# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5643393f-f00a-4082-b034-f9ce6bd0bd46/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Rb3SbS4 / Pnma (62) / materials id 17154](https://mdr.nims.go.jp/datasets/a9c441bb-71ef-4caa-baf5-7fdfaaf75971) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 03:01:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)Number of symmetry operations in supercell: 32------------------------------ primitive cell ------------------------------Lattice vectors: a 9.528412700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.900904980000000Atomic positions (fractional): *1 S 0.84902091659481 0.42607841583073 0.03627199099976 32.065 2 S 0.34902091659481 0.07392158416927 0.46372800900024 32.065 3 S 0.65097908340519 0.57392158416927 0.53627199099976 32.065 4 S 0.15097908340519 0.92607841583073 0.96372800900024 32.065 5 S 0.15097908340519 0.57392158416927 0.96372800900024 32.065 6 S 0.65097908340519 0.92607841583073 0.53627199099976 32.065 7 S 0.34902091659481 0.42607841583073 0.46372800900024 32.065 8 S 0.84902091659481 0.07392158416927 0.03627199099976 32.065 *9 S 0.49531862454942 0.75000000000000 0.90644865379889 32.065 10 S 0.99531862454942 0.75000000000000 0.59355134620111 32.065 11 S 0.00468137545057 0.25000000000000 0.40644865379889 32.065 12 S 0.50468137545058 0.25000000000000 0.09355134620111 32.065 *13 S 0.31523708794066 0.75000000000000 0.25189829468740 32.065 14 S 0.68476291205934 0.25000000000000 0.74810170531260 32.065 15 S 0.18476291205934 0.25000000000000 0.75189829468740 32.065 16 S 0.81523708794066 0.75000000000000 0.24810170531260 32.065 *17 Rb 0.35935655188575 0.75000000000000 0.57607523809460 85.468 *18 Rb 0.93809730446088 0.04335549618863 0.70233500102365 85.468 19 Rb 0.06190269553912 0.54335549618863 0.29766499897635 85.468 20 Rb 0.56190269553912 0.95664450381137 0.20233500102365 85.468 21 Rb 0.56190269553912 0.54335549618863 0.20233500102365 85.468 22 Rb 0.06190269553912 0.95664450381137 0.29766499897635 85.468 23 Rb 0.93809730446088 0.45664450381137 0.70233500102365 85.468 24 Rb 0.43809730446088 0.04335549618863 0.79766499897635 85.468 25 Rb 0.64064344811425 0.25000000000000 0.42392476190540 85.468 26 Rb 0.85935655188575 0.75000000000000 0.92392476190540 85.468 27 Rb 0.14064344811425 0.25000000000000 0.07607523809460 85.468 28 Rb 0.43809730446088 0.45664450381137 0.79766499897635 85.468 *29 Sb 0.27616385289043 0.75000000000000 0.01742408040208 121.760 30 Sb 0.77616385289043 0.75000000000000 0.48257591959792 121.760 31 Sb 0.22383614710957 0.25000000000000 0.51742408040208 121.760 32 Sb 0.72383614710957 0.25000000000000 0.98257591959792 121.760-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.528412700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.900904980000000Atomic positions (fractional): *1 S 0.84902091659481 0.42607841583073 0.03627199099976 32.065 > 1 2 S 0.34902091659481 0.07392158416927 0.46372800900024 32.065 > 2 3 S 0.65097908340519 0.57392158416927 0.53627199099976 32.065 > 3 4 S 0.15097908340519 0.92607841583073 0.96372800900024 32.065 > 4 5 S 0.15097908340519 0.57392158416927 0.96372800900024 32.065 > 5 6 S 0.65097908340519 0.92607841583073 0.53627199099976 32.065 > 6 7 S 0.34902091659481 0.42607841583073 0.46372800900024 32.065 > 7 8 S 0.84902091659481 0.07392158416927 0.03627199099976 32.065 > 8 *9 S 0.49531862454942 0.75000000000000 0.90644865379889 32.065 > 9 10 S 0.99531862454942 0.75000000000000 0.59355134620111 32.065 > 10 11 S 0.00468137545057 0.25000000000000 0.40644865379889 32.065 > 11 12 S 0.50468137545058 0.25000000000000 0.09355134620111 32.065 > 12 *13 S 0.31523708794066 0.75000000000000 0.25189829468740 32.065 > 13 14 S 0.68476291205934 0.25000000000000 0.74810170531260 32.065 > 14 15 S 0.18476291205934 0.25000000000000 0.75189829468740 32.065 > 15 16 S 0.81523708794066 0.75000000000000 0.24810170531260 32.065 > 16 *17 Rb 0.35935655188575 0.75000000000000 0.57607523809460 85.468 > 17 *18 Rb 0.93809730446088 0.04335549618863 0.70233500102365 85.468 > 18 19 Rb 0.06190269553912 0.54335549618863 0.29766499897635 85.468 > 19 20 Rb 0.56190269553912 0.95664450381137 0.20233500102365 85.468 > 20 21 Rb 0.56190269553912 0.54335549618863 0.20233500102365 85.468 > 21 22 Rb 0.06190269553912 0.95664450381137 0.29766499897635 85.468 > 22 23 Rb 0.93809730446088 0.45664450381137 0.70233500102365 85.468 > 23 24 Rb 0.43809730446088 0.04335549618863 0.79766499897635 85.468 > 24 25 Rb 0.64064344811425 0.25000000000000 0.42392476190540 85.468 > 25 26 Rb 0.85935655188575 0.75000000000000 0.92392476190540 85.468 > 26 27 Rb 0.14064344811425 0.25000000000000 0.07607523809460 85.468 > 27 28 Rb 0.43809730446088 0.45664450381137 0.79766499897635 85.468 > 28 *29 Sb 0.27616385289043 0.75000000000000 0.01742408040208 121.760 > 29 30 Sb 0.77616385289043 0.75000000000000 0.48257591959792 121.760 > 30 31 Sb 0.22383614710957 0.25000000000000 0.51742408040208 121.760 > 31 32 Sb 0.72383614710957 0.25000000000000 0.98257591959792 121.760 > 32-------------------------------- super cell --------------------------------Lattice vectors: a 19.056825400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.801809960000000Atomic positions (fractional): *1 S 0.42451045829741 0.42607841583073 0.01813599549988 32.065 > 1 2 S 0.92451045829741 0.42607841583073 0.01813599549988 32.065 > 1 3 S 0.42451045829741 0.42607841583073 0.51813599549988 32.065 > 1 4 S 0.92451045829741 0.42607841583073 0.51813599549988 32.065 > 1 5 S 0.17451045829741 0.07392158416927 0.23186400450012 32.065 > 2 6 S 0.67451045829741 0.07392158416927 0.23186400450012 32.065 > 2 7 S 0.17451045829741 0.07392158416927 0.73186400450012 32.065 > 2 8 S 0.67451045829741 0.07392158416927 0.73186400450012 32.065 > 2 9 S 0.32548954170259 0.57392158416927 0.26813599549988 32.065 > 3 10 S 0.82548954170259 0.57392158416927 0.26813599549988 32.065 > 3 11 S 0.32548954170259 0.57392158416927 0.76813599549988 32.065 > 3 12 S 0.82548954170259 0.57392158416927 0.76813599549988 32.065 > 3 13 S 0.07548954170259 0.92607841583073 0.48186400450012 32.065 > 4 14 S 0.57548954170259 0.92607841583073 0.48186400450012 32.065 > 4 15 S 0.07548954170259 0.92607841583073 0.98186400450012 32.065 > 4 16 S 0.57548954170259 0.92607841583073 0.98186400450012 32.065 > 4 17 S 0.07548954170259 0.57392158416927 0.48186400450012 32.065 > 5 18 S 0.57548954170259 0.57392158416927 0.48186400450012 32.065 > 5 19 S 0.07548954170259 0.57392158416927 0.98186400450012 32.065 > 5 20 S 0.57548954170259 0.57392158416927 0.98186400450012 32.065 > 5 21 S 0.32548954170259 0.92607841583073 0.26813599549988 32.065 > 6 22 S 0.82548954170259 0.92607841583073 0.26813599549988 32.065 > 6 23 S 0.32548954170259 0.92607841583073 0.76813599549988 32.065 > 6 24 S 0.82548954170259 0.92607841583073 0.76813599549988 32.065 > 6 25 S 0.17451045829741 0.42607841583073 0.23186400450012 32.065 > 7 26 S 0.67451045829741 0.42607841583073 0.23186400450012 32.065 > 7 27 S 0.17451045829741 0.42607841583073 0.73186400450012 32.065 > 7 28 S 0.67451045829741 0.42607841583073 0.73186400450012 32.065 > 7 29 S 0.42451045829741 0.07392158416927 0.01813599549988 32.065 > 8 30 S 0.92451045829741 0.07392158416927 0.01813599549988 32.065 > 8 31 S 0.42451045829741 0.07392158416927 0.51813599549988 32.065 > 8 32 S 0.92451045829741 0.07392158416927 0.51813599549988 32.065 > 8 *33 S 0.24765931227471 0.75000000000000 0.45322432689944 32.065 > 9 34 S 0.74765931227471 0.75000000000000 0.45322432689944 32.065 > 9 35 S 0.24765931227471 0.75000000000000 0.95322432689944 32.065 > 9 36 S 0.74765931227471 0.75000000000000 0.95322432689944 32.065 > 9 37 S 0.49765931227471 0.75000000000000 0.29677567310056 32.065 > 10 38 S 0.99765931227471 0.75000000000000 0.29677567310056 32.065 > 10 39 S 0.49765931227471 0.75000000000000 0.79677567310056 32.065 > 10 40 S 0.99765931227471 0.75000000000000 0.79677567310056 32.065 > 10 41 S 0.00234068772529 0.25000000000000 0.20322432689944 32.065 > 11 42 S 0.50234068772529 0.25000000000000 0.20322432689944 32.065 > 11 43 S 0.00234068772529 0.25000000000000 0.70322432689944 32.065 > 11 44 S 0.50234068772529 0.25000000000000 0.70322432689944 32.065 > 11 45 S 0.25234068772529 0.25000000000000 0.04677567310056 32.065 > 12 46 S 0.75234068772529 0.25000000000000 0.04677567310056 32.065 > 12 47 S 0.25234068772529 0.25000000000000 0.54677567310056 32.065 > 12 48 S 0.75234068772529 0.25000000000000 0.54677567310056 32.065 > 12 *49 S 0.15761854397033 0.75000000000000 0.12594914734370 32.065 > 13 50 S 0.65761854397033 0.75000000000000 0.12594914734370 32.065 > 13 51 S 0.15761854397033 0.75000000000000 0.62594914734370 32.065 > 13 52 S 0.65761854397033 0.75000000000000 0.62594914734370 32.065 > 13 53 S 0.34238145602967 0.25000000000000 0.37405085265630 32.065 > 14 54 S 0.84238145602967 0.25000000000000 0.37405085265630 32.065 > 14 55 S 0.34238145602967 0.25000000000000 0.87405085265630 32.065 > 14 56 S 0.84238145602967 0.25000000000000 0.87405085265630 32.065 > 14 57 S 0.09238145602967 0.25000000000000 0.37594914734370 32.065 > 15 58 S 0.59238145602967 0.25000000000000 0.37594914734370 32.065 > 15 59 S 0.09238145602967 0.25000000000000 0.87594914734370 32.065 > 15 60 S 0.59238145602967 0.25000000000000 0.87594914734370 32.065 > 15 61 S 0.40761854397033 0.75000000000000 0.12405085265630 32.065 > 16 62 S 0.90761854397033 0.75000000000000 0.12405085265630 32.065 > 16 63 S 0.40761854397033 0.75000000000000 0.62405085265630 32.065 > 16 64 S 0.90761854397033 0.75000000000000 0.62405085265630 32.065 > 16 *65 Rb 0.17967827594288 0.75000000000000 0.28803761904730 85.468 > 17 66 Rb 0.67967827594288 0.75000000000000 0.28803761904730 85.468 > 17 67 Rb 0.17967827594288 0.75000000000000 0.78803761904730 85.468 > 17 68 Rb 0.67967827594288 0.75000000000000 0.78803761904730 85.468 > 17 *69 Rb 0.46904865223044 0.04335549618863 0.35116750051183 85.468 > 18 70 Rb 0.96904865223044 0.04335549618863 0.35116750051183 85.468 > 18 71 Rb 0.46904865223044 0.04335549618863 0.85116750051183 85.468 > 18 72 Rb 0.96904865223044 0.04335549618863 0.85116750051183 85.468 > 18 73 Rb 0.03095134776956 0.54335549618863 0.14883249948817 85.468 > 19 74 Rb 0.53095134776956 0.54335549618863 0.14883249948817 85.468 > 19 75 Rb 0.03095134776956 0.54335549618863 0.64883249948817 85.468 > 19 76 Rb 0.53095134776956 0.54335549618863 0.64883249948817 85.468 > 19 77 Rb 0.28095134776956 0.95664450381137 0.10116750051183 85.468 > 20 78 Rb 0.78095134776956 0.95664450381137 0.10116750051183 85.468 > 20 79 Rb 0.28095134776956 0.95664450381137 0.60116750051183 85.468 > 20 80 Rb 0.78095134776956 0.95664450381137 0.60116750051183 85.468 > 20 81 Rb 0.28095134776956 0.54335549618863 0.10116750051183 85.468 > 21 82 Rb 0.78095134776956 0.54335549618863 0.10116750051183 85.468 > 21 83 Rb 0.28095134776956 0.54335549618863 0.60116750051183 85.468 > 21 84 Rb 0.78095134776956 0.54335549618863 0.60116750051183 85.468 > 21 85 Rb 0.03095134776956 0.95664450381137 0.14883249948817 85.468 > 22 86 Rb 0.53095134776956 0.95664450381137 0.14883249948817 85.468 > 22 87 Rb 0.03095134776956 0.95664450381137 0.64883249948817 85.468 > 22 88 Rb 0.53095134776956 0.95664450381137 0.64883249948817 85.468 > 22 89 Rb 0.46904865223044 0.45664450381137 0.35116750051183 85.468 > 23 90 Rb 0.96904865223044 0.45664450381137 0.35116750051183 85.468 > 23 91 Rb 0.46904865223044 0.45664450381137 0.85116750051183 85.468 > 23 92 Rb 0.96904865223044 0.45664450381137 0.85116750051183 85.468 > 23 93 Rb 0.21904865223044 0.04335549618863 0.39883249948817 85.468 > 24 94 Rb 0.71904865223044 0.04335549618863 0.39883249948817 85.468 > 24 95 Rb 0.21904865223044 0.04335549618863 0.89883249948817 85.468 > 24 96 Rb 0.71904865223044 0.04335549618863 0.89883249948817 85.468 > 24 97 Rb 0.32032172405712 0.25000000000000 0.21196238095270 85.468 > 25 98 Rb 0.82032172405712 0.25000000000000 0.21196238095270 85.468 > 25 99 Rb 0.32032172405712 0.25000000000000 0.71196238095270 85.468 > 25 100 Rb 0.82032172405712 0.25000000000000 0.71196238095270 85.468 > 25 101 Rb 0.42967827594288 0.75000000000000 0.46196238095270 85.468 > 26 102 Rb 0.92967827594288 0.75000000000000 0.46196238095270 85.468 > 26 103 Rb 0.42967827594288 0.75000000000000 0.96196238095270 85.468 > 26 104 Rb 0.92967827594288 0.75000000000000 0.96196238095270 85.468 > 26 105 Rb 0.07032172405712 0.25000000000000 0.03803761904730 85.468 > 27 106 Rb 0.57032172405712 0.25000000000000 0.03803761904730 85.468 > 27 107 Rb 0.07032172405712 0.25000000000000 0.53803761904730 85.468 > 27 108 Rb 0.57032172405712 0.25000000000000 0.53803761904730 85.468 > 27 109 Rb 0.21904865223044 0.45664450381137 0.39883249948817 85.468 > 28 110 Rb 0.71904865223044 0.45664450381137 0.39883249948817 85.468 > 28 111 Rb 0.21904865223044 0.45664450381137 0.89883249948817 85.468 > 28 112 Rb 0.71904865223044 0.45664450381137 0.89883249948817 85.468 > 28 *113 Sb 0.13808192644522 0.75000000000000 0.00871204020104 121.760 > 29 114 Sb 0.63808192644522 0.75000000000000 0.00871204020104 121.760 > 29 115 Sb 0.13808192644522 0.75000000000000 0.50871204020104 121.760 > 29 116 Sb 0.63808192644522 0.75000000000000 0.50871204020104 121.760 > 29 117 Sb 0.38808192644522 0.75000000000000 0.24128795979896 121.760 > 30 118 Sb 0.88808192644522 0.75000000000000 0.24128795979896 121.760 > 30 119 Sb 0.38808192644522 0.75000000000000 0.74128795979896 121.760 > 30 120 Sb 0.88808192644522 0.75000000000000 0.74128795979896 121.760 > 30 121 Sb 0.11191807355478 0.25000000000000 0.25871204020104 121.760 > 31 122 Sb 0.61191807355478 0.25000000000000 0.25871204020104 121.760 > 31 123 Sb 0.11191807355478 0.25000000000000 0.75871204020104 121.760 > 31 124 Sb 0.61191807355478 0.25000000000000 0.75871204020104 121.760 > 31 125 Sb 0.36191807355478 0.25000000000000 0.49128795979896 121.760 > 32 126 Sb 0.86191807355478 0.25000000000000 0.49128795979896 121.760 > 32 127 Sb 0.36191807355478 0.25000000000000 0.99128795979896 121.760 > 32 128 Sb 0.86191807355478 0.25000000000000 0.99128795979896 121.760 > 32----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0019144 0.0000000 0.0000000 0.0000000 4.0274113 0.0000000 0.0000000 0.0000000 3.7142355-------------------------- Born effective charges -------------------------- 1 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 2 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 3 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 4 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 5 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 6 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 7 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 8 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 9 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 10 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 11 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 12 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 13 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 14 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 15 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 16 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 17 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 18 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 19 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 20 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 21 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 22 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 23 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 24 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 25 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 26 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 27 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 28 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 29 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328 30 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 31 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 32 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328----------------------------------------------------------------------------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: 384/384Permutation basis: 18816/18816Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2464Number of blocks in projector: 2464Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 640Use submatrix version of eigh solver.(1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found.(1) 488 eigenvectors found.(1) Block: 640 / 640(1) 131 eigenvectors found.(1) Complementary block size: 21(1) Compute compressed projector.(1) Use standard solver.(1) 9 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 384Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 384Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 352Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 352Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 352Use standard eigh solver.Tree of FC basis block matrices:- (2464, 2426), data: False|-- (352, 346), data: True|-- (352, 346), data: True|-- (352, 346), data: True|-- (384, 380), data: True|-- (384, 380), data: True|-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 480 - Time: 0.804Solver_block: 200 / 480 - Time: 0.748Solver_block: 300 / 480 - Time: 0.752Solver_block: 400 / 480 - Time: 0.746Solver_block: 480 / 480 - Time: 0.616Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.761--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zx) 0.00000000 (zx) Permutation basis: 384/384Permutation basis: 18816/18816Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2464Number of blocks in projector: 2464Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 640Use submatrix version of eigh solver.(1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found.(1) 488 eigenvectors found.(1) Block: 640 / 640(1) 131 eigenvectors found.(1) Complementary block size: 21(1) Compute compressed projector.(1) Use standard solver.