----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): *1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 *2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 *5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 *8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 *17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 *18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 *19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 *21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 *23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 *25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 *31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): *1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 > 1 *2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 > 2 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 > 3 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 > 4 *5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 > 5 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 > 6 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 > 7 *8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 > 8 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 > 9 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 > 10 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 > 11 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 > 12 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 > 13 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 > 14 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 > 15 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 > 16 *17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 > 17 *18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 > 18 *19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 > 19 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 > 20 *21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 > 21 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 > 22 *23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 > 23 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 > 24 *25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 > 25 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 > 26 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 > 27 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 > 28 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 > 29 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 > 30 *31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 > 31 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 > 32 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 > 33 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 > 34 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 > 35 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 > 36 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 > 37 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 > 38 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 > 39 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 > 40 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 > 41 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 > 42 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 > 43 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 > 44 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 > 45 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 > 46 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 > 47 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 > 48 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 > 49 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 > 50 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 > 51 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 > 52 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 > 53 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 > 54 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 > 55 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): *1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 > 1 *2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 > 2 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 > 3 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 > 4 *5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 > 5 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 > 6 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 > 7 *8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 > 8 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 > 9 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 > 10 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 > 11 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 > 12 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 > 13 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 > 14 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 > 15 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 > 16 *17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 > 17 *18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 > 18 *19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 > 19 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 > 20 *21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 > 21 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 > 22 *23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 > 23 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 > 24 *25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 > 25 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 > 26 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 > 27 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 > 28 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 > 29 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 > 30 *31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 > 31 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 > 32 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 > 33 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 > 34 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 > 35 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 > 36 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 > 37 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 > 38 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 > 39 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 > 40 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 > 41 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 > 42 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 > 43 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 > 44 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 > 45 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 > 46 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 > 47 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 > 48 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 > 49 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 > 50 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 > 51 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 > 52 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 > 53 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 > 54 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 > 55 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5314569 -0.0000000 0.0000000 0.0000000 2.5314569 0.0000000 0.0000000 0.0000000 2.5274767 -------------------------- Born effective charges -------------------------- 1 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 2 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 3 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 4 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 5 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 0.1123801 -0.0000000 0.0979298 3.7804671 6 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 -0.1123801 -0.0000000 -0.0979298 3.7804671 7 Er 3.7603757 -0.0705006 -0.0973241 -0.0705006 3.6789686 0.0561901 -0.0848097 0.0489649 3.7804671 8 Er 3.7698518 -0.0392176 0.1717965 -0.0392176 3.7245672 -0.0991868 -0.0919226 0.0530715 3.7279624 9 Er 3.7603757 0.0705006 0.0973241 0.0705006 3.6789686 0.0561901 0.0848097 0.0489649 3.7804671 10 Er 3.7698518 -0.0392176 -0.1717965 -0.0392176 3.7245672 0.0991868 0.0919226 -0.0530715 3.7279624 11 Er 3.7698518 0.0392176 0.1717965 0.0392176 3.7245672 0.0991868 -0.0919226 -0.0530715 3.7279624 12 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 0.1983735 -0.0000000 -0.1061430 3.7279624 13 Er 3.7603757 0.0705006 -0.0973241 0.0705006 3.6789686 -0.0561901 -0.0848097 -0.0489649 3.7804671 14 Er 3.7603757 -0.0705006 0.0973241 -0.0705006 3.6789686 -0.0561901 0.0848097 -0.0489649 3.7804671 15 Er 3.7698518 0.0392176 -0.1717965 0.0392176 3.7245672 -0.0991868 0.0919226 0.0530715 3.7279624 16 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 -0.1983735 -0.0000000 0.1061430 3.7279624 17 F -1.1206124 -0.5612730 -0.0061992 -0.5612730 -1.7687146 0.0035791 -0.0112700 0.0065067 -0.8165455 18 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 -0.0018164 -0.0000000 0.0207251 -0.7864655 19 F -0.8415826 0.0187599 0.0330742 0.0296325 -1.1875318 -0.5921250 0.0708577 -0.5665842 -1.6653440 20 F -1.1219990 -0.1322660 0.5293324 -0.1431386 -0.9071154 0.2674194 0.5261052 0.2219275 -1.6653440 21 F -1.0924261 0.1759439 0.1695871 0.1759439 -1.2955886 0.0979111 0.1440758 0.0831822 -1.4055903 22 F -1.1206124 -0.5612730 0.0061992 -0.5612730 -1.7687146 -0.0035791 0.0112700 -0.0065067 -0.8165455 23 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 24 F -0.8415826 -0.0187599 0.0330742 -0.0296325 -1.1875318 0.5921250 0.0708577 0.5665842 -1.6653440 25 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 26 F -1.0800900 0.1673348 0.4962582 0.1564622 -0.9490244 -0.3247056 0.4552475 -0.3446567 -1.6653440 27 F -1.1219990 0.1322660 0.5293324 0.1431386 -0.9071154 -0.2674194 0.5261052 -0.2219275 -1.6653440 28 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 -0.1958223 -0.0000000 -0.1663644 -1.4055903 29 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 -0.0071582 -0.0000000 -0.0130135 -0.8165455 30 F -0.8415826 -0.0187599 -0.0330742 -0.0296325 -1.1875318 -0.5921250 -0.0708577 -0.5665842 -1.6653440 31 F -1.0960402 -0.1960102 -0.0951019 -0.1960102 -1.3223733 0.0549071 -0.1290293 0.0744951 -1.3955632 32 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 0.0071582 -0.0000000 0.0130135 -0.8165455 33 F -1.1643115 0.6040652 0.0015730 0.6040652 -1.8618258 0.0009082 -0.0179484 -0.0103625 -0.7864655 34 F -1.0800900 -0.1673348 0.4962582 -0.1564622 -0.9490244 0.3247056 0.4552475 0.3446567 -1.6653440 35 F -1.1206124 0.5612730 -0.0061992 0.5612730 -1.7687146 -0.0035791 -0.0112700 -0.0065067 -0.8165455 36 F -1.1643115 -0.6040652 -0.0015730 -0.6040652 -1.8618258 0.0009082 0.0179484 -0.0103625 -0.7864655 37 F -1.0960402 -0.1960102 0.0951019 -0.1960102 -1.3223733 -0.0549071 0.1290293 -0.0744951 -1.3955632 38 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 0.0018164 -0.0000000 -0.0207251 -0.7864655 39 F -1.0924261 -0.1759439 -0.1695871 -0.1759439 -1.2955886 0.0979111 -0.1440758 0.0831822 -1.4055903 40 F -1.1643115 0.6040652 -0.0015730 0.6040652 -1.8618258 -0.0009082 0.0179484 0.0103625 -0.7864655 41 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 0.1098143 -0.0000000 0.1489902 -1.3955632 42 F -1.1219990 -0.1322660 -0.5293324 -0.1431386 -0.9071154 -0.2674194 -0.5261052 -0.2219275 -1.6653440 43 F -1.1206124 0.5612730 0.0061992 0.5612730 -1.7687146 0.0035791 0.0112700 0.0065067 -0.8165455 44 F -0.8415826 0.0187599 -0.0330742 0.0296325 -1.1875318 0.5921250 -0.0708577 0.5665842 -1.6653440 45 F -1.0924261 -0.1759439 0.1695871 -0.1759439 -1.2955886 -0.0979111 0.1440758 -0.0831822 -1.4055903 46 F -1.0924261 0.1759439 -0.1695871 0.1759439 -1.2955886 -0.0979111 -0.1440758 -0.0831822 -1.4055903 47 F -1.0800900 -0.1673348 -0.4962582 -0.1564622 -0.9490244 -0.3247056 -0.4552475 -0.3446567 -1.6653440 48 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 -0.1098143 -0.0000000 -0.1489902 -1.3955632 49 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 50 F -1.0800900 0.1673348 -0.4962582 0.1564622 -0.9490244 0.3247056 -0.4552475 0.3446567 -1.6653440 51 F -1.1219990 0.1322660 -0.5293324 0.1431386 -0.9071154 0.2674194 -0.5261052 0.2219275 -1.6653440 52 F -1.0960402 0.1960102 0.0951019 0.1960102 -1.3223733 0.0549071 0.1290293 0.0744951 -1.3955632 53 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 54 F -1.1643115 -0.6040652 0.0015730 -0.6040652 -1.8618258 -0.0009082 -0.0179484 0.0103625 -0.7864655 55 F -1.0960402 0.1960102 -0.0951019 0.1960102 -1.3223733 -0.0549071 -0.1290293 -0.0744951 -1.3955632 56 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 0.1958223 -0.0000000 0.1663644 -1.4055903 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 14028/14028 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1282 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 230 eigenvectors found. (2) Block: 500 / 564 (2) 234 eigenvectors found. (2) Block: 564 / 564 (2) 54 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 234 eigenvectors found. (2) Block: 512 / 512 (2) 248 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1282, 1235), data: False |-- (206, 195), data: True |-- (512, 496), data: False |-- (512, 496), data: False |-- (512, 14), data: (512, 30) @ (30, 14) |-- (262, 248), data: True |-- (250, 234), data: True |-- (564, 544), data: False |-- (564, 544), data: False |-- (564, 26), data: (564, 46) @ (46, 26) |-- (64, 54), data: True |-- (250, 234), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.778 Solver_block: 200 / 560 - Time: 0.772 Solver_block: 300 / 560 - Time: 0.771 Solver_block: 400 / 560 - Time: 0.772 Solver_block: 500 / 560 - Time: 0.771 Solver_block: 560 / 560 - Time: 0.479 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.370 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 14028/14028 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1282 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 230 eigenvectors found. (2) Block: 500 / 564 (2) 234 eigenvectors found. (2) Block: 564 / 564 (2) 54 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 234 eigenvectors found. (2) Block: 512 / 512 (2) 248 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1282, 1235), data: False |-- (206, 195), data: True |-- (512, 496), data: False |-- (512, 496), data: False |-- (512, 14), data: (512, 30) @ (30, 14) |-- (262, 248), data: True |-- (250, 234), data: True |-- (564, 544), data: False |-- (564, 544), data: False |-- (564, 26), data: (564, 46) @ (46, 26) |-- (64, 54), data: True |-- (250, 234), data: True |-- (250, 230), 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 12:18:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:18:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): 1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): 1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 > 2 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 > 3 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 > 4 5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 > 5 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 > 6 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 > 7 8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 > 8 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 > 9 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 > 10 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 > 11 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 > 12 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 > 13 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 > 14 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 > 15 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 > 16 17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 > 17 18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 > 18 19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 > 19 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 > 20 21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 > 21 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 > 22 23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 > 23 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 > 24 25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 > 25 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 > 26 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 > 27 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 > 28 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 > 29 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 > 30 31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 > 31 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 > 32 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 > 33 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 > 34 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 > 35 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 > 36 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 > 37 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 > 38 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 > 39 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 > 40 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 > 41 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 > 42 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 > 43 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 > 44 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 > 45 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 > 46 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 > 47 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 > 48 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 > 49 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 > 50 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 > 51 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 > 52 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 > 53 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 > 54 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 > 55 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5314569 -0.0000000 0.0000000 0.0000000 2.5314569 0.0000000 0.0000000 0.0000000 2.5274767 -------------------------- Born effective charges -------------------------- 1 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 2 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 3 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 4 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 5 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 0.1123801 -0.0000000 0.0979298 3.7804671 6 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 -0.1123801 -0.0000000 -0.0979298 3.7804671 7 Er 3.7603757 -0.0705006 -0.0973241 -0.0705006 3.6789686 0.0561901 -0.0848097 0.0489649 3.7804671 8 Er 3.7698518 -0.0392176 0.1717965 -0.0392176 3.7245672 -0.0991868 -0.0919226 0.0530715 3.7279624 9 Er 3.7603757 0.0705006 0.0973241 0.0705006 3.6789686 0.0561901 0.0848097 0.0489649 3.7804671 10 Er 3.7698518 -0.0392176 -0.1717965 -0.0392176 3.7245672 0.0991868 0.0919226 -0.0530715 3.7279624 11 Er 3.7698518 0.0392176 0.1717965 0.0392176 3.7245672 0.0991868 -0.0919226 -0.0530715 3.7279624 12 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 0.1983735 -0.0000000 -0.1061430 3.7279624 13 Er 3.7603757 0.0705006 -0.0973241 0.0705006 3.6789686 -0.0561901 -0.0848097 -0.0489649 3.7804671 14 Er 3.7603757 -0.0705006 0.0973241 -0.0705006 3.6789686 -0.0561901 0.0848097 -0.0489649 3.7804671 15 Er 3.7698518 0.0392176 -0.1717965 0.0392176 3.7245672 -0.0991868 0.0919226 0.0530715 3.7279624 16 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 -0.1983735 -0.0000000 0.1061430 3.7279624 17 F -1.1206124 -0.5612730 -0.0061992 -0.5612730 -1.7687146 0.0035791 -0.0112700 0.0065067 -0.8165455 18 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 -0.0018164 -0.0000000 0.0207251 -0.7864655 19 F -0.8415826 0.0187599 0.0330742 0.0296325 -1.1875318 -0.5921250 0.0708577 -0.5665842 -1.6653440 20 F -1.1219990 -0.1322660 0.5293324 -0.1431386 -0.9071154 0.2674194 0.5261052 0.2219275 -1.6653440 21 F -1.0924261 0.1759439 0.1695871 0.1759439 -1.2955886 0.0979111 0.1440758 0.0831822 -1.4055903 22 F -1.1206124 -0.5612730 0.0061992 -0.5612730 -1.7687146 -0.0035791 0.0112700 -0.0065067 -0.8165455 23 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 24 F -0.8415826 -0.0187599 0.0330742 -0.0296325 -1.1875318 0.5921250 0.0708577 0.5665842 -1.6653440 25 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 26 F -1.0800900 0.1673348 0.4962582 0.1564622 -0.9490244 -0.3247056 0.4552475 -0.3446567 -1.6653440 27 F -1.1219990 0.1322660 0.5293324 0.1431386 -0.9071154 -0.2674194 0.5261052 -0.2219275 -1.6653440 28 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 -0.1958223 -0.0000000 -0.1663644 -1.4055903 29 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 -0.0071582 -0.0000000 -0.0130135 -0.8165455 30 F -0.8415826 -0.0187599 -0.0330742 -0.0296325 -1.1875318 -0.5921250 -0.0708577 -0.5665842 -1.6653440 31 F -1.0960402 -0.1960102 -0.0951019 -0.1960102 -1.3223733 0.0549071 -0.1290293 0.0744951 -1.3955632 32 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 0.0071582 -0.0000000 0.0130135 -0.8165455 33 F -1.1643115 0.6040652 0.0015730 0.6040652 -1.8618258 0.0009082 -0.0179484 -0.0103625 -0.7864655 34 F -1.0800900 -0.1673348 0.4962582 -0.1564622 -0.9490244 0.3247056 0.4552475 0.3446567 -1.6653440 35 F -1.1206124 0.5612730 -0.0061992 0.5612730 -1.7687146 -0.0035791 -0.0112700 -0.0065067 -0.8165455 36 F -1.1643115 -0.6040652 -0.0015730 -0.6040652 -1.8618258 0.0009082 0.0179484 -0.0103625 -0.7864655 37 F -1.0960402 -0.1960102 0.0951019 -0.1960102 -1.3223733 -0.0549071 0.1290293 -0.0744951 -1.3955632 38 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 0.0018164 -0.0000000 -0.0207251 -0.7864655 39 F -1.0924261 -0.1759439 -0.1695871 -0.1759439 -1.2955886 0.0979111 -0.1440758 0.0831822 -1.4055903 40 F -1.1643115 0.6040652 -0.0015730 0.6040652 -1.8618258 -0.0009082 0.0179484 0.0103625 -0.7864655 41 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 0.1098143 -0.0000000 0.1489902 -1.3955632 42 F -1.1219990 -0.1322660 -0.5293324 -0.1431386 -0.9071154 -0.2674194 -0.5261052 -0.2219275 -1.6653440 43 F -1.1206124 0.5612730 0.0061992 0.5612730 -1.7687146 0.0035791 0.0112700 0.0065067 -0.8165455 44 F -0.8415826 0.0187599 -0.0330742 0.0296325 -1.1875318 0.5921250 -0.0708577 0.5665842 -1.6653440 45 F -1.0924261 -0.1759439 0.1695871 -0.1759439 -1.2955886 -0.0979111 0.1440758 -0.0831822 -1.4055903 46 F -1.0924261 0.1759439 -0.1695871 0.1759439 -1.2955886 -0.0979111 -0.1440758 -0.0831822 -1.4055903 47 F -1.0800900 -0.1673348 -0.4962582 -0.1564622 -0.9490244 -0.3247056 -0.4552475 -0.3446567 -1.6653440 48 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 -0.1098143 -0.0000000 -0.1489902 -1.3955632 49 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 50 F -1.0800900 0.1673348 -0.4962582 0.1564622 -0.9490244 0.3247056 -0.4552475 0.3446567 -1.6653440 51 F -1.1219990 0.1322660 -0.5293324 0.1431386 -0.9071154 0.2674194 -0.5261052 0.2219275 -1.6653440 52 F -1.0960402 0.1960102 0.0951019 0.1960102 -1.3223733 0.0549071 0.1290293 0.0744951 -1.3955632 53 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 54 F -1.1643115 -0.6040652 0.0015730 -0.6040652 -1.8618258 -0.0009082 -0.0179484 0.0103625 -0.7864655 55 F -1.0960402 0.1960102 -0.0951019 0.1960102 -1.3223733 -0.0549071 -0.1290293 -0.0744951 -1.3955632 56 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 0.1958223 -0.0000000 0.1663644 -1.4055903 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 8, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 12:18:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): 1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.074024467971794 0.000000000000000 0.000000000000000 b -4.037012233985897 6.992310300040710 0.000000000000000 c 0.000000000000000 0.000000000000000 13.187940570000000 Atomic positions (fractional): 1 Rb 0.66666666666667 0.33333333333333 0.25904014129074 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.49696620680049 85.468 > 2 3 Rb 0.33333333333333 0.66666666666667 0.75904014129074 85.468 > 3 4 Rb 0.00000000000000 0.00000000000000 0.99696620680049 85.468 > 4 5 Er 0.50594223264021 0.01188446528042 0.51316448713479 167.259 > 5 6 Er 0.49405776735979 0.98811553471958 0.01316448713479 167.259 > 6 7 Er 0.49405776735979 0.50594223264021 0.01316448713479 167.259 > 7 8 Er 0.17456128175270 0.82543871824730 0.25237368348225 167.259 > 8 9 Er 0.01188446528042 0.50594223264021 0.01316448713479 167.259 > 9 10 Er 0.82543871824730 0.17456128175270 0.75237368348225 167.259 > 10 11 Er 0.34912256350540 0.17456128175270 0.75237368348225 167.259 > 11 12 Er 0.17456128175270 0.34912256350540 0.25237368348225 167.259 > 12 13 Er 0.98811553471958 0.49405776735979 0.51316448713479 167.259 > 13 14 Er 0.50594223264021 0.49405776735979 0.51316448713479 167.259 > 14 15 Er 0.65087743649460 0.82543871824730 0.25237368348225 167.259 > 15 16 Er 0.82543871824730 0.65087743649460 0.75237368348225 167.259 > 16 17 F 0.77750103985192 0.22249896014808 0.04995885775579 18.998 > 17 18 F 0.11019167234224 0.22038334468448 0.72175376254923 18.998 > 18 19 F 0.33991860339578 0.33509462506654 0.88262406357213 18.998 > 19 20 F 0.66490537493346 0.66008139660422 0.88262406357213 18.998 > 20 21 F 0.95918705902217 0.47959352951109 0.68723642961717 18.998 > 21 22 F 0.22249896014808 0.77750103985192 0.54995885775579 18.998 > 22 23 F 0.33333333333333 0.66666666666667 0.30056693712812 18.998 > 23 24 F 0.00482397832924 0.66490537493346 0.38262406357213 18.998 > 24 25 F 0.33333333333333 0.66666666666667 0.96945945949669 18.998 > 25 26 F 0.66008139660422 0.99517602167076 0.38262406357213 18.998 > 26 27 F 0.00482397832924 0.33991860339578 0.38262406357213 18.998 > 27 28 F 0.52040647048891 0.04081294097783 0.68723642961717 18.998 > 28 29 F 0.77750103985192 0.55500207970384 0.04995885775579 18.998 > 29 30 F 0.99517602167076 0.33509462506654 0.88262406357213 18.998 > 30 31 F 0.81597060763179 0.18402939236821 0.57693373741113 18.998 > 31 32 F 0.22249896014808 0.44499792029616 0.54995885775579 18.998 > 32 33 F 0.77961665531553 0.88980832765776 0.72175376254923 18.998 > 33 34 F 0.66490537493346 0.00482397832924 0.88262406357213 18.998 > 34 35 F 0.55500207970384 0.77750103985192 0.54995885775579 18.998 > 35 36 F 0.11019167234224 0.88980832765776 0.72175376254923 18.998 > 36 37 F 0.18402939236821 0.81597060763179 0.07693373741113 18.998 > 37 38 F 0.88980832765776 0.77961665531553 0.22175376254923 18.998 > 38 39 F 0.52040647048891 0.47959352951109 0.68723642961717 18.998 > 39 40 F 0.22038334468448 0.11019167234224 0.22175376254923 18.998 > 40 41 F 0.18402939236821 0.36805878473641 0.07693373741113 18.998 > 41 42 F 0.33509462506654 0.33991860339578 0.38262406357213 18.998 > 42 43 F 0.44499792029616 0.22249896014808 0.04995885775579 18.998 > 43 44 F 0.66008139660422 0.66490537493346 0.38262406357213 18.998 > 44 45 F 0.47959352951109 0.52040647048891 0.18723642961717 18.998 > 45 46 F 0.04081294097783 0.52040647048891 0.18723642961717 18.998 > 46 47 F 0.33509462506654 0.99517602167076 0.38262406357213 18.998 > 47 48 F 0.81597060763179 0.63194121526359 0.57693373741113 18.998 > 48 49 F 0.66666666666667 0.33333333333333 0.46945945949669 18.998 > 49 50 F 0.33991860339578 0.00482397832924 0.88262406357213 18.998 > 50 51 F 0.99517602167076 0.66008139660422 0.88262406357213 18.998 > 51 52 F 0.36805878473641 0.18402939236821 0.57693373741113 18.998 > 52 53 F 0.66666666666667 0.33333333333333 0.80056693712812 18.998 > 53 54 F 0.88980832765776 0.11019167234224 0.22175376254923 18.998 > 54 55 F 0.63194121526359 0.81597060763179 0.07693373741113 18.998 > 55 56 F 0.47959352951109 0.95918705902217 0.18723642961717 18.998 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5314569 -0.0000000 0.0000000 0.0000000 2.5314569 0.0000000 0.0000000 0.0000000 2.5274767 -------------------------- Born effective charges -------------------------- 1 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 2 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 3 Rb 1.2863794 0.0000000 0.0000000 -0.0000000 1.2863794 -0.0000000 -0.0000000 0.0000000 1.2880091 4 Rb 1.3525837 0.0000000 0.0000000 -0.0000000 1.3525837 -0.0000000 -0.0000000 0.0000000 1.1517911 5 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 0.1123801 -0.0000000 0.0979298 3.7804671 6 Er 3.6382651 0.0000000 0.0000000 -0.0000000 3.8010792 -0.1123801 -0.0000000 -0.0979298 3.7804671 7 Er 3.7603757 -0.0705006 -0.0973241 -0.0705006 3.6789686 0.0561901 -0.0848097 0.0489649 3.7804671 8 Er 3.7698518 -0.0392176 0.1717965 -0.0392176 3.7245672 -0.0991868 -0.0919226 0.0530715 3.7279624 9 Er 3.7603757 0.0705006 0.0973241 0.0705006 3.6789686 0.0561901 0.0848097 0.0489649 3.7804671 10 Er 3.7698518 -0.0392176 -0.1717965 -0.0392176 3.7245672 0.0991868 0.0919226 -0.0530715 3.7279624 11 Er 3.7698518 0.0392176 0.1717965 0.0392176 3.7245672 0.0991868 -0.0919226 -0.0530715 3.7279624 12 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 0.1983735 -0.0000000 -0.1061430 3.7279624 13 Er 3.7603757 0.0705006 -0.0973241 0.0705006 3.6789686 -0.0561901 -0.0848097 -0.0489649 3.7804671 14 Er 3.7603757 -0.0705006 0.0973241 -0.0705006 3.6789686 -0.0561901 0.0848097 -0.0489649 3.7804671 15 Er 3.7698518 0.0392176 -0.1717965 0.0392176 3.7245672 -0.0991868 0.0919226 0.0530715 3.7279624 16 Er 3.7019249 0.0000000 0.0000000 -0.0000000 3.7924941 -0.1983735 -0.0000000 0.1061430 3.7279624 17 F -1.1206124 -0.5612730 -0.0061992 -0.5612730 -1.7687146 0.0035791 -0.0112700 0.0065067 -0.8165455 18 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 -0.0018164 -0.0000000 0.0207251 -0.7864655 19 F -0.8415826 0.0187599 0.0330742 0.0296325 -1.1875318 -0.5921250 0.0708577 -0.5665842 -1.6653440 20 F -1.1219990 -0.1322660 0.5293324 -0.1431386 -0.9071154 0.2674194 0.5261052 0.2219275 -1.6653440 21 F -1.0924261 0.1759439 0.1695871 0.1759439 -1.2955886 0.0979111 0.1440758 0.0831822 -1.4055903 22 F -1.1206124 -0.5612730 0.0061992 -0.5612730 -1.7687146 -0.0035791 0.0112700 -0.0065067 -0.8165455 23 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 24 F -0.8415826 -0.0187599 0.0330742 -0.0296325 -1.1875318 0.5921250 0.0708577 0.5665842 -1.6653440 25 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 26 F -1.0800900 0.1673348 0.4962582 0.1564622 -0.9490244 -0.3247056 0.4552475 -0.3446567 -1.6653440 27 F -1.1219990 0.1322660 0.5293324 0.1431386 -0.9071154 -0.2674194 0.5261052 -0.2219275 -1.6653440 28 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 -0.1958223 -0.0000000 -0.1663644 -1.4055903 29 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 -0.0071582 -0.0000000 -0.0130135 -0.8165455 30 F -0.8415826 -0.0187599 -0.0330742 -0.0296325 -1.1875318 -0.5921250 -0.0708577 -0.5665842 -1.6653440 31 F -1.0960402 -0.1960102 -0.0951019 -0.1960102 -1.3223733 0.0549071 -0.1290293 0.0744951 -1.3955632 32 F -2.0927657 0.0000000 0.0000000 -0.0000000 -0.7965612 0.0071582 -0.0000000 0.0130135 -0.8165455 33 F -1.1643115 0.6040652 0.0015730 0.6040652 -1.8618258 0.0009082 -0.0179484 -0.0103625 -0.7864655 34 F -1.0800900 -0.1673348 0.4962582 -0.1564622 -0.9490244 0.3247056 0.4552475 0.3446567 -1.6653440 35 F -1.1206124 0.5612730 -0.0061992 0.5612730 -1.7687146 -0.0035791 -0.0112700 -0.0065067 -0.8165455 36 F -1.1643115 -0.6040652 -0.0015730 -0.6040652 -1.8618258 0.0009082 0.0179484 -0.0103625 -0.7864655 37 F -1.0960402 -0.1960102 0.0951019 -0.1960102 -1.3223733 -0.0549071 0.1290293 -0.0744951 -1.3955632 38 F -2.2105830 0.0000000 0.0000000 -0.0000000 -0.8155543 0.0018164 -0.0000000 -0.0207251 -0.7864655 39 F -1.0924261 -0.1759439 -0.1695871 -0.1759439 -1.2955886 0.0979111 -0.1440758 0.0831822 -1.4055903 40 F -1.1643115 0.6040652 -0.0015730 0.6040652 -1.8618258 -0.0009082 0.0179484 0.0103625 -0.7864655 41 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 0.1098143 -0.0000000 0.1489902 -1.3955632 42 F -1.1219990 -0.1322660 -0.5293324 -0.1431386 -0.9071154 -0.2674194 -0.5261052 -0.2219275 -1.6653440 43 F -1.1206124 0.5612730 0.0061992 0.5612730 -1.7687146 0.0035791 0.0112700 0.0065067 -0.8165455 44 F -0.8415826 0.0187599 -0.0330742 0.0296325 -1.1875318 0.5921250 -0.0708577 0.5665842 -1.6653440 45 F -1.0924261 -0.1759439 0.1695871 -0.1759439 -1.2955886 -0.0979111 0.1440758 -0.0831822 -1.4055903 46 F -1.0924261 0.1759439 -0.1695871 0.1759439 -1.2955886 -0.0979111 -0.1440758 -0.0831822 -1.4055903 47 F -1.0800900 -0.1673348 -0.4962582 -0.1564622 -0.9490244 -0.3247056 -0.4552475 -0.3446567 -1.6653440 48 F -1.4355398 0.0000000 0.0000000 -0.0000000 -0.9828737 -0.1098143 -0.0000000 -0.1489902 -1.3955632 49 F -1.4467628 0.0000000 0.0000000 -0.0000000 -1.4467628 -0.0000000 -0.0000000 0.0000000 -0.9277923 50 F -1.0800900 0.1673348 -0.4962582 0.1564622 -0.9490244 0.3247056 -0.4552475 0.3446567 -1.6653440 51 F -1.1219990 0.1322660 -0.5293324 0.1431386 -0.9071154 0.2674194 -0.5261052 0.2219275 -1.6653440 52 F -1.0960402 0.1960102 0.0951019 0.1960102 -1.3223733 0.0549071 0.1290293 0.0744951 -1.3955632 53 F -1.4226634 0.0000000 0.0000000 -0.0000000 -1.4226634 -0.0000000 -0.0000000 0.0000000 -0.8327390 54 F -1.1643115 -0.6040652 0.0015730 -0.6040652 -1.8618258 -0.0009082 -0.0179484 0.0103625 -0.7864655 55 F -1.0960402 0.1960102 -0.0951019 0.1960102 -1.3223733 -0.0549071 -0.1290293 -0.0744951 -1.3955632 56 F -1.3971698 0.0000000 0.0000000 -0.0000000 -0.9908448 0.1958223 -0.0000000 0.1663644 -1.4055903 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 4 ] 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: 0.46, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -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 1.489 ( -0.000 0.000 0.000) 0.000 1.489 ( 0.000 -0.000 0.000) 0.000 1.682 ( 0.000 0.000 -0.000) 0.000 1.726 ( 0.000 -0.000 0.000) 0.000 1.768 ( 0.000 0.000 -0.000) 0.000 1.768 ( 0.000 0.000 -0.000) 0.000 1.805 ( -0.000 0.000 0.000) 0.000 2.203 ( 0.000 -0.000 -0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.289 ( -0.000 0.000 -0.000) 0.000 2.340 ( 0.000 -0.000 -0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 -0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 -0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 -0.000 0.000) 0.000 2.717 ( -0.000 -0.000 -0.000) 0.000 2.717 ( 0.000 0.000 -0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 -0.000) 0.000 2.997 ( -0.000 0.000 0.000) 0.000 3.197 ( -0.000 -0.000 -0.000) 0.000 3.270 ( 0.000 0.000 -0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 -0.000) 0.000 3.434 ( -0.000 -0.000 0.000) 0.000 3.452 ( 0.000 -0.000 -0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 -0.000 -0.000) 0.000 4.052 ( -0.000 0.000 -0.000) 0.000 4.052 ( 0.000 -0.000 -0.000) 0.000 4.063 ( 0.000 -0.000 0.000) 0.000 4.088 ( -0.000 0.000 0.000) 0.000 4.092 ( 0.000 -0.000 -0.000) 0.000 4.092 ( -0.000 0.000 0.000) 0.000 4.224 ( 0.000 -0.000 0.000) 0.000 4.224 ( 0.000 -0.000 0.000) 0.000 4.239 ( -0.000 -0.000 -0.000) 0.000 4.239 ( -0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 -0.000) 0.000 4.571 ( 0.000 -0.000 0.000) 0.000 4.571 ( -0.000 -0.000 0.000) 0.000 4.580 ( -0.000 0.000 0.000) 0.000 4.580 ( -0.000 0.000 0.000) 0.000 4.753 ( 0.000 -0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 -0.000 0.000) 0.000 5.076 ( 0.000 -0.000 -0.000) 0.000 5.076 ( 0.000 -0.000 0.000) 0.000 5.203 ( 0.000 -0.000 -0.000) 0.000 5.271 ( 0.000 -0.000 -0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.433 ( -0.000 -0.000 0.000) 0.000 5.602 ( 0.000 -0.000 -0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 5.815 ( -0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 -0.000) 0.000 6.048 ( 0.000 0.000 -0.000) 0.000 6.054 ( 0.000 -0.000 -0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 -0.000 0.000) 0.000 6.297 ( 0.000 -0.000 0.000) 0.000 6.297 ( 0.000 -0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.586 ( -0.000 -0.000 -0.000) 0.000 6.736 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 -0.000 0.000) 0.000 6.983 ( 0.000 -0.000 -0.000) 0.000 6.983 ( 0.000 -0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 -0.000) 0.000 7.375 ( 0.000 0.000 0.000) 0.000 7.375 ( 0.000 -0.000 -0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 -0.000) 0.000 7.551 ( -0.000 -0.000 -0.000) 0.000 7.578 ( 0.000 0.000 -0.000) 0.000 7.683 ( 0.000 -0.000 0.000) 0.000 7.756 ( 0.000 -0.000 0.000) 0.000 7.756 ( -0.000 0.000 -0.000) 0.000 7.885 ( 0.000 0.000 0.000) 0.000 7.885 ( 0.000 0.000 0.000) 0.000 7.990 ( -0.000 -0.000 0.000) 0.000 7.990 ( 0.000 -0.000 -0.000) 0.000 8.018 ( 0.000 0.000 -0.000) 0.000 8.018 ( 0.000 -0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.205 ( -0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.382 ( -0.000 0.000 0.000) 0.000 8.458 ( 0.000 -0.000 -0.000) 0.000 8.458 ( 0.000 0.000 -0.000) 0.000 8.832 ( -0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 -0.000) 0.000 8.876 ( 0.000 -0.000 -0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 -0.000 -0.000) 0.000 9.170 ( 0.000 -0.000 -0.000) 0.000 9.343 ( -0.000 0.000 0.000) 0.000 9.468 ( 0.000 -0.000 0.000) 0.000 9.685 ( 0.000 -0.000 0.000) 0.000 9.978 ( -0.000 0.000 0.000) 0.000 10.243 ( 0.000 -0.000 -0.000) 0.000 10.243 ( 0.000 0.000 -0.000) 0.000 10.321 ( 0.000 -0.000 -0.000) 0.000 10.321 ( 0.000 0.000 0.000) 0.000 10.422 ( 0.000 0.000 -0.000) 0.000 10.474 ( 0.000 -0.000 -0.000) 0.000 10.591 ( -0.000 -0.000 0.000) 0.000 10.595 ( 0.000 -0.000 0.000) 0.000 10.608 ( 0.000 0.000 -0.000) 0.000 10.608 ( -0.000 0.000 0.000) 0.000 10.634 ( 0.000 0.000 0.000) 0.000 10.634 ( 0.000 0.000 0.000) 0.000 10.720 ( 0.000 -0.000 -0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.796 ( 0.000 0.000 0.000) 0.000 10.960 ( 0.000 -0.000 -0.000) 0.000 11.014 ( 0.000 -0.000 0.000) 0.000 11.014 ( 0.000 0.000 -0.000) 0.000 11.110 ( 0.000 0.000 0.000) 0.000 11.110 ( 0.000 0.000 -0.000) 0.000 11.305 ( -0.000 0.000 0.000) 0.000 11.305 ( 0.000 0.000 0.000) 0.000 11.380 ( 0.000 0.000 0.000) 0.000 11.396 ( 0.000 -0.000 0.000) 0.000 11.396 ( 0.000 -0.000 -0.000) 0.000 11.677 ( 0.000 0.000 0.000) 0.000 11.865 ( 0.000 0.000 0.000) 0.000 11.865 ( 0.000 0.000 -0.000) 0.000 11.927 ( 0.000 -0.000 0.000) 0.000 11.958 ( 0.000 0.000 0.000) 0.000 11.958 ( 0.000 -0.000 0.000) 0.000 12.093 ( 0.000 0.000 0.000) 0.000 12.093 ( 0.000 0.000 0.000) 0.000 12.120 ( -0.000 0.000 0.000) 0.000 12.120 ( 0.000 0.000 0.000) 0.000 12.195 ( -0.000 0.000 -0.000) 0.000 12.228 ( 0.000 -0.000 0.000) 0.000 12.274 ( 0.000 0.000 -0.000) 0.000 14.677 ( 0.000 0.000 0.000) 0.000 14.677 ( 0.000 0.000 0.000) 0.000 14.753 ( 0.000 0.000 -0.000) 0.000 14.753 ( 0.000 0.000 0.000) 0.000 14.886 ( 0.000 0.000 0.000) 0.000 15.261 ( 0.000 0.000 0.000) 0.000 15.261 ( 0.000 0.000 -0.000) 0.000 15.416 ( 0.000 0.000 0.000) 0.000 15.416 ( -0.000 0.000 0.000) 0.000 16.101 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 20.752 11.981 0.000) 23.962 0.491 ( 19.969 11.529 0.000) 23.058 0.934 ( 37.478 21.638 0.000) 43.275 1.513 ( 2.093 1.209 0.000) 2.417 1.600 ( 7.533 4.349 0.000) 8.698 1.693 ( 0.631 0.364 0.000) 0.729 1.699 ( -1.854 -1.071 0.000) 2.141 1.724 ( -0.049 -0.028 0.000) 0.056 1.803 ( 2.850 1.645 0.000) 3.290 1.957 ( 8.629 4.982 0.000) 9.964 2.181 ( -2.144 -1.238 0.000) 2.476 2.281 ( -0.597 -0.345 0.000) 0.689 2.325 ( 1.372 0.792 0.000) 1.585 2.341 ( 0.954 0.551 0.000) 1.102 2.342 ( 0.697 0.402 0.000) 0.804 2.556 ( -0.434 -0.251 0.000) 0.501 2.579 ( -0.739 -0.426 0.000) 0.853 2.595 ( -3.400 -1.963 0.000) 3.927 2.609 ( 2.246 1.297 0.000) 2.594 2.661 ( 0.450 0.260 0.000) 0.520 2.698 ( -0.457 -0.264 0.000) 0.528 2.753 ( 2.387 1.378 0.000) 2.756 2.760 ( 2.245 1.296 0.000) 2.593 2.787 ( 2.886 1.666 0.000) 3.333 2.903 ( -1.915 -1.106 0.000) 2.211 2.961 ( -2.963 -1.711 0.000) 3.421 2.965 ( -1.498 -0.865 0.000) 1.729 3.103 ( -7.321 -4.227 0.000) 8.453 3.210 ( -6.605 -3.813 0.000) 7.627 3.265 ( -0.509 -0.294 0.000) 0.588 3.360 ( -0.308 -0.178 0.000) 0.355 3.407 ( 2.307 1.332 0.000) 2.664 3.521 ( 2.577 1.488 0.000) 2.975 3.546 ( 2.879 1.662 0.000) 3.325 3.670 ( 9.358 5.403 0.000) 10.805 3.835 ( -9.384 -5.418 0.000) 10.835 4.063 ( -0.533 -0.308 0.000) 0.616 4.064 ( 0.721 0.417 0.000) 0.833 4.110 ( 0.732 0.422 0.000) 0.845 4.145 ( 1.077 0.622 0.000) 1.244 4.209 ( -1.011 -0.584 0.000) 1.167 4.216 ( 0.902 0.521 0.000) 1.041 4.283 ( 3.337 1.927 0.000) 3.854 4.314 ( 8.902 5.139 0.000) 10.279 4.337 ( -2.157 -1.245 0.000) 2.491 4.428 ( 1.272 0.734 0.000) 1.469 4.586 ( 1.118 0.645 0.000) 1.291 4.596 ( 1.948 1.124 0.000) 2.249 4.611 ( 2.386 1.378 0.000) 2.756 4.662 ( 3.969 2.291 0.000) 4.583 4.756 ( 0.467 0.270 0.000) 0.539 5.012 ( -1.261 -0.728 0.000) 1.456 5.050 ( -2.001 -1.155 0.000) 2.311 5.077 ( 0.069 0.040 0.000) 0.080 5.187 ( -0.791 -0.456 0.000) 0.913 5.230 ( 0.463 0.267 0.000) 0.535 5.270 ( -0.070 -0.041 0.000) 0.081 5.277 ( 0.202 0.117 0.000) 0.234 5.322 ( 1.920 1.108 0.000) 2.217 5.419 ( -1.320 -0.762 0.000) 1.525 5.592 ( -1.479 -0.854 0.000) 1.708 5.658 ( -0.968 -0.559 0.000) 1.118 5.670 ( -0.726 -0.419 0.000) 0.839 5.699 ( -5.641 -3.257 0.000) 6.513 5.757 ( -1.638 -0.946 0.000) 1.891 5.795 ( 0.075 0.043 0.000) 0.086 5.803 ( 0.778 0.449 0.000) 0.898 5.898 ( 3.864 2.231 0.000) 4.461 5.924 ( 4.812 2.778 0.000) 5.557 6.066 ( 1.699 0.981 0.000) 1.961 6.075 ( -0.153 -0.088 0.000) 0.177 6.121 ( 5.372 3.102 0.000) 6.203 6.235 ( -2.442 -1.410 0.000) 2.820 6.300 ( -0.397 -0.229 0.000) 0.459 6.308 ( 6.037 3.485 0.000) 6.971 6.338 ( 7.636 4.409 0.000) 8.818 6.481 ( -3.821 -2.206 0.000) 4.412 6.544 ( -3.223 -1.861 0.000) 3.721 6.753 ( 1.017 0.587 0.000) 1.175 6.790 ( 3.829 2.211 0.000) 4.422 6.951 ( -2.626 -1.516 0.000) 3.032 7.078 ( -3.528 -2.037 0.000) 4.073 7.108 ( -1.192 -0.688 0.000) 1.376 7.110 ( -1.708 -0.986 0.000) 1.973 7.232 ( -0.143 -0.082 0.000) 0.165 7.316 ( -3.504 -2.023 0.000) 4.046 7.360 ( -1.632 -0.942 0.000) 1.884 7.463 ( -1.648 -0.952 0.000) 1.903 7.470 ( -3.645 -2.104 0.000) 4.208 7.495 ( -1.137 -0.657 0.000) 1.313 7.563 ( 0.590 0.341 0.000) 0.681 7.588 ( 0.102 0.059 0.000) 0.118 7.600 ( -2.776 -1.603 0.000) 3.205 7.724 ( -2.114 -1.221 0.000) 2.441 7.745 ( -6.907 -3.988 0.000) 7.976 7.783 ( 1.608 0.929 0.000) 1.857 7.838 ( -2.397 -1.384 0.000) 2.768 7.907 ( -3.055 -1.764 0.000) 3.528 8.007 ( 1.565 0.903 0.000) 1.807 8.026 ( -1.283 -0.741 0.000) 1.481 8.037 ( -1.249 -0.721 0.000) 1.443 8.067 ( 2.605 1.504 0.000) 3.008 8.128 ( 0.809 0.467 0.000) 0.934 8.210 ( -3.527 -2.036 0.000) 4.072 8.211 ( 0.520 0.300 0.000) 0.601 8.410 ( 5.438 3.140 0.000) 6.280 8.439 ( -1.501 -0.866 0.000) 1.733 8.455 ( 5.537 3.197 0.000) 6.393 8.565 ( 5.754 3.322 0.000) 6.645 8.798 ( -1.444 -0.834 0.000) 1.667 8.799 ( -2.696 -1.557 0.000) 3.113 8.885 ( -0.229 -0.132 0.000) 0.265 8.925 ( 0.259 0.150 0.000) 0.299 8.941 ( 3.985 2.301 0.000) 4.601 9.227 ( -0.073 -0.042 0.000) 0.084 9.405 ( 7.460 4.307 0.000) 8.614 9.421 ( -3.593 -2.074 0.000) 4.148 9.488 ( -2.645 -1.527 0.000) 3.054 9.702 ( 1.278 0.738 0.000) 1.475 9.942 ( -2.821 -1.629 0.000) 3.257 10.234 ( -0.872 -0.504 0.000) 1.007 10.293 ( -2.190 -1.264 0.000) 2.528 10.329 ( 0.394 0.228 0.000) 0.455 10.381 ( -2.380 -1.374 0.000) 2.748 10.434 ( -2.159 -1.247 0.000) 2.493 10.541 ( -2.893 -1.670 0.000) 3.340 10.551 ( -1.988 -1.148 0.000) 2.296 10.564 ( -1.409 -0.814 0.000) 1.627 10.587 ( -0.034 -0.020 0.000) 0.039 10.641 ( 1.235 0.713 0.000) 1.426 10.692 ( -2.093 -1.208 0.000) 2.416 10.708 ( 4.797 2.769 0.000) 5.539 10.734 ( 0.440 0.254 0.000) 0.509 10.778 ( -1.246 -0.720 0.000) 1.439 10.819 ( 5.464 3.154 0.000) 6.309 10.941 ( -1.107 -0.639 0.000) 1.279 11.005 ( -0.511 -0.295 0.000) 0.591 11.049 ( -0.978 -0.564 0.000) 1.129 11.126 ( 0.204 0.118 0.000) 0.236 11.127 ( -0.146 -0.084 0.000) 0.168 11.243 ( -2.817 -1.627 0.000) 3.253 11.270 ( -3.561 -2.056 0.000) 4.112 11.305 ( 0.139 0.080 0.000) 0.161 11.432 ( 2.761 1.594 0.000) 3.188 11.519 ( 5.094 2.941 0.000) 5.882 11.665 ( -1.072 -0.619 0.000) 1.237 11.765 ( -4.589 -2.649 0.000) 5.299 11.776 ( -4.927 -2.845 0.000) 5.689 11.868 ( -4.537 -2.620 0.000) 5.239 11.955 ( -0.601 -0.347 0.000) 0.694 12.018 ( -0.583 -0.337 0.000) 0.673 12.078 ( -0.848 -0.489 0.000) 0.979 12.123 ( 2.301 1.328 0.000) 2.656 12.147 ( 0.756 0.437 0.000) 0.873 12.261 ( 4.889 2.823 0.000) 5.645 12.295 ( 1.689 0.975 0.000) 1.950 12.520 ( 16.385 9.460 0.000) 18.920 13.580 ( -1.382 -0.798 0.000) 1.596 14.673 ( -0.244 -0.141 0.000) 0.282 14.683 ( -5.476 -3.161 0.000) 6.323 14.748 ( -0.456 -0.263 0.000) 0.527 14.781 ( -4.927 -2.845 0.000) 5.690 14.949 ( 2.390 1.380 0.000) 2.760 15.260 ( -0.211 -0.122 0.000) 0.244 15.269 ( 0.679 0.392 0.000) 0.784 15.411 ( -0.397 -0.229 0.000) 0.458 15.994 ( -2.346 -1.354 0.000) 2.709 16.061 ( -3.000 -1.732 0.000) 3.465 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 16.507 9.530 0.000) 19.060 0.956 ( 18.711 10.803 0.000) 21.605 1.580 ( 2.546 1.470 0.000) 2.940 1.631 ( -1.576 -0.910 0.000) 1.820 1.663 ( 6.870 3.966 0.000) 7.933 1.694 ( -0.238 -0.137 0.000) 0.274 1.753 ( 19.011 10.976 0.000) 21.952 1.852 ( 9.307 5.373 0.000) 10.746 1.895 ( 4.771 2.755 0.000) 5.510 2.097 ( -4.868 -2.810 0.000) 5.621 2.163 ( 8.266 4.773 0.000) 