(1) 9 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 384Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 384Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 352Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 352Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 352Use standard eigh solver.Tree of FC basis block matrices:- (2464, 2426), data: False|-- (352, 346), data: True|-- (352, 346), data: True|-- (352, 346), data: True|-- (384, 380), data: True|-- (384, 380), data: True|-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: TrueMax 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 03:02:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 03:02:17]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)------------------------------ primitive cell ------------------------------Lattice vectors: a 9.528412700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.900904980000000Atomic positions (fractional): 1 S 0.84902091659481 0.42607841583073 0.03627199099976 32.065 2 S 0.34902091659481 0.07392158416927 0.46372800900024 32.065 3 S 0.65097908340519 0.57392158416927 0.53627199099976 32.065 4 S 0.15097908340519 0.92607841583073 0.96372800900024 32.065 5 S 0.15097908340519 0.57392158416927 0.96372800900024 32.065 6 S 0.65097908340519 0.92607841583073 0.53627199099976 32.065 7 S 0.34902091659481 0.42607841583073 0.46372800900024 32.065 8 S 0.84902091659481 0.07392158416927 0.03627199099976 32.065 9 S 0.49531862454942 0.75000000000000 0.90644865379889 32.065 10 S 0.99531862454942 0.75000000000000 0.59355134620111 32.065 11 S 0.00468137545057 0.25000000000000 0.40644865379889 32.065 12 S 0.50468137545058 0.25000000000000 0.09355134620111 32.065 13 S 0.31523708794066 0.75000000000000 0.25189829468740 32.065 14 S 0.68476291205934 0.25000000000000 0.74810170531260 32.065 15 S 0.18476291205934 0.25000000000000 0.75189829468740 32.065 16 S 0.81523708794066 0.75000000000000 0.24810170531260 32.065 17 Rb 0.35935655188575 0.75000000000000 0.57607523809460 85.468 18 Rb 0.93809730446088 0.04335549618863 0.70233500102365 85.468 19 Rb 0.06190269553912 0.54335549618863 0.29766499897635 85.468 20 Rb 0.56190269553912 0.95664450381137 0.20233500102365 85.468 21 Rb 0.56190269553912 0.54335549618863 0.20233500102365 85.468 22 Rb 0.06190269553912 0.95664450381137 0.29766499897635 85.468 23 Rb 0.93809730446088 0.45664450381137 0.70233500102365 85.468 24 Rb 0.43809730446088 0.04335549618863 0.79766499897635 85.468 25 Rb 0.64064344811425 0.25000000000000 0.42392476190540 85.468 26 Rb 0.85935655188575 0.75000000000000 0.92392476190540 85.468 27 Rb 0.14064344811425 0.25000000000000 0.07607523809460 85.468 28 Rb 0.43809730446088 0.45664450381137 0.79766499897635 85.468 29 Sb 0.27616385289043 0.75000000000000 0.01742408040208 121.760 30 Sb 0.77616385289043 0.75000000000000 0.48257591959792 121.760 31 Sb 0.22383614710957 0.25000000000000 0.51742408040208 121.760 32 Sb 0.72383614710957 0.25000000000000 0.98257591959792 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 19.056825400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.801809960000000Atomic positions (fractional): 1 S 0.42451045829741 0.42607841583073 0.01813599549988 32.065 > 1 2 S 0.92451045829741 0.42607841583073 0.01813599549988 32.065 > 1 3 S 0.42451045829741 0.42607841583073 0.51813599549988 32.065 > 1 4 S 0.92451045829741 0.42607841583073 0.51813599549988 32.065 > 1 5 S 0.17451045829741 0.07392158416927 0.23186400450012 32.065 > 5 6 S 0.67451045829741 0.07392158416927 0.23186400450012 32.065 > 5 7 S 0.17451045829741 0.07392158416927 0.73186400450012 32.065 > 5 8 S 0.67451045829741 0.07392158416927 0.73186400450012 32.065 > 5 9 S 0.32548954170259 0.57392158416927 0.26813599549988 32.065 > 9 10 S 0.82548954170259 0.57392158416927 0.26813599549988 32.065 > 9 11 S 0.32548954170259 0.57392158416927 0.76813599549988 32.065 > 9 12 S 0.82548954170259 0.57392158416927 0.76813599549988 32.065 > 9 13 S 0.07548954170259 0.92607841583073 0.48186400450012 32.065 > 13 14 S 0.57548954170259 0.92607841583073 0.48186400450012 32.065 > 13 15 S 0.07548954170259 0.92607841583073 0.98186400450012 32.065 > 13 16 S 0.57548954170259 0.92607841583073 0.98186400450012 32.065 > 13 17 S 0.07548954170259 0.57392158416927 0.48186400450012 32.065 > 17 18 S 0.57548954170259 0.57392158416927 0.48186400450012 32.065 > 17 19 S 0.07548954170259 0.57392158416927 0.98186400450012 32.065 > 17 20 S 0.57548954170259 0.57392158416927 0.98186400450012 32.065 > 17 21 S 0.32548954170259 0.92607841583073 0.26813599549988 32.065 > 21 22 S 0.82548954170259 0.92607841583073 0.26813599549988 32.065 > 21 23 S 0.32548954170259 0.92607841583073 0.76813599549988 32.065 > 21 24 S 0.82548954170259 0.92607841583073 0.76813599549988 32.065 > 21 25 S 0.17451045829741 0.42607841583073 0.23186400450012 32.065 > 25 26 S 0.67451045829741 0.42607841583073 0.23186400450012 32.065 > 25 27 S 0.17451045829741 0.42607841583073 0.73186400450012 32.065 > 25 28 S 0.67451045829741 0.42607841583073 0.73186400450012 32.065 > 25 29 S 0.42451045829741 0.07392158416927 0.01813599549988 32.065 > 29 30 S 0.92451045829741 0.07392158416927 0.01813599549988 32.065 > 29 31 S 0.42451045829741 0.07392158416927 0.51813599549988 32.065 > 29 32 S 0.92451045829741 0.07392158416927 0.51813599549988 32.065 > 29 33 S 0.24765931227471 0.75000000000000 0.45322432689944 32.065 > 33 34 S 0.74765931227471 0.75000000000000 0.45322432689944 32.065 > 33 35 S 0.24765931227471 0.75000000000000 0.95322432689944 32.065 > 33 36 S 0.74765931227471 0.75000000000000 0.95322432689944 32.065 > 33 37 S 0.49765931227471 0.75000000000000 0.29677567310056 32.065 > 37 38 S 0.99765931227471 0.75000000000000 0.29677567310056 32.065 > 37 39 S 0.49765931227471 0.75000000000000 0.79677567310056 32.065 > 37 40 S 0.99765931227471 0.75000000000000 0.79677567310056 32.065 > 37 41 S 0.00234068772529 0.25000000000000 0.20322432689944 32.065 > 41 42 S 0.50234068772529 0.25000000000000 0.20322432689944 32.065 > 41 43 S 0.00234068772529 0.25000000000000 0.70322432689944 32.065 > 41 44 S 0.50234068772529 0.25000000000000 0.70322432689944 32.065 > 41 45 S 0.25234068772529 0.25000000000000 0.04677567310056 32.065 > 45 46 S 0.75234068772529 0.25000000000000 0.04677567310056 32.065 > 45 47 S 0.25234068772529 0.25000000000000 0.54677567310056 32.065 > 45 48 S 0.75234068772529 0.25000000000000 0.54677567310056 32.065 > 45 49 S 0.15761854397033 0.75000000000000 0.12594914734370 32.065 > 49 50 S 0.65761854397033 0.75000000000000 0.12594914734370 32.065 > 49 51 S 0.15761854397033 0.75000000000000 0.62594914734370 32.065 > 49 52 S 0.65761854397033 0.75000000000000 0.62594914734370 32.065 > 49 53 S 0.34238145602967 0.25000000000000 0.37405085265630 32.065 > 53 54 S 0.84238145602967 0.25000000000000 0.37405085265630 32.065 > 53 55 S 0.34238145602967 0.25000000000000 0.87405085265630 32.065 > 53 56 S 0.84238145602967 0.25000000000000 0.87405085265630 32.065 > 53 57 S 0.09238145602967 0.25000000000000 0.37594914734370 32.065 > 57 58 S 0.59238145602967 0.25000000000000 0.37594914734370 32.065 > 57 59 S 0.09238145602967 0.25000000000000 0.87594914734370 32.065 > 57 60 S 0.59238145602967 0.25000000000000 0.87594914734370 32.065 > 57 61 S 0.40761854397033 0.75000000000000 0.12405085265630 32.065 > 61 62 S 0.90761854397033 0.75000000000000 0.12405085265630 32.065 > 61 63 S 0.40761854397033 0.75000000000000 0.62405085265630 32.065 > 61 64 S 0.90761854397033 0.75000000000000 0.62405085265630 32.065 > 61 65 Rb 0.17967827594288 0.75000000000000 0.28803761904730 85.468 > 65 66 Rb 0.67967827594288 0.75000000000000 0.28803761904730 85.468 > 65 67 Rb 0.17967827594288 0.75000000000000 0.78803761904730 85.468 > 65 68 Rb 0.67967827594288 0.75000000000000 0.78803761904730 85.468 > 65 69 Rb 0.46904865223044 0.04335549618863 0.35116750051183 85.468 > 69 70 Rb 0.96904865223044 0.04335549618863 0.35116750051183 85.468 > 69 71 Rb 0.46904865223044 0.04335549618863 0.85116750051183 85.468 > 69 72 Rb 0.96904865223044 0.04335549618863 0.85116750051183 85.468 > 69 73 Rb 0.03095134776956 0.54335549618863 0.14883249948817 85.468 > 73 74 Rb 0.53095134776956 0.54335549618863 0.14883249948817 85.468 > 73 75 Rb 0.03095134776956 0.54335549618863 0.64883249948817 85.468 > 73 76 Rb 0.53095134776956 0.54335549618863 0.64883249948817 85.468 > 73 77 Rb 0.28095134776956 0.95664450381137 0.10116750051183 85.468 > 77 78 Rb 0.78095134776956 0.95664450381137 0.10116750051183 85.468 > 77 79 Rb 0.28095134776956 0.95664450381137 0.60116750051183 85.468 > 77 80 Rb 0.78095134776956 0.95664450381137 0.60116750051183 85.468 > 77 81 Rb 0.28095134776956 0.54335549618863 0.10116750051183 85.468 > 81 82 Rb 0.78095134776956 0.54335549618863 0.10116750051183 85.468 > 81 83 Rb 0.28095134776956 0.54335549618863 0.60116750051183 85.468 > 81 84 Rb 0.78095134776956 0.54335549618863 0.60116750051183 85.468 > 81 85 Rb 0.03095134776956 0.95664450381137 0.14883249948817 85.468 > 85 86 Rb 0.53095134776956 0.95664450381137 0.14883249948817 85.468 > 85 87 Rb 0.03095134776956 0.95664450381137 0.64883249948817 85.468 > 85 88 Rb 0.53095134776956 0.95664450381137 0.64883249948817 85.468 > 85 89 Rb 0.46904865223044 0.45664450381137 0.35116750051183 85.468 > 89 90 Rb 0.96904865223044 0.45664450381137 0.35116750051183 85.468 > 89 91 Rb 0.46904865223044 0.45664450381137 0.85116750051183 85.468 > 89 92 Rb 0.96904865223044 0.45664450381137 