9.545 2.278 ( 0.389 0.225 0.000) 0.449 2.296 ( -2.087 -1.205 0.000) 2.410 2.363 ( -0.727 -0.420 0.000) 0.840 2.404 ( 2.394 1.382 0.000) 2.764 2.459 ( -3.549 -2.049 0.000) 4.098 2.534 ( -1.770 -1.022 0.000) 2.044 2.603 ( 0.468 0.270 0.000) 0.540 2.610 ( -1.448 -0.836 0.000) 1.672 2.651 ( -3.337 -1.926 0.000) 3.853 2.701 ( 1.626 0.939 0.000) 1.878 2.787 ( -1.034 -0.597 0.000) 1.194 2.794 ( 0.454 0.262 0.000) 0.524 2.822 ( -1.130 -0.653 0.000) 1.305 2.885 ( 1.304 0.753 0.000) 1.506 2.931 ( -3.657 -2.111 0.000) 4.223 2.945 ( 2.207 1.274 0.000) 2.548 3.024 ( -7.153 -4.130 0.000) 8.259 3.045 ( 6.584 3.802 0.000) 7.603 3.262 ( 0.427 0.246 0.000) 0.493 3.355 ( -1.201 -0.694 0.000) 1.387 3.502 ( 4.795 2.769 0.000) 5.537 3.541 ( -4.789 -2.765 0.000) 5.530 3.586 ( 2.261 1.306 0.000) 2.611 3.681 ( -2.027 -1.170 0.000) 2.341 3.892 ( 8.304 4.794 0.000) 9.588 4.017 ( -1.846 -1.066 0.000) 2.131 4.070 ( -0.411 -0.237 0.000) 0.475 4.093 ( -1.160 -0.670 0.000) 1.340 4.172 ( -0.157 -0.091 0.000) 0.181 4.199 ( 0.263 0.152 0.000) 0.304 4.292 ( 4.225 2.439 0.000) 4.878 4.303 ( 0.427 0.246 0.000) 0.493 4.385 ( 4.845 2.797 0.000) 5.595 4.446 ( 0.018 0.010 0.000) 0.021 4.480 ( 4.711 2.720 0.000) 5.440 4.620 ( 1.677 0.968 0.000) 1.937 4.652 ( 2.756 1.591 0.000) 3.183 4.685 ( 3.556 2.053 0.000) 4.106 4.743 ( 1.893 1.093 0.000) 2.186 4.784 ( 1.223 0.706 0.000) 1.413 4.988 ( -0.301 -0.174 0.000) 0.348 4.994 ( -2.367 -1.367 0.000) 2.733 5.092 ( 1.576 0.910 0.000) 1.819 5.149 ( -2.722 -1.572 0.000) 3.143 5.214 ( 0.209 0.121 0.000) 0.241 5.269 ( 0.047 0.027 0.000) 0.054 5.307 ( -0.132 -0.076 0.000) 0.152 5.380 ( 1.646 0.950 0.000) 1.901 5.415 ( 3.283 1.895 0.000) 3.790 5.536 ( -1.429 -0.825 0.000) 1.650 5.547 ( -6.708 -3.873 0.000) 7.745 5.635 ( -0.867 -0.501 0.000) 1.001 5.668 ( -0.167 -0.097 0.000) 0.193 5.717 ( -1.578 -0.911 0.000) 1.822 5.786 ( -2.041 -1.179 0.000) 2.357 5.847 ( 2.906 1.678 0.000) 3.356 5.956 ( -2.493 -1.440 0.000) 2.879 5.964 ( 0.422 0.243 0.000) 0.487 6.086 ( 0.704 0.407 0.000) 0.813 6.116 ( 2.309 1.333 0.000) 2.667 6.264 ( 6.065 3.502 0.000) 7.004 6.287 ( -4.754 -2.745 0.000) 5.489 6.308 ( 10.006 5.777 0.000) 11.554 6.349 ( 0.973 0.562 0.000) 1.123 6.415 ( -3.843 -2.219 0.000) 4.437 6.536 ( 7.398 4.271 0.000) 8.543 6.568 ( 9.315 5.378 0.000) 10.756 6.763 ( -0.491 -0.284 0.000) 0.567 6.873 ( 2.483 1.434 0.000) 2.867 6.881 ( -2.381 -1.375 0.000) 2.749 7.000 ( -3.454 -1.994 0.000) 3.988 7.060 ( -2.393 -1.381 0.000) 2.763 7.075 ( -1.232 -0.711 0.000) 1.423 7.191 ( -2.411 -1.392 0.000) 2.784 7.243 ( -2.515 -1.452 0.000) 2.904 7.270 ( -6.284 -3.628 0.000) 7.256 7.373 ( -6.417 -3.705 0.000) 7.410 7.396 ( -2.894 -1.671 0.000) 3.342 7.429 ( -4.204 -2.427 0.000) 4.854 7.548 ( -0.622 -0.359 0.000) 0.718 7.549 ( -2.020 -1.166 0.000) 2.333 7.589 ( -5.680 -3.279 0.000) 6.559 7.603 ( 1.077 0.622 0.000) 1.243 7.712 ( 0.910 0.525 0.000) 1.050 7.718 ( -6.170 -3.562 0.000) 7.124 7.795 ( -1.439 -0.831 0.000) 1.662 7.824 ( 0.644 0.372 0.000) 0.743 7.985 ( -2.130 -1.230 0.000) 2.460 8.040 ( 0.878 0.507 0.000) 1.014 8.082 ( 2.628 1.518 0.000) 3.035 8.122 ( 2.126 1.227 0.000) 2.455 8.158 ( -0.001 -0.000 0.000) 0.001 8.220 ( 4.604 2.658 0.000) 5.316 8.228 ( 0.762 0.440 0.000) 0.880 8.396 ( -1.991 -1.150 0.000) 2.300 8.481 ( 0.579 0.334 0.000) 0.669 8.582 ( 3.521 2.033 0.000) 4.065 8.649 ( 0.867 0.501 0.000) 1.001 8.717 ( -3.863 -2.231 0.000) 4.461 8.795 ( 2.171 1.253 0.000) 2.507 8.925 ( 3.132 1.808 0.000) 3.617 8.932 ( 0.345 0.199 0.000) 0.399 9.053 ( 4.623 2.669 0.000) 5.338 9.206 ( 0.845 0.488 0.000) 0.975 9.313 ( -5.359 -3.094 0.000) 6.188 9.397 ( -4.093 -2.363 0.000) 4.726 9.629 ( 8.886 5.130 0.000) 10.260 9.725 ( -0.075 -0.043 0.000) 0.086 9.864 ( -3.026 -1.747 0.000) 3.494 10.198 ( -2.000 -1.155 0.000) 2.309 10.234 ( -2.366 -1.366 0.000) 2.732 10.320 ( -0.925 -0.534 0.000) 1.068 10.347 ( -0.492 -0.284 0.000) 0.568 10.406 ( -0.104 -0.060 0.000) 0.120 10.481 ( -3.486 -2.013 0.000) 4.025 10.490 ( -1.662 -0.960 0.000) 1.919 10.525 ( -3.255 -1.879 0.000) 3.759 10.569 ( -1.066 -0.616 0.000) 1.231 10.608 ( -0.951 -0.549 0.000) 1.098 10.709 ( 1.785 1.031 0.000) 2.061 10.726 ( -1.306 -0.754 0.000) 1.508 10.768 ( 0.640 0.370 0.000) 0.739 10.826 ( 4.679 2.701 0.000) 5.403 10.882 ( -0.409 -0.236 0.000) 0.472 10.959 ( -5.731 -3.309 0.000) 6.617 10.965 ( 2.694 1.555 0.000) 3.110 10.999 ( 0.312 0.180 0.000) 0.361 11.090 ( -2.230 -1.288 0.000) 2.575 11.100 ( -0.502 -0.290 0.000) 0.579 11.232 ( -0.604 -0.349 0.000) 0.697 11.256 ( 1.993 1.151 0.000) 2.301 11.327 ( 1.947 1.124 0.000) 2.249 11.519 ( 4.291 2.477 0.000) 4.955 11.611 ( 1.130 0.652 0.000) 1.304 11.625 ( -1.331 -0.768 0.000) 1.537 11.674 ( -3.047 -1.759 0.000) 3.519 11.701 ( -1.354 -0.782 0.000) 1.564 11.788 ( -1.664 -0.961 0.000) 1.922 11.917 ( -2.270 -1.310 0.000) 2.621 12.008 ( -0.450 -0.260 0.000) 0.520 12.059 ( -0.785 -0.453 0.000) 0.907 12.150 ( 0.217 0.125 0.000) 0.250 12.179 ( 1.553 0.896 0.000) 1.793 12.339 ( 2.010 1.161 0.000) 2.321 12.380 ( 4.297 2.481 0.000) 4.962 12.901 ( 15.225 8.790 0.000) 17.580 13.534 ( -2.674 -1.544 0.000) 3.087 14.535 ( -6.413 -3.703 0.000) 7.406 14.635 ( -6.886 -3.976 0.000) 7.951 14.667 ( -0.262 -0.151 0.000) 0.303 14.732 ( -0.768 -0.443 0.000) 0.886 15.012 ( 3.124 1.804 0.000) 3.608 15.242 ( -1.510 -0.872 0.000) 1.743 15.293 ( 1.322 0.763 0.000) 1.526 15.396 ( -0.900 -0.520 0.000) 1.040 15.920 ( -3.552 -2.051 0.000) 4.102 15.988 ( -2.663 -1.537 0.000) 3.075 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 10.571 6.103 0.000) 12.206 1.351 ( 14.087 8.133 0.000) 16.267 1.535 ( -5.371 -3.101 0.000) 6.202 1.600 ( -4.380 -2.529 0.000) 5.058 1.606 ( -2.360 -1.362 0.000) 2.725 1.765 ( 5.394 3.114 0.000) 6.228 1.947 ( -5.212 -3.009 0.000) 6.018 2.001 ( 2.876 1.661 0.000) 3.321 2.039 ( 5.422 3.130 0.000) 6.261 2.132 ( 5.965 3.444 0.000) 6.888 2.197 ( -6.984 -4.032 0.000) 8.065 2.248 ( -1.318 -0.761 0.000) 1.522 2.368 ( 3.479 2.008 0.000) 4.017 2.369 ( 5.801 3.349 0.000) 6.698 2.424 ( 0.340 0.196 0.000) 0.392 2.449 ( -1.556 -0.898 0.000) 1.797 2.507 ( 0.374 0.216 0.000) 0.432 2.561 ( -1.606 -0.927 0.000) 1.854 2.586 ( 0.199 0.115 0.000) 0.230 2.642 ( 2.115 1.221 0.000) 2.442 2.732 ( 0.987 0.570 0.000) 1.140 2.744 ( -1.465 -0.846 0.000) 1.691 2.771 ( 1.285 0.742 0.000) 1.484 2.822 ( -5.752 -3.321 0.000) 6.642 2.832 ( 0.578 0.334 0.000) 0.667 2.868 ( -3.393 -1.959 0.000) 3.918 2.970 ( 3.164 1.827 0.000) 3.654 3.069 ( 4.295 2.479 0.000) 4.959 3.172 ( 2.397 1.384 0.000) 2.768 3.282 ( 0.887 0.512 0.000) 1.024 3.303 ( -2.245 -1.296 0.000) 2.592 3.391 ( -5.589 -3.227 0.000) 6.453 3.586 ( 1.527 0.881 0.000) 1.763 3.630 ( 1.799 1.039 0.000) 2.078 3.683 ( 0.636 0.367 0.000) 0.734 3.937 ( -0.963 -0.556 0.000) 1.112 4.059 ( -0.359 -0.207 0.000) 0.415 4.059 ( 1.475 0.851 0.000) 1.703 4.074 ( -0.378 -0.218 0.000) 0.436 4.153 ( -1.111 -0.641 0.000) 1.283 4.248 ( 4.248 2.453 0.000) 4.906 4.348 ( 2.212 1.277 0.000) 2.554 4.370 ( 1.970 1.137 0.000) 2.275 4.423 ( -2.000 -1.155 0.000) 2.309 4.477 ( 2.292 1.323 0.000) 2.646 4.530 ( 0.243 0.140 0.000) 0.281 4.661 ( 1.699 0.981 0.000) 1.962 4.721 ( 2.448 1.413 0.000) 2.826 4.726 ( -2.598 -1.500 0.000) 3.000 4.745 ( 0.922 0.532 0.000) 1.065 4.827 ( 3.268 1.887 0.000) 3.774 4.927 ( -3.865 -2.232 0.000) 4.463 5.012 ( 1.856 1.072 0.000) 2.143 5.079 ( -2.087 -1.205 0.000) 2.410 5.135 ( 0.778 0.449 0.000) 0.899 5.228 ( 0.365 0.211 0.000) 0.422 5.289 ( 2.251 1.300 0.000) 2.600 5.314 ( 1.130 0.652 0.000) 1.304 5.378 ( -1.454 -0.839 0.000) 1.679 5.408 ( -4.464 -2.577 0.000) 5.154 5.500 ( 3.664 2.115 0.000) 4.231 5.605 ( -2.699 -1.558 0.000) 3.117 5.614 ( 3.820 2.206 0.000) 4.411 5.651 ( 2.258 1.304 0.000) 2.607 5.691 ( -4.222 -2.437 0.000) 4.875 5.706 ( 0.433 0.250 0.000) 0.499 5.897 ( -1.390 -0.803 0.000) 1.605 5.914 ( 0.970 0.560 0.000) 1.121 5.952 ( 0.497 0.287 0.000) 0.574 6.035 ( -7.023 -4.055 0.000) 8.110 6.134 ( -1.355 -0.783 0.000) 1.565 6.218 ( 5.338 3.082 0.000) 6.164 6.286 ( -4.039 -2.332 0.000) 4.663 6.329 ( -1.370 -0.791 0.000) 1.581 6.548 ( 8.858 5.114 0.000) 10.229 6.583 ( 10.333 5.966 0.000) 11.932 6.643 ( 2.680 1.547 0.000) 3.095 6.753 ( 0.291 0.168 0.000) 0.336 6.795 ( 7.719 4.456 0.000) 8.913 6.829 ( -3.989 -2.303 0.000) 4.606 6.881 ( -4.092 -2.363 0.000) 4.725 6.925 ( 1.244 0.718 0.000) 1.436 7.015 ( -1.219 -0.704 0.000) 1.408 7.070 ( 0.753 0.435 0.000) 0.870 7.083 ( -8.775 -5.066 0.000) 10.133 7.153 ( -0.870 -0.502 0.000) 1.005 7.190 ( -2.193 -1.266 0.000) 2.532 7.204 ( -4.942 -2.853 0.000) 5.707 7.293 ( -4.464 -2.577 0.000) 5.155 7.352 ( -1.961 -1.132 0.000) 2.265 7.466 ( -1.014 -0.585 0.000) 1.170 7.544 ( 0.028 0.016 0.000) 0.032 7.557 ( -0.676 -0.391 0.000) 0.781 7.623 ( 0.451 0.260 0.000) 0.521 7.665 ( 0.338 0.195 0.000) 0.390 7.739 ( 1.062 0.613 0.000) 1.226 7.766 ( -1.026 -0.592 0.000) 1.185 7.850 ( 1.753 1.012 0.000) 2.024 7.918 ( -3.092 -1.785 0.000) 3.570 8.052 ( 0.332 0.191 0.000) 0.383 8.150 ( 1.124 0.649 0.000) 1.298 8.161 ( 0.881 0.509 0.000) 1.017 8.170 ( 1.890 1.091 0.000) 2.183 8.237 ( 0.003 0.002 0.000) 0.004 8.302 ( 1.326 0.765 0.000) 1.531 8.361 ( -0.714 -0.412 0.000) 0.825 8.452 ( -1.484 -0.857 0.000) 1.714 8.624 ( -1.007 -0.581 0.000) 1.163 8.641 ( -2.013 -1.162 0.000) 2.325 8.661 ( 2.551 1.473 0.000) 2.946 8.826 ( -1.148 -0.663 0.000) 1.325 8.939 ( 0.163 0.094 0.000) 0.188 9.021 ( 5.825 3.363 0.000) 6.727 9.155 ( 1.156 0.667 0.000) 1.335 9.183 ( -2.891 -1.669 0.000) 3.338 9.264 ( 0.301 0.174 0.000) 0.347 9.318 ( -0.716 -0.414 0.000) 0.827 9.677 ( -2.677 -1.546 0.000) 3.091 9.781 ( 3.279 1.893 0.000) 3.786 9.837 ( 0.299 0.173 0.000) 0.345 10.157 ( -1.070 -0.618 0.000) 1.235 10.194 ( -0.885 -0.511 0.000) 1.022 10.318 ( 0.887 0.512 0.000) 1.024 10.346 ( 0.466 0.269 0.000) 0.538 10.403 ( -2.584 -1.492 0.000) 2.983 10.421 ( 1.129 0.652 0.000) 1.303 10.425 ( -3.682 -2.126 0.000) 4.251 10.454 ( -1.434 -0.828 0.000) 1.656 10.563 ( -0.025 -0.015 0.000) 0.029 10.607 ( 0.304 0.176 0.000) 0.351 10.697 ( -0.731 -0.422 0.000) 0.844 10.757 ( 2.002 1.156 0.000) 2.311 10.782 ( 0.590 0.341 0.000) 0.681 10.841 ( -3.964 -2.289 0.000) 4.577 10.867 ( -0.240 -0.139 0.000) 0.277 10.908 ( 1.456 0.840 0.000) 1.681 10.987 ( 0.604 0.349 0.000) 0.698 11.017 ( -0.017 -0.010 0.000) 0.019 11.066 ( -0.007 -0.004 0.000) 0.008 11.096 ( -0.033 -0.019 0.000) 0.038 11.220 ( -0.261 -0.151 0.000) 0.302 11.291 ( 0.764 0.441 0.000) 0.882 11.379 ( 1.694 0.978 0.000) 1.956 11.561 ( -1.669 -0.963 0.000) 1.927 11.615 ( 3.451 1.992 0.000) 3.985 11.623 ( -0.028 -0.016 0.000) 0.032 11.641 ( -1.092 -0.631 0.000) 1.261 11.673 ( -1.521 -0.878 0.000) 1.757 11.797 ( 1.812 1.046 0.000) 2.092 11.859 ( -2.406 -1.389 0.000) 2.779 11.995 ( -0.466 -0.269 0.000) 0.539 12.046 ( -0.244 -0.141 0.000) 0.281 12.153 ( 0.045 0.026 0.000) 0.052 12.201 ( 0.407 0.235 0.000) 0.470 12.375 ( 0.868 0.501 0.000) 1.003 12.452 ( 1.619 0.935 0.000) 1.869 13.216 ( 10.927 6.309 0.000) 12.617 13.439 ( -5.611 -3.239 0.000) 6.478 14.411 ( -3.282 -1.895 0.000) 3.789 14.505 ( -3.180 -1.836 0.000) 3.672 14.662 ( -0.100 -0.058 0.000) 0.116 14.717 ( -0.410 -0.237 0.000) 0.473 15.093 ( 3.494 2.017 0.000) 4.034 15.187 ( -2.898 -1.673 0.000) 3.347 15.328 ( 1.468 0.847 0.000) 1.695 15.369 ( -1.259 -0.727 0.000) 1.454 15.853 ( -1.673 -0.966 0.000) 1.931 15.944 ( -0.984 -0.568 0.000) 1.136 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 10.903 18.885 0.000) 21.806 0.845 ( 11.214 19.423 0.000) 22.428 1.486 ( 12.879 22.307 0.000) 25.758 1.581 ( 4.152 7.191 0.000) 8.304 1.637 ( -1.139 -1.973 0.000) 2.279 1.715 ( 1.456 2.521 0.000) 2.911 1.728 ( 1.137 1.969 0.000) 2.273 1.762 ( 4.339 7.515 0.000) 8.678 1.902 ( 4.535 7.854 0.000) 9.069 2.061 ( 1.163 2.014 0.000) 2.325 2.150 ( 0.147 0.255 0.000) 0.295 2.275 ( 0.281 0.486 0.000) 0.561 2.336 ( 0.109 0.190 0.000) 0.219 2.351 ( 0.167 0.289 0.000) 0.334 2.390 ( 2.029 3.515 0.000) 4.059 2.489 ( -3.584 -6.207 0.000) 7.168 2.543 ( -0.735 -1.272 0.000) 1.469 2.593 ( -0.164 -0.285 0.000) 0.329 2.641 ( 0.531 0.919 0.000) 1.061 2.656 ( -0.229 -0.398 0.000) 0.459 2.727 ( -0.931 -1.612 0.000) 1.862 2.730 ( 0.860 1.489 0.000) 1.720 2.801 ( 0.747 1.294 0.000) 1.494 2.813 ( -0.652 -1.129 0.000) 1.304 2.881 ( -1.265 -2.191 0.000) 2.530 2.934 ( 1.096 1.898 0.000) 2.191 2.962 ( -2.190 -3.793 0.000) 4.379 3.013 ( 2.024 3.506 0.000) 4.048 3.085 ( -5.090 -8.817 0.000) 10.181 3.210 ( -1.131 -1.959 0.000) 2.262 3.409 ( 1.086 1.881 0.000) 2.172 3.450 ( 2.485 4.304 0.000) 4.969 3.540 ( -0.124 -0.214 0.000) 0.247 3.628 ( 1.209 2.094 0.000) 2.418 3.684 ( -1.589 -2.753 0.000) 3.179 3.839 ( 4.370 7.570 0.000) 8.741 4.014 ( -1.752 -3.035 0.000) 3.505 4.080 ( 0.217 0.376 0.000) 0.434 4.090 ( -1.281 -2.218 0.000) 2.561 4.189 ( 1.203 2.084 0.000) 2.406 4.202 ( -0.149 -0.257 0.000) 0.297 4.265 ( 2.469 4.276 0.000) 4.938 4.308 ( -0.235 -0.407 0.000) 0.469 4.344 ( 2.076 3.597 0.000) 4.153 4.440 ( 3.292 5.702 0.000) 6.585 4.441 ( 0.246 0.426 0.000) 0.491 4.617 ( 1.357 2.350 0.000) 2.713 4.643 ( 1.051 1.820 0.000) 2.101 4.657 ( 2.046 3.544 0.000) 4.093 4.715 ( 1.498 2.594 0.000) 2.996 4.778 ( 1.328 2.300 0.000) 2.656 4.975 ( -2.302 -3.987 0.000) 4.603 5.025 ( -0.188 -0.325 0.000) 0.375 5.072 ( 0.235 0.406 0.000) 0.469 5.183 ( -0.228 -0.396 0.000) 0.457 5.200 ( -1.274 -2.206 0.000) 2.547 5.281 ( 0.773 1.339 0.000) 1.546 5.329 ( 1.990 3.446 0.000) 3.980 5.342 ( 0.524 0.908 0.000) 1.049 5.392 ( -0.640 -1.109 0.000) 1.280 5.549 ( -1.567 -2.715 0.000) 3.135 5.608 ( -3.083 -5.340 0.000) 6.166 5.641 ( -1.129 -1.956 0.000) 2.258 5.647 ( -0.795 -1.378 0.000) 1.591 5.745 ( -0.138 -0.239 0.000) 0.276 5.748 ( -0.668 -1.156 0.000) 1.335 5.890 ( 2.953 5.114 0.000) 5.905 5.964 ( 1.826 3.163 0.000) 3.652 5.992 ( 1.172 2.029 0.000) 2.343 6.042 ( -1.242 -2.151 0.000) 2.484 6.094 ( 0.307 0.531 0.000) 0.613 6.210 ( 2.837 4.913 0.000) 5.673 6.249 ( 2.440 4.227 0.000) 4.881 6.292 ( 0.201 0.349 0.000) 0.403 6.374 ( -2.312 -4.004 0.000) 4.624 6.427 ( 0.623 1.079 0.000) 1.245 6.511 ( 5.470 9.474 0.000) 10.939 6.511 ( 2.392 4.144 0.000) 4.785 6.777 ( 0.470 0.815 0.000) 0.941 6.827 ( 0.022 0.037 0.000) 0.043 6.917 ( -0.409 -0.708 0.000) 0.817 7.023 ( -1.597 -2.767 0.000) 3.195 7.080 ( -0.854 -1.480 0.000) 1.709 7.086 ( -1.061 -1.838 0.000) 2.122 7.191 ( -2.942 -5.096 0.000) 5.884 7.242 ( 0.044 0.077 0.000) 0.089 7.373 ( -2.037 -3.529 0.000) 4.075 7.374 ( -4.310 -7.466 0.000) 8.620 7.419 ( -1.711 -2.963 0.000) 3.422 7.449 ( -0.859 -1.488 0.000) 1.718 7.552 ( -0.350 -0.606 0.000) 0.700 7.570 ( -0.455 -0.789 0.000) 0.910 7.602 ( -0.168 -0.291 0.000) 0.336 7.638 ( -2.050 -3.550 0.000) 4.100 7.738 ( -0.117 -0.203 0.000) 0.235 7.761 ( -1.593 -2.758 0.000) 3.185 7.826 ( 0.129 0.224 0.000) 0.259 7.835 ( -5.320 -9.214 0.000) 10.640 7.890 ( -1.424 -2.467 0.000) 2.848 7.986 ( -0.864 -1.497 0.000) 1.729 8.041 ( 0.218 0.378 0.000) 0.436 8.119 ( 0.017 0.029 0.000) 0.034 8.175 ( 2.307 3.996 0.000) 4.615 8.185 ( 0.221 0.383 0.000) 0.442 8.277 ( 3.323 5.756 0.000) 6.647 8.381 ( -0.801 -1.388 0.000) 1.603 8.512 ( 0.968 1.676 0.000) 1.935 8.561 ( 2.601 4.506 0.000) 5.203 8.649 ( 1.390 2.408 0.000) 2.780 8.751 ( -0.754 -1.306 0.000) 1.508 8.756 ( -0.272 -0.471 0.000) 0.544 8.924 ( 0.908 1.573 0.000) 1.816 8.947 ( 1.674 2.900 0.000) 3.348 9.004 ( 2.223 3.851 0.000) 4.447 9.204 ( -0.781 -1.352 0.000) 1.561 9.342 ( -3.072 -5.320 0.000) 6.143 9.425 ( -2.294 -3.974 0.000) 4.589 9.562 ( 5.274 9.134 0.000) 10.547 9.721 ( 0.436 0.756 0.000) 0.873 9.881 ( -2.321 -4.020 0.000) 4.642 10.214 ( -0.825 -1.429 0.000) 1.650 10.253 ( -1.265 -2.190 0.000) 2.529 10.337 ( 0.054 0.094 0.000) 0.108 10.338 ( -1.218 -2.109 0.000) 2.435 10.410 ( -0.338 -0.585 0.000) 0.676 10.472 ( -1.692 -2.931 0.000) 3.385 10.528 ( -1.146 -1.985 0.000) 2.292 10.533 ( -1.244 -2.155 0.000) 2.488 10.613 ( -0.224 -0.388 0.000) 0.448 10.626 ( -1.769 -3.065 0.000) 3.539 10.652 ( 0.754 1.305 0.000) 1.507 10.731 ( -0.601 -1.041 0.000) 1.201 10.762 ( -0.111 -0.192 0.000) 0.222 10.799 ( 2.821 4.887 0.000) 5.643 10.887 ( 0.694 1.203 0.000) 1.389 10.956 ( -2.374 -4.111 0.000) 4.747 10.959 ( 2.156 3.735 0.000) 4.313 11.042 ( -2.170 -3.759 0.000) 4.340 11.071 ( 0.425 0.736 0.000) 0.850 11.150 ( -0.084 -0.145 0.000) 0.168 11.165 ( -2.364 -4.094 0.000) 4.727 11.295 ( 2.066 3.578 0.000) 4.131 11.324 ( 1.110 1.923 0.000) 2.221 11.472 ( 1.395 2.415 0.000) 2.789 11.598 ( 1.867 3.233 0.000) 3.733 11.642 ( -0.586 -1.016 0.000) 1.173 11.717 ( -1.742 -3.017 0.000) 3.484 11.730 ( -0.467 -0.808 0.000) 0.933 11.800 ( -2.526 -4.375 0.000) 5.052 11.825 ( -2.456 -4.255 0.000) 4.913 12.082 ( 0.087 0.151 0.000) 0.174 12.108 ( 0.979 1.697 0.000) 1.959 12.146 ( 0.962 1.665 0.000) 1.923 12.156 ( 0.515 0.892 0.000) 1.030 12.313 ( 0.657 1.137 0.000) 1.313 12.324 ( 1.960 3.395 0.000) 3.920 12.810 ( 9.515 16.481 0.000) 19.031 13.562 ( -0.575 -0.997 0.000) 1.151 14.522 ( -5.744 -9.948 0.000) 11.487 14.603 ( -4.413 -7.644 0.000) 8.827 14.714 ( 0.987 1.710 0.000) 1.975 14.831 ( 1.094 1.894 0.000) 2.187 14.991 ( 1.480 2.564 0.000) 2.960 15.235 ( -0.679 -1.177 0.000) 1.359 15.289 ( 0.317 0.550 0.000) 0.635 15.392 ( -0.896 -1.552 0.000) 1.792 15.949 ( -1.673 -2.898 0.000) 3.346 16.000 ( -2.044 -3.540 0.000) 4.087 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 9.809 13.263 0.000) 16.496 1.214 ( 10.853 14.309 0.000) 17.959 1.589 ( -1.202 -0.541 0.000) 1.319 1.602 ( -0.362 -1.696 0.000) 1.734 1.659 ( -2.883 -0.173 0.000) 2.888 1.781 ( -0.167 7.398 0.000) 7.400 1.882 ( 5.319 -1.490 0.000) 5.524 1.957 ( 7.095 6.331 0.000) 9.509 2.047 ( 0.356 3.668 0.000) 3.686 2.142 ( 2.286 9.168 0.000) 9.449 2.228 ( 8.503 2.826 0.000) 8.960 2.272 ( -4.607 0.759 0.000) 4.670 2.298 ( -2.940 -0.511 0.000) 2.984 2.365 ( -0.136 1.117 0.000) 1.125 2.416 ( 3.556 -2.267 0.000) 4.217 2.450 ( 0.257 2.659 0.000) 2.672 2.495 ( -1.641 -1.862 0.000) 2.482 2.568 ( 0.047 -2.646 0.000) 2.646 2.623 ( -1.210 1.292 0.000) 1.770 2.651 ( -3.206 1.134 0.000) 3.400 2.691 ( 1.690 -1.304 0.000) 2.134 2.756 ( -1.354 -1.909 0.000) 2.341 2.783 ( -1.383 -1.688 0.000) 2.182 2.786 ( 2.111 -1.429 0.000) 2.549 2.872 ( -3.144 -4.294 0.000) 5.322 2.887 ( -2.164 -3.030 0.000) 3.724 2.908 ( 2.440 -1.135 0.000) 2.691 3.025 ( 3.156 3.388 0.000) 4.630 3.111 ( 2.378 -0.997 0.000) 2.579 3.221 ( 1.813 0.231 0.000) 1.827 3.421 ( -3.192 3.595 0.000) 4.808 3.471 ( -2.682 -0.938 0.000) 2.842 3.543 ( 3.959 1.500 0.000) 4.233 3.632 ( -1.376 1.983 0.000) 2.413 3.702 ( -0.072 1.764 0.000) 1.765 3.941 ( -1.517 -1.026 0.000) 1.831 4.001 ( 4.563 1.164 0.000) 4.709 4.065 ( 0.724 0.269 0.000) 0.773 4.103 ( 0.159 2.464 0.000) 2.469 4.180 ( -1.740 -1.234 0.000) 2.133 4.201 ( 1.498 0.857 0.000) 1.725 4.339 ( 1.245 2.196 0.000) 2.524 4.352 ( 1.811 2.874 0.000) 3.397 4.423 ( 3.534 0.940 0.000) 3.657 4.443 ( -0.394 0.625 0.000) 0.739 4.511 ( 1.117 -0.262 0.000) 1.148 4.656 ( 0.941 1.958 0.000) 2.172 4.694 ( 2.069 2.462 0.000) 3.216 4.723 ( 1.893 1.282 0.000) 2.286 4.752 ( 0.777 0.153 0.000) 0.792 4.807 ( -1.484 0.863 0.000) 1.717 4.892 ( 0.208 -5.769 0.000) 5.773 5.024 ( -0.506 0.585 0.000) 0.774 5.104 ( 1.191 1.489 0.000) 1.907 5.167 ( -0.832 2.600 0.000) 2.730 5.193 ( 1.450 -1.438 0.000) 2.043 5.288 ( -2.911 1.802 0.000) 3.424 5.323 ( 0.181 1.456 0.000) 1.467 5.395 ( -0.574 0.606 0.000) 0.835 5.431 ( 4.927 -0.388 0.000) 4.942 5.505 ( -4.504 -0.299 0.000) 4.514 5.536 ( 3.707 0.777 0.000) 3.787 5.599 ( -0.801 -2.834 0.000) 2.945 5.617 ( 0.970 -2.700 0.000) 2.869 5.701 ( -2.580 0.172 0.000) 2.586 5.771 ( 0.584 -0.259 0.000) 0.639 5.892 ( -5.938 -1.748 0.000) 6.190 5.974 ( -0.062 2.903 0.000) 2.904 6.021 ( 0.166 4.371 0.000) 4.374 6.042 ( -1.469 -0.938 0.000) 1.743 6.128 ( 1.205 -4.032 0.000) 4.208 6.165 ( -1.851 -2.409 0.000) 3.038 6.295 ( -2.390 -4.642 0.000) 5.221 6.318 ( 4.625 -0.007 0.000) 4.625 6.453 ( 5.676 8.673 0.000) 10.365 6.494 ( 8.266 7.813 0.000) 11.374 6.654 ( 1.036 6.303 0.000) 6.388 6.714 ( 7.364 6.528 0.000) 9.841 6.758 ( -1.260 -0.771 0.000) 1.478 6.800 ( 0.614 -4.389 0.000) 4.432 6.931 ( -0.414 0.363 0.000) 0.550 6.959 ( -3.386 -0.430 0.000) 3.413 7.020 ( -2.208 -2.040 0.000) 3.006 7.075 ( 0.063 0.896 0.000) 0.898 7.128 ( -0.610 -3.841 0.000) 3.889 7.186 ( -7.273 -3.478 0.000) 8.062 7.238 ( -1.373 0.546 0.000) 1.478 7.294 ( -7.136 -4.149 0.000) 8.254 7.305 ( 0.401 -5.391 0.000) 5.406 7.416 ( -2.768 0.792 0.000) 2.879 7.488 ( -6.118 -3.305 0.000) 6.954 7.544 ( -1.637 -0.301 0.000) 1.665 7.590 ( -0.634 2.274 0.000) 2.361 7.618 ( 0.296 0.582 0.000) 0.653 7.664 ( -1.167 -0.624 0.000) 1.324 7.744 ( -0.403 0.824 0.000) 0.917 7.756 ( 1.342 -2.648 0.000) 2.969 7.833 ( 0.458 -0.019 0.000) 0.458 7.879 ( 4.890 -7.601 0.000) 9.038 7.950 ( 1.410 -6.339 0.000) 6.494 8.049 ( -0.313 0.122 0.000) 0.336 8.116 ( 2.200 -4.146 0.000) 4.694 8.192 ( -0.422 2.311 0.000) 2.349 8.238 ( 0.747 1.230 0.000) 1.439 8.352 ( -1.716 6.235 0.000) 6.467 8.432 ( 1.894 4.257 0.000) 4.659 8.504 ( -0.228 -1.994 0.000) 2.007 8.564 ( -0.699 -0.319 0.000) 0.768 8.609 ( -1.696 -2.771 0.000) 3.249 8.770 ( -2.305 3.731 0.000) 4.386 8.829 ( 1.880 4.981 0.000) 5.324 8.960 ( 2.775 1.206 0.000) 3.026 8.989 ( -0.651 3.586 0.000) 3.644 9.101 ( 4.393 2.233 0.000) 4.928 9.216 ( 2.775 -0.109 0.000) 2.777 9.219 ( -3.847 -5.568 0.000) 6.767 9.341 ( -2.883 -2.646 0.000) 3.913 9.711 ( -2.142 -1.153 0.000) 2.433 9.719 ( 4.375 2.442 0.000) 5.011 9.812 ( 0.190 -2.769 0.000) 2.776 10.183 ( -1.433 -0.062 0.000) 1.434 10.216 ( -1.273 -0.148 0.000) 1.282 10.308 ( -0.071 -0.614 0.000) 0.618 10.337 ( 0.292 -0.483 0.000) 0.565 10.411 ( -0.575 -0.546 0.000) 0.793 10.419 ( -0.639 -1.643 0.000) 1.762 10.458 ( -3.096 -2.879 0.000) 4.228 10.490 ( -1.689 -0.930 0.000) 1.928 10.577 ( -1.887 0.670 0.000) 2.003 10.606 ( 0.110 0.330 0.000) 0.348 10.691 ( 2.953 -1.700 0.000) 3.408 10.699 ( -0.303 -1.962 0.000) 1.986 10.767 ( 0.476 -0.462 0.000) 0.663 10.835 ( -1.829 -5.193 0.000) 5.506 10.893 ( -0.629 0.976 0.000) 1.161 10.907 ( 1.415 3.130 0.000) 3.434 11.001 ( -0.651 0.947 0.000) 1.149 11.036 ( 0.759 2.716 0.000) 2.820 11.079 ( -2.231 -1.446 0.000) 2.658 11.088 ( 0.252 0.521 0.000) 0.579 11.154 ( 1.918 -3.755 0.000) 4.217 11.359 ( -0.763 5.594 0.000) 5.646 11.381 ( 1.489 3.799 0.000) 4.080 11.536 ( 4.288 -0.179 0.000) 4.291 11.592 ( -1.563 -1.370 0.000) 2.078 11.637 ( -2.119 -0.119 0.000) 2.122 11.659 ( -1.336 -0.245 0.000) 1.358 11.707 ( -2.551 0.379 0.000) 2.579 11.749 ( 1.741 -2.894 0.000) 3.377 11.805 ( 3.047 -2.937 0.000) 4.232 12.076 ( -1.382 1.588 0.000) 2.106 12.096 ( -4.052 3.580 0.000) 5.407 12.156 ( -0.459 0.652 0.000) 0.797 12.190 ( 1.281 0.189 0.000) 1.295 12.342 ( 1.832 -0.380 0.000) 1.871 12.392 ( 3.686 -0.848 0.000) 3.782 13.139 ( 9.510 13.412 0.000) 16.442 13.528 ( -3.879 0.953 0.000) 3.995 14.322 ( -1.929 -13.638 0.000) 13.774 14.456 ( -1.931 -8.703 0.000) 8.914 14.751 ( -0.849 5.342 0.000) 5.409 14.833 ( -4.643 5.406 0.000) 7.126 15.060 ( 2.961 3.106 0.000) 4.291 15.211 ( -0.893 -1.714 0.000) 1.933 15.293 ( 0.750 -1.110 0.000) 1.339 15.355 ( -0.223 -3.222 0.000) 3.230 15.884 ( -2.658 -1.290 0.000) 2.955 15.941 ( -0.725 -2.674 0.000) 2.770 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -2.076 3.596 0.000) 4.153 1.480 ( 0.127 -0.221 0.000) 0.255 1.528 ( -3.049 5.282 0.000) 6.099 1.556 ( -0.957 1.657 0.000) 1.914 1.592 ( -0.028 0.049 0.000) 0.056 1.800 ( 0.580 -1.005 0.000) 1.160 1.971 ( -3.603 6.241 0.000) 7.206 2.061 ( -0.438 0.759 0.000) 0.877 2.091 ( -1.810 3.134 0.000) 3.619 2.127 ( -0.100 0.173 0.000) 0.199 2.221 ( -1.728 2.994 0.000) 3.457 2.227 ( 0.413 -0.715 0.000) 0.826 2.345 ( 1.840 -3.187 0.000) 3.681 2.372 ( 0.787 -1.363 0.000) 1.574 2.460 ( 0.874 -1.514 0.000) 1.748 2.464 ( -1.512 2.620 0.000) 3.025 2.484 ( -0.699 1.210 0.000) 1.397 2.589 ( 0.245 -0.424 0.000) 0.490 2.615 ( -2.403 4.162 0.000) 4.805 2.646 ( 1.245 -2.156 0.000) 2.489 2.712 ( 2.294 -3.973 0.000) 4.588 2.712 ( 0.666 -1.153 0.000) 1.331 2.735 ( 0.338 -0.586 0.000) 0.676 2.799 ( 0.285 -0.494 0.000) 0.570 2.805 ( 1.712 -2.965 0.000) 3.423 2.859 ( -0.888 1.538 0.000) 1.776 2.958 ( 1.242 -2.152 0.000) 2.485 3.093 ( 0.221 -0.383 0.000) 0.442 3.117 ( 1.987 -3.441 0.000) 3.973 3.199 ( 2.579 -4.467 0.000) 5.158 3.408 ( -4.604 7.974 0.000) 9.208 3.456 ( -2.800 4.850 0.000) 5.601 3.589 ( 0.475 -0.824 0.000) 0.951 3.652 ( -0.845 1.464 0.000) 1.691 3.685 ( 0.066 -0.114 0.000) 0.132 3.909 ( 0.786 -1.362 0.000) 1.572 4.073 ( -0.338 0.585 0.000) 0.675 4.083 ( -0.807 1.397 0.000) 1.613 4.095 ( -1.201 2.080 0.000) 2.402 4.142 ( 0.118 -0.204 0.000) 0.235 4.267 ( 0.600 -1.039 0.000) 1.200 4.346 ( 1.140 -1.974 0.000) 2.280 4.385 ( -0.245 0.424 0.000) 0.489 4.439 ( -1.818 3.149 0.000) 3.637 4.473 ( 0.783 -1.357 0.000) 1.567 4.501 ( 1.417 -2.454 0.000) 2.834 4.696 ( -0.999 1.731 0.000) 1.999 4.716 ( -0.569 0.985 0.000) 1.137 4.739 ( -0.092 0.160 0.000) 0.184 4.746 ( 0.110 -0.190 0.000) 0.220 4.810 ( 1.761 -3.050 0.000) 3.522 4.855 ( 1.578 -2.733 0.000) 3.156 5.022 ( 0.045 -0.078 0.000) 0.090 5.128 ( 0.974 -1.686 0.000) 1.947 5.167 ( -3.970 6.876 0.000) 7.940 5.193 ( 0.586 -1.014 0.000) 1.171 5.306 ( 0.026 -0.044 0.000) 0.051 5.331 ( -0.516 0.893 0.000) 1.031 5.378 ( -0.622 1.077 0.000) 1.244 5.442 ( -2.182 3.779 0.000) 4.363 5.507 ( 2.732 -4.732 0.000) 5.464 5.529 ( 0.066 -0.114 0.000) 0.132 5.635 ( -0.246 0.426 0.000) 0.491 5.651 ( 0.890 -1.541 0.000) 1.779 5.693 ( 0.777 -1.345 0.000) 1.553 5.726 ( -2.569 4.450 0.000) 5.139 5.861 ( 1.916 -3.319 0.000) 3.832 5.885 ( 1.541 -2.669 0.000) 3.082 6.022 ( -2.940 5.092 0.000) 5.880 6.055 ( -0.776 1.343 0.000) 1.551 6.090 ( -1.226 2.124 0.000) 2.453 6.181 ( 2.885 -4.997 0.000) 5.770 6.297 ( -0.760 1.317 0.000) 1.520 6.299 ( 0.588 -1.019 0.000) 1.177 6.637 ( -1.563 2.708 0.000) 3.127 6.658 ( 0.003 -0.006 0.000) 0.007 6.700 ( 1.996 -3.457 0.000) 3.992 6.702 ( 0.245 -0.424 0.000) 0.489 6.777 ( -0.511 0.885 0.000) 1.021 6.839 ( -0.082 0.142 0.000) 0.164 6.873 ( -0.264 0.458 0.000) 0.528 6.934 ( 0.834 -1.444 0.000) 1.668 7.006 ( -0.211 0.365 0.000) 0.421 7.010 ( -1.026 1.777 0.000) 2.052 7.120 ( -1.228 2.126 0.000) 2.455 7.126 ( 0.412 -0.713 0.000) 0.823 7.177 ( -0.015 0.027 0.000) 0.031 7.220 ( 0.215 -0.372 0.000) 0.430 7.321 ( -3.434 5.947 0.000) 6.867 7.322 ( -0.593 1.026 0.000) 1.185 7.437 ( 1.170 -2.027 0.000) 2.340 7.529 ( 0.415 -0.718 0.000) 0.830 7.591 ( -1.409 2.441 0.000) 2.819 7.625 ( -0.007 0.012 0.000) 0.014 7.676 ( -0.403 0.699 0.000) 0.807 7.749 ( 0.450 -0.779 0.000) 0.900 7.752 ( -0.140 0.243 0.000) 0.281 7.853 ( 0.737 -1.277 0.000) 1.475 7.861 ( 2.269 -3.930 0.000) 4.538 7.954 ( 5.227 -9.054 0.000) 10.454 8.018 ( 3.158 -5.470 0.000) 6.316 8.114 ( 1.207 -2.091 0.000) 2.414 8.215 ( 0.056 -0.097 0.000) 0.112 8.242 ( -1.718 2.975 0.000) 3.435 8.390 ( -0.075 0.131 0.000) 0.151 8.419 ( -4.432 7.676 0.000) 8.863 8.487 ( 1.602 -2.775 0.000) 3.204 8.574 ( 3.156 -5.466 0.000) 6.311 8.621 ( -4.687 8.117 0.000) 9.373 8.739 ( -1.307 2.264 0.000) 2.614 8.852 ( -2.644 4.579 0.000) 5.287 8.998 ( -1.979 3.428 0.000) 3.958 9.073 ( 0.757 -1.311 0.000) 1.514 9.085 ( 1.162 -2.013 0.000) 2.324 9.173 ( 1.096 -1.898 0.000) 2.191 9.251 ( 0.535 -0.927 0.000) 1.070 9.299 ( 0.605 -1.048 0.000) 1.211 9.664 ( -0.304 0.527 0.000) 0.609 9.759 ( 2.008 -3.477 0.000) 4.015 9.821 ( 0.911 -1.578 0.000) 1.823 10.170 ( -0.913 1.581 0.000) 1.825 10.205 ( -0.712 1.232 0.000) 1.423 10.317 ( 0.448 -0.776 0.000) 0.896 10.342 ( 0.391 -0.678 0.000) 0.782 10.380 ( 0.651 -1.128 0.000) 1.303 10.382 ( 0.173 -0.300 0.000) 0.346 10.452 ( -0.695 1.204 0.000) 1.391 10.454 ( -0.444 0.769 0.000) 0.888 10.564 ( -0.252 0.437 0.000) 0.505 10.614 ( -0.254 0.441 0.000) 0.509 10.678 ( 0.738 -1.279 0.000) 1.476 10.742 ( 1.329 -2.302 0.000) 2.658 10.745 ( 2.171 -3.760 0.000) 4.342 10.779 ( 1.028 -1.781 0.000) 2.057 10.893 ( -1.235 2.139 0.000) 2.469 10.937 ( -1.070 1.853 0.000) 2.139 11.024 ( -1.478 2.559 0.000) 2.955 11.034 ( -0.442 0.765 0.000) 0.883 11.052 ( 1.055 -1.827 0.000) 2.110 11.097 ( -0.354 0.614 0.000) 0.709 11.152 ( 1.931 -3.345 0.000) 3.862 11.381 ( -2.940 5.092 0.000) 5.880 11.422 ( -1.625 2.814 0.000) 3.249 11.561 ( -0.044 0.077 0.000) 0.089 11.586 ( 1.549 -2.684 0.000) 3.099 11.621 ( 0.296 -0.513 0.000) 0.592 11.641 ( 0.467 -0.808 0.000) 0.933 11.672 ( -0.889 1.540 0.000) 1.779 11.752 ( 2.029 -3.514 0.000) 4.058 11.829 ( 0.529 -0.916 0.000) 1.058 12.070 ( -2.796 4.843 0.000) 5.592 12.072 ( -1.306 2.263 0.000) 2.613 12.155 ( -0.143 0.248 0.000) 0.286 12.201 ( 0.172 -0.298 0.000) 0.344 12.358 ( 0.910 -1.576 0.000) 1.820 12.422 ( 1.870 -3.238 0.000) 3.739 13.366 ( -3.061 5.301 0.000) 6.122 13.437 ( -2.677 4.638 0.000) 5.355 14.225 ( 6.640 -11.501 0.000) 13.280 14.389 ( 3.759 -6.511 0.000) 7.519 14.786 ( -4.411 7.641 0.000) 8.822 14.801 ( -3.193 5.530 0.000) 6.386 15.133 ( -0.664 1.150 0.000) 1.328 15.166 ( -0.279 0.484 0.000) 0.559 15.298 ( 2.062 -3.572 0.000) 4.124 15.332 ( 1.473 -2.552 0.000) 2.947 15.851 ( -0.429 0.742 0.000) 0.857 15.921 ( 0.888 -1.539 0.000) 1.777 ======================= Grid point 17 (8/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 4.261 7.379 0.000) 8.521 1.451 ( 3.492 6.049 0.000) 6.984 1.566 ( -0.698 -1.209 0.000) 1.396 1.573 ( -0.715 -1.239 0.000) 1.431 1.693 ( 1.368 2.369 0.000) 2.736 1.768 ( -1.474 -2.552 0.000) 2.947 2.019 ( 5.125 8.876 0.000) 10.249 2.085 ( 3.452 5.979 0.000) 6.904 2.105 ( -1.580 -2.736 0.000) 3.159 2.143 ( 1.602 2.775 0.000) 3.204 2.255 ( -1.245 -2.156 0.000) 2.489 2.294 ( -2.550 -4.417 0.000) 5.100 2.305 ( -0.951 -1.648 0.000) 1.902 2.352 ( 0.687 1.190 0.000) 1.374 2.401 ( 1.194 2.067 0.000) 2.387 2.483 ( -1.269 -2.198 0.000) 2.538 2.509 ( 1.205 2.087 0.000) 2.410 2.532 ( 0.025 0.043 0.000) 0.050 2.635 ( 0.344 0.596 0.000) 0.688 2.675 ( 0.787 1.363 0.000) 1.574 2.694 ( 0.519 0.899 0.000) 1.038 2.713 ( -1.946 -3.370 0.000) 3.892 2.719 ( -0.696 -1.205 0.000) 1.391 2.744 ( -1.412 -2.446 0.000) 2.825 2.804 ( 0.062 0.108 0.000) 0.125 2.855 ( -0.790 -1.368 0.000) 1.579 2.937 ( 1.414 2.449 0.000) 2.828 3.076 ( -0.625 -1.083 0.000) 1.250 3.081 ( 1.140 1.975 0.000) 2.281 3.157 ( -2.825 -4.893 0.000) 5.650 3.505 ( 1.341 2.323 0.000) 2.682 3.531 ( 2.895 5.014 0.000) 5.789 3.553 ( -0.265 -0.459 0.000) 0.530 3.659 ( 1.058 1.832 0.000) 2.115 3.708 ( -0.937 -1.624 0.000) 1.875 3.895 ( -1.273 -2.205 0.000) 2.546 4.064 ( 2.180 3.776 0.000) 4.361 4.093 ( 0.733 1.269 0.000) 1.465 4.142 ( -0.275 -0.477 0.000) 0.550 4.151 ( -0.166 -0.287 0.000) 0.331 4.228 ( 1.550 2.685 0.000) 3.101 4.320 ( -2.034 -3.523 0.000) 4.068 4.393 ( 0.982 1.700 0.000) 1.963 4.437 ( 0.123 0.213 0.000) 0.246 4.468 ( -1.566 -2.713 0.000) 3.132 4.498 ( 1.580 2.736 0.000) 3.159 4.704 ( 1.517 2.627 0.000) 3.034 4.735 ( 0.457 0.792 0.000) 0.915 4.741 ( -0.234 -0.406 0.000) 0.468 4.747 ( 0.167 0.289 0.000) 0.334 4.793 ( -1.119 -1.939 0.000) 2.239 4.806 ( -0.882 -1.527 0.000) 1.763 5.027 ( 0.403 0.698 0.000) 0.806 5.089 ( -1.740 -3.014 0.000) 3.480 5.211 ( 1.082 1.874 0.000) 2.164 5.215 ( 1.238 2.143 0.000) 2.475 5.339 ( 0.436 0.755 0.000) 0.872 5.365 ( 1.575 2.727 0.000) 3.149 5.387 ( -1.004 -1.739 0.000) 2.008 5.415 ( -0.263 -0.456 0.000) 0.527 5.500 ( 0.301 0.521 0.000) 0.601 5.530 ( -0.723 -1.252 0.000) 1.446 5.622 ( 3.457 5.987 0.000) 6.914 5.624 ( 1.665 2.885 0.000) 3.331 5.691 ( -1.060 -1.836 0.000) 2.120 5.773 ( -0.304 -0.526 0.000) 0.607 5.813 ( -3.607 -6.247 0.000) 7.213 5.921 ( -3.612 -6.255 0.000) 7.223 5.944 ( -0.187 -0.324 0.000) 0.374 6.109 ( -2.083 -3.609 0.000) 4.167 6.140 ( 3.578 6.198 0.000) 7.157 6.208 ( 1.531 2.652 0.000) 3.062 6.235 ( 0.781 1.352 0.000) 1.561 6.317 ( -0.540 -0.935 0.000) 1.080 6.584 ( 0.956 1.655 0.000) 1.911 6.632 ( 3.169 5.489 0.000) 6.338 6.712 ( -1.349 -2.336 0.000) 2.698 6.754 ( 0.345 0.598 0.000) 0.690 6.755 ( 0.905 1.568 0.000) 1.811 6.804 ( 2.733 4.734 0.000) 5.466 6.891 ( -2.243 -3.884 0.000) 4.485 6.930 ( -1.150 -1.992 0.000) 2.301 7.021 ( 0.220 0.381 0.000) 0.440 7.063 ( 0.426 0.737 0.000) 0.851 7.112 ( 0.555 0.961 0.000) 1.109 7.155 ( -0.807 -1.399 0.000) 1.615 7.161 ( -1.924 -3.333 0.000) 3.848 7.186 ( -3.406 -5.900 0.000) 6.812 7.349 ( 3.580 6.201 0.000) 7.160 7.410 ( -0.475 -0.823 0.000) 0.950 7.475 ( 0.001 0.002 0.000) 0.002 7.503 ( -2.057 -3.562 0.000) 4.114 7.630 ( 0.375 0.649 0.000) 0.750 7.634 ( 0.553 0.958 0.000) 1.106 7.666 ( 0.465 0.805 0.000) 0.929 7.723 ( 0.914 1.583 0.000) 1.828 7.767 ( 0.254 0.439 0.000) 0.507 7.774 ( -1.171 -2.028 0.000) 2.341 7.832 ( -2.674 -4.631 0.000) 5.348 7.835 ( 0.803 1.390 0.000) 1.606 7.963 ( -4.196 -7.267 0.000) 8.391 8.100 ( 0.775 1.341 0.000) 1.549 8.247 ( 1.265 2.191 0.000) 2.530 8.267 ( 1.093 1.893 0.000) 2.186 8.393 ( -0.127 -0.221 0.000) 0.255 8.418 ( -2.208 -3.825 0.000) 4.416 8.455 ( -1.881 -3.258 0.000) 3.762 8.610 ( 2.749 4.761 0.000) 5.498 8.663 ( 3.547 6.144 0.000) 7.095 8.791 ( -1.889 -3.272 0.000) 3.778 8.957 ( 2.986 5.173 0.000) 5.973 8.978 ( 1.204 2.086 0.000) 2.409 9.022 ( -0.042 -0.072 0.000) 0.083 9.097 ( -3.410 -5.907 0.000) 6.820 9.156 ( 1.532 2.654 0.000) 3.064 9.209 ( -0.397 -0.688 0.000) 0.795 9.306 ( -0.339 -0.586 0.000) 0.677 9.688 ( -0.807 -1.399 0.000) 1.615 9.698 ( -1.012 -1.752 0.000) 2.023 9.794 ( 0.086 0.149 0.000) 0.173 10.194 ( 0.406 0.704 0.000) 0.813 10.222 ( 0.211 0.365 0.000) 0.422 10.303 ( 0.255 0.442 0.000) 0.511 10.328 ( -0.377 -0.653 0.000) 0.755 10.378 ( -1.099 -1.904 0.000) 2.198 10.380 ( -0.650 -1.125 0.000) 1.299 10.455 ( 0.649 1.124 0.000) 1.298 10.472 ( -0.417 -0.722 0.000) 0.834 10.584 ( 0.007 0.012 0.000) 0.013 10.620 ( 0.554 0.959 0.000) 1.108 10.656 ( -0.973 -1.686 0.000) 1.947 10.676 ( 0.346 0.600 0.000) 0.693 10.729 ( -2.390 -4.140 0.000) 4.780 10.756 ( -0.262 -0.453 0.000) 0.523 10.929 ( 1.115 1.932 0.000) 2.231 10.965 ( 1.273 2.206 0.000) 2.547 11.017 ( -0.321 -0.556 0.000) 0.642 11.024 ( -1.514 -2.622 0.000) 3.028 11.074 ( 0.672 1.165 0.000) 1.345 11.101 ( 0.491 0.850 0.000) 0.982 11.119 ( -0.377 -0.654 0.000) 0.755 11.444 ( 1.136 1.968 0.000) 2.273 11.463 ( 2.154 3.730 0.000) 4.307 11.545 ( 0.883 1.530 0.000) 1.766 11.551 ( -1.512 -2.620 0.000) 3.025 11.600 ( -1.551 -2.686 0.000) 3.101 11.657 ( 0.237 0.411 0.000) 0.474 11.699 ( -0.188 -0.326 0.000) 0.376 11.708 ( -0.590 -1.023 0.000) 1.181 11.809 ( 0.549 0.952 0.000) 1.099 12.105 ( 0.653 1.131 0.000) 1.306 12.126 ( 0.090 0.156 0.000) 0.180 12.174 ( 0.071 0.124 0.000) 0.143 12.186 ( -0.046 -0.080 0.000) 0.092 12.342 ( 0.216 0.375 0.000) 0.433 12.368 ( -0.607 -1.051 0.000) 1.213 13.403 ( 6.350 10.999 0.000) 12.700 13.541 ( -0.710 -1.230 0.000) 1.420 14.075 ( -4.851 -8.401 0.000) 9.701 14.312 ( -2.489 -4.312 0.000) 4.979 14.854 ( 2.329 4.034 0.000) 4.659 14.895 ( 0.291 0.504 0.000) 0.581 15.142 ( 2.464 4.268 0.000) 4.929 15.181 ( -0.579 -1.003 0.000) 1.158 15.257 ( -1.148 -1.989 0.000) 2.296 15.281 ( -1.847 -3.200 0.000) 3.695 15.870 ( -0.086 -0.148 0.000) 0.171 15.895 ( -0.890 -1.542 0.000) 1.780 ======================= Grid point 55 (9/24) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 23.796) 23.796 0.461 ( -0.000 0.000 23.796) 23.796 0.911 ( 0.000 -0.000 46.878) 46.878 1.266 ( 0.000 0.000 -17.523) 17.523 1.266 ( 0.000 0.000 -17.523) 17.523 1.745 ( 0.000 0.000 6.332) 6.332 1.799 ( 0.000 -0.000 -0.801) 0.801 1.818 ( 0.000 0.000 1.016) 1.016 1.943 ( 0.000 -0.000 12.331) 12.331 1.943 ( -0.000 -0.000 12.331) 12.331 2.098 ( -0.000 0.000 -9.315) 9.315 2.263 ( -0.000 0.000 -3.091) 3.091 2.263 ( 0.000 0.000 -3.091) 3.091 2.367 ( -0.000 -0.000 2.666) 2.666 2.367 ( 0.000 0.000 2.666) 2.666 2.498 ( 0.000 0.000 -23.802) 23.802 2.522 ( 0.000 0.000 -4.387) 4.387 2.522 ( 0.000 0.000 -4.387) 4.387 2.627 ( 0.000 0.000 2.334) 2.334 2.717 ( 0.000 0.000 1.172) 1.172 2.717 ( -0.000 0.000 1.172) 1.172 2.723 ( -0.000 0.000 0.597) 0.597 2.723 ( 0.000 0.000 0.597) 0.597 2.727 ( 0.000 0.000 6.154) 6.154 2.832 ( 0.000 0.000 -15.172) 15.172 2.919 ( 0.000 0.000 -2.776) 2.776 3.016 ( -0.000 0.000 1.971) 1.971 3.016 ( 0.000 0.000 1.971) 1.971 3.185 ( 0.000 0.000 -6.489) 6.489 3.185 ( -0.000 -0.000 -6.489) 6.489 3.465 ( 0.000 -0.000 1.282) 1.282 3.465 ( -0.000 0.000 1.282) 1.282 3.478 ( 0.000 0.000 2.377) 2.377 3.478 ( -0.000 0.000 2.377) 2.377 3.855 ( 0.000 0.000 20.232) 20.232 3.988 ( 0.000 -0.000 -4.201) 4.201 3.988 ( 0.000 0.000 -4.201) 4.201 4.000 ( 0.000 0.000 -5.565) 5.565 4.000 ( 0.000 0.000 -5.565) 5.565 4.067 ( 0.000 -0.000 0.347) 0.347 4.085 ( 0.000 0.000 -0.386) 0.386 4.295 ( 0.000 0.000 4.845) 4.845 4.295 ( -0.000 0.000 4.845) 4.845 4.316 ( -0.000 0.000 4.317) 4.317 4.316 ( -0.000 0.000 4.317) 4.317 4.349 ( -0.000 0.000 -6.177) 6.177 4.577 ( 0.000 -0.000 0.588) 0.588 4.577 ( -0.000 0.000 0.588) 0.588 4.590 ( 0.000 0.000 0.632) 0.632 4.590 ( -0.000 -0.000 0.632) 0.632 5.020 ( 0.000 0.000 -0.554) 0.554 5.020 ( -0.000 -0.000 -0.554) 0.554 5.059 ( -0.000 -0.000 -1.636) 1.636 5.059 ( 0.000 -0.000 -1.636) 1.636 5.084 ( 0.000 0.000 1.416) 1.416 5.173 ( 0.000 -0.000 -2.599) 2.599 5.334 ( -0.000 0.000 3.435) 3.435 5.345 ( 0.000 0.000 7.464) 7.464 5.345 ( 0.000 0.000 7.464) 7.464 5.441 ( 0.000 -0.000 -1.369) 1.369 5.616 ( -0.000 -0.000 1.403) 1.403 5.710 ( 0.000 -0.000 -2.551) 2.551 5.716 ( -0.000 -0.000 -7.261) 7.261 5.716 ( -0.000 0.000 -7.261) 7.261 5.752 ( 0.000 -0.000 5.991) 5.991 5.789 ( -0.000 -0.000 -1.131) 1.131 5.789 ( 0.000 0.000 -1.131) 1.131 5.820 ( 0.000 0.000 -1.338) 1.338 5.820 ( 0.000 -0.000 -1.338) 1.338 6.047 ( 0.000 0.000 -6.131) 6.131 6.049 ( -0.000 -0.000 0.088) 0.088 6.053 ( -0.000 -0.000 -0.092) 0.092 6.246 ( 0.000 -0.000 2.987) 2.987 6.246 ( -0.000 -0.000 2.987) 2.987 6.298 ( 0.000 -0.000 0.187) 0.187 6.298 ( -0.000 -0.000 0.187) 0.187 6.546 ( -0.000 -0.000 1.210) 1.210 6.583 ( 0.000 0.000 -0.366) 0.366 6.732 ( -0.000 0.000 0.035) 0.035 6.732 ( 0.000 0.000 0.035) 0.035 6.885 ( 0.000 0.000 -7.276) 7.276 6.885 ( -0.000 0.000 -7.276) 7.276 7.206 ( 0.000 0.000 6.096) 6.096 7.206 ( 0.000 -0.000 6.096) 6.096 7.365 ( 0.000 0.000 -1.362) 1.362 7.365 ( -0.000 0.000 -1.362) 1.362 7.480 ( 0.000 0.000 1.700) 1.700 7.480 ( 0.000 0.000 1.700) 1.700 7.525 ( 0.000 -0.000 0.251) 0.251 7.525 ( 0.000 0.000 0.251) 0.251 7.555 ( 0.000 0.000 0.404) 0.404 7.574 ( 0.000 0.000 -0.401) 0.401 7.728 ( 0.000 -0.000 4.724) 4.724 7.775 ( -0.000 0.000 1.497) 1.497 7.775 ( 0.000 -0.000 1.497) 1.497 7.846 ( 0.000 -0.000 -2.891) 2.891 7.846 ( 0.000 0.000 -2.891) 2.891 7.995 ( -0.000 0.000 -7.361) 7.361 8.034 ( -0.000 0.000 1.626) 1.626 8.034 ( -0.000 0.000 1.626) 1.626 8.035 ( -0.000 0.000 3.322) 3.322 8.035 ( -0.000 0.000 3.322) 3.322 8.215 ( 0.000 0.000 1.294) 1.294 8.215 ( 0.000 -0.000 1.294) 1.294 8.292 ( 0.000 -0.000 1.146) 1.146 8.320 ( 0.000 0.000 1.425) 1.425 8.399 ( -0.000 -0.000 -5.626) 5.626 8.399 ( 0.000 -0.000 -5.626) 5.626 8.426 ( 0.000 0.000 5.773) 5.773 8.769 ( 0.000 -0.000 -8.721) 8.721 8.851 ( 0.000 0.000 1.637) 1.637 8.851 ( 0.000 0.000 1.637) 1.637 8.910 ( 0.000 -0.000 -1.099) 1.099 8.910 ( 0.000 0.000 -1.099) 1.099 9.107 ( 0.000 -0.000 2.814) 2.814 9.172 ( 0.000 0.000 -0.095) 0.095 9.349 ( 0.000 -0.000 0.951) 0.951 9.479 ( 0.000 0.000 -5.413) 5.413 9.799 ( -0.000 0.000 7.166) 7.166 9.967 ( 0.000 0.000 -1.357) 1.357 10.258 ( 0.000 0.000 1.433) 1.433 10.258 ( 0.000 -0.000 1.433) 1.433 10.313 ( 0.000 -0.000 -0.841) 0.841 10.313 ( -0.000 0.000 -0.841) 0.841 10.497 ( 0.000 -0.000 2.412) 2.412 10.578 ( -0.000 0.000 -0.570) 0.570 10.585 ( -0.000 0.000 -0.862) 0.862 10.610 ( 0.000 0.000 0.303) 0.303 10.610 ( -0.000 0.000 0.303) 0.303 10.629 ( 0.000 0.000 -0.453) 0.453 10.629 ( 0.000 -0.000 -0.453) 0.453 10.657 ( -0.000 0.000 -5.102) 5.102 10.721 ( 0.000 -0.000 0.385) 0.385 10.728 ( 0.000 0.000 0.069) 0.069 11.028 ( 0.000 0.000 1.390) 1.390 11.028 ( 0.000 -0.000 1.390) 1.390 11.040 ( 0.000 0.000 6.797) 6.797 11.098 ( 0.000 0.000 -1.365) 1.365 11.098 ( 0.000 -0.000 -1.365) 1.365 11.314 ( 0.000 0.000 -6.011) 6.011 11.316 ( 0.000 0.000 1.243) 1.243 11.316 ( -0.000 0.000 1.243) 1.243 11.383 ( 0.000 0.000 -1.376) 1.376 11.383 ( -0.000 0.000 -1.376) 1.376 11.728 ( 0.000 0.000 4.477) 4.477 11.875 ( 0.000 -0.000 1.045) 1.045 11.875 ( -0.000 -0.000 1.045) 1.045 11.895 ( 0.000 0.000 -3.135) 3.135 11.939 ( 0.000 0.000 -1.728) 1.728 11.939 ( 0.000 -0.000 -1.728) 1.728 12.101 ( -0.000 -0.000 0.650) 0.650 12.101 ( 0.000 0.000 0.650) 0.650 12.118 ( 0.000 0.000 -0.178) 0.178 12.118 ( -0.000 -0.000 -0.178) 0.178 12.194 ( 0.000 -0.000 0.649) 0.649 12.211 ( 0.000 0.000 1.468) 1.468 12.223 ( 0.000 -0.000 -0.542) 0.542 12.266 ( 0.000 -0.000 -0.906) 0.906 14.687 ( -0.000 -0.000 1.082) 1.082 14.687 ( 0.000 0.000 1.082) 1.082 14.741 ( -0.000 -0.000 -1.159) 1.159 14.741 ( -0.000 -0.000 -1.159) 1.159 15.285 ( 0.000 0.000 2.362) 2.362 15.285 ( 0.000 0.000 2.362) 2.362 15.394 ( -0.000 0.000 -2.168) 2.168 15.394 ( 0.000 -0.000 -2.168) 2.168 16.103 ( 0.000 -0.000 0.209) 0.209 16.114 ( 0.000 -0.000 -0.227) 0.227 ======================= Grid point 56 (10/24) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 14.116 8.150 15.697) 22.629 0.731 ( 15.269 8.815 17.946) 25.157 1.251 ( 25.198 14.548 30.013) 41.801 1.322 ( 4.520 2.610 -15.365) 16.228 1.390 ( 8.624 4.979 -15.040) 18.038 1.745 ( -0.239 -0.138 5.537) 5.544 1.766 ( -2.104 -1.215 2.895) 3.779 1.776 ( -0.559 -0.323 1.804) 1.916 1.958 ( 1.330 0.768 11.185) 11.290 2.050 ( 6.898 3.983 8.700) 11.796 2.077 ( -2.001 -1.155 -9.165) 9.451 2.254 ( -0.531 -0.306 -3.061) 3.122 2.307 ( 2.753 1.589 -2.632) 4.127 2.361 ( -0.697 -0.402 1.852) 2.019 2.366 ( 0.155 0.090 2.573) 2.579 2.529 ( 0.177 0.102 -4.456) 4.461 2.538 ( 1.318 0.761 -9.328) 9.452 2.556 ( 2.579 1.489 -12.138) 12.498 2.599 ( 1.251 0.722 -0.029) 1.445 2.673 ( -3.955 -2.283 5.723) 7.321 2.710 ( -0.777 -0.448 1.177) 1.480 2.713 ( -0.723 -0.417 -5.686) 5.747 2.762 ( 2.372 1.370 0.929) 2.893 2.773 ( 2.093 1.209 -0.017) 2.417 2.848 ( 1.427 0.824 -6.756) 6.954 2.881 ( -2.091 -1.207 -2.417) 3.416 2.975 ( -2.690 -1.553 1.615) 3.501 3.013 ( 0.657 0.379 0.618) 0.979 3.127 ( -4.843 -2.796 -6.064) 8.249 3.156 ( -1.982 -1.144 -5.879) 6.309 3.419 ( -0.728 -0.420 4.330) 4.411 3.453 ( 2.258 1.304 4.185) 4.931 3.551 ( 2.434 1.405 -0.503) 2.855 3.580 ( 4.347 2.510 0.562) 5.051 3.832 ( -8.039 -4.641 0.429) 9.292 3.881 ( 2.122 1.225 14.908) 15.108 3.971 ( -1.574 -0.909 -5.840) 6.117 3.987 ( 0.135 0.078 -3.828) 3.831 4.050 ( 2.310 1.334 -5.816) 6.399 4.137 ( 4.016 2.318 0.777) 4.701 4.202 ( 5.763 3.328 -3.725) 7.627 4.285 ( -0.984 -0.568 3.396) 3.581 4.288 ( 0.187 0.108 5.327) 5.332 4.302 ( -1.025 -0.592 -1.422) 1.850 4.378 ( 4.106 2.371 2.135) 5.200 4.418 ( 3.890 2.246 -0.862) 4.574 4.582 ( 0.243 0.140 -0.151) 0.319 4.606 ( 2.297 1.326 0.864) 2.790 4.606 ( 1.478 0.853 -1.353) 2.178 4.617 ( 2.327 1.344 0.508) 2.735 4.935 ( -2.169 -1.252 8.022) 8.403 5.010 ( -0.694 -0.400 0.101) 0.807 5.041 ( -1.344 -0.776 -0.985) 1.838 5.061 ( 0.189 0.109 -1.572) 1.587 5.138 ( 1.359 0.785 -1.241) 2.001 5.217 ( 2.877 1.661 -1.681) 3.723 5.302 ( -2.186 -1.262 2.498) 3.551 5.336 ( -0.732 -0.423 6.674) 6.727 5.364 ( 0.860 0.496 1.937) 2.177 5.423 ( -1.478 -0.853 1.140) 2.053 5.575 ( -1.756 -1.014 -2.805) 3.461 5.652 ( -4.766 -2.752 -5.497) 7.779 5.665 ( -2.723 -1.572 0.238) 3.153 5.680 ( -2.182 -1.260 0.510) 2.571 5.761 ( -1.002 -0.578 0.813) 1.414 5.782 ( 0.618 0.357 -0.248) 0.756 5.799 ( 1.984 1.146 1.141) 2.560 5.885 ( 4.313 2.490 -2.288) 5.481 5.886 ( 3.706 2.140 -4.028) 5.877 6.030 ( 0.117 0.067 -4.764) 4.766 6.064 ( 0.699 0.404 0.516) 0.958 6.105 ( 3.092 1.785 -1.093) 3.734 6.280 ( 2.210 1.276 3.775) 4.557 6.286 ( 2.000 1.155 1.140) 2.575 6.333 ( 3.459 1.997 1.004) 4.118 6.354 ( 6.800 3.926 1.018) 7.918 6.502 ( -3.742 -2.160 1.318) 4.517 6.541 ( -3.082 -1.780 -0.509) 3.595 6.743 ( 0.697 0.402 -0.565) 0.983 6.788 ( 4.143 2.392 0.421) 4.802 6.863 ( -1.758 -1.015 -6.541) 6.848 6.970 ( 3.188 1.840 -8.079) 8.878 7.171 ( -2.217 -1.280 5.005) 5.621 7.184 ( -1.926 -1.112 5.648) 6.071 7.275 ( -6.336 -3.658 1.338) 7.437 7.313 ( -3.638 -2.100 -0.488) 4.229 7.414 ( -4.144 -2.393 3.457) 5.903 7.465 ( -1.809 -1.045 0.437) 2.134 7.473 ( -4.169 -2.407 0.075) 4.814 7.503 ( -1.715 -0.990 0.039) 1.981 7.564 ( 0.384 0.222 0.157) 0.470 7.582 ( 0.323 0.187 -0.534) 0.652 7.623 ( -3.108 -1.795 2.178) 4.199 7.725 ( -6.449 -3.723 -2.012) 7.713 7.740 ( -1.846 -1.066 1.592) 2.660 7.820 ( -1.608 -0.928 -1.794) 2.582 7.836 ( 1.544 0.892 3.261) 3.717 7.921 ( -5.134 -2.964 2.433) 6.408 7.974 ( -2.674 -1.544 -2.944) 4.266 8.039 ( 1.051 0.607 3.006) 3.241 8.082 ( 1.126 0.650 3.027) 3.294 8.085 ( 2.558 1.477 1.542) 3.332 8.143 ( 0.606 0.350 0.931) 1.164 8.217 ( 0.122 0.070 0.857) 0.868 8.223 ( -2.982 -1.722 1.010) 3.588 8.384 ( -1.107 -0.639 -5.240) 5.394 8.399 ( 3.022 1.745 -0.961) 3.620 8.483 ( 4.432 2.559 0.732) 5.169 8.500 ( 4.494 2.595 -3.010) 5.999 8.765 ( -0.832 -0.480 -5.931) 6.008 8.823 ( -2.261 -1.305 2.151) 3.382 8.873 ( 2.707 1.563 0.209) 3.133 8.908 ( -0.174 -0.100 -1.647) 1.659 8.914 ( 3.023 1.745 -1.251) 3.708 9.249 ( 0.077 0.045 2.322) 2.323 9.366 ( 9.311 5.375 -3.254) 11.233 9.390 ( 5.587 3.225 -1.488) 6.620 9.412 ( -2.484 -1.434 -4.071) 4.980 9.768 ( -2.087 -1.205 5.674) 6.165 9.927 ( -3.127 -1.806 -1.720) 4.000 10.244 ( -1.197 -0.691 1.022) 1.719 10.286 ( -2.121 -1.224 -0.705) 2.548 10.298 ( 1.556 0.898 -1.191) 2.156 10.328 ( 1.190 0.687 -0.809) 1.594 10.452 ( -2.238 -1.292 1.821) 3.161 10.531 ( -2.959 -1.708 -1.195) 3.620 10.551 ( -1.941 -1.121 -0.080) 2.243 10.558 ( -1.255 -0.724 -0.511) 1.536 10.604 ( -1.188 -0.686 1.073) 1.742 10.646 ( 0.601 0.347 0.043) 0.695 10.683 ( -3.600 -2.078 -0.303) 4.167 10.707 ( 4.904 2.831 