0.85116750051183 85.468 > 89 93 Rb 0.21904865223044 0.04335549618863 0.39883249948817 85.468 > 93 94 Rb 0.71904865223044 0.04335549618863 0.39883249948817 85.468 > 93 95 Rb 0.21904865223044 0.04335549618863 0.89883249948817 85.468 > 93 96 Rb 0.71904865223044 0.04335549618863 0.89883249948817 85.468 > 93 97 Rb 0.32032172405712 0.25000000000000 0.21196238095270 85.468 > 97 98 Rb 0.82032172405712 0.25000000000000 0.21196238095270 85.468 > 97 99 Rb 0.32032172405712 0.25000000000000 0.71196238095270 85.468 > 97 100 Rb 0.82032172405712 0.25000000000000 0.71196238095270 85.468 > 97 101 Rb 0.42967827594288 0.75000000000000 0.46196238095270 85.468 > 101 102 Rb 0.92967827594288 0.75000000000000 0.46196238095270 85.468 > 101 103 Rb 0.42967827594288 0.75000000000000 0.96196238095270 85.468 > 101 104 Rb 0.92967827594288 0.75000000000000 0.96196238095270 85.468 > 101 105 Rb 0.07032172405712 0.25000000000000 0.03803761904730 85.468 > 105 106 Rb 0.57032172405712 0.25000000000000 0.03803761904730 85.468 > 105 107 Rb 0.07032172405712 0.25000000000000 0.53803761904730 85.468 > 105 108 Rb 0.57032172405712 0.25000000000000 0.53803761904730 85.468 > 105 109 Rb 0.21904865223044 0.45664450381137 0.39883249948817 85.468 > 109 110 Rb 0.71904865223044 0.45664450381137 0.39883249948817 85.468 > 109 111 Rb 0.21904865223044 0.45664450381137 0.89883249948817 85.468 > 109 112 Rb 0.71904865223044 0.45664450381137 0.89883249948817 85.468 > 109 113 Sb 0.13808192644522 0.75000000000000 0.00871204020104 121.760 > 113 114 Sb 0.63808192644522 0.75000000000000 0.00871204020104 121.760 > 113 115 Sb 0.13808192644522 0.75000000000000 0.50871204020104 121.760 > 113 116 Sb 0.63808192644522 0.75000000000000 0.50871204020104 121.760 > 113 117 Sb 0.38808192644522 0.75000000000000 0.24128795979896 121.760 > 117 118 Sb 0.88808192644522 0.75000000000000 0.24128795979896 121.760 > 117 119 Sb 0.38808192644522 0.75000000000000 0.74128795979896 121.760 > 117 120 Sb 0.88808192644522 0.75000000000000 0.74128795979896 121.760 > 117 121 Sb 0.11191807355478 0.25000000000000 0.25871204020104 121.760 > 121 122 Sb 0.61191807355478 0.25000000000000 0.25871204020104 121.760 > 121 123 Sb 0.11191807355478 0.25000000000000 0.75871204020104 121.760 > 121 124 Sb 0.61191807355478 0.25000000000000 0.75871204020104 121.760 > 121 125 Sb 0.36191807355478 0.25000000000000 0.49128795979896 121.760 > 125 126 Sb 0.86191807355478 0.25000000000000 0.49128795979896 121.760 > 125 127 Sb 0.36191807355478 0.25000000000000 0.99128795979896 121.760 > 125 128 Sb 0.86191807355478 0.25000000000000 0.99128795979896 121.760 > 125----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0019144 0.0000000 0.0000000 0.0000000 4.0274113 0.0000000 0.0000000 0.0000000 3.7142355-------------------------- Born effective charges -------------------------- 1 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 2 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 3 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 4 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 5 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 6 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 7 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 8 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 9 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 10 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 11 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 12 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 13 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 14 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 15 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 16 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 17 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 18 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 19 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 20 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 21 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 22 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 23 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 24 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 25 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 26 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 27 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 28 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 29 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328 30 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 31 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 32 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 69, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 113, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 03:02:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 03:02:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)------------------------------ primitive cell ------------------------------Lattice vectors: a 9.528412700000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.900904980000000Atomic positions (fractional): 1 S 0.84902091659481 0.42607841583073 0.03627199099976 32.065 2 S 0.34902091659481 0.07392158416927 0.46372800900024 32.065 3 S 0.65097908340519 0.57392158416927 0.53627199099976 32.065 4 S 0.15097908340519 0.92607841583073 0.96372800900024 32.065 5 S 0.15097908340519 0.57392158416927 0.96372800900024 32.065 6 S 0.65097908340519 0.92607841583073 0.53627199099976 32.065 7 S 0.34902091659481 0.42607841583073 0.46372800900024 32.065 8 S 0.84902091659481 0.07392158416927 0.03627199099976 32.065 9 S 0.49531862454942 0.75000000000000 0.90644865379889 32.065 10 S 0.99531862454942 0.75000000000000 0.59355134620111 32.065 11 S 0.00468137545057 0.25000000000000 0.40644865379889 32.065 12 S 0.50468137545058 0.25000000000000 0.09355134620111 32.065 13 S 0.31523708794066 0.75000000000000 0.25189829468740 32.065 14 S 0.68476291205934 0.25000000000000 0.74810170531260 32.065 15 S 0.18476291205934 0.25000000000000 0.75189829468740 32.065 16 S 0.81523708794066 0.75000000000000 0.24810170531260 32.065 17 Rb 0.35935655188575 0.75000000000000 0.57607523809460 85.468 18 Rb 0.93809730446088 0.04335549618863 0.70233500102365 85.468 19 Rb 0.06190269553912 0.54335549618863 0.29766499897635 85.468 20 Rb 0.56190269553912 0.95664450381137 0.20233500102365 85.468 21 Rb 0.56190269553912 0.54335549618863 0.20233500102365 85.468 22 Rb 0.06190269553912 0.95664450381137 0.29766499897635 85.468 23 Rb 0.93809730446088 0.45664450381137 0.70233500102365 85.468 24 Rb 0.43809730446088 0.04335549618863 0.79766499897635 85.468 25 Rb 0.64064344811425 0.25000000000000 0.42392476190540 85.468 26 Rb 0.85935655188575 0.75000000000000 0.92392476190540 85.468 27 Rb 0.14064344811425 0.25000000000000 0.07607523809460 85.468 28 Rb 0.43809730446088 0.45664450381137 0.79766499897635 85.468 29 Sb 0.27616385289043 0.75000000000000 0.01742408040208 121.760 30 Sb 0.77616385289043 0.75000000000000 0.48257591959792 121.760 31 Sb 0.22383614710957 0.25000000000000 0.51742408040208 121.760 32 Sb 0.72383614710957 0.25000000000000 0.98257591959792 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 19.056825400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.069267440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.801809960000000Atomic positions (fractional): 1 S 0.42451045829741 0.42607841583073 0.01813599549988 32.065 > 1 2 S 0.92451045829741 0.42607841583073 0.01813599549988 32.065 > 1 3 S 0.42451045829741 0.42607841583073 0.51813599549988 32.065 > 1 4 S 0.92451045829741 0.42607841583073 0.51813599549988 32.065 > 1 5 S 0.17451045829741 0.07392158416927 0.23186400450012 32.065 > 5 6 S 0.67451045829741 0.07392158416927 0.23186400450012 32.065 > 5 7 S 0.17451045829741 0.07392158416927 0.73186400450012 32.065 > 5 8 S 0.67451045829741 0.07392158416927 0.73186400450012 32.065 > 5 9 S 0.32548954170259 0.57392158416927 0.26813599549988 32.065 > 9 10 S 0.82548954170259 0.57392158416927 0.26813599549988 32.065 > 9 11 S 0.32548954170259 0.57392158416927 0.76813599549988 32.065 > 9 12 S 0.82548954170259 0.57392158416927 0.76813599549988 32.065 > 9 13 S 0.07548954170259 0.92607841583073 0.48186400450012 32.065 > 13 14 S 0.57548954170259 0.92607841583073 0.48186400450012 32.065 > 13 15 S 0.07548954170259 0.92607841583073 0.98186400450012 32.065 > 13 16 S 0.57548954170259 0.92607841583073 0.98186400450012 32.065 > 13 17 S 0.07548954170259 0.57392158416927 0.48186400450012 32.065 > 17 18 S 0.57548954170259 0.57392158416927 0.48186400450012 32.065 > 17 19 S 0.07548954170259 0.57392158416927 0.98186400450012 32.065 > 17 20 S 0.57548954170259 0.57392158416927 0.98186400450012 32.065 > 17 21 S 0.32548954170259 0.92607841583073 0.26813599549988 32.065 > 21 22 S 0.82548954170259 0.92607841583073 0.26813599549988 32.065 > 21 23 S 0.32548954170259 0.92607841583073 0.76813599549988 32.065 > 21 24 S 0.82548954170259 0.92607841583073 0.76813599549988 32.065 > 21 25 S 0.17451045829741 0.42607841583073 0.23186400450012 32.065 > 25 26 S 0.67451045829741 0.42607841583073 0.23186400450012 32.065 > 25 27 S 0.17451045829741 0.42607841583073 