0.051) 5.663 10.710 ( 0.084 0.048 -1.112) 1.116 10.768 ( 5.367 3.098 -3.427) 7.081 10.969 ( -5.461 -3.153 4.688) 7.858 10.994 ( -2.082 -1.202 3.174) 3.982 11.022 ( -0.560 -0.323 1.652) 1.774 11.084 ( -3.114 -1.798 -1.648) 3.956 11.128 ( 0.582 0.336 0.668) 0.947 11.242 ( -2.870 -1.657 -2.818) 4.350 11.253 ( -6.050 -3.493 8.718) 11.172 11.267 ( -3.833 -2.213 4.528) 6.332 11.327 ( 1.049 0.606 2.340) 2.635 11.469 ( -0.691 -0.399 7.042) 7.087 11.470 ( 4.480 2.586 -4.065) 6.579 11.704 ( -2.157 -1.245 3.050) 3.938 11.750 ( -5.461 -3.153 -1.970) 6.606 11.778 ( -4.846 -2.798 -0.142) 5.597 11.868 ( -3.195 -1.845 0.296) 3.701 11.935 ( -0.404 -0.233 -1.959) 2.013 12.015 ( -0.507 -0.293 -0.176) 0.611 12.057 ( -0.910 -0.526 -1.946) 2.212 12.128 ( 1.940 1.120 0.575) 2.312 12.148 ( 1.088 0.628 -0.047) 1.258 12.265 ( 4.187 2.417 0.418) 4.852 12.290 ( 1.966 1.135 -0.554) 2.337 12.564 ( 17.899 10.334 4.886) 21.238 13.105 ( 23.198 13.393 -28.698) 39.257 14.649 ( -3.509 -2.026 -1.412) 4.290 14.680 ( -4.574 -2.641 -1.313) 5.442 14.684 ( -0.295 -0.170 1.028) 1.083 14.736 ( -0.443 -0.256 -1.151) 1.260 15.218 ( -7.657 -4.421 7.850) 11.824 15.276 ( -1.838 -1.061 1.459) 2.575 15.291 ( 0.529 0.306 2.193) 2.276 15.392 ( -0.232 -0.134 -1.976) 1.994 16.035 ( -3.963 -2.288 2.406) 5.171 16.062 ( -3.006 -1.735 0.111) 3.472 ======================= Grid point 57 (11/24) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 14.471 8.355 9.043) 18.999 1.094 ( 15.269 8.816 12.373) 21.539 1.460 ( 6.621 3.822 -10.821) 13.249 1.547 ( 3.266 1.885 -7.932) 8.783 1.714 ( -2.710 -1.564 3.651) 4.808 1.719 ( -1.238 -0.715 3.863) 4.119 1.829 ( 8.660 5.000 0.681) 10.023 1.877 ( 18.887 10.904 9.705) 23.870 1.988 ( -3.602 -2.080 -4.422) 6.071 2.019 ( 2.030 1.172 4.598) 5.161 2.182 ( 2.803 1.618 2.991) 4.408 2.254 ( 0.748 0.432 -2.710) 2.845 2.324 ( -0.286 -0.165 1.022) 1.075 2.374 ( -0.275 -0.159 1.665) 1.696 2.374 ( 1.487 0.859 -2.281) 2.855 2.490 ( -3.614 -2.087 -0.205) 4.178 2.510 ( -1.806 -1.043 -2.839) 3.523 2.598 ( 0.686 0.396 -1.463) 1.664 2.605 ( -0.719 -0.415 1.230) 1.484 2.650 ( -3.739 -2.159 0.103) 4.318 2.666 ( 0.898 0.518 -3.970) 4.103 2.712 ( 1.283 0.741 -7.300) 7.449 2.781 ( -1.901 -1.098 -0.041) 2.196 2.819 ( 1.734 1.001 1.055) 2.263 2.866 ( 0.328 0.190 -2.191) 2.223 2.931 ( 6.734 3.888 -6.154) 9.917 2.961 ( 1.783 1.029 1.413) 2.497 3.006 ( -2.786 -1.608 -1.034) 3.379 3.042 ( 1.202 0.694 4.473) 4.684 3.171 ( 3.645 2.105 -3.838) 5.696 3.402 ( -1.417 -0.818 4.188) 4.497 3.532 ( 3.126 1.805 2.666) 4.487 3.554 ( -3.611 -2.085 -0.311) 4.181 3.655 ( 2.081 1.201 2.709) 3.621 3.683 ( -2.867 -1.655 1.823) 3.780 3.917 ( -0.512 -0.295 -0.232) 0.635 3.928 ( -1.749 -1.010 -8.175) 8.421 4.000 ( 2.023 1.168 0.391) 2.368 4.116 ( 3.514 2.029 -1.715) 4.405 4.209 ( 0.512 0.296 5.073) 5.108 4.242 ( -1.720 -0.993 -0.235) 2.000 4.286 ( 3.361 1.940 -0.570) 3.922 4.306 ( 1.074 0.620 3.532) 3.744 4.368 ( 5.175 2.988 -0.347) 5.986 4.463 ( 2.585 1.493 -2.023) 3.606 4.475 ( 0.675 0.390 1.458) 1.653 4.596 ( 1.125 0.649 -2.503) 2.820 4.641 ( 1.017 0.587 -4.868) 5.008 4.678 ( 3.520 2.032 1.927) 4.498 4.695 ( 3.821 2.206 0.761) 4.478 4.914 ( -0.909 -0.525 7.097) 7.174 4.998 ( -2.164 -1.250 0.288) 2.516 5.000 ( 0.314 0.181 1.367) 1.415 5.078 ( 1.626 0.939 -1.510) 2.410 5.142 ( -1.275 -0.736 0.227) 1.490 5.228 ( -1.830 -1.056 0.666) 2.215 5.296 ( 1.471 0.849 -0.915) 1.929 5.315 ( -0.986 -0.569 4.717) 4.853 5.369 ( -0.111 -0.064 -1.752) 1.757 5.437 ( 3.737 2.157 3.077) 5.299 5.519 ( -6.067 -3.503 -3.099) 7.660 5.553 ( -0.068 -0.039 -0.777) 0.781 5.608 ( -1.181 -0.682 -0.356) 1.410 5.658 ( 0.317 0.183 -1.176) 1.231 5.733 ( -1.348 -0.778 2.261) 2.744 5.787 ( -1.336 -0.771 0.499) 1.621 5.843 ( 1.853 1.070 -1.483) 2.603 5.910 ( -2.219 -1.281 -4.550) 5.221 5.953 ( 0.906 0.523 -0.401) 1.121 6.049 ( 0.589 0.340 -3.592) 3.656 6.108 ( 3.526 2.036 0.227) 4.078 6.190 ( 5.597 3.231 -3.407) 7.306 6.312 ( -5.118 -2.955 2.630) 6.469 6.377 ( 0.787 0.455 1.868) 2.077 6.408 ( -1.817 -1.049 0.218) 2.109 6.424 ( 8.801 5.082 6.901) 12.284 6.548 ( 7.760 4.480 0.774) 8.994 6.549 ( 7.013 4.049 -2.353) 8.433 6.749 ( -0.610 -0.352 -1.285) 1.466 6.820 ( -0.910 -0.526 -4.963) 5.073 6.891 ( 3.895 2.249 1.564) 4.762 6.975 ( -1.799 -1.039 -1.776) 2.733 7.100 ( -4.819 -2.782 2.796) 6.228 7.116 ( -3.576 -2.065 3.344) 5.314 7.174 ( -1.573 -0.908 -1.188) 2.170 7.221 ( -4.014 -2.318 -1.718) 4.943 7.276 ( -7.161 -4.134 0.950) 8.323 7.372 ( -4.101 -2.367 -2.409) 5.312 7.382 ( -5.470 -3.158 0.924) 6.383 7.432 ( -3.366 -1.943 -0.361) 3.903 7.563 ( 0.063 0.036 1.402) 1.403 7.567 ( -1.577 -0.911 1.357) 2.272 7.600 ( 1.007 0.581 -0.351) 1.215 7.601 ( -5.032 -2.905 0.621) 5.843 7.728 ( 0.581 0.336 1.531) 1.672 7.738 ( -6.170 -3.562 2.044) 7.412 7.788 ( -1.089 -0.629 -0.847) 1.516 7.863 ( 0.037 0.021 1.219) 1.219 7.953 ( -0.150 -0.087 0.329) 0.372 8.051 ( -0.102 -0.059 1.470) 1.474 8.111 ( 1.515 0.875 2.122) 2.750 8.139 ( 1.323 0.764 0.324) 1.561 8.167 ( -0.241 -0.139 0.664) 0.720 8.220 ( 0.464 0.268 0.442) 0.694 8.228 ( 3.050 1.761 0.386) 3.543 8.358 ( -0.881 -0.509 -3.538) 3.682 8.449 ( 1.401 0.809 -3.094) 3.491 8.546 ( 1.094 0.631 -0.981) 1.599 8.609 ( 4.152 2.397 -4.492) 6.570 8.738 ( -0.983 -0.568 -5.266) 5.387 8.755 ( -3.089 -1.783 3.578) 5.052 8.904 ( -0.172 -0.099 -2.866) 2.873 8.964 ( 4.087 2.359 2.845) 5.510 9.035 ( 5.741 3.314 -1.045) 6.711 9.208 ( -1.202 -0.694 1.025) 1.726 9.287 ( -4.304 -2.485 -1.853) 5.304 9.480 ( 0.378 0.218 5.729) 5.746 9.610 ( 8.428 4.866 -1.837) 9.903 9.731 ( -0.917 -0.530 1.166) 1.575 9.840 ( -3.507 -2.025 -2.465) 4.740 10.203 ( -2.126 -1.227 0.443) 2.495 10.228 ( -2.399 -1.385 -0.578) 2.830 10.307 ( -0.157 -0.091 -0.092) 0.203 10.348 ( 0.215 0.124 -0.584) 0.635 10.422 ( -0.299 -0.172 1.553) 1.591 10.482 ( -1.447 -0.835 -0.902) 1.899 10.488 ( -3.444 -1.989 0.816) 4.060 10.528 ( -2.656 -1.534 -0.176) 3.072 10.563 ( -1.532 -0.885 0.184) 1.779 10.598 ( -1.734 -1.001 -0.917) 2.202 10.663 ( 0.984 0.568 -0.370) 1.195 10.732 ( 1.138 0.657 -1.965) 2.364 10.819 ( 3.867 2.233 -0.296) 4.475 10.850 ( -3.561 -2.056 4.991) 6.466 10.863 ( 2.209 1.275 -1.951) 3.211 10.956 ( -5.892 -3.402 -0.804) 6.851 10.972 ( 0.507 0.292 1.379) 1.498 11.016 ( 0.306 0.177 0.490) 0.604 11.101 ( -1.907 -1.101 1.529) 2.681 11.195 ( -0.574 -0.331 7.863) 7.891 11.206 ( -0.788 -0.455 -2.455) 2.619 11.275 ( 1.967 1.136 1.912) 2.969 11.369 ( 2.318 1.338 4.018) 4.828 11.515 ( 2.997 1.730 0.486) 3.494 11.558 ( 2.478 1.431 -4.518) 5.348 11.634 ( -3.063 -1.768 1.045) 3.688 11.676 ( -1.654 -0.955 -2.991) 3.549 11.676 ( -3.325 -1.920 -0.386) 3.858 11.816 ( -1.104 -0.638 2.474) 2.783 11.903 ( -1.948 -1.125 -1.398) 2.648 12.006 ( -0.422 -0.243 -0.075) 0.493 12.042 ( -0.435 -0.251 -1.539) 1.619 12.155 ( 0.401 0.232 0.493) 0.676 12.177 ( 1.212 0.700 -0.266) 1.424 12.342 ( 2.343 1.353 0.381) 2.732 12.371 ( 3.960 2.287 -0.818) 4.646 12.959 ( 14.928 8.618 6.177) 18.310 13.391 ( 4.803 2.773 -13.005) 14.138 14.521 ( -6.255 -3.612 -1.151) 7.314 14.562 ( -5.363 -3.096 -3.958) 7.349 14.676 ( -0.344 -0.199 0.870) 0.956 14.722 ( -0.698 -0.403 -1.049) 1.322 15.106 ( -1.773 -1.024 6.135) 6.468 15.230 ( -2.311 -1.334 -1.231) 2.938 15.310 ( 0.988 0.570 1.621) 1.983 15.382 ( -0.579 -0.334 -1.400) 1.551 15.947 ( -3.514 -2.029 2.207) 4.619 15.990 ( -2.717 -1.568 0.003) 3.137 ======================= Grid point 58 (12/24) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 9.980 5.762 6.132) 13.054 1.423 ( 11.513 6.647 5.319) 14.319 1.553 ( -2.894 -1.671 0.715) 3.418 1.572 ( -0.269 -0.155 -2.368) 2.388 1.664 ( -3.485 -2.012 6.955) 8.035 1.679 ( 3.970 2.292 -5.602) 7.239 1.850 ( -6.508 -3.758 -8.027) 10.996 1.993 ( 2.394 1.382 0.055) 2.765 2.059 ( 3.050 1.761 -7.890) 8.640 2.118 ( 5.214 3.010 6.261) 8.686 2.223 ( -5.691 -3.286 -3.497) 7.444 2.246 ( -4.159 -2.401 2.818) 5.568 2.335 ( 4.688 2.707 -1.109) 5.526 2.347 ( 1.715 0.990 -1.406) 2.429 2.412 ( 0.548 0.316 -0.947) 1.139 2.426 ( -3.010 -1.738 -2.390) 4.218 2.544 ( 3.681 2.125 2.502) 4.933 2.559 ( -1.563 -0.903 0.322) 1.834 2.605 ( -0.359 -0.207 1.224) 1.292 2.644 ( 2.059 1.189 -1.557) 2.842 2.671 ( 0.082 0.047 -1.690) 1.693 2.735 ( -0.801 -0.463 0.067) 0.928 2.749 ( 1.787 1.032 -2.909) 3.567 2.789 ( -4.781 -2.761 -1.502) 5.722 2.876 ( 3.990 2.304 4.477) 6.425 3.001 ( -2.073 -1.197 8.524) 8.854 3.019 ( 3.083 1.780 3.231) 4.807 3.072 ( 3.793 2.190 0.089) 4.381 3.137 ( 5.122 2.957 -3.003) 6.633 3.250 ( 1.572 0.908 -2.459) 3.056 3.353 ( -1.702 -0.983 4.378) 4.799 3.415 ( -5.700 -3.291 2.189) 6.936 3.570 ( 0.495 0.286 0.039) 0.573 3.677 ( 0.548 0.316 0.052) 0.635 3.681 ( 0.152 0.088 1.876) 1.884 3.892 ( -0.681 -0.393 -2.329) 2.458 3.901 ( -0.522 -0.301 -9.245) 9.264 4.033 ( 0.301 0.174 -3.934) 3.949 4.191 ( 0.917 0.529 4.132) 4.265 4.201 ( -0.404 -0.233 6.174) 6.191 4.254 ( 3.110 1.796 0.588) 3.639 4.347 ( 2.505 1.446 1.279) 3.163 4.352 ( 1.531 0.884 -1.875) 2.577 4.451 ( -2.446 -1.412 1.923) 3.417 4.461 ( 2.179 1.258 -1.172) 2.776 4.496 ( 0.438 0.253 -2.640) 2.688 4.623 ( 0.827 0.478 -3.504) 3.632 4.645 ( -0.577 -0.333 -6.465) 6.499 4.750 ( 2.058 1.188 2.064) 3.148 4.762 ( 1.283 0.740 1.309) 1.977 4.886 ( -0.114 -0.066 4.151) 4.153 4.938 ( -2.901 -1.675 0.921) 3.474 5.039 ( 2.443 1.411 2.611) 3.844 5.094 ( -1.628 -0.940 1.610) 2.475 5.131 ( 1.579 0.912 -0.784) 1.985 5.199 ( -0.556 -0.321 -2.646) 2.723 5.299 ( 0.379 0.219 1.260) 1.334 5.326 ( 0.985 0.569 0.889) 1.444 5.364 ( -0.462 -0.267 -1.144) 1.262 5.388 ( -4.533 -2.617 -2.076) 5.631 5.529 ( 2.495 1.441 1.087) 3.079 5.573 ( 0.031 0.018 -0.585) 0.586 5.648 ( 3.503 2.023 1.186) 4.216 5.680 ( 0.559 0.323 1.502) 1.635 5.711 ( 1.935 1.117 2.962) 3.710 5.713 ( -3.271 -1.888 2.355) 4.451 5.860 ( -1.193 -0.689 -3.598) 3.852 5.882 ( 0.819 0.473 -3.547) 3.671 5.962 ( 0.159 0.092 0.601) 0.628 6.019 ( -4.144 -2.392 -1.717) 5.084 6.148 ( -2.890 -1.669 1.876) 3.829 6.221 ( 5.098 2.944 0.571) 5.915 6.256 ( -5.588 -3.226 -2.600) 6.956 6.297 ( 1.175 0.678 -2.741) 3.059 6.574 ( 7.709 4.451 2.439) 9.229 6.612 ( 4.945 2.855 2.418) 6.201 6.665 ( 2.705 1.562 1.708) 3.560 6.730 ( 6.104 3.524 -4.928) 8.600 6.742 ( 1.784 1.030 -0.411) 2.100 6.822 ( -1.047 -0.604 -1.127) 1.653 6.901 ( -3.368 -1.945 1.539) 4.183 6.962 ( 1.334 0.770 1.472) 2.130 7.012 ( -1.646 -0.950 0.714) 2.030 7.043 ( -1.876 -1.083 -1.312) 2.532 7.072 ( -6.477 -3.739 -0.888) 7.531 7.124 ( -3.289 -1.899 -4.864) 6.171 7.179 ( -0.354 -0.205 2.457) 2.491 7.264 ( -3.127 -1.805 4.760) 5.974 7.283 ( -3.242 -1.872 -1.523) 4.042 7.372 ( -1.527 -0.882 0.356) 1.799 7.490 ( -2.289 -1.322 3.110) 4.081 7.554 ( -0.533 -0.308 -0.172) 0.639 7.568 ( 0.181 0.105 2.093) 2.103 7.618 ( 0.426 0.246 -0.462) 0.675 7.672 ( -0.412 -0.238 0.787) 0.919 7.747 ( 0.824 0.476 0.849) 1.276 7.767 ( -0.699 -0.404 0.090) 0.813 7.855 ( -0.457 -0.264 -3.805) 3.842 7.948 ( -0.225 -0.130 5.912) 5.918 8.048 ( 0.073 0.042 -0.118) 0.145 8.130 ( -1.188 -0.686 -3.404) 3.670 8.151 ( -0.348 -0.201 -1.311) 1.372 8.157 ( 1.278 0.738 0.792) 1.675 8.248 ( 1.219 0.704 1.901) 2.366 8.279 ( 0.839 0.484 -2.430) 2.616 8.345 ( -0.326 -0.188 -1.696) 1.738 8.468 ( 0.498 0.287 1.992) 2.073 8.585 ( 1.748 1.009 -2.687) 3.361 8.636 ( -0.764 -0.441 -2.625) 2.769 8.696 ( -1.520 -0.878 5.095) 5.389 8.743 ( 0.446 0.257 -7.712) 7.729 8.901 ( -0.059 -0.034 -3.824) 3.824 9.024 ( 1.858 1.073 1.460) 2.595 9.122 ( -0.883 -0.510 -1.923) 2.177 9.200 ( 2.011 1.161 2.189) 3.191 9.260 ( 0.707 0.408 -0.419) 0.918 9.456 ( -0.894 -0.516 9.693) 9.748 9.671 ( -2.506 -1.447 -0.846) 3.014 9.762 ( 3.083 1.780 -1.527) 3.874 9.806 ( 0.125 0.072 -2.910) 2.913 10.161 ( -1.051 -0.607 0.395) 1.276 10.187 ( -0.938 -0.542 -0.698) 1.288 10.314 ( 0.901 0.520 0.309) 1.085 10.349 ( -0.153 -0.088 -0.296) 0.345 10.412 ( -2.013 -1.162 0.852) 2.476 10.430 ( 0.741 0.428 0.813) 1.180 10.436 ( -3.309 -1.910 0.563) 3.862 10.453 ( -1.058 -0.611 -0.169) 1.233 10.558 ( 0.136 0.078 -0.234) 0.282 10.584 ( -0.108 -0.062 -1.687) 1.692 10.688 ( 0.753 0.435 0.207) 0.894 10.751 ( 0.508 0.293 -1.691) 1.789 10.806 ( -0.179 -0.103 2.313) 2.322 10.844 ( -3.335 -1.925 0.266) 3.860 10.860 ( 0.288 0.166 -0.185) 0.381 10.897 ( 0.694 0.401 -1.317) 1.542 11.002 ( 1.603 0.925 1.093) 2.149 11.027 ( -0.014 -0.008 0.611) 0.611 11.071 ( -0.620 -0.358 1.291) 1.476 11.190 ( -0.037 -0.021 8.062) 8.062 11.194 ( -0.209 -0.121 -2.666) 2.677 11.312 ( 0.847 0.489 1.905) 2.142 11.416 ( 1.225 0.707 3.511) 3.785 11.553 ( -1.412 -0.815 -1.507) 2.220 11.587 ( 2.795 1.613 -2.427) 4.038 11.612 ( 0.399 0.230 -0.664) 0.808 11.630 ( -0.890 -0.514 -0.755) 1.275 11.641 ( -1.674 -0.967 -3.301) 3.826 11.813 ( 0.797 0.460 1.398) 1.674 11.855 ( -1.947 -1.124 -0.514) 2.306 11.996 ( -0.334 -0.193 0.257) 0.464 12.037 ( -0.052 -0.030 -1.006) 1.008 12.160 ( 0.115 0.066 0.756) 0.768 12.195 ( 0.348 0.201 -0.635) 0.751 12.384 ( 0.970 0.560 0.898) 1.436 12.438 ( 1.504 0.868 -1.353) 2.202 13.251 ( 9.380 5.416 3.484) 11.378 13.412 ( -2.520 -1.455 -2.927) 4.127 14.399 ( -3.210 -1.854 -0.909) 3.817 14.456 ( -2.700 -1.559 -3.951) 5.032 14.669 ( -0.145 -0.084 0.706) 0.726 14.708 ( -0.362 -0.209 -0.888) 0.981 15.111 ( 1.639 0.946 1.460) 2.390 15.169 ( -2.653 -1.532 -1.506) 3.414 15.335 ( 1.058 0.611 0.704) 1.410 15.364 ( -0.865 -0.499 -0.517) 1.125 15.884 ( -1.510 -0.872 2.656) 3.177 15.944 ( -1.038 -0.599 -0.199) 1.214 ======================= Grid point 63 (13/24) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 9.550 16.541 9.891) 21.509 0.984 ( 8.368 14.494 13.497) 21.501 1.437 ( 4.527 7.840 -11.328) 14.501 1.511 ( 2.902 5.026 -10.551) 12.042 1.672 ( 9.022 15.627 14.906) 23.404 1.722 ( 0.474 0.821 3.936) 4.049 1.775 ( 2.773 4.803 4.743) 7.298 1.789 ( 1.512 2.620 0.216) 3.033 2.027 ( -1.957 -3.390 -7.314) 8.296 2.027 ( 3.758 6.508 9.484) 12.100 2.141 ( 1.999 3.463 4.303) 5.874 2.244 ( -0.289 -0.501 -3.266) 3.317 2.346 ( 0.360 0.624 -0.222) 0.754 2.354 ( -0.035 -0.061 0.619) 0.623 2.384 ( 1.381 2.392 0.618) 2.830 2.512 ( -1.365 -2.364 -2.447) 3.666 2.523 ( -0.993 -1.721 -2.946) 3.553 2.588 ( -1.370 -2.373 -0.023) 2.740 2.606 ( 0.002 0.004 -2.267) 2.267 2.645 ( 0.262 0.454 -4.061) 4.095 2.693 ( 0.121 0.210 -7.317) 7.321 2.733 ( -0.988 -1.711 0.421) 2.020 2.752 ( 1.013 1.754 0.080) 2.027 2.797 ( 0.382 0.661 -0.394) 0.859 2.865 ( -0.258 -0.448 -1.557) 1.641 2.892 ( 2.420 4.192 -5.543) 7.359 2.950 ( 0.022 0.037 1.511) 1.511 3.010 ( -1.242 -2.151 1.025) 2.687 3.085 ( -1.810 -3.135 0.145) 3.623 3.113 ( 1.805 3.127 -4.249) 5.575 3.461 ( 0.907 1.571 4.402) 4.761 3.470 ( 1.542 2.670 2.159) 3.764 3.570 ( -1.201 -2.080 0.739) 2.513 3.637 ( 1.608 2.786 0.002) 3.217 3.735 ( -1.449 -2.510 3.805) 4.783 3.917 ( -1.552 -2.688 -6.722) 7.404 3.917 ( 0.844 1.461 4.385) 4.698 4.027 ( -0.661 -1.144 -6.404) 6.539 4.050 ( 1.749 3.030 1.448) 3.786 4.213 ( 1.465 2.537 1.516) 3.299 4.264 ( 0.086 0.150 2.507) 2.513 4.266 ( 0.294 0.510 -2.141) 2.220 4.307 ( 0.809 1.401 2.835) 3.264 4.321 ( 2.591 4.488 0.687) 5.227 4.442 ( 1.756 3.042 -0.942) 3.636 4.467 ( 0.993 1.719 0.837) 2.154 4.614 ( 0.857 1.484 -0.677) 1.842 4.616 ( 1.159 2.008 -3.764) 4.421 4.649 ( 1.381 2.392 0.848) 2.889 4.669 ( 1.775 3.074 -0.106) 3.551 4.917 ( -0.081 -0.140 7.644) 7.645 4.985 ( -1.726 -2.990 0.977) 3.588 5.026 ( 0.084 0.146 0.162) 0.234 5.062 ( 0.332 0.576 -1.076) 1.265 5.161 ( 0.523 0.907 -0.325) 1.096 5.228 ( -1.377 -2.385 2.285) 3.579 5.290 ( 1.257 2.177 -0.953) 2.689 5.349 ( 0.860 1.489 4.357) 4.684 5.373 ( -0.294 -0.510 -1.861) 1.952 5.387 ( -0.367 -0.635 3.438) 3.515 5.553 ( -0.555 -0.961 -2.280) 2.536 5.571 ( -2.241 -3.882 -3.861) 5.916 5.622 ( -1.340 -2.321 -0.303) 2.697 5.644 ( -1.577 -2.732 0.331) 3.172 5.749 ( -0.997 -1.728 0.886) 2.183 5.763 ( 0.347 0.602 1.479) 1.634 5.881 ( 1.462 2.533 -1.026) 3.099 5.902 ( 0.537 0.930 -5.662) 5.762 5.969 ( 2.771 4.799 -2.445) 6.056 6.008 ( -0.433 -0.749 -1.452) 1.690 6.115 ( 1.514 2.622 0.181) 3.033 6.161 ( 1.921 3.328 -2.230) 4.443 6.313 ( 2.125 3.681 3.753) 5.670 6.319 ( 0.967 1.675 3.188) 3.729 6.390 ( -2.651 -4.592 1.166) 5.429 6.435 ( 0.547 0.948 1.023) 1.498 6.515 ( 2.693 4.665 -0.323) 5.396 6.518 ( 5.136 8.895 0.392) 10.279 6.762 ( 0.437 0.757 -1.325) 1.588 6.805 ( -0.979 -1.695 -2.798) 3.415 6.881 ( 2.047 3.545 -1.163) 4.256 6.986 ( -0.404 -0.700 -3.177) 3.278 7.129 ( -3.024 -5.238 3.102) 6.797 7.131 ( -1.409 -2.441 2.897) 4.042 7.201 ( -2.097 -3.632 1.221) 4.368 7.220 ( -1.601 -2.772 -0.287) 3.214 7.363 ( -2.436 -4.219 -1.239) 5.027 7.367 ( -4.578 -7.930 -0.868) 9.198 7.430 ( -2.157 -3.736 0.743) 4.377 7.447 ( -1.060 -1.837 -0.241) 2.135 7.570 ( -0.318 -0.552 0.106) 0.646 7.572 ( -0.314 -0.543 1.104) 1.269 7.608 ( -0.139 -0.241 0.622) 0.682 7.637 ( -1.612 -2.793 -0.193) 3.231 7.739 ( -0.478 -0.828 0.070) 0.958 7.771 ( -1.338 -2.318 0.160) 2.681 7.846 ( -3.979 -6.893 0.886) 8.008 7.847 ( -0.199 -0.345 0.072) 0.405 7.915 ( -0.741 -1.283 5.430) 5.628 7.996 ( -0.782 -1.354 1.415) 2.109 8.048 ( -0.401 -0.694 0.745) 1.095 8.131 ( -0.573 -0.992 -0.191) 1.161 8.203 ( 1.927 3.337 2.402) 4.541 8.214 ( 0.301 0.522 1.504) 1.620 8.251 ( 2.242 3.883 -0.586) 4.522 8.342 ( -0.053 -0.092 -2.610) 2.612 8.468 ( 1.629 2.821 -4.730) 5.743 8.561 ( 1.064 1.843 1.531) 2.622 8.564 ( 1.455 2.520 -6.992) 7.574 8.730 ( -1.027 -1.778 -3.699) 4.231 8.784 ( -0.296 -0.512 2.552) 2.620 8.918 ( 1.490 2.581 -3.054) 4.267 8.964 ( 2.001 3.466 -0.279) 4.012 8.966 ( 2.338 4.049 1.454) 4.896 9.222 ( -1.123 -1.945 1.794) 2.875 9.318 ( -2.886 -4.998 -2.169) 6.165 9.466 ( 1.162 2.013 2.785) 3.628 9.546 ( 5.108 8.848 -1.571) 10.337 9.737 ( -0.755 -1.307 2.253) 2.712 9.861 ( -2.501 -4.331 -2.152) 5.445 10.220 ( -0.949 -1.644 0.578) 1.984 10.245 ( -1.246 -2.158 -0.654) 2.577 10.320 ( 0.054 0.094 -0.600) 0.610 10.333 ( 0.126 0.218 -0.367) 0.445 10.428 ( -0.462 -0.799 1.536) 1.792 10.471 ( -1.524 -2.640 -0.194) 3.054 10.528 ( -1.114 -1.930 0.066) 2.229 10.535 ( -0.802 -1.388 0.073) 1.605 10.611 ( -0.408 -0.706 -1.584) 1.781 10.615 ( -2.203 -3.815 -0.719) 4.464 10.627 ( -0.069 -0.120 1.197) 1.205 10.710 ( 0.274 0.475 -1.943) 2.019 10.797 ( 2.772 4.802 0.063) 5.545 10.839 ( -0.175 -0.304 -0.058) 0.356 10.875 ( -0.505 -0.875 2.221) 2.440 10.951 ( -2.891 -5.007 -0.684) 5.822 11.008 ( 0.719 1.245 3.672) 3.943 11.050 ( -0.950 -1.646 0.640) 2.006 11.116 ( -0.662 -1.147 1.283) 1.844 11.162 ( -2.236 -3.873 -0.666) 4.521 11.202 ( -0.519 -0.900 6.697) 6.777 11.285 ( 1.545 2.676 -0.597) 3.148 11.363 ( 1.548 2.682 3.946) 5.016 11.485 ( 0.930 1.610 2.242) 2.913 11.546 ( 2.203 3.817 -4.421) 6.242 11.644 ( -1.586 -2.748 -0.814) 3.276 11.724 ( -1.674 -2.899 0.572) 3.396 11.733 ( -0.601 -1.041 -0.050) 1.203 11.798 ( -2.298 -3.981 -0.059) 4.597 11.820 ( -2.025 -3.508 -0.532) 4.085 12.070 ( 0.370 0.642 -0.917) 1.179 12.091 ( 1.040 1.802 -1.506) 2.569 12.150 ( 0.745 1.290 0.448) 1.556 12.160 ( 0.420 0.728 0.209) 0.867 12.312 ( 0.815 1.412 -0.081) 1.633 12.319 ( 1.749 3.030 -0.450) 3.527 12.869 ( 9.640 16.698 6.302) 20.285 13.361 ( 5.085 8.808 -17.055) 19.857 14.526 ( -5.506 -9.537 0.349) 11.018 14.558 ( -3.908 -6.769 -2.564) 8.226 14.713 ( 0.894 1.549 0.102) 1.791 14.759 ( 1.172 2.030 -2.913) 3.739 15.135 ( -1.621 -2.808 7.559) 8.225 15.235 ( -1.067 -1.848 -0.090) 2.135 15.303 ( 0.080 0.139 1.363) 1.373 15.376 ( -0.737 -1.277 -1.632) 2.200 15.974 ( -1.921 -3.327 1.942) 4.304 16.003 ( -1.974 -3.419 0.201) 3.953 ======================= Grid point 64 (14/24) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 7.580 12.411 6.072) 15.759 1.293 ( 10.936 10.153 6.963) 16.468 1.558 ( 0.685 0.951 -3.814) 3.990 1.578 ( 1.143 1.910 -2.768) 3.551 1.685 ( -1.319 2.788 -0.078) 3.085 1.753 ( -2.019 4.186 2.547) 5.300 1.853 ( 2.420 -2.621 -4.137) 5.463 1.985 ( 1.481 4.117 -3.954) 5.897 2.016 ( 5.878 3.773 3.872) 7.986 2.135 ( -4.051 1.729 -0.649) 4.452 2.220 ( 0.207 -1.862 -1.618) 2.475 2.273 ( 6.066 7.400 3.348) 10.137 2.326 ( -2.665 -0.167 -1.432) 3.030 2.354 ( -1.059 -0.657 0.384) 1.304 2.418 ( -0.129 -0.170 -0.281) 0.353 2.439 ( -1.251 -1.317 -0.296) 1.840 2.497 ( 0.614 0.269 -0.181) 0.694 2.552 ( 1.227 -3.603 -1.908) 4.258 2.588 ( 0.374 -1.353 -2.173) 2.587 2.653 ( 1.361 0.488 -2.791) 3.143 2.674 ( -2.835 2.279 1.213) 3.834 2.715 ( -0.019 -0.423 -1.012) 1.097 2.774 ( -1.167 -0.008 0.088) 1.170 2.816 ( 3.047 -0.906 2.028) 3.770 2.846 ( -2.904 -1.086 -1.292) 3.359 2.943 ( 1.949 -2.805 1.192) 3.618 2.959 ( 2.473 -1.865 2.213) 3.806 3.043 ( 4.597 4.711 -2.245) 6.955 3.093 ( 2.220 3.292 4.808) 6.235 3.224 ( 2.990 3.758 -0.441) 4.823 3.448 ( -4.014 3.784 2.432) 6.028 3.473 ( -3.507 -3.482 1.101) 5.063 3.539 ( 2.849 -0.635 0.486) 2.959 3.676 ( 0.220 1.651 2.197) 2.757 3.729 ( -2.139 2.883 2.682) 4.481 3.870 ( 0.050 -3.174 -4.960) 5.889 3.934 ( -0.593 2.038 -6.089) 6.448 4.014 ( 1.149 0.068 -4.381) 4.530 4.144 ( 4.433 1.922 2.752) 5.560 4.205 ( 0.334 -1.132 1.619) 2.003 4.244 ( -1.285 -0.030 3.798) 4.010 4.331 ( 1.538 2.095 -0.375) 2.626 4.341 ( 1.141 2.078 0.375) 2.400 4.415 ( 3.478 1.414 -0.454) 3.782 4.474 ( -0.928 -0.237 1.059) 1.428 4.479 ( 0.462 -0.314 -2.429) 2.493 4.631 ( -0.022 1.543 -2.391) 2.846 4.653 ( 0.246 1.039 -5.499) 5.602 4.714 ( 2.874 1.307 1.129) 3.353 4.730 ( 2.351 1.026 0.448) 2.604 4.891 ( -2.265 -2.195 4.314) 5.344 4.921 ( -0.168 -3.986 2.332) 4.621 5.036 ( 0.099 0.793 1.282) 1.511 5.098 ( 1.524 1.383 -0.673) 2.165 5.160 ( -1.243 2.319 -0.111) 2.634 5.198 ( 0.367 -0.965 0.217) 1.055 5.318 ( -2.664 1.886 2.448) 4.080 5.334 ( 0.317 1.887 0.884) 2.108 5.388 ( -0.751 2.089 -0.496) 2.274 5.454 ( 5.519 -0.460 2.590) 6.114 5.492 ( -4.889 0.921 -1.163) 5.109 5.555 ( 1.949 0.088 -1.157) 2.268 5.584 ( 1.149 -1.088 0.984) 1.863 5.621 ( 1.802 -2.498 0.354) 3.100 5.698 ( -2.222 -2.295 -0.415) 3.222 5.778 ( 1.051 -0.811 -1.060) 1.698 5.843 ( -4.055 -1.230 -2.072) 4.717 5.917 ( 2.106 -0.274 -4.764) 5.216 6.025 ( -1.205 2.589 0.054) 2.856 6.049 ( -2.967 5.336 0.320) 6.113 6.134 ( -0.271 -3.444 1.940) 3.962 6.208 ( -2.396 -2.410 0.937) 3.525 6.267 ( 2.599 0.355 -1.114) 2.850 6.310 ( -0.145 -1.663 -0.508) 1.745 6.460 ( 5.917 5.997 1.224) 8.513 6.526 ( 8.364 3.958 1.531) 9.379 6.658 ( 1.324 5.287 0.421) 5.467 6.693 ( 3.739 5.037 -1.251) 6.396 6.755 ( -0.037 1.881 -0.503) 1.947 6.790 ( 1.444 -1.819 -1.326) 2.674 6.939 ( -0.926 -1.223 0.514) 1.618 6.961 ( -0.625 1.043 0.056) 1.218 7.019 ( -1.922 -2.894 0.558) 3.519 7.079 ( -1.920 -0.617 0.338) 2.045 7.135 ( -3.554 -2.248 0.038) 4.205 7.169 ( -4.036 -2.843 -1.728) 5.230 7.195 ( -2.514 -3.934 -1.115) 4.800 7.278 ( -2.303 -4.918 -2.079) 5.815 7.343 ( -2.964 -1.253 2.364) 3.993 7.402 ( -2.869 -0.182 -0.991) 3.041 7.526 ( -2.573 -2.470 2.356) 4.274 7.550 ( -1.047 -1.447 0.393) 1.829 7.603 ( -1.776 2.137 1.151) 3.007 7.619 ( -0.335 0.894 0.090) 0.959 7.681 ( -1.879 -0.884 1.724) 2.699 7.742 ( 0.505 -0.795 -0.109) 0.948 7.772 ( -0.839 -0.248 1.350) 1.609 7.847 ( 1.011 -2.628 -1.035) 3.000 7.901 ( 2.310 -3.238 4.679) 6.141 7.973 ( 2.002 -6.472 2.112) 7.096 8.051 ( -0.117 -1.451 -0.129) 1.461 8.101 ( 2.057 -3.962 -1.637) 4.755 8.214 ( -0.898 1.610 1.381) 2.303 8.241 ( -0.129 1.837 -0.103) 1.845 8.312 ( -1.438 6.187 -2.965) 7.010 8.401 ( 1.619 1.514 -1.428) 2.637 8.495 ( 0.009 -1.529 -4.247) 4.514 8.540 ( -0.270 3.830 2.154) 4.402 8.590 ( 1.929 -5.382 -2.903) 6.412 8.719 ( -1.411 3.173 -5.214) 6.264 8.821 ( -0.399 5.132 0.612) 5.184 8.937 ( -1.860 2.640 -3.358) 4.659 9.017 ( 0.627 2.095 2.000) 2.963 9.075 ( 5.749 0.273 0.225) 5.760 9.200 ( -1.391 -0.240 0.518) 1.504 9.238 ( 0.139 -1.850 -0.203) 1.866 9.457 ( -0.911 -1.965 8.878) 9.138 9.691 ( 2.023 1.817 -2.514) 3.703 9.715 ( 0.199 -0.662 0.087) 0.697 9.783 ( -0.235 -3.301 -2.794) 4.331 10.187 ( -1.430 -0.043 0.386) 1.482 10.209 ( -1.266 -0.194 -0.650) 1.436 10.311 ( -0.264 0.291 0.662) 0.770 10.341 ( 0.620 -0.505 0.076) 0.804 10.419 ( -0.645 -0.838 0.648) 1.240 10.427 ( -0.508 -1.565 0.503) 1.721 10.468 ( -3.089 -2.088 0.851) 3.824 10.488 ( -1.816 -1.446 -0.012) 2.322 10.567 ( -1.062 0.454 -0.963) 1.503 10.588 ( -0.953 0.214 -1.839) 2.083 10.649 ( 2.561 -1.587 -0.116) 3.015 10.722 ( 1.208 -1.172 -1.567) 2.300 10.781 ( -0.614 -3.213 1.931) 3.799 10.826 ( -1.399 -4.666 -0.688) 4.920 10.902 ( -0.062 2.700 0.208) 2.709 10.911 ( 0.593 2.657 0.209) 2.730 11.022 ( -1.145 2.055 1.664) 2.882 11.051 ( -0.398 2.942 1.152) 3.184 11.076 ( -1.156 -1.365 0.579) 1.880 11.136 ( 2.552 -3.232 0.956) 4.227 11.186 ( -0.131 -1.526 5.580) 5.786 11.338 ( 0.059 3.793 -1.814) 4.205 11.423 ( 1.315 3.301 3.924) 5.293 11.528 ( 2.758 0.086 -0.261) 2.771 11.580 ( -0.852 -1.103 -1.868) 2.330 11.617 ( 0.036 0.218 -2.626) 2.635 11.646 ( -3.652 0.425 -0.075) 3.677 11.690 ( -2.763 0.162 -1.497) 3.147 11.764 ( 2.220 -3.510 1.372) 4.374 11.808 ( 2.390 -2.828 -0.058) 3.703 12.070 ( -1.679 2.133 -0.542) 2.768 12.085 ( -3.659 3.592 -0.908) 5.208 12.160 ( -0.090 0.285 0.435) 0.527 12.184 ( 1.126 -0.077 -0.570) 1.264 12.347 ( 2.099 -0.450 0.473) 2.198 12.381 ( 3.432 -0.834 -1.039) 3.681 13.188 ( 8.624 12.721 5.076) 16.185 13.466 ( -0.490 4.202 -6.265) 7.560 14.331 ( -2.450 -12.387 1.004) 12.667 14.417 ( -2.168 -8.444 -3.265) 9.309 14.746 ( -0.922 4.804 -0.352) 4.904 14.788 ( -2.229 4.792 -3.016) 6.085 15.111 ( -0.257 1.368 3.612) 3.870 15.198 ( -1.545 -1.472 -1.244) 2.470 15.303 ( 0.880 -1.433 0.964) 1.938 15.347 ( 0.097 -2.901 -0.851) 3.025 15.908 ( -2.287 -1.574 2.000) 3.421 15.945 ( -0.930 -2.440 0.204) 2.619 ======================= Grid point 65 (15/24) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -1.489 2.579 4.488) 5.386 1.491 ( 0.169 -0.292 0.717) 0.792 1.550 ( -0.567 0.982 0.296) 1.172 1.565 ( 0.700 -1.212 -1.640) 2.156 1.649 ( -2.763 4.785 9.528) 11.014 1.763 ( -1.836 3.180 -3.889) 5.349 1.887 ( -4.070 7.049 -5.637) 9.901 2.022 ( -1.611 2.790 -2.812) 4.276 2.111 ( 1.709 -2.960 2.495) 4.232 2.120 ( 0.132 -0.228 -6.307) 6.313 2.188 ( 0.397 -0.687 2.925) 3.031 2.206 ( -1.307 2.264 -5.263) 5.876 2.349 ( 0.230 -0.399 -0.632) 0.782 2.356 ( 0.551 -0.954 -1.531) 1.886 2.409 ( 1.582 -2.739 -1.389) 3.455 2.439 ( -1.340 2.321 -1.978) 3.331 2.509 ( -0.023 0.040 0.610) 0.612 2.558 ( 2.489 -4.311 -3.141) 5.887 2.636 ( 0.336 -0.583 0.116) 0.682 2.637 ( -1.900 3.292 1.376) 4.042 2.680 ( -0.707 1.225 -0.421) 1.476 2.718 ( 0.131 -0.227 1.241) 1.269 2.737 ( 0.524 -0.908 1.138) 1.548 2.793 ( -0.324 0.561 -2.787) 2.862 2.893 ( 1.708 -2.959 3.916) 5.197 2.917 ( 2.595 -4.494 5.634) 7.660 3.002 ( 0.551 -0.954 4.392) 4.528 3.116 ( -0.651 1.128 3.302) 3.550 3.155 ( 0.369 -0.639 2.152) 2.275 3.233 ( 0.991 -1.717 2.109) 2.894 3.425 ( -3.442 5.961 1.756) 7.104 3.436 ( -2.304 3.991 -0.944) 4.704 3.562 ( 0.608 -1.053 -1.431) 1.878 3.695 ( -0.789 1.366 1.346) 2.073 3.699 ( -0.859 1.488 1.893) 2.556 3.853 ( 1.664 -2.883 -3.300) 4.687 3.947 ( -2.670 4.625 -7.866) 9.508 4.032 ( -0.119 0.207 -4.552) 4.558 4.188 ( 0.417 -0.723 4.542) 4.618 4.202 ( 0.112 -0.194 5.188) 5.192 4.266 ( 0.638 -1.105 0.111) 1.281 4.342 ( 1.502 -2.601 -0.515) 3.048 4.370 ( -0.369 0.639 -1.224) 1.429 4.451 ( -1.259 2.180 0.501) 2.567 4.461 ( 0.462 -0.801 -0.900) 1.290 4.467 ( 1.527 -2.644 -2.763) 4.118 4.647 ( -0.744 1.289 -3.921) 4.194 4.649 ( -0.346 0.599 -5.001) 5.049 4.752 ( 0.655 -1.134 0.812) 1.541 4.754 ( 0.362 -0.627 0.954) 1.198 4.856 ( 1.096 -1.899 3.292) 3.955 4.890 ( 1.105 -1.915 2.142) 3.078 5.041 ( 0.392 -0.679 1.775) 1.941 5.113 ( 1.311 -2.270 -1.488) 3.014 5.174 ( -3.073 5.322 0.843) 6.203 5.197 ( -0.447 0.774 0.211) 0.919 5.327 ( -1.318 2.283 2.211) 3.441 5.346 ( -0.851 1.473 1.224) 2.096 5.384 ( -1.379 2.389 0.132) 2.762 5.431 ( -2.997 5.190 -0.976) 6.072 5.500 ( 2.181 -3.777 -0.106) 4.362 5.561 ( 0.360 -0.623 1.419) 1.591 5.625 ( 0.452 -0.783 -0.417) 0.996 5.645 ( 0.713 -1.235 0.159) 1.435 5.689 ( 1.863 -3.226 -0.229) 3.732 5.756 ( -1.024 1.773 0.912) 2.241 5.839 ( 1.989 -3.444 -0.854) 4.068 5.897 ( 0.542 -0.938 1.766) 2.072 5.992 ( -1.048 1.816 -4.089) 4.595 6.013 ( -0.702 1.215 -2.264) 2.663 6.139 ( -1.954 3.385 2.406) 4.590 6.143 ( 1.191 -2.063 -0.559) 2.447 6.307 ( -0.291 0.505 0.725) 0.931 6.328 ( -1.523 2.639 1.101) 3.240 6.615 ( -0.089 0.154 -1.622) 1.632 6.631 ( 1.450 -2.511 -1.586) 3.305 6.689 ( 0.300 -0.520 -0.985) 1.153 6.718 ( 0.673 -1.166 -0.309) 1.382 6.787 ( -0.300 0.520 0.911) 1.091 6.795 ( 0.499 -0.865 -2.490) 2.683 6.889 ( -0.132 0.229 2.306) 2.321 6.944 ( 0.903 -1.564 0.525) 1.881 7.003 ( -0.051 0.088 0.014) 0.103 7.031 ( -0.953 1.651 0.443) 1.957 7.097 ( -1.999 3.463 -1.729) 4.356 7.122 ( -0.632 1.095 -2.165) 2.507 7.183 ( 0.418 -0.724 -0.266) 0.877 7.193 ( 0.910 -1.577 1.057) 2.105 7.340 ( -2.430 4.209 0.770) 4.920 7.347 ( -0.168 0.290 1.231) 1.276 7.474 ( 0.174 -0.301 4.466) 4.479 7.535 ( 0.723 -1.253 0.466) 1.520 7.601 ( -1.236 2.140 0.871) 2.620 7.619 ( -0.138 0.240 -0.574) 0.637 7.679 ( -0.506 0.877 0.358) 1.074 7.746 ( 0.651 -1.127 -0.533) 1.407 7.763 ( -0.357 0.618 1.120) 1.328 7.832 ( 1.505 -2.607 -2.801) 4.112 7.919 ( 1.331 -2.305 5.184) 5.827 7.962 ( 4.660 -8.072 1.850) 9.502 8.008 ( 2.254 -3.904 -0.875) 4.592 8.117 ( 1.536 -2.660 -0.235) 3.081 8.214 ( -0.259 0.449 -0.007) 0.519 8.251 ( -1.591 2.755 0.087) 3.183 8.345 ( -3.440 5.958 -5.275) 8.669 8.376 ( -0.073 0.127 -1.664) 1.671 8.506 ( 2.180 -3.776 1.536) 4.623 8.545 ( 3.668 -6.353 -2.282) 7.683 8.618 ( -5.276 9.138 0.090) 10.552 8.706 ( -0.426 0.738 -4.044) 4.133 8.842 ( -3.816 6.609 -0.369) 7.640 8.934 ( -1.210 2.096 -4.336) 4.966 9.034 ( 0.360 -0.624 0.037) 0.721 9.119 ( 0.237 -0.411 -0.679) 0.828 9.187 ( 1.013 -1.754 2.938) 3.569 9.252 ( 0.564 -0.976 -0.006) 1.128 9.436 ( 0.600 -1.040 9.958) 10.030 9.658 ( -0.284 0.491 -0.814) 0.992 9.744 ( 1.822 -3.156 -1.323) 3.877 9.782 ( 1.237 -2.143 -3.641) 4.402 10.174 ( -0.906 1.569 0.415) 1.859 10.198 ( -0.716 1.239 -0.675) 1.582 10.321 ( 0.067 -0.116 0.651) 0.665 10.342 ( 0.190 -0.330 0.037) 0.382 10.397 ( 0.389 -0.674 0.990) 1.259 10.397 ( 0.321 -0.556 1.208) 1.368 10.450 ( -0.219 0.379 -0.172) 0.470 10.455 ( -0.494 0.855 0.311) 1.035 10.561 ( -0.290 0.502 -0.460) 0.740 10.583 ( 0.008 -0.014 -2.350) 2.350 10.668 ( 1.246 -2.158 -0.088) 2.494 10.729 ( 0.980 -1.697 -1.849) 2.694 10.765 ( 1.920 -3.325 1.222) 4.029 10.773 ( 1.564 -2.708 0.211) 3.134 10.910 ( -1.819 3.150 1.043) 3.784 10.934 ( -1.411 2.444 -0.320) 2.840 11.035 ( -0.488 0.845 0.147) 0.987 11.046 ( -0.619 1.072 0.800) 1.474 11.066 ( -0.243 0.421 2.101) 2.156 11.155 ( 1.327 -2.298 -0.046) 2.654 11.170 ( 0.768 -1.330 7.081) 7.246 11.358 ( -1.745 3.022 -1.968) 4.006 11.457 ( -1.421 2.462 3.058) 4.175 11.550 ( 0.238 -0.412 -1.521) 1.594 11.568 ( 1.343 -2.326 -1.689) 3.173 11.606 ( 0.762 -1.319 -1.802) 2.360 11.629 ( -0.967 1.674 -0.330) 1.961 11.661 ( -1.229 2.128 -1.032) 2.665 11.770 ( 1.912 -3.312 1.471) 4.098 11.819 ( 0.942 -1.632 -0.944) 2.107 12.061 ( -2.587 4.481 -0.613) 5.211 12.070 ( -1.536 2.661 -0.392) 3.097 12.161 ( 0.042 -0.072 0.588) 0.594 12.193 ( 0.275 -0.476 -0.778) 0.953 12.365 ( 1.055 -1.827 0.661) 2.211 12.409 ( 1.772 -3.068 -1.266) 3.762 13.386 ( -3.078 5.331 1.910) 6.446 13.436 ( -2.836 4.911 -0.190) 5.674 14.236 ( 5.895 -10.211 1.225) 11.854 14.348 ( 3.740 -6.477 -3.736) 8.361 14.772 ( -3.755 6.503 -1.152) 7.597 14.782 ( -2.906 5.033 -1.569) 6.020 15.140 ( -0.667 1.155 0.487) 1.420 15.153 ( -0.490 0.849 -0.837) 1.289 15.307 ( 1.839 -3.185 0.749) 3.753 15.329 ( 1.515 -2.624 -0.311) 3.046 15.877 ( -0.150 0.260 2.256) 2.276 15.924 ( 0.711 -1.231 0.082) 1.424 ======================= Grid point 72 (16/24) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 3.553 6.153 3.172) 7.781 1.472 ( 2.907 5.034 2.034) 6.159 1.550 ( -0.745 -1.290 -1.200) 1.913 1.556 ( -1.177 -2.038 -1.064) 2.583 1.768 ( 1.690 2.927 5.949) 6.842 1.799 ( 0.282 0.489 1.892) 1.975 1.950 ( 5.982 10.360 -5.724) 13.262 2.068 ( 0.785 1.359 -2.912) 3.308 2.069 ( 0.801 1.388 0.354) 1.641 2.111 ( -2.128 -3.687 -4.869) 6.468 2.183 ( 0.638 1.104 -1.319) 1.834 2.297 ( -1.155 -2.000 -5.287) 5.770 2.306 ( -2.064 -3.575 -2.974) 5.087 2.347 ( -0.912 -1.580 0.656) 1.938 2.383 ( -1.040 -1.801 0.552) 2.151 2.394 ( -1.065 -1.845 -4.611) 5.080 2.525 ( 0.691 1.196 0.242) 1.402 2.526 ( 0.579 1.003 -0.053) 1.159 2.616 ( 2.370 4.105 0.672) 4.788 2.691 ( 1.282 2.221 -1.622) 3.034 2.705 ( -0.099 -0.171 1.600) 1.612 2.724 ( -0.476 -0.824 1.756) 1.998 2.739 ( -0.498 -0.862 1.149) 1.520 2.783 ( -0.728 -1.261 1.905) 2.397 2.833 ( -0.785 -1.360 2.051) 2.583 2.847 ( -1.941 -3.361 -0.645) 3.934 3.004 ( 2.204 3.817 6.030) 7.469 3.118 ( 1.221 2.115 3.609) 4.358 3.149 ( 1.089 1.887 6.055) 6.435 3.217 ( -2.100 -3.637 4.220) 5.954 3.485 ( 1.371 2.375 -1.681) 3.216 3.522 ( -0.090 -0.156 -2.514) 2.520 3.524 ( 1.548 2.681 0.421) 3.124 3.704 ( 0.893 1.548 2.975) 3.470 3.745 ( -0.827 -1.432 3.698) 4.051 3.804 ( -1.416 -2.453 -7.214) 7.750 4.023 ( 2.864 4.961 -4.066) 7.025 4.046 ( 1.477 2.559 -4.445) 5.338 4.172 ( -0.372 -0.645 2.616) 2.719 4.184 ( -0.159 -0.275 2.069) 2.093 4.233 ( 0.330 0.572 1.076) 1.262 4.308 ( -2.162 -3.744 -0.709) 4.381 4.381 ( 0.744 1.289 -1.376) 2.027 4.423 ( -0.614 -1.064 -1.886) 2.251 4.454 ( -0.422 -0.732 -0.835) 1.188 4.486 ( 0.630 1.091 -1.149) 1.705 4.652 ( 0.360 0.623 -3.235) 3.314 4.663 ( -0.170 -0.294 -4.502) 4.515 4.737 ( 0.474 0.822 0.429) 1.041 4.747 ( 0.444 0.770 0.052) 0.890 4.844 ( -0.595 -1.030 3.123) 3.342 4.863 ( -1.077 -1.865 2.621) 3.393 5.035 ( 0.086 0.149 0.808) 0.826 5.079 ( -1.515 -2.623 -0.980) 3.184 5.217 ( 1.129 1.955 0.356) 2.285 5.217 ( 1.165 2.017 0.638) 2.415 5.366 ( 0.795 1.377 2.174) 2.693 5.384 ( 1.222 2.117 1.026) 2.651 5.413 ( -0.858 -1.487 2.894) 3.365 5.450 ( 1.054 1.826 3.864) 4.402 5.516 ( 0.538 0.931 1.456) 1.810 5.553 ( -0.612 -1.059 0.987) 1.572 5.608 ( 1.570 2.719 -1.198) 3.361 5.616 ( 2.270 3.933 -1.018) 4.654 5.681 ( 0.241 0.417 0.299) 0.567 5.715 ( -1.868 -3.236 -5.567) 6.705 5.823 ( -2.662 -4.612 0.538) 5.352 5.897 ( 1.094 1.895 -5.727) 6.131 5.925 ( -3.114 -5.394 1.604) 6.432 6.037 ( -4.449 -7.705 -3.893) 9.712 6.187 ( 3.895 6.747 4.497) 8.996 6.258 ( 1.335 2.312 3.818) 4.659 6.270 ( 1.323 2.291 2.152) 3.410 6.335 ( 1.193 2.067 0.562) 2.452 6.555 ( -0.128 -0.223 -2.222) 2.237 6.602 ( 1.770 3.067 -3.126) 4.723 6.691 ( -0.365 -0.633 -1.910) 2.045 6.729 ( 1.908 3.305 -2.951) 4.824 6.760 ( -0.366 -0.634 1.370) 1.553 6.810 ( -0.570 -0.988 -0.295) 1.178 6.883 ( -0.716 -1.240 1.415) 2.013 6.931 ( -1.396 -2.418 0.104) 2.794 7.012 ( -0.201 -0.349 -0.281) 0.491 7.086 ( -0.348 -0.602 -2.243) 2.349 7.099 ( -0.606 -1.050 0.998) 1.570 7.125 ( -1.023 -1.772 -2.961) 3.599 7.157 ( 1.062 1.839 1.624) 2.673 7.210 ( -0.970 -1.681 1.259) 2.313 7.364 ( 2.222 3.848 1.422) 4.666 7.410 ( 0.180 0.311 -0.563) 0.668 7.485 ( -1.140 -1.974 0.875) 2.442 7.495 ( -2.052 -3.553 -0.513) 4.135 7.633 ( 0.230 0.398 0.233) 0.515 7.636 ( 0.308 0.534 0.145) 0.633 7.697 ( 1.253 2.171 2.283) 3.390 7.726 ( 0.630 1.091 0.025) 1.260 7.775 ( -1.118 -1.936 0.519) 2.295 7.784 ( -0.162 -0.280 2.101) 2.126 7.846 ( -2.619 -4.536 1.941) 5.585 7.880 ( 0.370 0.640 3.827) 3.898 7.970 ( -3.236 -5.605 0.731) 6.514 8.089 ( 0.642 1.113 -1.890) 2.285 8.253 ( 1.017 1.761 0.292) 2.055 8.277 ( 0.876 1.517 0.495) 1.820 8.354 ( 0.203 0.352 -2.496) 2.529 8.421 ( -1.339 -2.320 -2.974) 4.003 8.424 ( -2.502 -4.334 0.016) 5.005 8.512 ( 1.330 2.303 -7.889) 8.326 8.681 ( 3.537 6.126 1.838) 7.308 8.761 ( -0.317 -0.549 -2.266) 2.353 8.926 ( 2.752 4.766 -1.803) 5.791 8.978 ( 0.489 0.847 -2.113) 2.329 9.034 ( -1.042 -1.806 -1.261) 2.437 9.039 ( -0.930 -1.611 0.675) 1.979 9.204 ( 0.183 0.316 2.406) 2.434 9.223 ( 0.160 0.277 1.255) 1.296 9.427 ( -0.333 -0.577 9.751) 9.773 9.684 ( -0.854 -1.479 -0.310) 1.736 9.688 ( -0.819 -1.418 -1.100) 1.973 9.745 ( -0.178 -0.308 -4.763) 4.776 10.197 ( 0.349 0.605 0.262) 0.746 10.214 ( 0.205 0.355 -0.646) 0.765 10.317 ( 0.301 0.522 1.337) 1.467 10.335 ( -0.177 -0.306 0.579) 0.678 10.392 ( -0.513 -0.888 0.931) 1.385 10.397 ( -0.958 -1.660 1.366) 2.353 10.451 ( 0.286 0.496 -0.050) 0.574 10.466 ( -0.468 -0.811 -0.317) 0.988 10.576 ( 0.422 0.730 -1.906) 2.084 10.597 ( -0.278 -0.482 -3.535) 3.579 10.618 ( -0.317 -0.549 1.387) 1.525 10.706 ( 0.043 0.074 -0.700) 0.705 10.731 ( -0.934 -1.617 -0.300) 1.891 10.739 ( -1.689 -2.925 0.585) 3.428 10.959 ( 1.385 2.400 1.524) 3.163 10.967 ( 1.446 2.504 0.167) 2.896 11.026 ( -0.825 -1.429 0.608) 1.759 11.037 ( -1.485 -2.571 0.577) 3.025 11.100 ( 0.894 1.549 2.516) 3.087 11.120 ( 0.800 1.385 1.635) 2.288 11.160 ( -0.576 -0.998 5.156) 5.284 11.400 ( 0.915 1.584 -4.429) 4.792 11.476 ( 1.198 2.075 1.024) 2.606 11.538 ( -1.431 -2.478 -1.565) 3.262 11.544 ( 0.801 1.387 0.258) 1.622 11.586 ( -1.184 -2.051 -1.138) 2.627 11.670 ( 0.551 0.954 1.068) 1.535 11.698 ( 0.412 0.713 -0.248) 0.860 11.718 ( -0.652 -1.130 1.116) 1.717 11.790 ( -0.006 -0.010 -1.705) 1.705 12.108 ( 0.817 1.415 0.187) 1.645 12.124 ( 0.268 0.464 -0.321) 0.625 12.164 ( -0.149 -0.259 -0.652) 0.717 12.174 ( -0.205 -0.355 -1.030) 1.109 12.343 ( 0.082 0.142 0.124) 0.206 12.360 ( -0.476 -0.824 -0.688) 1.174 13.432 ( 5.574 9.654 2.774) 11.487 13.531 ( 0.474 0.821 -1.177) 1.511 14.105 ( -4.463 -7.730 3.025) 9.425 14.270 ( -2.653 -4.594 -4.038) 6.667 14.835 ( 1.850 3.205 -1.567) 4.019 14.857 ( 0.792 1.372 -2.981) 3.376 15.157 ( 1.539 2.665 1.130) 3.278 15.178 ( -0.225 -0.389 -0.221) 0.501 15.262 ( -1.131 -1.958 0.478) 2.311 15.280 ( -1.671 -2.895 -0.194) 3.348 15.887 ( -0.231 -0.400 1.479) 1.549 15.904 ( -0.753 -1.304 0.689) 1.656 ======================= Grid point 110 (17/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 0.000 -21.478) 21.478 0.893 ( -0.000 -0.000 -21.478) 21.478 0.893 ( 0.000 0.000 21.478) 21.478 0.893 ( 0.000 0.000 21.478) 21.478 1.692 ( -0.000 -0.000 -23.820) 23.820 1.692 ( -0.000 0.000 23.820) 23.820 1.906 ( 0.000 0.000 -10.047) 10.047 1.906 ( -0.000 -0.000 10.047) 10.047 1.909 ( 0.000 0.000 -19.483) 19.483 1.909 ( 0.000 0.000 19.483) 19.483 2.152 ( -0.000 0.000 -8.854) 8.854 2.152 ( 0.000 0.000 -8.854) 8.854 2.152 ( 0.000 -0.000 8.854) 8.854 2.152 ( 0.000 0.000 8.854) 8.854 2.433 ( 0.000 0.000 -4.277) 4.277 2.433 ( 0.000 0.000 -4.277) 4.277 2.433 ( 0.000 -0.000 4.277) 4.277 2.433 ( -0.000 0.000 4.277) 4.277 2.690 ( -0.000 0.000 -4.335) 4.335 2.690 ( -0.000 0.000 4.335) 4.335 2.731 ( 0.000 0.000 -0.061) 0.061 2.731 ( 0.000 0.000 -0.061) 0.061 2.731 ( -0.000 0.000 0.061) 0.061 2.731 ( 0.000 0.000 0.061) 0.061 2.841 ( 0.000 0.000 -5.317) 5.317 2.841 ( 0.000 -0.000 5.317) 5.317 3.076 ( -0.000 0.000 -4.538) 4.538 3.076 ( 0.000 0.000 -4.538) 4.538 3.076 ( 0.000 -0.000 4.538) 4.538 3.076 ( -0.000 0.000 4.538) 4.538 3.490 ( -0.000 0.000 -0.871) 0.871 3.490 ( 0.000 0.000 -0.871) 0.871 3.490 ( 0.000 0.000 0.871) 0.871 3.490 ( 0.000 0.000 0.871) 0.871 3.943 ( 0.000 0.000 -0.107) 0.107 3.943 ( 0.000 -0.000 -0.107) 0.107 3.943 ( 0.000 0.000 0.107) 0.107 3.943 ( -0.000 0.000 0.107) 0.107 4.075 ( 0.000 0.000 -0.519) 0.519 4.075 ( 0.000 -0.000 0.519) 0.519 4.170 ( 0.000 0.000 -12.893) 12.893 4.170 ( 0.000 -0.000 12.893) 12.893 4.353 ( -0.000 0.000 -0.690) 0.690 4.353 ( -0.000 -0.000 -0.690) 0.690 4.353 ( 0.000 -0.000 0.690) 0.690 4.353 ( 0.000 0.000 0.690) 0.690 4.590 ( 0.000 -0.000 -0.620) 0.620 4.590 ( 0.000 0.000 -0.620) 0.620 4.590 ( 0.000 0.000 0.620) 0.620 4.590 ( 0.000 0.000 0.620) 0.620 5.027 ( -0.000 0.000 -1.327) 1.327 5.027 ( 0.000 0.000 -1.327) 1.327 5.027 ( -0.000 0.000 1.327) 1.327 5.027 ( 0.000 0.000 1.327) 1.327 5.122 ( 0.000 0.000 -2.532) 2.532 5.122 ( 0.000 -0.000 2.532) 2.532 5.400 ( 0.000 -0.000 -3.039) 3.039 5.400 ( 0.000 0.000 3.039) 3.039 5.529 ( 0.000 -0.000 -10.979) 10.979 5.529 ( 0.000 0.000 -10.979) 10.979 5.529 ( -0.000 0.000 10.979) 10.979 5.529 ( 0.000 0.000 10.979) 10.979 5.656 ( 0.000 0.000 -2.748) 2.748 5.656 ( 0.000 0.000 2.748) 2.748 5.792 ( 0.000 0.000 -1.230) 1.230 5.792 ( 0.000 0.000 -1.230) 1.230 5.792 ( 0.000 0.000 1.230) 1.230 5.792 ( 0.000 -0.000 1.230) 1.230 5.899 ( 0.000 0.000 -8.649) 8.649 5.899 ( 0.000 0.000 8.649) 8.649 6.051 ( -0.000 0.000 -0.127) 0.127 6.051 ( 0.000 0.000 0.127) 0.127 6.293 ( -0.000 0.000 -1.284) 1.284 6.293 ( -0.000 0.000 -1.284) 1.284 6.293 ( 0.000 0.000 1.284) 1.284 6.293 ( 0.000 -0.000 1.284) 1.284 6.570 ( 0.000 0.000 -1.089) 1.089 6.570 ( 0.000 0.000 1.089) 1.089 6.767 ( 0.000 0.000 -4.235) 4.235 6.767 ( 0.000 -0.000 -4.235) 4.235 6.767 ( -0.000 -0.000 4.235) 4.235 6.767 ( 0.000 0.000 4.235) 4.235 7.311 ( 0.000 -0.000 -4.408) 4.408 7.311 ( 0.000 0.000 -4.408) 4.408 7.311 ( -0.000 -0.000 4.408) 4.408 7.311 ( -0.000 -0.000 4.408) 4.408 7.513 ( 0.000 0.000 -1.462) 1.462 7.513 ( 0.000 0.000 -1.462) 1.462 7.513 ( -0.000 0.000 1.462) 1.462 7.513 ( 0.000 0.000 1.462) 1.462 7.565 ( -0.000 0.000 -0.569) 0.569 7.565 ( 0.000 0.000 0.569) 0.569 7.802 ( 0.000 0.000 -1.602) 1.602 7.802 ( 0.000 0.000 -1.602) 1.602 7.802 ( 0.000 -0.000 1.602) 1.602 7.802 ( 0.000 0.000 1.602) 1.602 7.848 ( 0.000 0.000 -7.569) 7.569 7.848 ( 0.000 0.000 7.569) 7.569 8.064 ( 0.000 0.000 -0.708) 0.708 8.064 ( 0.000 -0.000 -0.708) 0.708 8.064 ( 0.000 0.000 0.708) 0.708 8.064 ( 0.000 0.000 0.708) 0.708 8.280 ( -0.000 0.000 -5.782) 5.782 8.280 ( 0.000 -0.000 -5.782) 5.782 8.280 ( 0.000 -0.000 5.782) 5.782 8.280 ( 0.000 0.000 5.782) 5.782 8.316 ( 0.000 0.000 -1.139) 1.139 8.316 ( 0.000 0.000 1.139) 1.139 8.584 ( 0.000 0.000 -9.860) 9.860 8.584 ( 0.000 -0.000 9.860) 9.860 8.883 ( 0.000 0.000 -1.655) 1.655 8.883 ( 0.000 -0.000 -1.655) 1.655 8.883 ( -0.000 -0.000 1.655) 1.655 8.883 ( -0.000 0.000 1.655) 1.655 9.154 ( 0.000 -0.000 -1.908) 1.908 9.154 ( 0.000 0.000 1.908) 1.908 9.392 ( -0.000 0.000 -3.572) 3.572 9.392 ( 0.000 0.000 3.572) 3.572 9.914 ( 0.000 0.000 -4.482) 4.482 9.914 ( 0.000 0.000 4.482) 4.482 10.289 ( -0.000 0.000 -1.614) 1.614 10.289 ( 0.000 -0.000 -1.614) 1.614 10.289 ( -0.000 0.000 1.614) 1.614 10.289 ( 0.000 0.000 1.614) 1.614 10.563 ( -0.000 -0.000 -4.420) 4.420 10.563 ( 0.000 0.000 4.420) 4.420 10.573 ( 0.000 0.000 -0.216) 0.216 10.573 ( 0.000 -0.000 0.216) 0.216 10.619 ( -0.000 -0.000 -0.570) 0.570 10.619 ( -0.000 0.000 -0.570) 0.570 10.619 ( 0.000 -0.000 0.570) 0.570 10.619 ( -0.000 0.000 0.570) 0.570 10.727 ( 0.000 0.000 -0.210) 0.210 10.727 ( 0.000 0.000 0.210) 0.210 11.063 ( 0.000 -0.000 -2.084) 2.084 11.063 ( -0.000 0.000 -2.084) 2.084 11.063 ( -0.000 0.000 2.084) 2.084 11.063 ( 0.000 -0.000 2.084) 2.084 11.181 ( 0.000 0.000 -7.588) 7.588 11.181 ( 0.000 0.000 7.588) 7.588 11.349 ( 0.000 0.000 -1.984) 1.984 11.349 ( -0.000 -0.000 -1.984) 1.984 11.349 ( -0.000 0.000 1.984) 1.984 11.349 ( -0.000 0.000 1.984) 1.984 11.819 ( 0.000 -0.000 -4.688) 4.688 11.819 ( 0.000 -0.000 4.688) 4.688 11.903 ( -0.000 -0.000 -1.848) 1.848 11.903 ( 0.000 0.000 -1.848) 1.848 11.903 ( 0.000 -0.000 1.848) 1.848 11.903 ( 0.000 -0.000 1.848) 1.848 12.112 ( 0.000 -0.000 -0.485) 0.485 12.112 ( 0.000 0.000 -0.485) 0.485 12.112 ( 0.000 0.000 0.485) 0.485 12.112 ( 0.000 0.000 0.485) 0.485 12.209 ( 0.000 0.000 -0.839) 0.839 12.209 ( 0.000 0.000 0.839) 0.839 12.242 ( 0.000 0.000 -1.559) 1.559 12.242 ( 0.000 0.000 1.559) 1.559 14.714 ( 0.000 0.000 -1.571) 1.571 14.714 ( 0.000 0.000 -1.571) 1.571 14.714 ( 0.000 0.000 1.571) 1.571 14.714 ( 0.000 0.000 1.571) 1.571 15.341 ( 0.000 0.000 -3.188) 3.188 15.341 ( 0.000 -0.000 -3.188) 3.188 15.341 ( -0.000 -0.000 3.188) 3.188 15.341 ( -0.000 0.000 3.188) 3.188 16.108 ( 0.000 0.000 -0.308) 0.308 16.108 ( 0.000 0.000 0.308) 0.308 ======================= Grid point 112 (18/24) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.999 ( 8.192 4.730 -18.101) 20.424 0.999 ( 8.192 4.730 18.101) 20.424 1.073 ( 12.088 6.979 -17.771) 22.597 1.073 ( 12.088 6.979 17.771) 22.597 1.759 ( 2.784 1.607 -5.730) 6.570 1.759 ( 2.784 1.607 5.730) 6.570 1.892 ( -1.395 -0.805 -9.425) 9.562 1.892 ( -1.395 -0.805 9.425) 9.562 1.956 ( 6.666 3.849 -30.927) 31.871 1.956 ( 6.666 3.849 30.927) 31.871 2.150 ( -0.001 -0.001 -8.183) 8.183 2.150 ( -0.001 -0.001 8.183) 8.183 2.222 ( 5.018 2.897 -7.310) 9.329 2.222 ( 5.018 2.897 7.310) 9.329 2.435 ( 0.105 0.061 -4.649) 4.651 2.435 ( 0.105 0.061 4.649) 4.651 2.445 ( 0.483 0.279 -4.994) 5.025 2.445 ( 0.483 0.279 4.994) 5.025 2.642 ( -1.894 -1.093 -2.938) 3.662 2.642 ( -1.894 -1.093 2.938) 3.662 2.730 ( -1.547 -0.893 -0.424) 1.836 2.730 ( -1.547 -0.893 0.424) 1.836 2.794 ( 3.119 1.801 -1.702) 3.983 2.794 ( 3.119 1.801 1.702) 3.983 2.813 ( -0.877 -0.506 -4.370) 4.486 2.813 ( -0.877 -0.506 4.370) 4.486 3.028 ( -3.203 -1.849 -4.076) 5.504 3.028 ( -3.203 -1.849 4.076) 5.504 3.062 ( -0.026 -0.015 -3.951) 3.952 3.062 ( -0.026 -0.015 3.951) 3.952 3.503 ( 0.535 0.309 -4.137) 4.183 3.503 ( 0.535 0.309 4.137) 4.183 3.541 ( 3.496 2.018 -4.268) 5.874 3.541 ( 3.496 2.018 4.268) 5.874 3.875 ( -4.304 -2.485 -4.043) 6.406 3.875 ( -4.304 -2.485 4.043) 6.406 3.951 ( 0.329 0.190 -2.222) 2.254 3.951 ( 0.329 0.190 2.222) 2.254 4.154 ( 5.232 3.021 -1.445) 6.212 4.154 ( 5.232 3.021 1.445) 6.212 4.166 ( -0.153 -0.088 -10.394) 10.395 4.166 ( -0.153 -0.088 10.394) 10.395 4.371 ( 1.171 0.676 -2.741) 3.057 4.371 ( 1.171 0.676 2.741) 3.057 4.380 ( 1.911 1.104 -3.484) 4.124 4.380 ( 1.911 1.104 3.484) 4.124 4.588 ( -0.160 -0.093 -0.752) 0.775 4.588 ( -0.160 -0.093 0.752) 0.775 4.620 ( 2.507 1.447 -0.397) 2.922 4.620 ( 2.507 1.447 0.397) 2.922 5.015 ( -0.510 -0.295 -1.867) 1.958 5.015 ( -0.510 -0.295 1.867) 1.958 5.027 ( 0.065 0.038 -1.645) 1.646 5.027 ( 0.065 0.038 1.645) 1.646 5.169 ( 2.724 1.573 -3.083) 4.405 5.169 ( 2.724 1.573 3.083) 4.405 5.354 ( -2.858 -1.650 -2.299) 4.022 5.354 ( -2.858 -1.650 2.299) 4.022 5.493 ( -1.586 -0.916 -5.140) 5.457 5.493 ( -1.586 -0.916 5.140) 5.457 5.499 ( -2.375 -1.371 -9.541) 9.927 5.499 ( -2.375 -1.371 9.541) 9.927 5.671 ( -1.123 -0.648 -0.696) 1.472 5.671 ( -1.123 -0.648 0.696) 1.472 5.795 ( 0.387 0.224 -2.719) 2.756 5.795 ( 0.387 0.224 2.719) 2.756 5.810 ( 1.437 0.829 -3.140) 3.552 5.810 ( 1.437 0.829 3.140) 3.552 5.913 ( 2.340 1.351 -6.406) 6.952 5.913 ( 2.340 1.351 6.406) 6.952 6.084 ( 1.570 0.907 -1.196) 2.172 6.084 ( 1.570 0.907 1.196) 2.172 6.327 ( 2.720 1.570 -1.879) 3.660 6.327 ( 2.720 1.570 1.879) 3.660 6.346 ( 5.306 3.064 -2.343) 6.560 6.346 ( 5.306 3.064 2.343) 6.560 6.524 ( -3.582 -2.068 -1.118) 4.285 6.524 ( -3.582 -2.068 1.118) 4.285 6.762 ( -0.475 -0.274 -3.257) 3.303 6.762 ( -0.475 -0.274 3.257) 3.303 6.837 ( 4.687 2.706 -5.114) 7.446 6.837 ( 4.687 2.706 5.114) 7.446 7.256 ( -4.219 -2.436 -3.263) 5.863 7.256 ( -4.219 -2.436 3.263) 5.863 7.278 ( -2.825 -1.631 -3.587) 4.849 7.278 ( -2.825 -1.631 3.587) 4.849 7.460 ( -4.955 -2.861 -1.565) 5.932 7.460 ( -4.955 -2.861 1.565) 5.932 7.484 ( -2.477 -1.430 -1.469) 3.215 7.484 ( -2.477 -1.430 1.469) 3.215 7.571 ( 0.550 0.317 -0.539) 0.833 7.571 ( 0.550 0.317 0.539) 0.833 7.675 ( -4.812 -2.778 -3.041) 6.334 7.675 ( -4.812 -2.778 3.041) 6.334 7.779 ( -1.305 -0.754 -2.312) 2.760 7.779 ( -1.305 -0.754 2.312) 2.760 7.887 ( -1.840 -1.062 -3.102) 3.760 7.887 ( -1.840 -1.062 3.102) 3.760 8.042 ( -0.571 -0.330 -5.576) 5.615 8.042 ( -0.571 -0.330 5.576) 5.615 8.091 ( 1.481 0.855 -1.629) 2.361 8.091 ( 1.481 0.855 1.629) 2.361 8.213 ( -0.664 -0.383 -3.406) 3.492 8.213 ( -0.664 -0.383 3.406) 3.492 8.273 ( -0.361 -0.209 -5.359) 5.375 8.273 ( -0.361 -0.209 5.359) 5.375 8.397 ( 2.446 1.412 -2.384) 3.696 8.397 ( 2.446 1.412 2.384) 3.696 8.609 ( 1.540 0.889 -8.426) 8.612 8.609 ( 1.540 0.889 8.426) 8.612 8.868 ( -1.217 -0.703 -2.422) 2.800 8.868 ( -1.217 -0.703 2.422) 2.800 8.894 ( 3.066 1.770 -1.232) 3.749 8.894 ( 3.066 1.770 1.232) 3.749 9.308 ( 2.902 1.675 -3.511) 4.853 9.308 ( 2.902 1.675 3.511) 4.853 9.372 ( 4.360 2.517 -0.666) 5.079 9.372 ( 4.360 2.517 0.666) 5.079 9.870 ( -3.396 -1.961 -4.413) 5.904 9.870 ( -3.396 -1.961 4.413) 5.904 10.267 ( -1.786 -1.031 -1.227) 2.400 10.267 ( -1.786 -1.031 1.227) 2.400 10.308 ( 1.132 0.654 -1.294) 1.840 10.308 ( 1.132 0.654 1.294) 1.840 10.495 ( -2.643 -1.526 -2.383) 3.872 10.495 ( -2.643 -1.526 2.383) 3.872 10.550 ( -1.275 -0.736 -0.173) 1.483 10.550 ( -1.275 -0.736 0.173) 1.483 10.631 ( -0.156 -0.090 -1.513) 1.523 10.631 ( -0.156 -0.090 1.513) 1.523 10.689 ( -2.253 -1.301 -0.930) 2.762 10.689 ( -2.253 -1.301 0.930) 2.762 10.720 ( 5.269 3.042 -1.518) 6.271 10.720 ( 5.269 3.042 1.518) 6.271 11.032 ( -1.885 -1.088 -1.032) 2.409 11.032 ( -1.885 -1.088 1.032) 2.409 11.034 ( -3.300 -1.905 -3.064) 4.889 11.034 ( -3.300 -1.905 3.064) 4.889 11.174 ( -0.700 -0.404 -3.832) 3.916 11.174 ( -0.700 -0.404 3.832) 3.916 11.304 ( -2.587 -1.494 -1.762) 3.468 11.304 ( -2.587 -1.494 1.762) 3.468 11.390 ( 2.976 1.718 -4.074) 5.330 11.390 ( 2.976 1.718 4.074) 5.330 11.662 ( -7.708 -4.450 -8.202) 12.103 11.662 ( -7.708 -4.450 8.202) 12.103 11.756 ( -4.284 -2.473 -2.136) 5.388 11.756 ( -4.284 -2.473 2.136) 5.388 11.892 ( -0.854 -0.493 -2.167) 2.381 11.892 ( -0.854 -0.493 2.167) 2.381 12.022 ( -0.629 -0.363 -1.175) 1.382 12.022 ( -0.629 -0.363 1.175) 1.382 12.141 ( 1.540 0.889 -0.669) 1.900 12.141 ( 1.540 0.889 0.669) 1.900 12.277 ( 2.850 1.645 -0.766) 3.379 12.277 ( 2.850 1.645 0.766) 3.379 12.724 ( 22.219 12.828 -12.888) 28.711 12.724 ( 22.219 12.828 12.888) 28.711 14.655 ( -4.715 -2.722 -1.218) 5.579 14.655 ( -4.715 -2.722 1.218) 5.579 14.709 ( -0.388 -0.224 -1.529) 1.593 14.709 ( -0.388 -0.224 1.529) 1.593 15.283 ( -4.022 -2.322 -1.176) 4.791 15.283 ( -4.022 -2.322 1.176) 4.791 15.343 ( 0.156 0.090 -2.930) 2.936 15.343 ( 0.156 0.090 2.930) 2.936 16.061 ( -3.336 -1.926 -0.467) 3.881 16.061 ( -3.336 -1.926 0.467) 3.881 ======================= Grid point 114 (19/24) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.231 ( 10.528 6.078 -12.514) 17.447 1.231 ( 10.528 6.078 12.514) 17.447 1.345 ( 9.929 5.732 -12.831) 17.207 1.345 ( 9.929 5.732 12.831) 17.207 1.784 ( 1.059 0.611 -3.138) 3.367 1.784 ( 1.059 0.611 3.138) 3.367 1.828 ( -4.145 -2.393 -7.995) 9.319 1.828 ( -4.145 -2.393 7.995) 9.319 2.159 ( 4.289 2.476 -12.979) 13.891 2.159 ( 4.289 2.476 12.979) 13.891 2.166 ( 1.622 0.936 -6.643) 6.902 2.166 ( 1.622 0.936 6.643) 6.902 2.322 ( 2.110 1.218 -4.385) 5.017 2.322 ( 2.110 1.218 4.385) 5.017 2.430 ( -0.940 -0.543 -4.116) 4.257 2.430 ( -0.940 -0.543 4.116) 4.257 2.485 ( 5.281 3.049 -3.616) 7.090 2.485 ( 5.281 3.049 3.616) 7.090 2.641 ( -4.241 -2.448 -1.483) 5.117 2.641 ( -4.241 -2.448 1.483) 5.117 2.643 ( 2.026 1.169 -1.884) 3.004 2.643 ( 2.026 1.169 1.884) 3.004 2.810 ( -1.177 -0.679 -3.029) 3.320 2.810 ( -1.177 -0.679 3.029) 3.320 2.850 ( 2.796 1.614 -2.346) 3.990 2.850 ( 2.796 1.614 2.346) 3.990 2.988 ( 1.230 0.710 -1.197) 1.857 2.988 ( 1.230 0.710 1.197) 1.857 3.118 ( 4.098 2.366 -2.918) 5.559 3.118 ( 4.098 2.366 2.918) 5.559 3.493 ( -1.701 -0.982 -4.940) 5.316 3.493 ( -1.701 -0.982 4.940) 5.316 3.615 ( 2.053 1.185 -5.238) 5.749 3.615 ( 2.053 1.185 5.238) 5.749 3.779 ( -3.257 -1.880 -7.217) 8.138 3.779 ( -3.257 -1.880 7.217) 8.138 3.948 ( -0.539 -0.311 -3.977) 4.026 3.948 ( -0.539 -0.311 3.977) 4.026 4.179 ( 1.688 0.975 -4.948) 5.318 4.179 ( 1.688 0.975 4.948) 5.318 4.266 ( 3.133 1.809 -1.591) 3.952 4.266 ( 3.133 1.809 1.591) 3.952 4.406 ( 2.126 1.228 -3.523) 4.294 4.406 ( 2.126 1.228 3.523) 4.294 4.424 ( 1.463 0.845 -6.614) 6.826 4.424 ( 1.463 0.845 6.614) 6.826 4.581 ( -0.525 -0.303 -1.851) 1.948 4.581 ( -0.525 -0.303 1.851) 1.948 4.701 ( 3.951 2.281 -0.382) 4.578 4.701 ( 3.951 2.281 0.382) 4.578 4.994 ( -1.725 -0.996 -1.348) 2.405 4.994 ( -1.725 -0.996 1.348) 2.405 5.039 ( 1.281 0.740 -2.400) 2.819 5.039 ( 1.281 0.740 2.400) 2.819 5.188 ( -1.733 -1.001 -4.053) 4.520 5.188 ( -1.733 -1.001 4.053) 4.520 5.319 ( 0.603 0.348 -2.914) 2.996 5.319 ( 0.603 0.348 2.914) 2.996 5.427 ( -3.589 -2.072 -6.225) 7.478 5.427 ( -3.589 -2.072 6.225) 7.478 5.505 ( 2.595 1.498 -3.275) 4.439 5.505 ( 2.595 1.498 3.275) 4.439 5.630 ( -0.683 -0.395 -1.508) 1.702 5.630 ( -0.683 -0.395 1.508) 1.702 5.792 ( -0.446 -0.257 -3.443) 3.481 5.792 ( -0.446 -0.257 3.443) 3.481 5.823 ( -1.086 -0.627 -3.578) 3.792 5.823 ( -1.086 -0.627 3.578) 3.792 5.975 ( 1.561 0.901 -3.194) 3.667 5.975 ( 1.561 0.901 3.194) 3.667 6.136 ( 3.939 2.274 -2.364) 5.126 6.136 ( 3.939 2.274 2.364) 5.126 6.364 ( -4.885 -2.821 -2.174) 6.046 6.364 ( -4.885 -2.821 2.174) 6.046 6.473 ( 4.790 2.766 -5.012) 7.465 6.473 ( 4.790 2.766 5.012) 7.465 6.530 ( 8.826 5.096 -3.552) 10.793 6.530 ( 8.826 5.096 3.552) 10.793 6.745 ( -0.735 -0.424 -1.959) 2.135 6.745 ( -0.735 -0.424 1.959) 2.135 6.931 ( 2.451 1.415 -2.672) 3.892 6.931 ( 2.451 1.415 2.672) 3.892 7.148 ( -4.373 -2.525 -2.087) 5.464 7.148 ( -4.373 -2.525 2.087) 5.464 7.179 ( -5.402 -3.119 -2.928) 6.890 7.179 ( -5.402 -3.119 2.928) 6.890 7.315 ( -5.833 -3.368 -3.046) 7.392 7.315 ( -5.833 -3.368 3.046) 7.392 7.409 ( -3.404 -1.965 -1.702) 4.284 7.409 ( -3.404 -1.965 1.702) 4.284 7.588 ( 0.764 0.441 -1.001) 1.334 7.588 ( 0.764 0.441 1.001) 1.334 7.593 ( -2.959 -1.708 -1.207) 3.624 7.593 ( -2.959 -1.708 1.207) 3.624 7.762 ( -0.164 -0.095 -1.801) 1.811 7.762 ( -0.164 -0.095 1.801) 1.811 7.801 ( -3.539 -2.043 -4.376) 5.988 7.801 ( -3.539 -2.043 4.376) 5.988 8.067 ( 1.332 0.769 -6.932) 7.100 8.067 ( 1.332 0.769 6.932) 7.100 8.100 ( -0.960 -0.554 -3.250) 3.433 8.100 ( -0.960 -0.554 3.250) 3.433 8.205 ( -0.278 -0.161 -2.780) 2.799 8.205 ( -0.278 -0.161 2.780) 2.799 8.278 ( 0.825 0.476 -4.485) 4.585 8.278 ( 0.825 0.476 4.485) 4.585 8.464 ( 3.500 2.021 -5.477) 6.806 8.464 ( 3.500 2.021 5.477) 6.806 8.626 ( -0.206 -0.119 -5.315) 5.321 8.626 ( -0.206 -0.119 5.315) 5.321 8.833 ( -1.522 -0.879 -4.242) 4.592 8.833 ( -1.522 -0.879 4.242) 4.592 9.012 ( 5.317 3.070 -1.880) 6.421 9.012 ( 5.317 3.070 1.880) 6.421 9.245 ( -2.708 -1.564 -2.432) 3.961 9.245 ( -2.708 -1.564 2.432) 3.961 9.564 ( 6.336 3.658 -3.129) 7.957 9.564 ( 6.336 3.658 3.129) 7.957 9.779 ( -3.510 -2.026 -3.488) 5.347 9.779 ( -3.510 -2.026 3.488) 5.347 10.214 ( -2.340 -1.351 -0.745) 2.803 10.214 ( -2.340 -1.351 0.745) 2.803 10.325 ( 0.304 0.175 -1.523) 1.563 10.325 ( 0.304 0.175 1.523) 1.563 10.456 ( -0.860 -0.496 -1.749) 2.012 10.456 ( -0.860 -0.496 1.749) 2.012 10.509 ( -2.950 -1.703 -1.359) 3.667 10.509 ( -2.950 -1.703 1.359) 3.667 10.580 ( -2.009 -1.160 -1.067) 2.553 10.580 ( -2.009 -1.160 1.067) 2.553 10.686 ( 1.106 0.639 -2.344) 2.670 10.686 ( 1.106 0.639 2.344) 2.670 10.828 ( 3.344 1.931 -1.307) 4.077 10.828 ( 3.344 1.931 1.307) 4.077 10.921 ( -4.830 -2.789 -2.770) 6.227 10.921 ( -4.830 -2.789 2.770) 6.227 11.004 ( -0.123 -0.071 -1.495) 1.501 11.004 ( -0.123 -0.071 1.495) 1.501 11.150 ( -1.201 -0.694 -3.190) 3.478 11.150 ( -1.201 -0.694 3.190) 3.478 11.290 ( 0.998 0.576 -1.807) 2.143 11.290 ( 0.998 0.576 1.807) 2.143 11.462 ( 2.599 1.500 -5.317) 6.106 11.462 ( 2.599 1.500 5.317) 6.106 11.583 ( -0.965 -0.557 -6.026) 6.128 11.583 ( -0.965 -0.557 6.026) 6.128 11.658 ( -3.380 -1.952 -1.307) 4.116 11.658 ( -3.380 -1.952 1.307) 4.116 11.866 ( -1.297 -0.749 -2.480) 2.897 11.866 ( -1.297 -0.749 2.480) 2.897 12.014 ( -0.194 -0.112 -1.047) 1.071 12.014 ( -0.194 -0.112 1.047) 1.071 12.167 ( 0.728 0.420 -0.698) 1.093 12.167 ( 0.728 0.420 0.698) 1.093 12.354 ( 3.148 1.817 -0.832) 3.729 12.354 ( 3.148 1.817 0.832) 3.729 13.135 ( 12.675 7.318 -12.222) 19.068 13.135 ( 12.675 7.318 12.222) 19.068 14.517 ( -6.220 -3.591 -1.084) 7.263 14.517 ( -6.220 -3.591 1.084) 7.263 14.698 ( -0.528 -0.305 -1.350) 1.481 14.698 ( -0.528 -0.305 1.350) 1.481 15.192 ( -3.244 -1.873 -3.021) 4.812 15.192 ( -3.244 -1.873 3.021) 4.812 15.347 ( 0.198 0.115 -2.122) 2.134 15.347 ( 0.198 0.115 2.122) 2.134 15.981 ( -3.053 -1.763 -1.120) 3.699 15.981 ( -3.053 -1.763 1.120) 3.699 ======================= Grid point 116 (20/24) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.460 ( 8.041 4.643 -8.313) 12.463 1.460 ( 8.041 4.643 8.313) 12.463 1.508 ( 3.335 1.925 -4.012) 5.561 1.508 ( 3.335 1.925 4.012) 5.561 1.703 ( -5.749 -3.319 -6.454) 9.259 1.703 ( -5.749 -3.319 6.454) 9.259 1.861 ( 5.597 3.232 -11.160) 12.897 1.861 ( 5.597 3.232 11.160) 12.897 2.077 ( -7.161 -4.134 -7.415) 11.107 2.077 ( -7.161 -4.134 7.415) 11.107 2.227 ( 3.128 1.806 -4.458) 5.738 2.227 ( 3.128 1.806 4.458) 5.738 2.368 ( -3.773 -2.179 -3.183) 5.396 2.368 ( -3.773 -2.179 3.183) 5.396 2.375 ( 1.563 0.903 -2.718) 3.263 2.375 ( 1.563 0.903 2.718) 3.263 2.588 ( 1.895 1.094 -2.181) 3.089 2.588 ( 1.895 1.094 2.181) 3.089 2.588 ( -0.373 -0.215 -2.802) 2.835 2.588 ( -0.373 -0.215 2.802) 2.835 2.695 ( 1.167 0.674 -2.750) 3.063 2.695 ( 1.167 0.674 2.750) 3.063 2.762 ( -1.751 -1.011 -1.758) 2.679 2.762 ( -1.751 -1.011 1.758) 2.679 2.988 ( 6.890 3.978 -6.565) 10.315 2.988 ( 6.890 3.978 6.565) 10.315 3.062 ( 3.244 1.873 -1.302) 3.966 3.062 ( 3.244 1.873 1.302) 3.966 3.186 ( 0.765 0.442 -4.935) 5.013 3.186 ( 0.765 0.442 4.935) 5.013 3.425 ( -2.998 -1.731 -2.192) 4.097 3.425 ( -2.998 -1.731 2.192) 4.097 3.625 ( -0.636 -0.367 -5.303) 5.353 3.625 ( -0.636 -0.367 5.303) 5.353 3.737 ( -0.535 -0.309 -6.921) 6.949 3.737 ( -0.535 -0.309 6.921) 6.949 3.934 ( -0.399 -0.230 -5.391) 5.411 3.934 ( -0.399 -0.230 5.391) 5.411 4.249 ( 3.379 1.951 -1.508) 4.183 4.249 ( 3.379 1.951 1.508) 4.183 4.298 ( 0.276 0.159 -3.954) 3.967 4.298 ( 0.276 0.159 3.954) 3.967 4.430 ( -0.999 -0.577 -5.683) 5.798 4.430 ( -0.999 -0.577 5.683) 5.798 4.457 ( 1.407 0.812 -1.083) 1.952 4.457 ( 1.407 0.812 1.083) 1.952 4.567 ( -0.391 -0.226 -1.219) 1.300 4.567 ( -0.391 -0.226 1.219) 1.300 4.774 ( 1.688 0.975 -0.281) 1.970 4.774 ( 1.688 0.975 0.281) 1.970 4.941 ( -1.819 -1.050 -1.207) 2.422 4.941 ( -1.819 -1.050 1.207) 2.422 5.095 ( 2.867 1.655 -2.843) 4.364 5.095 ( 2.867 1.655 2.843) 4.364 5.141 ( -1.341 -0.774 -3.144) 3.504 5.141 ( -1.341 -0.774 3.144) 3.504 5.339 ( -3.256 -1.880 -2.700) 4.628 5.339 ( -3.256 -1.880 2.700) 4.628 5.343 ( 0.756 0.436 -0.978) 1.311 5.343 ( 0.756 0.436 0.978) 1.311 5.546 ( 0.453 0.261 -1.683) 1.763 5.546 ( 0.453 0.261 1.683) 1.763 5.686 ( 3.260 1.882 -1.281) 3.976 5.686 ( 3.260 1.882 1.281) 3.976 5.779 ( -1.601 -0.924 -4.371) 4.746 5.779 ( -1.601 -0.924 4.371) 4.746 5.797 ( 1.641 0.947 -5.018) 5.364 5.797 ( 1.641 0.947 5.018) 5.364 5.977 ( -0.978 -0.564 -1.808) 2.131 5.977 ( -0.978 -0.564 1.808) 2.131 6.202 ( -5.906 -3.410 -3.118) 7.499 6.202 ( -5.906 -3.410 3.118) 7.499 6.247 ( 3.797 2.192 -2.212) 4.910 6.247 ( 3.797 2.192 2.212) 4.910 6.638 ( 6.105 3.525 -4.349) 8.283 6.638 ( 6.105 3.525 4.349) 8.283 6.658 ( 0.687 0.397 -2.161) 2.302 6.658 ( 0.687 0.397 2.161) 2.302 6.776 ( 3.789 2.188 -3.272) 5.464 6.776 ( 3.789 2.188 3.272) 5.464 6.940 ( -1.074 -0.620 -2.342) 2.651 6.940 ( -1.074 -0.620 2.342) 2.651 7.049 ( -3.562 -2.056 -1.804) 4.491 7.049 ( -3.562 -2.056 1.804) 4.491 7.052 ( -4.215 -2.433 -2.332) 5.396 7.052 ( -4.215 -2.433 2.332) 5.396 7.236 ( -0.955 -0.551 -3.143) 3.331 7.236 ( -0.955 -0.551 3.143) 3.331 7.344 ( -1.697 -0.980 -3.148) 3.708 7.344 ( -1.697 -0.980 3.148) 3.708 7.545 ( -0.756 -0.436 -1.395) 1.646 7.545 ( -0.756 -0.436 1.395) 1.646 7.603 ( 0.380 0.220 -1.313) 1.384 7.603 ( 0.380 0.220 1.313) 1.384 7.734 ( -1.969 -1.137 -6.435) 6.825 7.734 ( -1.969 -1.137 6.435) 6.825 7.764 ( 0.160 0.092 -0.617) 0.644 7.764 ( 0.160 0.092 0.617) 0.644 8.067 ( -1.149 -0.663 -2.408) 2.749 8.067 ( -1.149 -0.663 2.408) 2.749 8.079 ( 0.012 0.007 -6.121) 6.121 8.079 ( 0.012 0.007 6.121) 6.121 8.213 ( 0.638 0.369 -4.030) 4.097 8.213 ( 0.638 0.369 4.030) 4.097 8.299 ( 0.627 0.362 -2.915) 3.003 8.299 ( 0.627 0.362 2.915) 3.003 8.531 ( 1.390 0.802 -4.084) 4.388 8.531 ( 1.390 0.802 4.084) 4.388 8.619 ( 0.080 0.046 -3.200) 3.201 8.619 ( 0.080 0.046 3.200) 3.201 8.805 ( -0.684 -0.395 -5.856) 5.909 8.805 ( -0.684 -0.395 5.856) 5.909 9.074 ( 0.138 0.079 -3.052) 3.056 9.074 ( 0.138 0.079 3.052) 3.056 9.242 ( 1.652 0.954 -1.655) 2.525 9.242 ( 1.652 0.954 1.655) 2.525 9.613 ( -1.016 -0.587 -6.054) 6.166 9.613 ( -1.016 -0.587 6.054) 6.166 9.755 ( 0.954 0.551 -1.477) 1.842 9.755 ( 0.954 0.551 1.477) 1.842 10.172 ( -1.011 -0.584 -0.744) 1.385 10.172 ( -1.011 -0.584 0.744) 1.385 10.332 ( 0.446 0.258 -1.294) 1.393 10.332 ( 0.446 0.258 1.294) 1.393 10.430 ( -2.559 -1.477 -0.986) 3.115 10.430 ( -2.559 -1.477 0.986) 3.115 10.445 ( -0.164 -0.095 -0.681) 0.707 10.445 ( -0.164 -0.095 0.681) 0.707 10.562 ( -0.146 -0.084 -0.639) 0.661 10.562 ( -0.146 -0.084 0.639) 0.661 10.712 ( 0.781 0.451 -2.048) 2.238 10.712 ( 0.781 0.451 2.048) 2.238 10.839 ( -1.904 -1.099 -1.028) 2.427 10.839 ( -1.904 -1.099 1.028) 2.427 10.870 ( 0.576 0.332 -1.152) 1.330 10.870 ( 0.576 0.332 1.152) 1.330 11.020 ( 0.810 0.468 -0.889) 1.291 11.020 ( 0.810 0.468 0.889) 1.291 11.128 ( -0.439 -0.253 -3.903) 3.936 11.128 ( -0.439 -0.253 3.903) 3.936 11.316 ( 0.739 0.427 -3.330) 3.438 11.316 ( 0.739 0.427 3.330) 3.438 11.493 ( 0.191 0.110 -4.182) 4.188 11.493 ( 0.191 0.110 4.182) 4.188 11.573 ( -0.176 -0.102 -2.292) 2.301 11.573 ( -0.176 -0.102 2.292) 2.301 11.616 ( -0.392 -0.226 -0.737) 0.865 11.616 ( -0.392 -0.226 0.737) 0.865 11.839 ( -0.753 -0.435 -1.164) 1.453 11.839 ( -0.753 -0.435 1.164) 1.453 12.012 ( -0.029 -0.017 -1.350) 1.351 12.012 ( -0.029 -0.017 1.350) 1.351 12.178 ( 0.236 0.136 -1.027) 1.062 12.178 ( 0.236 0.136 1.027) 1.062 12.408 ( 1.229 0.710 -1.581) 2.125 12.408 ( 1.229 0.710 1.581) 2.125 13.334 ( 4.304 2.485 -4.806) 6.914 13.334 ( 4.304 2.485 4.806) 6.914 14.399 ( -2.996 -1.730 -1.482) 3.763 14.399 ( -2.996 -1.730 1.482) 3.763 14.688 ( -0.251 -0.145 -1.127) 1.164 14.688 ( -0.251 -0.145 1.127) 1.164 15.140 ( -1.109 -0.640 -1.551) 2.012 15.140 ( -1.109 -0.640 1.551) 2.012 15.351 ( 0.090 0.052 -0.859) 0.865 15.351 ( 0.090 0.052 0.859) 0.865 15.928 ( -1.223 -0.706 -1.647) 2.170 15.928 ( -1.223 -0.706 1.647) 2.170 ======================= Grid point 126 (21/24) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.169 ( 6.078 10.528 -9.783) 15.604 1.169 ( 6.078 10.528 9.783) 15.604 1.282 ( 6.759 11.707 -10.559) 17.153 1.282 ( 6.759 11.707 10.559) 17.153 1.763 ( -0.736 -1.275 -2.476) 2.880 1.763 ( -0.736 -1.275 2.476) 2.880 1.871 ( -0.568 -0.983 -7.471) 7.557 1.871 ( -0.568 -0.983 7.471) 7.557 2.082 ( 2.703 4.681 -17.548) 18.362 2.082 ( 2.703 4.681 17.548) 18.362 2.200 ( 2.863 4.959 -6.565) 8.712 2.200 ( 2.863 4.959 6.565) 8.712 2.311 ( 3.313 5.739 -0.448) 6.642 2.311 ( 3.313 5.739 0.448) 6.642 2.422 ( -0.580 -1.004 -0.425) 1.235 2.422 ( -0.580 -1.004 0.425) 1.235 2.461 ( 0.731 1.266 -1.789) 2.310 2.461 ( 0.731 1.266 1.789) 2.310 2.598 ( -1.290 -2.234 -0.812) 2.704 2.598 ( -1.290 -2.234 0.812) 2.704 2.716 ( -1.377 -2.386 -2.397) 3.652 2.716 ( -1.377 -2.386 2.397) 3.652 2.787 ( 1.252 2.169 -1.736) 3.047 2.787 ( 1.252 2.169 1.736) 3.047 2.839 ( 0.099 0.171 -0.391) 0.438 2.839 ( 0.099 0.171 0.391) 0.438 2.992 ( -0.938 -1.625 -2.502) 3.127 2.992 ( -0.938 -1.625 2.502) 3.127 3.085 ( 2.289 3.965 -0.162) 4.581 3.085 ( 2.289 3.965 0.162) 4.581 3.517 ( 0.045 0.078 -1.472) 1.475 3.517 ( 0.045 0.078 1.472) 1.475 3.589 ( 1.392 2.410 -4.085) 4.943 3.589 ( 1.392 2.410 4.085) 4.943 3.819 ( -1.289 -2.232 -4.337) 5.045 3.819 ( -1.289 -2.232 4.337) 5.045 3.934 ( -0.987 -1.710 -1.767) 2.649 3.934 ( -0.987 -1.710 1.767) 2.649 4.165 ( 0.293 0.507 -6.497) 6.523 4.165 ( 0.293 0.507 6.497) 6.523 4.250 ( 2.758 4.777 -1.220) 5.649 4.250 ( 2.758 4.777 1.220) 5.649 4.381 ( 0.273 0.473 -2.250) 2.315 4.381 ( 0.273 0.473 2.250) 2.315 4.422 ( 1.344 2.327 -3.712) 4.582 4.422 ( 1.344 2.327 3.712) 4.582 4.594 ( 0.284 0.491 -0.927) 1.086 4.594 ( 0.284 0.491 0.927) 1.086 4.665 ( 1.668 2.890 -0.523) 3.377 4.665 ( 1.668 2.890 0.523) 3.377 4.996 ( -0.985 -1.706 -0.833) 2.139 4.996 ( -0.985 -1.706 0.833) 2.139 5.036 ( 0.570 0.988 -1.200) 1.655 5.036 ( 0.570 0.988 1.200) 1.655 5.207 ( 0.431 0.747 -3.942) 4.036 5.207 ( 0.431 0.747 3.942) 4.036 5.319 ( -0.435 -0.753 -3.412) 3.521 5.319 ( -0.435 -0.753 3.412) 3.521 5.443 ( -0.706 -1.223 -1.124) 1.805 5.443 ( -0.706 -1.223 1.124) 1.805 5.491 ( -0.081 -0.139 -0.749) 0.766 5.491 ( -0.081 -0.139 0.749) 0.766 5.638 ( -1.671 -2.895 -0.930) 3.470 5.638 ( -1.671 -2.895 0.930) 3.470 5.775 ( -1.180 -2.044 -1.146) 2.623 5.775 ( -1.180 -2.044 1.146) 2.623 5.849 ( 1.220 2.114 -1.481) 2.855 5.849 ( 1.220 2.114 1.481) 2.855 5.961 ( 1.966 3.406 -2.514) 4.667 5.961 ( 1.966 3.406 2.514) 4.667 6.128 ( 1.729 2.995 -1.428) 3.741 6.128 ( 1.729 2.995 1.428) 3.741 6.362 ( 1.401 2.426 -0.674) 2.881 6.362 ( 1.401 2.426 0.674) 2.881 6.426 ( -1.969 -3.411 -2.883) 4.881 6.426 ( -1.969 -3.411 2.883) 4.881 6.512 ( 4.867 8.430 -0.857) 9.772 6.512 ( 4.867 8.430 0.857) 9.772 6.753 ( -0.352 -0.610 -1.265) 1.448 6.753 ( -0.352 -0.610 1.265) 1.448 6.912 ( 2.095 3.628 -3.741) 5.616 6.912 ( 2.095 3.628 3.741) 5.616 7.160 ( -3.354 -5.810 -0.277) 6.714 7.160 ( -3.354 -5.810 0.277) 6.714 7.229 ( -2.000 -3.463 -0.741) 4.067 7.229 ( -2.000 -3.463 0.741) 4.067 7.346 ( -3.968 -6.873 -0.455) 7.949 7.346 ( -3.968 -6.873 0.455) 7.949 7.441 ( -1.780 -3.082 -0.422) 3.584 7.441 ( -1.780 -3.082 0.422) 3.584 7.576 ( -0.211 -0.366 -0.369) 0.561 7.576 ( -0.211 -0.366 0.369) 0.561 7.626 ( -0.705 -1.222 -0.982) 1.719 7.626 ( -0.705 -1.222 0.982) 1.719 7.751 ( -0.962 -1.666 -1.360) 2.355 7.751 ( -0.962 -1.666 1.360) 2.355 7.853 ( -1.253 -2.169 -0.291) 2.522 7.853 ( -1.253 -2.169 0.291) 2.522 8.018 ( -0.514 -0.890 -1.296) 1.654 8.018 ( -0.514 -0.890 1.296) 1.654 8.081 ( -1.288 -2.230 -4.092) 4.835 8.081 ( -1.288 -2.230 4.092) 4.835 8.205 ( -0.097 -0.167 -0.396) 0.441 8.205 ( -0.097 -0.167 0.396) 0.441 8.317 ( 2.383 4.128 -4.210) 6.360 8.317 ( 2.383 4.128 4.210) 6.360 8.431 ( 0.893 1.546 -5.069) 5.374 8.431 ( 0.893 1.546 5.069) 5.374 8.630 ( -0.012 -0.021 -5.400) 5.400 8.630 ( -0.012 -0.021 5.400) 5.400 8.843 ( 0.264 0.458 -3.607) 3.645 8.843 ( 0.264 0.458 3.607) 3.645 8.980 ( 2.761 4.782 -0.324) 5.532 8.980 ( 2.761 4.782 0.324) 5.532 9.268 ( -1.943 -3.365 -2.846) 4.816 9.268 ( -1.943 -3.365 2.846) 4.816 9.510 ( 4.312 7.468 -2.042) 8.862 9.510 ( 4.312 7.468 2.042) 8.862 9.802 ( -2.426 -4.202 -3.853) 6.196 9.802 ( -2.426 -4.202 3.853) 6.196 10.233 ( -1.183 -2.050 -0.682) 2.463 10.233 ( -1.183 -2.050 0.682) 2.463 10.323 ( 0.362 0.627 -0.608) 0.945 10.323 ( 0.362 0.627 0.608) 0.945 10.457 ( -0.998 -1.729 -1.287) 2.375 10.457 ( -0.998 -1.729 1.287) 2.375 10.533 ( -0.656 -1.136 -0.287) 1.343 10.533 ( -0.656 -1.136 0.287) 1.343 10.600 ( -1.810 -3.134 -0.367) 3.638 10.600 ( -1.810 -3.134 0.367) 3.638 10.665 ( 0.042 0.073 -2.504) 2.505 10.665 ( 0.042 0.073 2.504) 2.505 10.810 ( 2.510 4.347 -1.347) 5.197 10.810 ( 2.510 4.347 1.347) 5.197 10.926 ( -3.027 -5.243 -2.045) 6.391 10.926 ( -3.027 -5.243 2.045) 6.391 11.054 ( 0.355 0.614 -0.765) 1.043 11.054 ( 0.355 0.614 0.765) 1.043 11.135 ( -1.451 -2.513 -1.661) 3.344 11.135 ( -1.451 -2.513 1.661) 3.344 11.280 ( -0.060 -0.105 -0.803) 0.812 11.280 ( -0.060 -0.105 0.803) 0.812 11.452 ( 2.154 3.731 -5.087) 6.666 11.452 ( 2.154 3.731 5.087) 6.666 11.580 ( -1.360 -2.355 -5.995) 6.583 11.580 ( -1.360 -2.355 5.995) 6.583 11.730 ( -1.353 -2.344 -0.101) 2.708 11.730 ( -1.353 -2.344 0.101) 2.708 11.805 ( -1.822 -3.155 -0.842) 3.739 11.805 ( -1.822 -3.155 0.842) 3.739 12.066 ( 0.853 1.478 -0.744) 1.862 12.066 ( 0.853 1.478 0.744) 1.862 12.159 ( 0.482 0.835 -0.355) 1.027 12.159 ( 0.482 0.835 0.355) 1.027 12.313 ( 1.253 2.170 -0.157) 2.511 12.313 ( 1.253 2.170 0.157) 2.511 13.055 ( 9.199 15.932 -13.469) 22.801 13.055 ( 9.199 15.932 13.469) 22.801 14.533 ( -4.766 -8.256 -0.512) 9.547 14.533 ( -4.766 -8.256 0.512) 9.547 14.723 ( 0.739 1.281 -1.086) 1.835 14.723 ( 0.739 1.281 1.086) 1.835 15.221 ( -1.850 -3.205 -1.946) 4.181 15.221 ( -1.850 -3.205 1.946) 4.181 15.337 ( -0.323 -0.560 -2.140) 2.235 15.337 ( -0.323 -0.560 2.140) 2.235 16.001 ( -1.946 -3.370 -0.663) 3.947 16.001 ( -1.946 -3.370 0.663) 3.947 ======================= Grid point 128 (22/24) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 6.567 6.940 -3.356) 10.127 1.379 ( 6.567 6.940 3.356) 10.127 1.495 ( 4.297 7.648 -2.156) 9.034 1.495 ( 4.297 7.648 2.156) 9.034 1.733 ( -0.541 -1.822 -6.045) 6.336 1.733 ( -0.541 -1.822 6.045) 6.336 1.868 ( -0.368 4.229 -6.665) 7.902 1.868 ( -0.368 4.229 6.665) 7.902 2.131 ( 1.114 -1.332 -6.432) 6.662 2.131 ( 1.114 -1.332 6.432) 6.662 2.208 ( -3.897 -0.834 -5.537) 6.822 2.208 ( -3.897 -0.834 5.537) 6.822 2.362 ( -0.770 0.043 -2.501) 2.617 2.362 ( -0.770 0.043 2.501) 2.617 2.422 ( -0.725 -0.099 -1.604) 1.763 2.422 ( -0.725 -0.099 1.604) 1.763 2.510 ( 2.483 -1.564 -1.866) 3.478 2.510 ( 2.483 -1.564 1.866) 3.478 2.593 ( 2.336 1.266 -2.262) 3.489 2.593 ( 2.336 1.266 2.262) 3.489 2.700 ( 0.001 2.267 -1.088) 2.514 2.700 ( 0.001 2.267 1.088) 2.514 2.801 ( -2.966 -0.278 -2.280) 3.751 2.801 ( -2.966 -0.278 2.280) 3.751 2.885 ( 5.856 0.776 -4.203) 7.249 2.885 ( 5.856 0.776 4.203) 7.249 3.007 ( 3.675 2.443 -2.410) 5.028 3.007 ( 3.675 2.443 2.410) 5.028 3.191 ( 2.564 4.537 -3.651) 6.363 3.191 ( 2.564 4.537 3.651) 6.363 3.481 ( -3.153 -0.720 -1.230) 3.460 3.481 ( -3.153 -0.720 1.230) 3.460 3.617 ( 0.296 -0.657 -7.098) 7.135 3.617 ( 0.296 -0.657 7.098) 7.135 3.797 ( -2.737 3.326 -5.610) 7.073 3.797 ( -2.737 3.326 5.610) 7.073 3.909 ( 1.514 -2.247 -5.364) 6.009 3.909 ( 1.514 -2.247 5.364) 6.009 4.197 ( 2.858 0.659 -2.111) 3.613 4.197 ( 2.858 0.659 2.111) 3.613 4.307 ( 0.026 1.168 -2.142) 2.440 4.307 ( 0.026 1.168 2.142) 2.440 4.399 ( 1.563 -0.978 -3.435) 3.898 4.399 ( 1.563 -0.978 3.435) 3.898 4.452 ( 0.193 0.459 -2.848) 2.891 4.452 ( 0.193 0.459 2.848) 2.891 4.597 ( -1.108 1.645 -0.855) 2.160 4.597 ( -1.108 1.645 0.855) 2.160 4.731 ( 3.062 0.650 -0.463) 3.164 4.731 ( 3.062 0.650 0.463) 3.164 4.941 ( -1.581 -3.569 -0.823) 3.990 4.941 ( -1.581 -3.569 0.823) 3.990 5.070 ( 1.203 1.221 -2.050) 2.672 5.070 ( 1.203 1.221 2.050) 2.672 5.182 ( -1.599 0.584 -1.800) 2.478 5.182 ( -1.599 0.584 1.800) 2.478 5.342 ( 0.733 2.293 -0.750) 2.521 5.342 ( 0.733 2.293 0.750) 2.521 5.427 ( -3.536 3.080 -4.111) 6.236 5.427 ( -3.536 3.080 4.111) 6.236 5.520 ( 1.917 -0.419 -2.369) 3.076 5.520 ( 1.917 -0.419 2.369) 3.076 5.610 ( 3.273 -0.826 -1.964) 3.905 5.610 ( 3.273 -0.826 1.964) 3.905 5.718 ( -0.521 -4.590 -2.918) 5.464 5.718 ( -0.521 -4.590 2.918) 5.464 5.855 ( -0.287 -0.237 -1.850) 1.887 5.855 ( -0.287 -0.237 1.850) 1.887 6.032 ( -2.465 5.174 -1.264) 5.869 6.032 ( -2.465 5.174 1.264) 5.869 6.181 ( 1.602 -0.769 -2.425) 3.006 6.181 ( 1.602 -0.769 2.425) 3.006 6.289 ( -2.678 -1.085 -1.824) 3.417 6.289 ( -2.678 -1.085 1.824) 3.417 6.505 ( 7.741 2.402 -3.080) 8.671 6.505 ( 7.741 2.402 3.080) 8.671 6.675 ( 1.070 3.505 -1.190) 3.853 6.675 ( 1.070 3.505 1.190) 3.853 6.759 ( 1.978 3.032 -1.394) 3.879 6.759 ( 1.978 3.032 1.394) 3.879 6.949 ( -0.437 -0.318 -0.903) 1.052 6.949 ( -0.437 -0.318 0.903) 1.052 7.060 ( -2.285 -3.023 -2.702) 4.655 7.060 ( -2.285 -3.023 2.702) 4.655 7.137 ( -4.447 -2.389 -1.175) 5.183 7.137 ( -4.447 -2.389 1.175) 5.183 7.225 ( -1.667 -4.408 -2.957) 5.564 7.225 ( -1.667 -4.408 2.957) 5.564 7.380 ( -2.360 -0.624 -1.520) 2.876 7.380 ( -2.360 -0.624 1.520) 2.876 7.550 ( -0.530 -1.926 -0.459) 2.050 7.550 ( -0.530 -1.926 0.459) 2.050 7.618 ( -1.072 1.524 -0.383) 1.902 7.618 ( -1.072 1.524 0.383) 1.902 7.722 ( -0.182 -1.804 -2.071) 2.752 7.722 ( -0.182 -1.804 2.071) 2.752 7.813 ( -2.793 1.126 -2.553) 3.948 7.813 ( -2.793 1.126 2.553) 3.948 7.989 ( 1.443 -5.961 -3.085) 6.865 7.989 ( 1.443 -5.961 3.085) 6.865 8.057 ( 1.973 -2.635 -2.955) 4.424 8.057 ( 1.973 -2.635 2.955) 4.424 8.217 ( -0.231 1.634 -0.936) 1.897 8.217 ( -0.231 1.634 0.936) 1.897 8.345 ( -3.238 3.324 -4.785) 6.666 8.345 ( -3.238 3.324 4.785) 6.666 8.491 ( 5.399 -2.304 -4.643) 7.484 8.491 ( 5.399 -2.304 4.643) 7.484 8.620 ( -1.546 2.872 -4.765) 5.775 8.620 ( -1.546 2.872 4.765) 5.775 8.861 ( -1.204 3.069 -3.521) 4.824 8.861 ( -1.204 3.069 3.521) 4.824 9.063 ( 2.003 1.195 -1.956) 3.044 9.063 ( 2.003 1.195 1.956) 3.044 9.222 ( 0.040 -0.416 -1.330) 1.394 9.222 ( 0.040 -0.416 1.330) 1.394 9.609 ( 1.233 0.460 -6.408) 6.542 9.609 ( 1.233 0.460 6.408) 6.542 9.731 ( -0.392 -2.432 -1.907) 3.115 9.731 ( -0.392 -2.432 1.907) 3.115 10.197 ( -1.353 -0.142 -0.599) 1.486 10.197 ( -1.353 -0.142 0.599) 1.486 10.331 ( 0.102 0.422 -1.070) 1.154 10.331 ( 0.102 0.422 1.070) 1.154 10.429 ( -0.503 -1.659 -0.315) 1.762 10.429 ( -0.503 -1.659 0.315) 1.762 10.485 ( -2.731 -0.982 -0.703) 2.986 10.485 ( -2.731 -0.982 0.703) 2.986 10.559 ( -0.324 -0.801 -0.683) 1.102 10.559 ( -0.324 -0.801 0.683) 1.102 10.678 ( 1.545 -1.014 -2.455) 3.073 10.678 ( 1.545 -1.014 2.455) 3.073 10.810 ( -0.924 -4.263 -1.109) 4.501 10.810 ( -0.924 -4.263 1.109) 4.501 10.907 ( 0.373 3.168 -0.370) 3.212 10.907 ( 0.373 3.168 0.370) 3.212 11.048 ( -2.048 2.156 -0.963) 3.126 11.048 ( -2.048 2.156 0.963) 3.126 11.117 ( 1.419 -1.319 -2.423) 3.102 11.117 ( 1.419 -1.319 2.423) 3.102 11.290 ( 0.990 -0.285 -3.813) 3.950 11.290 ( 0.990 -0.285 3.813) 3.950 11.510 ( 0.214 1.771 -4.736) 5.060 11.510 ( 0.214 1.771 4.736) 5.060 11.557 ( 0.508 -0.791 -3.132) 3.270 11.557 ( 0.508 -0.791 3.132) 3.270 11.661 ( -3.538 0.844 -1.336) 3.875 11.661 ( -3.538 0.844 1.336) 3.875 11.793 ( 2.358 -3.386 -1.443) 4.372 11.793 ( 2.358 -3.386 1.443) 4.372 12.068 ( -2.529 3.071 -0.565) 4.018 12.068 ( -2.529 3.071 0.565) 4.018 12.171 ( 0.549 -0.154 -0.703) 0.905 12.171 ( 0.549 -0.154 0.703) 0.905 12.361 ( 2.764 -0.663 -0.982) 3.007 12.361 ( 2.764 -0.663 0.982) 3.007 13.319 ( 5.327 9.763 -8.184) 13.809 13.319 ( 5.327 9.763 8.184) 13.809 14.362 ( -2.842 -9.900 -2.273) 10.548 14.362 ( -2.842 -9.900 2.273) 10.548 14.749 ( -1.123 4.064 -0.953) 4.323 14.749 ( -1.123 4.064 0.953) 4.323 15.166 ( -1.989 -0.479 -2.165) 2.979 15.166 ( -1.989 -0.479 2.165) 2.979 15.325 ( 0.699 -2.182 -1.313) 2.640 15.325 ( 0.699 -2.182 1.313) 2.640 15.940 ( -1.531 -2.009 -0.996) 2.715 15.940 ( -1.531 -2.009 0.996) 2.715 ======================= Grid point 130 (23/24) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.497 ( 0.161 -0.279 -0.580) 0.663 1.497 ( 0.161 -0.279 0.580) 0.663 1.554 ( -0.140 0.242 -1.615) 1.639 1.554 ( -0.140 0.242 1.615) 1.639 1.713 ( -3.174 5.497 -1.308) 6.481 1.713 ( -3.174 5.497 1.308) 6.481 1.948 ( -1.616 2.799 -9.888) 10.403 1.948 ( -1.616 2.799 9.888) 10.403 2.048 ( -1.785 3.092 -0.527) 3.610 2.048 ( -1.785 3.092 0.527) 3.610 2.197 ( 2.546 -4.410 -2.501) 5.674 2.197 ( 2.546 -4.410 2.501) 5.674 2.335 ( 0.080 -0.139 -0.869) 0.884 2.335 ( 0.080 -0.139 0.869) 0.884 2.412 ( 0.254 -0.440 -0.797) 0.945 2.412 ( 0.254 -0.440 0.797) 0.945 2.518 ( 1.042 -1.805 -0.878) 2.261 2.518 ( 1.042 -1.805 0.878) 2.261 2.641 ( -0.886 1.534 -0.190) 1.782 2.641 ( -0.886 1.534 0.190) 1.782 2.717 ( -0.776 1.344 -2.452) 2.902 2.717 ( -0.776 1.344 2.452) 2.902 2.750 ( 0.076 -0.132 -0.518) 0.540 2.750 ( 0.076 -0.132 0.518) 0.540 2.951 ( 3.560 -6.167 -1.267) 7.232 2.951 ( 3.560 -6.167 1.267) 7.232 3.104 ( -1.148 1.989 -5.105) 5.597 3.104 ( -1.148 1.989 5.105) 5.597 3.222 ( -1.053 1.824 -3.670) 4.231 3.222 ( -1.053 1.824 3.670) 4.231 3.443 ( -1.603 2.777 -0.867) 3.321 3.443 ( -1.603 2.777 0.867) 3.321 3.607 ( 0.390 -0.676 -6.730) 6.775 3.607 ( 0.390 -0.676 6.730) 6.775 3.781 ( -1.616 2.799 -6.615) 7.363 3.781 ( -1.616 2.799 6.615) 7.363 3.923 ( -0.368 0.637 -5.941) 5.986 3.923 ( -0.368 0.637 5.941) 5.986 4.258 ( 0.783 -1.356 -1.565) 2.213 4.258 ( 0.783 -1.356 1.565) 2.213 4.293 ( 0.819 -1.419 -4.134) 4.446 4.293 ( 0.819 -1.419 4.134) 4.446 4.395 ( 1.152 -1.995 -3.750) 4.401 4.395 ( 1.152 -1.995 3.750) 4.401 4.455 ( 0.021 -0.036 -0.352) 0.354 4.455 ( 0.021 -0.036 0.352) 0.354 4.595 ( -1.151 1.993 -0.481) 2.351 4.595 ( -1.151 1.993 0.481) 2.351 4.764 ( 0.832 -1.442 -0.121) 1.669 4.764 ( 0.832 -1.442 0.121) 1.669 4.902 ( 1.117 -1.935 -1.104) 2.492 4.902 ( 1.117 -1.935 1.104) 2.492 5.079 ( 1.041 -1.803 -2.013) 2.896 5.079 ( 1.041 -1.803 2.013) 2.896 5.192 ( -1.744 3.021 -0.765) 3.571 5.192 ( -1.744 3.021 0.765) 3.571 5.366 ( -0.979 1.696 -0.327) 1.986 5.366 ( -0.979 1.696 0.327) 1.986 5.392 ( -3.934 6.814 -2.555) 8.273 5.392 ( -3.934 6.814 2.555) 8.273 5.528 ( 0.875 -1.515 -2.800) 3.302 5.528 ( 0.875 -1.515 2.800) 3.302 5.647 ( 2.171 -3.761 -2.692) 5.109 5.647 ( 2.171 -3.761 2.692) 5.109 5.713 ( 1.142 -1.978 -4.430) 4.984 5.713 ( 1.142 -1.978 4.430) 4.984 5.886 ( 1.102 -1.908 -4.984) 5.450 5.886 ( 1.102 -1.908 4.984) 5.450 5.962 ( -0.628 1.088 -3.260) 3.494 5.962 ( -0.628 1.088 3.260) 3.494 6.158 ( -1.661 2.877 -0.528) 3.364 6.158 ( -1.661 2.877 0.528) 3.364 6.324 ( -1.797 3.113 -0.957) 3.720 6.324 ( -1.797 3.113 0.957) 3.720 6.607 ( 2.200 -3.811 -0.908) 4.493 6.607 ( 2.200 -3.811 0.908) 4.493 6.683 ( 0.023 -0.039 -1.006) 1.007 6.683 ( 0.023 -0.039 1.006) 1.007 6.795 ( 0.433 -0.749 -0.468) 0.984 6.795 ( 0.433 -0.749 0.468) 0.984 6.934 ( 0.273 -0.472 -1.759) 1.842 6.934 ( 0.273 -0.472 1.759) 1.842 7.016 ( -0.303 0.525 -1.247) 1.387 7.016 ( -0.303 0.525 1.247) 1.387 7.079 ( -1.719 2.977 -0.669) 3.502 7.079 ( -1.719 2.977 0.669) 3.502 7.200 ( 0.947 -1.641 -0.521) 1.965 7.200 ( 0.947 -1.641 0.521) 1.965 7.353 ( -0.967 1.674 -0.528) 2.004 7.353 ( -0.967 1.674 0.528) 2.004 7.539 ( 0.917 -1.589 -0.834) 2.015 7.539 ( 0.917 -1.589 0.834) 2.015 7.612 ( -0.770 1.334 -0.144) 1.547 7.612 ( -0.770 1.334 0.144) 1.547 7.709 ( 0.085 -0.148 -2.983) 2.988 7.709 ( 0.085 -0.148 2.983) 2.988 7.789 ( -0.562 0.974 -1.465) 1.847 7.789 ( -0.562 0.974 1.465) 1.847 7.973 ( 2.526 -4.375 -2.524) 5.647 7.973 ( 2.526 -4.375 2.524) 5.647 8.066 ( 2.371 -4.107 -5.716) 7.427 8.066 ( 2.371 -4.107 5.716) 7.427 8.220 ( -1.600 2.772 -1.172) 3.408 8.220 ( -1.600 2.772 1.172) 3.408 8.329 ( -0.504 0.873 -2.488) 2.684 8.329 ( -0.504 0.873 2.488) 2.684 8.523 ( 3.338 -5.781 -0.251) 6.680 8.523 ( 3.338 -5.781 0.251) 6.680 8.635 ( -3.659 6.338 -2.174) 7.634 8.635 ( -3.659 6.338 2.174) 7.634 8.863 ( -2.313 4.006 -2.706) 5.360 8.863 ( -2.313 4.006 2.706) 5.360 9.074 ( 0.451 -0.781 -2.986) 3.120 9.074 ( 0.451 -0.781 2.986) 3.120 9.239 ( 0.430 -0.744 -1.664) 1.873 9.239 ( 0.430 -0.744 1.664) 1.873 9.601 ( 0.111 -0.191 -6.372) 6.375 9.601 ( 0.111 -0.191 6.372) 6.375 9.729 ( 1.641 -2.842 -0.584) 3.333 9.729 ( 1.641 -2.842 0.584) 3.333 10.184 ( -0.806 1.396 -0.636) 1.733 10.184 ( -0.806 1.396 0.636) 1.733 10.338 ( -0.100 0.174 -0.706) 0.734 10.338 ( -0.100 0.174 0.706) 0.734 10.406 ( 0.276 -0.478 -0.091) 0.559 10.406 ( 0.276 -0.478 0.091) 0.559 10.457 ( -0.404 0.700 -0.445) 0.923 10.457 ( -0.404 0.700 0.445) 0.923 10.553 ( 0.294 -0.509 -0.353) 0.686 10.553 ( 0.294 -0.509 0.353) 0.686 10.689 ( 1.173 -2.031 -1.997) 3.081 10.689 ( 1.173 -2.031 1.997) 3.081 10.777 ( 1.749 -3.029 -0.070) 3.498 10.777 ( 1.749 -3.029 0.070) 3.498 10.925 ( -1.878 3.253 -0.593) 3.802 10.925 ( -1.878 3.253 0.593) 3.802 11.041 ( -0.331 0.574 -0.475) 0.815 11.041 ( -0.331 0.574 0.475) 0.815 11.129 ( -0.258 0.446 -2.964) 3.009 11.129 ( -0.258 0.446 2.964) 3.009 11.299 ( 0.683 -1.183 -5.091) 5.271 11.299 ( 0.683 -1.183 5.091) 5.271 11.511 ( -0.011 0.020 -2.139) 2.140 11.511 ( -0.011 0.020 2.139) 2.140 11.560 ( 0.105 -0.181 -1.973) 1.984 11.560 ( 0.105 -0.181 1.973) 1.984 11.640 ( -1.395 2.416 -1.088) 2.994 11.640 ( -1.395 2.416 1.088) 2.994 11.797 ( 1.573 -2.725 -1.326) 3.414 11.797 ( 1.573 -2.725 1.326) 3.414 12.059 ( -2.035 3.526 -0.482) 4.099 12.059 ( -2.035 3.526 0.482) 4.099 12.176 ( 0.293 -0.508 -0.942) 1.110 12.176 ( 0.293 -0.508 0.942) 1.110 12.383 ( 1.431 -2.478 -1.267) 3.130 12.383 ( 1.431 -2.478 1.267) 3.130 13.422 ( -3.041 5.268 -1.457) 6.255 13.422 ( -3.041 5.268 1.457) 6.255 14.277 ( 4.421 -7.657 -3.135) 9.381 14.277 ( 4.421 -7.657 3.135) 9.381 14.761 ( -2.853 4.941 -0.314) 5.714 14.761 ( -2.853 4.941 0.314) 5.714 15.145 ( -0.702 1.215 -0.128) 1.409 15.145 ( -0.702 1.215 0.128) 1.409 15.320 ( 1.622 -2.809 -0.596) 3.298 15.320 ( 1.622 -2.809 0.596) 3.298 15.914 ( 0.319 -0.552 -1.276) 1.427 15.914 ( 0.319 -0.552 1.276) 1.427 ======================= Grid point 144 (24/24) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.486 ( 1.997 3.460 -0.938) 4.103 1.486 ( 1.997 3.460 0.938) 4.103 1.554 ( -0.681 -1.180 -0.420) 1.425 1.554 ( -0.681 -1.180 0.420) 1.425 1.797 ( 3.203 5.548 -0.056) 6.407 1.797 ( 3.203 5.548 0.056) 6.407 1.973 ( 2.931 5.077 -5.914) 8.328 1.973 ( 2.931 5.077 5.914) 8.328 2.092 ( -1.410 -2.442 -1.460) 3.175 2.092 ( -1.410 -2.442 1.460) 3.175 2.171 ( -1.144 -1.981 -4.544) 5.087 2.171 ( -1.144 -1.981 4.544) 5.087 2.300 ( -2.366 -4.098 -2.432) 5.320 2.300 ( -2.366 -4.098 2.432) 5.320 2.388 ( -0.734 -1.272 -0.434) 1.532 2.388 ( -0.734 -1.272 0.434) 1.532 2.527 ( 0.866 1.500 -0.002) 1.733 2.527 ( 0.866 1.500 0.002) 1.733 2.649 ( 2.197 3.806 -2.313) 4.966 2.649 ( 2.197 3.806 2.313) 4.966 2.729 ( -0.046 -0.079 -0.647) 0.653 2.729 ( -0.046 -0.079 0.647) 0.653 2.778 ( -1.339 -2.318 -2.051) 3.373 2.778 ( -1.339 -2.318 2.051) 3.373 2.849 ( -0.825 -1.430 -0.255) 1.670 2.849 ( -0.825 -1.430 0.255) 1.670 3.118 ( 3.017 5.226 -4.395) 7.466 3.118 ( 3.017 5.226 4.395) 7.466 3.245 ( 0.032 0.055 -2.400) 2.401 3.245 ( 0.032 0.055 2.400) 2.401 3.478 ( 0.359 0.622 -1.528) 1.688 3.478 ( 0.359 0.622 1.528) 1.688 3.606 ( -0.119 -0.206 -8.200) 8.203 3.606 ( -0.119 -0.206 8.200) 8.203 3.798 ( -1.277 -2.212 -0.766) 2.667 3.798 ( -1.277 -2.212 0.766) 2.667 3.969 ( 3.430 5.941 -1.151) 6.956 3.969 ( 3.430 5.941 1.151) 6.956 4.203 ( -0.069 -0.120 -0.291) 0.322 4.203 ( -0.069 -0.120 0.291) 0.322 4.280 ( -1.821 -3.154 -2.958) 4.691 4.280 ( -1.821 -3.154 2.958) 4.691 4.375 ( -0.503 -0.871 -1.850) 2.106 4.375 ( -0.503 -0.871 1.850) 2.106 4.459 ( 0.261 0.452 -1.246) 1.351 4.459 ( 0.261 0.452 1.246) 1.351 4.619 ( 0.153 0.265 -0.048) 0.309 4.619 ( 0.153 0.265 0.048) 0.309 4.745 ( 0.435 0.754 -0.304) 0.922 4.745 ( 0.435 0.754 0.304) 0.922 4.881 ( -0.984 -1.705 -0.615) 2.063 4.881 ( -0.984 -1.705 0.615) 2.063 5.056 ( -0.782 -1.354 -1.317) 2.044 5.056 ( -0.782 -1.354 1.317) 2.044 5.225 ( 1.330 2.304 -0.128) 2.663 5.225 ( 1.330 2.304 0.128) 2.663 5.392 ( 0.954 1.652 -0.381) 1.945 5.392 ( 0.954 1.652 0.381) 1.945 5.487 ( -0.081 -0.141 -2.805) 2.809 5.487 ( -0.081 -0.141 2.805) 2.809 5.533 ( 1.606 2.782 -1.450) 3.525 5.533 ( 1.606 2.782 1.450) 3.525 5.616 ( -1.334 -2.310 -1.060) 2.870 5.616 ( -1.334 -2.310 1.060) 2.870 5.661 ( 2.439 4.224 -3.791) 6.178 5.661 ( 2.439 4.224 3.791) 6.178 5.813 ( -1.930 -3.342 -0.051) 3.860 5.813 ( -1.930 -3.342 0.051) 3.860 5.981 ( -3.848 -6.664 -3.121) 8.304 5.981 ( -3.848 -6.664 3.121) 8.304 6.275 ( 3.862 6.688 -3.006) 8.287 6.275 ( 3.862 6.688 3.006) 8.287 6.313 ( 1.591 2.755 -2.095) 3.809 6.313 ( 1.591 2.755 2.095) 3.809 6.543 ( -1.009 -1.748 -1.729) 2.658 6.543 ( -1.009 -1.748 1.729) 2.658 6.679 ( 0.562 0.973 -1.170) 1.622 6.679 ( 0.562 0.973 1.170) 1.622 6.794 ( -0.543 -0.940 -1.601) 1.934 6.794 ( -0.543 -0.940 1.601) 1.934 6.921 ( -0.721 -1.249 -1.546) 2.115 6.921 ( -0.721 -1.249 1.546) 2.115 7.033 ( -0.670 -1.161 -2.617) 2.941 7.033 ( -0.670 -1.161 2.617) 2.941 7.094 ( -0.864 -1.496 -0.037) 1.728 7.094 ( -0.864 -1.496 0.037) 1.728 7.205 ( 1.438 2.490 -1.908) 3.451 7.205 ( 1.438 2.490 1.908) 3.451 7.391 ( 0.927 1.606 -1.241) 2.232 7.391 ( 0.927 1.606 1.241) 2.232 7.492 ( -2.059 -3.567 -0.062) 4.119 7.492 ( -2.059 -3.567 0.062) 4.119 7.637 ( 0.091 0.158 -0.093) 0.205 7.637 ( 0.091 0.158 0.093) 0.205 7.720 ( 0.974 1.687 -0.558) 2.026 7.720 ( 0.974 1.687 0.558) 2.026 7.795 ( -1.695 -2.936 -1.016) 3.539 7.795 ( -1.695 -2.936 1.016) 3.539 7.928 ( 0.233 0.404 -1.485) 1.557 7.928 ( 0.233 0.404 1.485) 1.557 8.002 ( -1.414 -2.450 -5.103) 5.835 8.002 ( -1.414 -2.450 5.103) 5.835 8.260 ( 1.160 2.009 -1.196) 2.610 8.260 ( 1.160 2.009 1.196) 2.610 8.361 ( -0.713 -1.236 -3.037) 3.356 8.361 ( -0.713 -1.236 3.037) 3.356 8.423 ( -1.153 -1.997 -0.726) 2.417 8.423 ( -1.153 -1.997 0.726) 2.417 8.722 ( 2.480 4.295 -2.088) 5.381 8.722 ( 2.480 4.295 2.088) 5.381 8.923 ( 1.587 2.749 -1.879) 3.689 8.923 ( 1.587 2.749 1.879) 3.689 9.039 ( -1.769 -3.063 -0.536) 3.578 9.039 ( -1.769 -3.063 0.536) 3.578 9.235 ( 0.656 1.136 -0.514) 1.409 9.235 ( 0.656 1.136 0.514) 1.409 9.605 ( -0.111 -0.192 -8.234) 8.237 9.605 ( -0.111 -0.192 8.234) 8.237 9.684 ( -1.027 -1.778 -0.613) 2.143 9.684 ( -1.027 -1.778 0.613) 2.143 10.203 ( 0.252 0.437 -0.434) 0.665 10.203 ( 0.252 0.437 0.434) 0.665 10.339 ( 0.178 0.308 -0.504) 0.616 10.339 ( 0.178 0.308 0.504) 0.616 10.403 ( -0.464 -0.804 -0.330) 0.986 10.403 ( -0.464 -0.804 0.330) 0.986 10.465 ( -0.371 -0.643 -0.539) 0.917 10.465 ( -0.371 -0.643 0.539) 0.917 10.550 ( -0.097 -0.169 -0.516) 0.551 10.550 ( -0.097 -0.169 0.516) 0.551 10.661 ( -0.241 -0.417 -2.712) 2.754 10.661 ( -0.241 -0.417 2.712) 2.754 10.742 ( -1.111 -1.924 -0.324) 2.245 10.742 ( -1.111 -1.924 0.324) 2.245 10.970 ( 1.487 2.576 -0.070) 2.976 10.970 ( 1.487 2.576 0.070) 2.976 11.036 ( -1.188 -2.057 -0.428) 2.414 11.036 ( -1.188 -2.057 0.428) 2.414 11.138 ( 1.008 1.747 -0.536) 2.087 11.138 ( 1.008 1.747 0.536) 2.087 11.288 ( -0.008 -0.013 -7.034) 7.034 11.288 ( -0.008 -0.013 7.034) 7.034 11.499 ( -0.639 -1.107 -1.820) 2.224 11.499 ( -0.639 -1.107 1.820) 2.224 11.563 ( 0.061 0.107 -1.368) 1.373 11.563 ( 0.061 0.107 1.368) 1.373 11.688 ( 0.987 1.709 -0.757) 2.113 11.688 ( 0.987 1.709 0.757) 2.113 11.752 ( -0.686 -1.189 -2.191) 2.585 11.752 ( -0.686 -1.189 2.191) 2.585 12.114 ( 0.744 1.289 -0.540) 1.584 12.114 ( 0.744 1.289 0.540) 1.584 12.160 ( -0.412 -0.714 -0.250) 0.862 12.160 ( -0.412 -0.714 0.250) 0.862 12.348 ( -0.194 -0.337 -0.481) 0.618 12.348 ( -0.194 -0.337 0.481) 0.618 13.491 ( 3.246 5.622 -2.975) 7.141 13.491 ( 3.246 5.622 2.975) 7.141 14.181 ( -3.461 -5.995 -4.783) 8.414 14.181 ( -3.461 -5.995 4.783) 8.414 14.820 ( 1.216 2.106 -0.487) 2.481 14.820 ( 1.216 2.106 0.487) 2.481 15.172 ( 0.489 0.847 -0.475) 1.088 15.172 ( 0.489 0.847 0.475) 1.088 15.273 ( -1.314 -2.275 -0.551) 2.684 15.273 ( -1.314 -2.275 0.551) 2.684 15.908 ( -0.495 -0.857 -0.457) 1.090 15.908 ( -0.495 -0.857 0.457) 1.090 =================== 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 3/32928 10.0 853.530 853.530 1016.575 0.000 -0.000 -0.000 3/32928 20.0 107.159 107.159 143.948 -0.000 -0.000 -0.000 3/32928 30.0 41.903 41.903 58.439 -0.000 -0.000 -0.000 3/32928 40.0 23.239 23.239 32.872 -0.000 -0.000 -0.000 3/32928 50.0 15.113 15.113 21.478 -0.000 -0.000 -0.000 3/32928 60.0 10.789 10.789 15.351 -0.000 -0.000 -0.000 3/32928 70.0 8.200 8.200 11.664 -0.000 -0.000 -0.000 3/32928 80.0 6.518 6.518 9.266 -0.000 -0.000 -0.000 3/32928 90.0 5.358 5.358 7.615 -0.000 -0.000 -0.000 3/32928 100.0 4.522 4.522 6.425 -0.000 -0.000 -0.000 3/32928 110.0 3.896 3.896 5.536 -0.000 -0.000 -0.000 3/32928 120.0 3.415 3.415 4.852 -0.000 -0.000 -0.000 3/32928 130.0 3.035 3.035 4.313 -0.000 -0.000 -0.000 3/32928 140.0 2.728 2.728 3.878 -0.000 -0.000 -0.000 3/32928 150.0 2.477 2.477 3.522 -0.000 -0.000 -0.000 3/32928 160.0 2.268 2.268 3.225 -0.000 -0.000 -0.000 3/32928 170.0 2.091 2.091 2.974 -0.000 -0.000 -0.000 3/32928 180.0 1.940 1.940 2.760 -0.000 -0.000 -0.000 3/32928 190.0 1.809 1.809 2.575 -0.000 -0.000 -0.000 3/32928 200.0 1.696 1.696 2.413 -0.000 -0.000 -0.000 3/32928 210.0 1.595 1.595 2.271 -0.000 -0.000 -0.000 3/32928 220.0 1.507 1.507 2.145 -0.000 -0.000 -0.000 3/32928 230.0 1.428 1.428 2.033 -0.000 -0.000 -0.000 3/32928 240.0 1.357 1.357 1.932 -0.000 -0.000 -0.000 3/32928 250.0 1.293 1.293 1.841 -0.000 -0.000 -0.000 3/32928 260.0 1.235 1.235 1.759 -0.000 -0.000 -0.000 3/32928 270.0 1.182 1.182 1.683 -0.000 -0.000 -0.000 3/32928 280.0 1.133 1.133 1.614 -0.000 -0.000 -0.000 3/32928 290.0 1.089 1.089 1.551 -0.000 -0.000 -0.000 3/32928 300.0 1.048 1.048 1.493 -0.000 -0.000 -0.000 3/32928 310.0 1.010 1.010 1.438 -0.000 -0.000 -0.000 3/32928 320.0 0.975 0.975 1.388 -0.000 -0.000 -0.000 3/32928 330.0 0.942 0.942 1.342 -0.000 -0.000 -0.000 3/32928 340.0 0.911 0.911 1.298 -0.000 -0.000 -0.000 3/32928 350.0 0.883 0.883 1.257 -0.000 -0.000 -0.000 3/32928 360.0 0.856 0.856 1.219 -0.000 -0.000 -0.000 3/32928 370.0 0.831 0.831 1.183 -0.000 -0.000 -0.000 3/32928 380.0 0.807 0.807 1.150 -0.000 -0.000 -0.000 3/32928 390.0 0.785 0.785 1.118 -0.000 -0.000 -0.000 3/32928 400.0 0.763 0.763 1.088 -0.000 -0.000 -0.000 3/32928 410.0 0.743 0.743 1.059 -0.000 -0.000 -0.000 3/32928 420.0 0.725 0.725 1.032 -0.000 -0.000 -0.000 3/32928 430.0 0.707 0.707 1.007 -0.000 -0.000 -0.000 3/32928 440.0 0.689 0.689 0.982 -0.000 -0.000 -0.000 3/32928 450.0 0.673 0.673 0.959 -0.000 -0.000 -0.000 3/32928 460.0 0.658 0.658 0.937 -0.000 -0.000 -0.000 3/32928 470.0 0.643 0.643 0.916 -0.000 -0.000 -0.000 3/32928 480.0 0.629 0.629 0.896 -0.000 -0.000 -0.000 3/32928 490.0 0.615 0.615 0.877 -0.000 -0.000 -0.000 3/32928 500.0 0.602 0.602 0.858 -0.000 -0.000 -0.000 3/32928 510.0 0.590 0.590 0.841 -0.000 -0.000 -0.000 3/32928 520.0 0.578 0.578 0.824 -0.000 -0.000 -0.000 3/32928 530.0 0.567 0.567 0.807 -0.000 -0.000 -0.000 3/32928 540.0 0.556 0.556 0.792 -0.000 -0.000 -0.000 3/32928 550.0 0.545 0.545 0.777 -0.000 -0.000 -0.000 3/32928 560.0 0.535 0.535 0.762 -0.000 -0.000 -0.000 3/32928 570.0 0.525 0.525 0.749 -0.000 -0.000 -0.000 3/32928 580.0 0.516 0.516 0.735 -0.000 -0.000 -0.000 3/32928 590.0 0.507 0.507 0.722 -0.000 -0.000 -0.000 3/32928 600.0 0.498 0.498 0.710 -0.000 -0.000 -0.000 3/32928 610.0 0.490 0.490 0.698 -0.000 -0.000 -0.000 3/32928 620.0 0.482 0.482 0.686 -0.000 -0.000 -0.000 3/32928 630.0 0.474 0.474 0.675 -0.000 -0.000 -0.000 3/32928 640.0 0.466 0.466 0.664 -0.000 -0.000 -0.000 3/32928 650.0 0.459 0.459 0.654 -0.000 -0.000 -0.000 3/32928 660.0 0.452 0.452 0.643 -0.000 -0.000 -0.000 3/32928 670.0 0.445 0.445 0.633 -0.000 -0.000 -0.000 3/32928 680.0 0.438 0.438 0.624 -0.000 -0.000 -0.000 3/32928 690.0 0.431 0.431 0.615 -0.000 -0.000 -0.000 3/32928 700.0 0.425 0.425 0.606 -0.000 -0.000 -0.000 3/32928 710.0 0.419 0.419 0.597 -0.000 -0.000 -0.000 3/32928 720.0 0.413 0.413 0.588 -0.000 -0.000 -0.000 3/32928 730.0 0.407 0.407 0.580 -0.000 -0.000 -0.000 3/32928 740.0 0.402 0.402 0.572 -0.000 -0.000 -0.000 3/32928 750.0 0.396 0.396 0.564 -0.000 -0.000 -0.000 3/32928 760.0 0.391 0.391 0.557 -0.000 -0.000 -0.000 3/32928 770.0 0.386 0.386 0.549 -0.000 -0.000 -0.000 3/32928 780.0 0.380 0.380 0.542 -0.000 -0.000 -0.000 3/32928 790.0 0.376 0.376 0.535 -0.000 -0.000 -0.000 3/32928 800.0 0.371 0.371 0.528 -0.000 -0.000 -0.000 3/32928 810.0 0.366 0.366 0.522 -0.000 -0.000 -0.000 3/32928 820.0 0.362 0.362 0.515 -0.000 -0.000 -0.000 3/32928 830.0 0.357 0.357 0.509 -0.000 -0.000 -0.000 3/32928 840.0 0.353 0.353 0.503 -0.000 -0.000 -0.000 3/32928 850.0 0.349 0.349 0.497 -0.000 -0.000 -0.000 3/32928 860.0 0.344 0.344 0.491 -0.000 -0.000 -0.000 3/32928 870.0 0.340 0.340 0.485 -0.000 -0.000 -0.000 3/32928 880.0 0.337 0.337 0.479 -0.000 -0.000 -0.000 3/32928 890.0 0.333 0.333 0.474 -0.000 -0.000 -0.000 3/32928 900.0 0.329 0.329 0.469 -0.000 -0.000 -0.000 3/32928 910.0 0.325 0.325 0.463 -0.000 -0.000 -0.000 3/32928 920.0 0.322 0.322 0.458 -0.000 -0.000 -0.000 3/32928 930.0 0.318 0.318 0.453 -0.000 -0.000 -0.000 3/32928 940.0 0.315 0.315 0.448 -0.000 -0.000 -0.000 3/32928 950.0 0.311 0.311 0.444 -0.000 -0.000 -0.000 3/32928 960.0 0.308 0.308 0.439 -0.000 -0.000 -0.000 3/32928 970.0 0.305 0.305 0.434 -0.000 -0.000 -0.000 3/32928 980.0 0.302 0.302 0.430 -0.000 -0.000 -0.000 3/32928 990.0 0.299 0.299 0.425 -0.000 -0.000 -0.000 3/32928 1000.0 0.296 0.296 0.421 -0.000 -0.000 -0.000 3/32928 Thermal conductivity related properties were written into "kappa-m774.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|