0.73186400450012 32.065 > 25 28 S 0.67451045829741 0.42607841583073 0.73186400450012 32.065 > 25 29 S 0.42451045829741 0.07392158416927 0.01813599549988 32.065 > 29 30 S 0.92451045829741 0.07392158416927 0.01813599549988 32.065 > 29 31 S 0.42451045829741 0.07392158416927 0.51813599549988 32.065 > 29 32 S 0.92451045829741 0.07392158416927 0.51813599549988 32.065 > 29 33 S 0.24765931227471 0.75000000000000 0.45322432689944 32.065 > 33 34 S 0.74765931227471 0.75000000000000 0.45322432689944 32.065 > 33 35 S 0.24765931227471 0.75000000000000 0.95322432689944 32.065 > 33 36 S 0.74765931227471 0.75000000000000 0.95322432689944 32.065 > 33 37 S 0.49765931227471 0.75000000000000 0.29677567310056 32.065 > 37 38 S 0.99765931227471 0.75000000000000 0.29677567310056 32.065 > 37 39 S 0.49765931227471 0.75000000000000 0.79677567310056 32.065 > 37 40 S 0.99765931227471 0.75000000000000 0.79677567310056 32.065 > 37 41 S 0.00234068772529 0.25000000000000 0.20322432689944 32.065 > 41 42 S 0.50234068772529 0.25000000000000 0.20322432689944 32.065 > 41 43 S 0.00234068772529 0.25000000000000 0.70322432689944 32.065 > 41 44 S 0.50234068772529 0.25000000000000 0.70322432689944 32.065 > 41 45 S 0.25234068772529 0.25000000000000 0.04677567310056 32.065 > 45 46 S 0.75234068772529 0.25000000000000 0.04677567310056 32.065 > 45 47 S 0.25234068772529 0.25000000000000 0.54677567310056 32.065 > 45 48 S 0.75234068772529 0.25000000000000 0.54677567310056 32.065 > 45 49 S 0.15761854397033 0.75000000000000 0.12594914734370 32.065 > 49 50 S 0.65761854397033 0.75000000000000 0.12594914734370 32.065 > 49 51 S 0.15761854397033 0.75000000000000 0.62594914734370 32.065 > 49 52 S 0.65761854397033 0.75000000000000 0.62594914734370 32.065 > 49 53 S 0.34238145602967 0.25000000000000 0.37405085265630 32.065 > 53 54 S 0.84238145602967 0.25000000000000 0.37405085265630 32.065 > 53 55 S 0.34238145602967 0.25000000000000 0.87405085265630 32.065 > 53 56 S 0.84238145602967 0.25000000000000 0.87405085265630 32.065 > 53 57 S 0.09238145602967 0.25000000000000 0.37594914734370 32.065 > 57 58 S 0.59238145602967 0.25000000000000 0.37594914734370 32.065 > 57 59 S 0.09238145602967 0.25000000000000 0.87594914734370 32.065 > 57 60 S 0.59238145602967 0.25000000000000 0.87594914734370 32.065 > 57 61 S 0.40761854397033 0.75000000000000 0.12405085265630 32.065 > 61 62 S 0.90761854397033 0.75000000000000 0.12405085265630 32.065 > 61 63 S 0.40761854397033 0.75000000000000 0.62405085265630 32.065 > 61 64 S 0.90761854397033 0.75000000000000 0.62405085265630 32.065 > 61 65 Rb 0.17967827594288 0.75000000000000 0.28803761904730 85.468 > 65 66 Rb 0.67967827594288 0.75000000000000 0.28803761904730 85.468 > 65 67 Rb 0.17967827594288 0.75000000000000 0.78803761904730 85.468 > 65 68 Rb 0.67967827594288 0.75000000000000 0.78803761904730 85.468 > 65 69 Rb 0.46904865223044 0.04335549618863 0.35116750051183 85.468 > 69 70 Rb 0.96904865223044 0.04335549618863 0.35116750051183 85.468 > 69 71 Rb 0.46904865223044 0.04335549618863 0.85116750051183 85.468 > 69 72 Rb 0.96904865223044 0.04335549618863 0.85116750051183 85.468 > 69 73 Rb 0.03095134776956 0.54335549618863 0.14883249948817 85.468 > 73 74 Rb 0.53095134776956 0.54335549618863 0.14883249948817 85.468 > 73 75 Rb 0.03095134776956 0.54335549618863 0.64883249948817 85.468 > 73 76 Rb 0.53095134776956 0.54335549618863 0.64883249948817 85.468 > 73 77 Rb 0.28095134776956 0.95664450381137 0.10116750051183 85.468 > 77 78 Rb 0.78095134776956 0.95664450381137 0.10116750051183 85.468 > 77 79 Rb 0.28095134776956 0.95664450381137 0.60116750051183 85.468 > 77 80 Rb 0.78095134776956 0.95664450381137 0.60116750051183 85.468 > 77 81 Rb 0.28095134776956 0.54335549618863 0.10116750051183 85.468 > 81 82 Rb 0.78095134776956 0.54335549618863 0.10116750051183 85.468 > 81 83 Rb 0.28095134776956 0.54335549618863 0.60116750051183 85.468 > 81 84 Rb 0.78095134776956 0.54335549618863 0.60116750051183 85.468 > 81 85 Rb 0.03095134776956 0.95664450381137 0.14883249948817 85.468 > 85 86 Rb 0.53095134776956 0.95664450381137 0.14883249948817 85.468 > 85 87 Rb 0.03095134776956 0.95664450381137 0.64883249948817 85.468 > 85 88 Rb 0.53095134776956 0.95664450381137 0.64883249948817 85.468 > 85 89 Rb 0.46904865223044 0.45664450381137 0.35116750051183 85.468 > 89 90 Rb 0.96904865223044 0.45664450381137 0.35116750051183 85.468 > 89 91 Rb 0.46904865223044 0.45664450381137 0.85116750051183 85.468 > 89 92 Rb 0.96904865223044 0.45664450381137 0.85116750051183 85.468 > 89 93 Rb 0.21904865223044 0.04335549618863 0.39883249948817 85.468 > 93 94 Rb 0.71904865223044 0.04335549618863 0.39883249948817 85.468 > 93 95 Rb 0.21904865223044 0.04335549618863 0.89883249948817 85.468 > 93 96 Rb 0.71904865223044 0.04335549618863 0.89883249948817 85.468 > 93 97 Rb 0.32032172405712 0.25000000000000 0.21196238095270 85.468 > 97 98 Rb 0.82032172405712 0.25000000000000 0.21196238095270 85.468 > 97 99 Rb 0.32032172405712 0.25000000000000 0.71196238095270 85.468 > 97 100 Rb 0.82032172405712 0.25000000000000 0.71196238095270 85.468 > 97 101 Rb 0.42967827594288 0.75000000000000 0.46196238095270 85.468 > 101 102 Rb 0.92967827594288 0.75000000000000 0.46196238095270 85.468 > 101 103 Rb 0.42967827594288 0.75000000000000 0.96196238095270 85.468 > 101 104 Rb 0.92967827594288 0.75000000000000 0.96196238095270 85.468 > 101 105 Rb 0.07032172405712 0.25000000000000 0.03803761904730 85.468 > 105 106 Rb 0.57032172405712 0.25000000000000 0.03803761904730 85.468 > 105 107 Rb 0.07032172405712 0.25000000000000 0.53803761904730 85.468 > 105 108 Rb 0.57032172405712 0.25000000000000 0.53803761904730 85.468 > 105 109 Rb 0.21904865223044 0.45664450381137 0.39883249948817 85.468 > 109 110 Rb 0.71904865223044 0.45664450381137 0.39883249948817 85.468 > 109 111 Rb 0.21904865223044 0.45664450381137 0.89883249948817 85.468 > 109 112 Rb 0.71904865223044 0.45664450381137 0.89883249948817 85.468 > 109 113 Sb 0.13808192644522 0.75000000000000 0.00871204020104 121.760 > 113 114 Sb 0.63808192644522 0.75000000000000 0.00871204020104 121.760 > 113 115 Sb 0.13808192644522 0.75000000000000 0.50871204020104 121.760 > 113 116 Sb 0.63808192644522 0.75000000000000 0.50871204020104 121.760 > 113 117 Sb 0.38808192644522 0.75000000000000 0.24128795979896 121.760 > 117 118 Sb 0.88808192644522 0.75000000000000 0.24128795979896 121.760 > 117 119 Sb 0.38808192644522 0.75000000000000 0.74128795979896 121.760 > 117 120 Sb 0.88808192644522 0.75000000000000 0.74128795979896 121.760 > 117 121 Sb 0.11191807355478 0.25000000000000 0.25871204020104 121.760 > 121 122 Sb 0.61191807355478 0.25000000000000 0.25871204020104 121.760 > 121 123 Sb 0.11191807355478 0.25000000000000 0.75871204020104 121.760 > 121 124 Sb 0.61191807355478 0.25000000000000 0.75871204020104 121.760 > 121 125 Sb 0.36191807355478 0.25000000000000 0.49128795979896 121.760 > 125 126 Sb 0.86191807355478 0.25000000000000 0.49128795979896 121.760 > 125 127 Sb 0.36191807355478 0.25000000000000 0.99128795979896 121.760 > 125 128 Sb 0.86191807355478 0.25000000000000 0.99128795979896 121.760 > 125----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.0019144 0.0000000 0.0000000 0.0000000 4.0274113 0.0000000 0.0000000 0.0000000 3.7142355-------------------------- Born effective charges -------------------------- 1 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 2 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 3 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 4 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 5 S -1.3617966 -0.2297968 -0.2720520 -0.3969263 -2.0441807 -0.2633502 -0.1808317 -0.2719277 -1.2378012 6 S -1.3617966 0.2297968 0.2720520 0.3969263 -2.0441807 -0.2633502 0.1808317 -0.2719277 -1.2378012 7 S -1.3617966 -0.2297968 0.2720520 -0.3969263 -2.0441807 0.2633502 0.1808317 0.2719277 -1.2378012 8 S -1.3617966 0.2297968 -0.2720520 0.3969263 -2.0441807 0.2633502 -0.1808317 0.2719277 -1.2378012 9 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 10 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 11 S -2.3904629 0.0000000 -0.4837405 0.0000000 -1.3645258 0.0000000 -0.3970138 0.0000000 -1.4693866 12 S -2.3904629 0.0000000 0.4837405 0.0000000 -1.3645258 0.0000000 0.3970138 0.0000000 -1.4693866 13 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 14 S -1.2447552 0.0000000 -0.3259472 0.0000000 -1.2426357 0.0000000 -0.1661915 0.0000000 -2.4590686 15 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 16 S -1.2447552 0.0000000 0.3259472 0.0000000 -1.2426357 0.0000000 0.1661915 0.0000000 -2.4590686 17 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 18 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 19 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 20 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 21 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 22 Rb 1.1510443 0.2645382 0.0205701 0.0135652 1.2527031 0.0617907 -0.0793347 0.1090298 1.1373536 23 Rb 1.1510443 -0.2645382 0.0205701 -0.0135652 1.2527031 -0.0617907 -0.0793347 -0.1090298 1.1373536 24 Rb 1.1510443 0.2645382 -0.0205701 0.0135652 1.2527031 -0.0617907 0.0793347 -0.1090298 1.1373536 25 Rb 1.4242529 0.0000000 -0.0288615 0.0000000 1.2347590 0.0000000 0.1048398 0.0000000 1.4303178 26 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 27 Rb 1.4242529 0.0000000 0.0288615 0.0000000 1.2347590 0.0000000 -0.1048398 0.0000000 1.4303178 28 Rb 1.1510443 -0.2645382 -0.0205701 -0.0135652 1.2527031 0.0617907 0.0793347 0.1090298 1.1373536 29 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328 30 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 31 Sb 2.6324699 0.0000000 -0.2311356 0.0000000 2.9553579 0.0000000 -0.0729322 0.0000000 2.6990328 32 Sb 2.6324699 0.0000000 0.2311356 0.0000000 2.9553579 0.0000000 0.0729322 0.0000000 2.6990328----------------------------------------------------------------------------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): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 5 5 5 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 283, Lambda: 0.08Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/27) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 10.614 ( 0.000 0.000 0.000) 0.000 10.619 ( 0.000 0.000 0.000) 0.000 10.669 ( 0.000 0.000 0.000) 0.000 10.697 ( 0.000 0.000 0.000) 0.000 11.033 ( 0.000 0.000 0.000) 0.000 11.047 ( 0.000 0.000 0.000) 0.000 11.074 ( 0.000 0.000 0.000) 0.000 11.145 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.172 ( 0.000 0.000 0.000) 0.000 11.181 ( 0.000 0.000 0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 11.347 ( 0.000 0.000 0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.496 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/27) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.293 ( 14.054 0.000 0.000) 14.054 0.395 ( 18.168 0.000 0.000) 18.168 0.594 ( 27.226 0.000 0.000) 27.226 0.890 ( 1.600 0.000 0.000) 1.600 0.949 ( 0.528 0.000 0.000) 0.528 1.085 ( -2.599 0.000 0.000) 2.599 1.111 ( -9.049 0.000 0.000) 9.049 1.126 ( -1.331 0.000 0.000) 1.331 1.155 ( 8.859 0.000 0.000) 8.859 1.171 ( -3.232 0.000 0.000) 3.232 1.232 ( 2.252 0.000 0.000) 2.252 1.236 ( -2.447 0.000 0.000) 2.447 1.276 ( 2.199 0.000 0.000) 2.199 1.409 ( -2.382 0.000 0.000) 2.382 1.429 ( 4.827 0.000 0.000) 4.827 1.431 ( -2.210 0.000 0.000) 2.210 1.453 ( 4.313 0.000 0.000) 4.313 1.506 ( 2.476 0.000 0.000) 2.476 1.507 ( -5.319 0.000 0.000) 5.319 1.567 ( -2.345 0.000 0.000) 2.345 1.639 ( 3.581 0.000 0.000) 3.581 1.736 ( 1.949 0.000 0.000) 1.949 1.785 ( 0.364 0.000 0.000) 0.364 1.786 ( -0.251 0.000 0.000) 0.251 1.838 ( -1.795 0.000 0.000) 1.795 1.857 ( 2.021 0.000 0.000) 2.021 1.914 ( -1.309 0.000 0.000) 1.309 1.958 ( -1.778 0.000 0.000) 1.778 2.000 ( 3.832 0.000 0.000) 3.832 2.016 ( -2.373 0.000 0.000) 2.373 2.026 ( 1.233 0.000 0.000) 1.233 2.033 ( 3.512 0.000 0.000) 3.512 2.042 ( 1.784 0.000 0.000) 1.784 2.096 ( 1.438 0.000 0.000) 1.438 2.159 ( -8.358 0.000 0.000) 8.358 2.317 ( -2.804 0.000 0.000) 2.804 2.335 ( -3.563 0.000 0.000) 3.563 2.384 ( -1.353 0.000 0.000) 1.353 2.390 ( 1.683 0.000 0.000) 1.683 2.436 ( -1.675 0.000 0.000) 1.675 2.498 ( -0.924 0.000 0.000) 0.924 2.502 ( 0.232 0.000 0.000) 0.232 2.554 ( 2.205 0.000 0.000) 2.205 2.565 ( -3.097 0.000 0.000) 3.097 2.595 ( 0.006 0.000 0.000) 0.006 2.642 ( 0.286 0.000 0.000) 0.286 2.772 ( -1.860 0.000 0.000) 1.860 2.840 ( -5.205 0.000 0.000) 5.205 2.864 ( 0.622 0.000 0.000) 0.622 2.881 ( 1.088 0.000 0.000) 1.088 2.923 ( -0.235 0.000 0.000) 0.235 2.941 ( -1.095 0.000 0.000) 1.095 3.072 ( 1.836 0.000 0.000) 1.836 3.084 ( 2.642 0.000 0.000) 2.642 3.145 ( 0.963 0.000 0.000) 0.963 3.197 ( 1.450 0.000 0.000) 1.450 3.215 ( -0.509 0.000 0.000) 0.509 3.220 ( -0.284 0.000 0.000) 0.284 3.229 ( -1.214 0.000 0.000) 1.214 3.358 ( -1.834 0.000 0.000) 1.834 4.398 ( 1.032 0.000 0.000) 1.032 4.455 ( 2.246 0.000 0.000) 2.246 4.471 ( -0.610 0.000 0.000) 0.610 4.509 ( -0.205 0.000 0.000) 0.205 4.560 ( 1.700 0.000 0.000) 1.700 4.560 ( -1.700 0.000 0.000) 1.700 4.623 ( -1.747 0.000 0.000) 1.747 4.652 ( 0.474 0.000 0.000) 0.474 4.966 ( 0.092 0.000 0.000) 0.092 5.046 ( -1.921 0.000 0.000) 1.921 5.061 ( 1.350 0.000 0.000) 1.350 5.130 ( 3.907 0.000 0.000) 3.907 5.159 ( -0.228 0.000 0.000) 0.228 5.165 ( 0.043 0.000 0.000) 0.043 5.214 ( 1.752 0.000 0.000) 1.752 5.214 ( -0.857 0.000 0.000) 0.857 5.287 ( -0.385 0.000 0.000) 0.385 5.484 ( -3.761 0.000 0.000) 3.761 5.543 ( -0.080 0.000 0.000) 0.080 5.571 ( -1.183 0.000 0.000) 1.183 10.615 ( 0.058 0.000 0.000) 0.058 10.618 ( -0.093 0.000 0.000) 0.093 10.671 ( 0.248 0.000 0.000) 0.248 10.718 ( -0.842 0.000 0.000) 0.842 11.035 ( 0.142 0.000 0.000) 0.142 11.043 ( -0.324 0.000 0.000) 0.324 11.138 ( -0.499 0.000 0.000) 0.499 11.154 ( 0.333 0.000 0.000) 0.333 11.164 ( -1.272 0.000 0.000) 1.272 11.173 ( 0.006 0.000 0.000) 0.006 11.239 ( 0.290 0.000 0.000) 0.290 11.255 ( -0.374 0.000 0.000) 0.374 11.362 ( 1.183 0.000 0.000) 1.183 11.473 ( -1.221 0.000 0.000) 1.221 11.521 ( 2.218 0.000 0.000) 2.218 11.681 ( -1.403 0.000 0.000) 1.403======================= Grid point 2 (3/27) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( 14.028 0.000 0.000) 14.028 0.748 ( 15.018 0.000 0.000) 15.018 0.874 ( -12.781 0.000 0.000) 12.781 0.932 ( 1.361 0.000 0.000) 1.361 0.956 ( -0.005 0.000 0.000) 0.005 1.010 ( -7.251 0.000 0.000) 7.251 1.080 ( -1.748 0.000 0.000) 1.748 1.098 ( -1.299 0.000 0.000) 1.299 1.109 ( 19.820 0.000 0.000) 19.820 1.203 ( 0.072 0.000 0.000) 0.072 1.275 ( -6.909 0.000 0.000) 6.909 1.276 ( 0.976 0.000 0.000) 0.976 1.329 ( 3.236 0.000 0.000) 3.236 1.343 ( 5.881 0.000 0.000) 5.881 1.423 ( 2.410 0.000 0.000) 2.410 1.449 ( -3.274 0.000 0.000) 3.274 1.504 ( 2.491 0.000 0.000) 2.491 1.526 ( 1.516 0.000 0.000) 1.516 1.541 ( -1.435 0.000 0.000) 1.435 1.566 ( -8.635 0.000 0.000) 8.635 1.605 ( 6.884 0.000 0.000) 6.884 1.749 ( -5.104 0.000 0.000) 5.104 1.780 ( -0.370 0.000 0.000) 0.370 1.791 ( -1.897 0.000 0.000) 1.897 1.802 ( 3.011 0.000 0.000) 3.011 1.908 ( -6.050 0.000 0.000) 6.050 1.914 ( 1.698 0.000 0.000) 1.698 1.925 ( 3.740 0.000 0.000) 3.740 1.978 ( 3.458 0.000 0.000) 3.458 1.979 ( -4.060 0.000 0.000) 4.060 2.019 ( -4.043 0.000 0.000) 4.043 2.041 ( -0.381 0.000 0.000) 0.381 2.096 ( 4.108 0.000 0.000) 4.108 2.108 ( 2.683 0.000 0.000) 2.683 2.174 ( 2.868 0.000 0.000) 2.868 2.249 ( -4.361 0.000 0.000) 4.361 2.294 ( 1.515 0.000 0.000) 1.515 2.349 ( -2.127 0.000 0.000) 2.127 2.407 ( -0.534 0.000 0.000) 0.534 2.435 ( 2.523 0.000 0.000) 2.523 2.447 ( -4.216 0.000 0.000) 4.216 2.485 ( -1.832 0.000 0.000) 1.832 2.517 ( -0.066 0.000 0.000) 0.066 2.537 ( -1.581 0.000 0.000) 1.581 2.651 ( 3.253 0.000 0.000) 3.253 2.654 ( 1.470 0.000 0.000) 1.470 2.718 ( -3.065 0.000 0.000) 3.065 2.721 ( -5.080 0.000 0.000) 5.080 2.884 ( 1.208 0.000 0.000) 1.208 2.904 ( 0.929 0.000 0.000) 0.929 2.911 ( -1.230 0.000 0.000) 1.230 2.918 ( -0.599 0.000 0.000) 0.599 3.116 ( 1.961 0.000 0.000) 1.961 3.131 ( 1.143 0.000 0.000) 1.143 3.171 ( 1.352 0.000 0.000) 1.352 3.198 ( -1.118 0.000 0.000) 1.118 3.204 ( -0.799 0.000 0.000) 0.799 3.209 ( -0.774 0.000 0.000) 0.774 3.243 ( 2.768 0.000 0.000) 2.768 3.306 ( -2.974 0.000 0.000) 2.974 4.425 ( 1.395 0.000 0.000) 1.395 4.452 ( -1.140 0.000 0.000) 1.140 4.513 ( 0.545 0.000 0.000) 0.545 4.513 ( 3.038 0.000 0.000) 3.038 4.530 ( -1.129 0.000 0.000) 1.129 4.575 ( -2.724 0.000 0.000) 2.724 4.601 ( 2.112 0.000 0.000) 2.112 4.641 ( -1.454 0.000 0.000) 1.454 4.975 ( 0.870 0.000 0.000) 0.870 5.004 ( -1.850 0.000 0.000) 1.850 5.103 ( 2.343 0.000 0.000) 2.343 5.144 ( -1.355 0.000 0.000) 1.355 5.170 ( 0.415 0.000 0.000) 0.415 5.183 ( -0.630 0.000 0.000) 0.630 5.249 ( 1.478 0.000 0.000) 1.478 5.250 ( 5.729 0.000 0.000) 5.729 5.274 ( -0.889 0.000 0.000) 0.889 5.378 ( -5.970 0.000 0.000) 5.970 5.541 ( -0.026 0.000 0.000) 0.026 5.548 ( -0.791 0.000 0.000) 0.791 10.615 ( -0.126 0.000 0.000) 0.126 10.615 ( -0.121 0.000 0.000) 0.121 10.682 ( 0.748 0.000 0.000) 0.748 10.699 ( -0.862 0.000 0.000) 0.862 11.036 ( -0.041 0.000 0.000) 0.041 11.037 ( -0.193 0.000 0.000) 0.193 11.131 ( -0.033 0.000 0.000) 0.033 11.140 ( -0.838 0.000 0.000) 0.838 11.163 ( 0.436 0.000 0.000) 0.436 11.170 ( -0.248 0.000 0.000) 0.248 11.243 ( 0.161 0.000 0.000) 0.161 11.248 ( -0.317 0.000 0.000) 0.317 11.396 ( 1.956 0.000 0.000) 1.956 11.439 ( -1.948 0.000 0.000) 1.948 11.579 ( 3.005 0.000 0.000) 3.005 11.639 ( -2.541 0.000 0.000) 2.541======================= Grid point 5 (4/27) =======================q-point: ( 0.00 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.253 ( 0.000 14.373 0.000) 14.373 0.331 ( 0.000 17.934 0.000) 17.934 0.511 ( 0.000 27.099 0.000) 27.099 0.905 ( 0.000 2.983 0.000) 2.983 0.991 ( 0.000 5.073 0.000) 5.073 1.034 ( 0.000 -12.020 0.000) 12.020 1.035 ( 0.000 -0.084 0.000) 0.084 1.112 ( 0.000 -1.027 0.000) 1.027 1.143 ( 0.000 -8.791 0.000) 8.791 1.214 ( 0.000 -4.135 0.000) 4.135 1.248 ( 0.000 1.887 0.000) 1.887 1.340 ( 0.000 0.864 0.000) 0.864 1.346 ( 0.000 6.095 0.000) 6.095 1.371 ( 0.000 0.513 0.000) 0.513 1.384 ( 0.000 -2.686 0.000) 2.686 1.393 ( 0.000 1.780 0.000) 1.780 1.486 ( 0.000 0.218 0.000) 0.218 1.508 ( 0.000 1.209 0.000) 1.209 1.565 ( 0.000 -3.491 0.000) 3.491 1.590 ( 0.000 -2.103 0.000) 2.103 1.597 ( 0.000 3.990 0.000) 3.990 1.754 ( 0.000 -1.874 0.000) 1.874 1.757 ( 0.000 4.145 0.000) 4.145 1.840 ( 0.000 -0.444 0.000) 0.444 1.865 ( 0.000 -8.380 0.000) 8.380 1.881 ( 0.000 2.141 0.000) 2.141 1.885 ( 0.000 2.158 0.000) 2.158 1.933 ( 0.000 -0.220 0.000) 0.220 1.967 ( 0.000 0.779 0.000) 0.779 1.971 ( 0.000 -1.876 0.000) 1.876 2.011 ( 0.000 2.667 0.000) 2.667 2.036 ( 0.000 0.194 0.000) 0.194 2.038 ( 0.000 2.213 0.000) 2.213 2.103 ( 0.000 -0.620 0.000) 0.620 2.246 ( 0.000 -2.191 0.000) 2.191 2.336 ( 0.000 -2.338 0.000) 2.338 2.351 ( 0.000 -2.367 0.000) 2.367 2.394 ( 0.000 -1.025 0.000) 1.025 2.407 ( 0.000 -4.900 0.000) 4.900 2.487 ( 0.000 -4.792 0.000) 4.792 2.493 ( 0.000 0.534 0.000) 0.534 2.513 ( 0.000 2.300 0.000) 2.300 2.519 ( 0.000 0.388 0.000) 0.388 2.590 ( 0.000 2.370 0.000) 2.370 2.610 ( 0.000 -0.325 0.000) 0.325 2.610 ( 0.000 -1.278 0.000) 1.278 2.634 ( 0.000 1.502 0.000) 1.502 2.760 ( 0.000 -3.236 0.000) 3.236 2.882 ( 0.000 2.113 0.000) 2.113 2.888 ( 0.000 1.778 0.000) 1.778 2.946 ( 0.000 -0.475 0.000) 0.475 2.946 ( 0.000 1.697 0.000) 1.697 3.062 ( 0.000 1.139 0.000) 1.139 3.072 ( 0.000 1.788 0.000) 1.788 3.122 ( 0.000 -2.281 0.000) 2.281 3.152 ( 0.000 1.103 0.000) 1.103 3.218 ( 0.000 0.104 0.000) 0.104 3.235 ( 0.000 3.108 0.000) 3.108 3.310 ( 0.000 0.041 0.000) 0.041 3.362 ( 0.000 -1.772 0.000) 1.772 4.399 ( 0.000 1.391 0.000) 1.391 4.478 ( 0.000 0.154 0.000) 0.154 4.509 ( 0.000 -0.546 0.000) 0.546 4.515 ( 0.000 0.355 0.000) 0.355 4.537 ( 0.000 -0.135 0.000) 0.135 4.571 ( 0.000 -4.170 0.000) 4.170 4.602 ( 0.000 1.515 0.000) 1.515 4.676 ( 0.000 0.835 0.000) 0.835 4.970 ( 0.000 0.502 0.000) 0.502 5.029 ( 0.000 -1.494 0.000) 1.494 5.079 ( 0.000 0.920 0.000) 0.920 5.109 ( 0.000 1.871 0.000) 1.871 5.128 ( 0.000 0.489 0.000) 0.489 5.168 ( 0.000 -1.084 0.000) 1.084 5.183 ( 0.000 -0.637 0.000) 0.637 5.205 ( 0.000 -1.608 0.000) 1.608 5.325 ( 0.000 3.147 0.000) 3.147 5.522 ( 0.000 -2.321 0.000) 2.321 5.536 ( 0.000 1.094 0.000) 1.094 5.598 ( 0.000 -0.584 0.000) 0.584 10.622 ( 0.000 0.825 0.000) 0.825 10.622 ( 0.000 0.412 0.000) 0.412 10.664 ( 0.000 -0.600 0.000) 0.600 10.689 ( 0.000 -0.888 0.000) 0.888 11.039 ( 0.000 0.645 0.000) 0.645 11.070 ( 0.000 2.362 0.000) 2.362 11.072 ( 0.000 -0.252 0.000) 0.252 11.156 ( 0.000 1.221 0.000) 1.221 11.173 ( 0.000 0.025 0.000) 0.025 11.183 ( 0.000 0.158 0.000) 0.158 11.222 ( 0.000 -1.090 0.000) 1.090 11.310 ( 0.000 -3.317 0.000) 3.317 11.361 ( 0.000 1.156 0.000) 1.156 11.475 ( 0.000 -2.197 0.000) 2.197 11.526 ( 0.000 3.624 0.000) 3.624 11.727 ( 0.000 -2.175 0.000) 2.175======================= Grid point 6 (5/27) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.391 ( 10.791 9.584 0.000) 14.433 0.414 ( 12.438 6.518 0.000) 14.043 0.794 ( 16.794 14.907 0.000) 22.456 0.916 ( 0.875 2.369 0.000) 2.525 1.007 ( 2.629 4.015 0.000) 4.799 1.027 ( -0.774 -3.867 0.000) 3.944 1.068 ( 2.264 -8.922 0.000) 9.204 1.098 ( -3.386 -2.312 0.000) 4.100 1.141 ( 1.362 -1.273 0.000) 1.865 1.146 ( -8.248 1.968 0.000) 8.480 1.223 ( 0.446 -2.843 0.000) 2.878 1.273 ( -3.898 1.391 0.000) 4.139 1.311 ( 0.688 6.533 0.000) 6.569 1.379 ( 2.351 -0.874 0.000) 2.509 1.434 ( 1.159 -1.259 0.000) 1.711 1.443 ( 3.718 -1.651 0.000) 4.068 1.468 ( -0.823 -2.912 0.000) 3.026 1.488 ( 0.032 4.852 0.000) 4.852 1.532 ( -1.029 1.122 0.000) 1.522 1.605 ( -1.426 3.613 0.000) 3.884 1.648 ( 1.787 0.624 0.000) 1.893 1.734 ( 0.301 -4.567 0.000) 4.577 1.769 ( 1.503 3.291 0.000) 3.618 1.806 ( -1.261 0.422 0.000) 1.330 1.847 ( -3.492 0.574 0.000) 3.538 1.862 ( 1.967 0.809 0.000) 2.127 1.916 ( -1.009 0.091 0.000) 1.013 1.940 ( 2.845 -5.274 0.000) 5.993 1.972 ( -1.425 1.094 0.000) 1.797 2.009 ( 2.368 -0.939 0.000) 2.547 2.021 ( 1.834 -0.844 0.000) 2.019 2.030 ( -0.442 0.239 0.000) 0.502 2.057 ( 1.931 0.267 0.000) 1.949 2.091 ( -1.341 -0.896 0.000) 1.612 2.141 ( -7.312 -0.232 0.000) 7.315 2.293 ( -2.409 -1.821 0.000) 3.020 2.328 ( -2.570 -1.055 0.000) 2.778 2.356 ( 0.475 -0.849 0.000) 0.973 2.409 ( -0.132 0.210 0.000) 0.248 2.449 ( -0.185 1.386 0.000) 1.398 2.496 ( 2.876 -1.501 0.000) 3.244 2.511 ( -1.271 2.112 0.000) 2.465 2.552 ( 1.202 -0.362 0.000) 1.255 2.592 ( -1.309 -0.815 0.000) 1.542 2.606 ( -2.374 3.435 0.000) 4.176 2.611 ( 0.683 -1.765 0.000) 1.892 2.728 ( -0.647 -4.634 0.000) 4.679 2.781 ( 0.472 -2.610 0.000) 2.652 2.885 ( 0.331 1.844 0.000) 1.874 2.899 ( 0.905 1.651 0.000) 1.883 2.943 ( -0.662 0.491 0.000) 0.824 2.948 ( 0.220 0.183 0.000) 0.287 3.067 ( 0.561 -0.005 0.000) 0.561 3.084 ( 1.422 0.468 0.000) 1.496 3.132 ( 0.695 -3.473 0.000) 3.542 3.163 ( 0.887 0.583 0.000) 1.061 3.215 ( -0.340 0.250 0.000) 0.422 3.238 ( -0.401 2.347 0.000) 2.381 3.279 ( -1.643 1.795 0.000) 2.433 3.343 ( -1.618 -1.585 0.000) 2.265 4.409 ( 0.898 1.228 0.000) 1.521 4.469 ( -0.189 0.348 0.000) 0.396 4.490 ( -0.343 1.982 0.000) 2.012 4.506 ( -0.036 -0.295 0.000) 0.297 4.548 ( 1.221 -0.943 0.000) 1.542 4.552 ( -1.259 -1.950 0.000) 2.321 4.601 ( -0.642 -0.160 0.000) 0.662 4.665 ( -1.126 0.256 0.000) 1.155 4.971 ( 0.162 0.586 0.000) 0.608 5.042 ( 1.264 -1.663 0.000) 2.089 5.045 ( -1.638 0.482 0.000) 1.708 5.132 ( -0.982 -1.407 0.000) 1.716 5.148 ( 3.522 1.464 0.000) 3.814 5.181 ( 2.426 0.722 0.000) 2.531 5.204 ( 0.014 -0.815 0.000) 0.815 5.238 ( 1.439 0.956 0.000) 1.728 5.318 ( -0.634 3.069 0.000) 3.133 5.465 ( -3.551 0.067 0.000) 3.551 5.521 ( -0.135 -2.384 0.000) 2.388 5.580 ( -2.596 -0.464 0.000) 2.637 10.623 ( -0.009 0.484 0.000) 0.484 10.623 ( 0.122 0.867 0.000) 0.876 10.666 ( 0.271 -0.552 0.000) 0.615 10.702 ( 0.046 -1.357 0.000) 1.358 11.044 ( 0.364 0.866 0.000) 0.939 11.066 ( -0.331 2.386 0.000) 2.409 11.106 ( 1.971 -2.237 0.000) 2.981 11.148 ( -0.611 1.131 0.000) 1.286 11.163 ( -1.110 0.082 0.000) 1.113 11.175 ( -0.365 -0.055 0.000) 0.369 11.224 ( 0.165 -1.364 0.000) 1.374 11.279 ( -1.834 -0.785 0.000) 1.995 11.378 ( 1.450 1.463 0.000) 2.060 11.499 ( 2.161 -2.247 0.000) 3.118 11.505 ( -1.681 3.290 0.000) 3.695 11.675 ( -2.867 -1.165 0.000) 3.095======================= Grid point 7 (6/27) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 12.802 5.897 0.000) 14.095 0.724 ( 14.730 -1.784 0.000) 14.837 0.907 ( -10.594 2.893 0.000) 10.982 0.941 ( 1.427 -0.391 0.000) 1.479 0.961 ( -0.769 -0.720 0.000) 1.053 0.975 ( -6.726 -3.490 0.000) 7.578 1.052 ( -1.749 -0.593 0.000) 1.847 1.054 ( -3.625 0.325 0.000) 3.640 1.135 ( 3.107 -6.758 0.000) 7.438 1.196 ( 0.231 0.374 0.000) 0.439 1.246 ( 10.985 6.574 0.000) 12.802 1.297 ( 4.376 -0.876 0.000) 4.462 1.372 ( -2.236 -3.454 0.000) 4.115 1.374 ( 0.897 4.320 0.000) 4.412 1.437 ( -0.395 2.826 0.000) 2.853 1.442 ( 2.850 1.500 0.000) 3.221 1.515 ( 0.584 -0.736 0.000) 0.939 1.531 ( 1.673 0.045 0.000) 1.674 1.542 ( -0.292 1.223 0.000) 1.258 1.596 ( -6.131 3.206 0.000) 6.919 1.605 ( 3.947 1.841 0.000) 4.355 1.728 ( -6.004 0.097 0.000) 6.005 1.756 ( 1.478 -3.000 0.000) 3.344 1.798 ( -1.640 -1.837 0.000) 2.463 1.816 ( 3.400 1.444 0.000) 3.694 1.900 ( -0.966 -1.535 0.000) 1.813 1.913 ( 2.447 -0.967 0.000) 2.631 1.955 ( -2.667 4.080 0.000) 4.875 1.970 ( -2.664 -0.395 0.000) 2.693 1.984 ( -2.842 0.417 0.000) 2.872 2.007 ( 2.047 -3.208 0.000) 3.805 2.020 ( -0.441 0.306 0.000) 0.537 2.072 ( 0.479 -3.382 0.000) 3.416 2.085 ( -0.278 -2.397 0.000) 2.414 2.124 ( 4.532 -3.312 0.000) 5.613 2.227 ( -4.682 -2.506 0.000) 5.311 2.332 ( 4.730 4.005 0.000) 6.198 2.397 ( 2.060 0.533 0.000) 2.127 2.424 ( 0.861 0.692 0.000) 1.105 2.430 ( -1.209 2.535 0.000) 2.808 2.470 ( -3.227 3.718 0.000) 4.923 2.495 ( -2.442 1.080 0.000) 2.670 2.540 ( -1.959 2.733 0.000) 3.362 2.545 ( -1.566 0.478 0.000) 1.638 2.626 ( 4.053 -2.548 0.000) 4.787 2.650 ( 2.601 -0.399 0.000) 2.632 2.691 ( -2.360 -2.698 0.000) 3.584 2.727 ( -4.132 0.653 0.000) 4.183 2.899 ( 1.049 1.259 0.000) 1.639 2.920 ( 0.994 1.505 0.000) 1.804 2.923 ( -1.101 0.565 0.000) 1.237 2.939 ( -0.804 1.608 0.000) 1.798 3.087 ( 1.333 -1.922 0.000) 2.339 3.110 ( -0.083 -2.020 0.000) 2.021 3.148 ( 1.294 -3.622 0.000) 3.846 3.174 ( -0.364 -2.124 0.000) 2.155 3.205 ( -0.241 1.598 0.000) 1.616 3.213 ( -0.991 1.623 0.000) 1.902 3.274 ( 0.731 1.375 0.000) 1.557 3.303 ( -1.919 -0.522 0.000) 1.989 4.432 ( 1.244 0.891 0.000) 1.530 4.457 ( -1.011 0.570 0.000) 1.161 4.508 ( 0.987 -0.179 0.000) 1.003 4.526 ( 2.188 0.806 0.000) 2.331 4.528 ( -1.039 -0.674 0.000) 1.239 4.572 ( -1.926 0.021 0.000) 1.927 4.581 ( 1.916 -1.889 0.000) 2.690 4.628 ( -2.309 -1.194 0.000) 2.599 4.982 ( 0.929 0.797 0.000) 1.224 5.010 ( -1.642 0.764 0.000) 1.811 5.079 ( 2.055 -2.139 0.000) 2.966 5.115 ( -1.114 -2.276 0.000) 2.534 5.200 ( 0.428 1.555 0.000) 1.613 5.208 ( -0.050 3.043 0.000) 3.044 5.246 ( 3.768 -0.168 0.000) 3.772 5.255 ( 0.955 0.689 0.000) 1.178 5.307 ( 0.514 3.133 0.000) 3.175 5.386 ( -4.636 0.777 0.000) 4.701 5.517 ( -0.116 -2.565 0.000) 2.568 5.527 ( -1.522 -2.233 0.000) 2.703 10.622 ( -0.009 0.756 0.000) 0.756 10.623 ( -0.103 0.938 0.000) 0.944 10.676 ( 0.707 -0.591 0.000) 0.921 10.692 ( -0.728 -0.756 0.000) 1.050 11.051 ( 0.307 1.512 0.000) 1.543 11.058 ( -0.385 2.179 0.000) 2.212 11.137 ( -0.095 0.485 0.000) 0.494 11.140 ( 1.129 -1.555 0.000) 1.922 11.141 ( -0.694 0.314 0.000) 0.762 11.162 ( -0.869 -0.925 0.000) 1.269 11.231 ( 0.593 -1.154 0.000) 1.298 11.249 ( -1.101 -0.614 0.000) 1.261 11.417 ( 2.148 1.953 0.000) 2.903 11.463 ( -2.179 2.465 0.000) 3.290 11.556 ( 2.966 -2.360 0.000) 3.790 11.617 ( -2.805 -2.176 0.000) 3.550======================= Grid point 10 (7/27) =======================q-point: ( 0.00 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( 0.000 15.044 0.000) 15.044 0.641 ( 0.000 16.066 0.000) 16.066 0.790 ( 0.000 -14.548 0.000) 14.548 0.875 ( 0.000 -2.017 0.000) 2.017 0.971 ( 0.000 4.387 0.000) 4.387 1.011 ( 0.000 7.832 0.000) 7.832 1.059 ( 0.000 -4.768 0.000) 4.768 1.069 ( 0.000 3.372 0.000) 3.372 1.094 ( 0.000 4.337 0.000) 4.337 1.135 ( 0.000 -3.822 0.000) 3.822 1.287 ( 0.000 2.066 0.000) 2.066 1.340 ( 0.000 -2.427 0.000) 2.427 1.351 ( 0.000 1.112 0.000) 1.112 1.404 ( 0.000 2.675 0.000) 2.675 1.423 ( 0.000 1.750 0.000) 1.750 1.425 ( 0.000 1.120 0.000) 1.120 1.454 ( 0.000 -6.965 0.000) 6.965 1.459 ( 0.000 -5.113 0.000) 5.113 1.544 ( 0.000 -0.715 0.000) 0.715 1.562 ( 0.000 4.348 0.000) 4.348 1.618 ( 0.000 -1.172 0.000) 1.172 1.619 ( 0.000 -9.244 0.000) 9.244 1.807 ( 0.000 1.050 0.000) 1.050 1.828 ( 0.000 -0.908 0.000) 0.908 1.867 ( 0.000 5.756 0.000) 5.756 1.915 ( 0.000 1.021 0.000) 1.021 1.925 ( 0.000 -0.779 0.000) 0.779 1.932 ( 0.000 -2.020 0.000) 2.020 1.938 ( 0.000 3.079 0.000) 3.079 1.969 ( 0.000 -0.532 0.000) 0.532 2.039 ( 0.000 0.736 0.000) 0.736 2.053 ( 0.000 0.853 0.000) 0.853 2.072 ( 0.000 1.609 0.000) 1.609 2.095 ( 0.000 -0.722 0.000) 0.722 2.224 ( 0.000 0.323 0.000) 0.323 2.269 ( 0.000 -4.531 0.000) 4.531 2.316 ( 0.000 -1.021 0.000) 1.021 2.329 ( 0.000 -2.624 0.000) 2.624 2.376 ( 0.000 -0.046 0.000) 0.046 2.409 ( 0.000 -3.474 0.000) 3.474 2.502 ( 0.000 0.616 0.000) 0.616 2.514 ( 0.000 -0.571 0.000) 0.571 2.573 ( 0.000 3.755 0.000) 3.755 2.600 ( 0.000 -0.181 0.000) 0.181 2.602 ( 0.000 -0.381 0.000) 0.381 2.631 ( 0.000 -2.034 0.000) 2.034 2.639 ( 0.000 2.879 0.000) 2.879 2.694 ( 0.000 -3.443 0.000) 3.443 2.915 ( 0.000 1.002 0.000) 1.002 2.915 ( 0.000 1.074 0.000) 1.074 2.951 ( 0.000 0.826 0.000) 0.826 2.963 ( 0.000 -0.107 0.000) 0.107 3.093 ( 0.000 2.319 0.000) 2.319 3.094 ( 0.000 0.511 0.000) 0.511 3.098 ( 0.000 -0.401 0.000) 0.401 3.138 ( 0.000 -2.266 0.000) 2.266 3.254 ( 0.000 3.377 0.000) 3.377 3.283 ( 0.000 2.040 0.000) 2.040 3.306 ( 0.000 -0.646 0.000) 0.646 3.316 ( 0.000 -3.169 0.000) 3.169 4.436 ( 0.000 2.755 0.000) 2.755 4.484 ( 0.000 0.525 0.000) 0.525 4.497 ( 0.000 -0.754 0.000) 0.754 4.497 ( 0.000 -3.874 0.000) 3.874 4.523 ( 0.000 0.527 0.000) 0.527 4.532 ( 0.000 -0.408 0.000) 0.408 4.637 ( 0.000 2.137 0.000) 2.137 4.671 ( 0.000 -1.305 0.000) 1.305 4.983 ( 0.000 0.895 0.000) 0.895 5.003 ( 0.000 -1.294 0.000) 1.294 5.102 ( 0.000 1.583 0.000) 1.583 5.130 ( 0.000 -1.039 0.000) 1.039 5.144 ( 0.000 1.893 0.000) 1.893 5.153 ( 0.000 0.258 0.000) 0.258 5.168 ( 0.000 -0.972 0.000) 0.972 5.176 ( 0.000 -1.646 0.000) 1.646 5.392 ( 0.000 4.049 0.000) 4.049 5.465 ( 0.000 -3.817 0.000) 3.817 5.560 ( 0.000 1.402 0.000) 1.402 5.583 ( 0.000 -1.107 0.000) 1.107 10.633 ( 0.000 0.797 0.000) 0.797 10.642 ( 0.000 1.341 0.000) 1.341 10.649 ( 0.000 -0.911 0.000) 0.911 10.667 ( 0.000 -1.379 0.000) 1.379 11.053 ( 0.000 0.765 0.000) 0.765 11.065 ( 0.000 -0.530 0.000) 0.530 11.122 ( 0.000 3.030 0.000) 3.030 11.164 ( 0.000 -1.346 0.000) 1.346 11.187 ( 0.000 0.472 0.000) 0.472 11.190 ( 0.000 2.566 0.000) 2.566 11.201 ( 0.000 -1.048 0.000) 1.048 11.246 ( 0.000 -3.501 0.000) 3.501 11.388 ( 0.000 1.780 0.000) 1.780 11.428 ( 0.000 -2.635 0.000) 2.635 11.600 ( 0.000 4.239 0.000) 4.239 11.673 ( 0.000 -3.696 0.000) 3.696======================= Grid point 11 (8/27) =======================q-point: ( 0.20 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 7.036 12.881 0.000) 14.677 0.606 ( 1.102 12.783 0.000) 12.831 0.828 ( -2.555 -10.378 0.000) 10.688 0.836 ( 4.065 -12.460 0.000) 13.106 0.984 ( 0.030 2.266 0.000) 2.266 1.005 ( -2.618 -0.363 0.000) 2.643 1.123 ( 0.924 -0.385 0.000) 1.001 1.125 ( 4.885 7.862 0.000) 9.256 1.154 ( 3.159 -3.741 0.000) 4.897 1.170 ( 6.085 5.708 0.000) 8.343 1.207 ( -4.750 6.207 0.000) 7.816 1.286 ( -6.066 -0.915 0.000) 6.135 1.354 ( -3.296 -0.229 0.000) 3.304 1.397 ( -0.062 2.544 0.000) 2.545 1.414 ( 2.768 -2.323 0.000) 3.614 1.419 ( -0.353 -0.539 0.000) 0.644 1.430 ( 3.846 -0.066 0.000) 3.846 1.499 ( 3.242 -5.429 0.000) 6.323 1.584 ( 0.758 5.233 0.000) 5.287 1.639 ( 4.170 -2.325 0.000) 4.774 1.648 ( 1.714 -1.383 0.000) 2.202 1.651 ( 2.341 -1.143 0.000) 2.605 1.799 ( -0.397 -0.304 0.000) 0.500 1.826 ( 1.705 -3.158 0.000) 3.589 1.831 ( -2.932 2.942 0.000) 4.154 1.860 ( -4.121 0.556 0.000) 4.158 1.903 ( -2.183 -0.378 0.000) 2.215 1.931 ( -0.631 4.104 0.000) 4.152 1.953 ( 0.382 -4.096 0.000) 4.114 1.995 ( 1.657 -1.765 0.000) 2.421 2.013 ( -2.559 1.045 0.000) 2.764 2.027 ( -0.729 -0.184 0.000) 0.752 2.052 ( -0.527 -0.471 0.000) 0.706 2.061 ( -3.145 -1.643 0.000) 3.549 2.188 ( -3.170 4.248 0.000) 5.301 2.256 ( -2.655 -2.805 0.000) 3.862 2.327 ( 2.364 2.230 0.000) 3.250 2.364 ( 0.481 1.424 0.000) 1.503 2.394 ( -0.151 -1.561 0.000) 1.568 2.409 ( 6.871 -5.688 0.000) 8.920 2.497 ( -0.292 2.237 0.000) 2.256 2.535 ( 0.584 -1.666 0.000) 1.766 2.571 ( -0.707 3.943 0.000) 4.006 2.582 ( -1.205 0.422 0.000) 1.276 2.596 ( -0.123 -0.771 0.000) 0.781 2.645 ( -0.041 -4.255 0.000) 4.255 2.670 ( 0.661 3.602 0.000) 3.662 2.733 ( 2.569 -3.145 0.000) 4.061 2.916 ( 0.196 1.326 0.000) 1.341 2.924 ( 0.551 0.612 0.000) 0.823 2.941 ( -0.566 0.460 0.000) 0.729 2.954 ( -0.803 -0.395 0.000) 0.895 3.086 ( -0.503 2.218 0.000) 2.274 3.091 ( -0.136 0.049 0.000) 0.145 3.094 ( -0.332 -0.765 0.000) 0.834 3.136 ( -0.309 -2.786 0.000) 2.803 3.250 ( -0.320 2.909 0.000) 2.927 3.277 ( -0.894 1.668 0.000) 1.893 3.293 ( -0.958 -0.094 0.000) 0.963 3.303 ( -1.063 -2.745 0.000) 2.944 4.442 ( 0.557 2.487 0.000) 2.549 4.478 ( -0.192 0.710 0.000) 0.736 4.493 ( 0.020 -0.812 0.000) 0.812 4.497 ( 0.003 -3.389 0.000) 3.389 4.519 ( -0.197 1.003 0.000) 1.022 4.533 ( 0.333 -0.707 0.000) 0.781 4.623 ( -1.341 1.864 0.000) 2.297 4.654 ( -1.593 -1.345 0.000) 2.085 4.987 ( 0.424 1.129 0.000) 1.206 5.011 ( 0.858 -1.582 0.000) 1.800 5.067 ( -1.704 1.755 0.000) 2.446 5.102 ( -1.567 -1.930 0.000) 2.486 5.173 ( 2.600 1.146 0.000) 2.842 5.190 ( 1.334 -0.806 0.000) 1.558 5.202 ( 3.310 1.562 0.000) 3.660 5.231 ( 3.283 -1.363 0.000) 3.555 5.386 ( -0.521 4.213 0.000) 4.246 5.462 ( -0.290 -3.946 0.000) 3.957 5.497 ( -4.402 2.838 0.000) 5.237 5.550 ( -3.433 -2.621 0.000) 4.319 10.635 ( 0.164 0.864 0.000) 0.879 10.645 ( 0.217 1.507 0.000) 1.523 10.652 ( 0.273 -0.903 0.000) 0.943 10.675 ( 0.297 -1.642 0.000) 1.668 11.062 ( 0.780 1.021 0.000) 1.285 11.080 ( 1.236 -1.019 0.000) 1.602 11.119 ( -0.369 3.048 0.000) 3.070 11.161 ( -0.525 -1.318 0.000) 1.419 11.172 ( -1.064 0.754 0.000) 1.304 11.182 ( -0.713 2.567 0.000) 2.664 11.196 ( -0.205 -1.621 0.000) 1.634 11.236 ( -0.836 -3.187 0.000) 3.295 11.409 ( 1.855 1.994 0.000) 2.724 11.452 ( 2.065 -2.697 0.000) 3.397 11.572 ( -2.328 3.822 0.000) 4.475 11.635 ( -2.935 -3.013 0.000) 4.206======================= Grid point 12 (9/27) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( 9.013 3.029 0.000) 9.508 0.782 ( 9.224 8.540 0.000) 12.571 0.831 ( 2.358 -7.477 0.000) 7.840 0.898 ( -2.169 -3.424 0.000) 4.054 0.927 ( -5.635 -1.033 0.000) 5.729 0.988 ( 4.975 -8.080 0.000) 9.489 1.018 ( -9.907 6.274 0.000) 11.726 1.126 ( 0.719 6.155 0.000) 6.197 1.132 ( -6.056 -4.886 0.000) 7.781 1.151 ( -2.313 7.063 0.000) 7.432 1.239 ( 3.474 -5.433 0.000) 6.448 1.286 ( -1.092 -6.318 0.000) 6.412 1.397 ( 7.403 6.488 0.000) 9.844 1.427 ( 1.865 1.734 0.000) 2.546 1.452 ( 2.937 -0.643 0.000) 3.007 1.455 ( 0.394 0.825 0.000) 0.915 1.525 ( 4.102 0.376 0.000) 4.119 1.565 ( -2.200 5.722 0.000) 6.130 1.576 ( 2.842 -1.012 0.000) 3.017 1.643 ( -2.677 -0.573 0.000) 2.738 1.657 ( 1.028 3.121 0.000) 3.286 1.697 ( 1.181 -2.161 0.000) 2.463 1.744 ( -5.575 1.308 0.000) 5.726 1.758 ( -4.335 -0.848 0.000) 4.417 1.838 ( 3.844 1.715 0.000) 4.209 1.870 ( -0.631 -0.510 0.000) 0.812 1.908 ( 1.810 -3.179 0.000) 3.658 1.923 ( -1.321 -4.818 0.000) 4.996 1.938 ( 3.528 0.160 0.000) 3.532 1.989 ( -0.868 -1.743 0.000) 1.948 2.001 ( -0.833 0.355 0.000) 0.906 2.017 ( 0.001 -0.435 0.000) 0.435 2.035 ( 0.864 -0.324 0.000) 0.922 2.072 ( 2.438 -2.817 0.000) 3.726 2.080 ( -5.929 4.746 0.000) 7.594 2.166 ( -5.388 -4.205 0.000) 6.835 2.397 ( 2.069 0.546 0.000) 2.140 2.415 ( 2.310 -1.190 0.000) 2.598 2.415 ( 2.713 4.614 0.000) 5.353 2.471 ( -2.058 -0.163 0.000) 2.064 2.523 ( 1.038 2.184 0.000) 2.418 2.544 ( 2.821 -0.432 0.000) 2.854 2.559 ( -0.538 4.288 0.000) 4.321 2.589 ( 3.445 -0.301 0.000) 3.458 2.614 ( -3.372 1.372 0.000) 3.641 2.625 ( 2.971 -2.620 0.000) 3.962 2.647 ( -2.390 1.367 0.000) 2.753 2.720 ( -3.759 -2.418 0.000) 4.470 2.922 ( 0.385 1.167 0.000) 1.229 2.931 ( -0.484 0.386 0.000) 0.620 2.936 ( 0.542 -0.105 0.000) 0.552 2.943 ( -0.169 -0.864 0.000) 0.880 3.078 ( -0.172 1.247 0.000) 1.258 3.082 ( -0.514 -0.295 0.000) 0.593 3.099 ( 0.831 -1.871 0.000) 2.047 3.121 ( -1.062 -3.081 0.000) 3.259 3.243 ( -0.211 2.276 0.000) 2.286 3.250 ( -1.005 2.136 0.000) 2.361 3.279 ( -0.389 -0.827 0.000) 0.914 3.282 ( -0.716 -1.800 0.000) 1.937 4.458 ( 0.828 1.895 0.000) 2.068 4.474 ( -0.550 1.257 0.000) 1.372 4.498 ( 0.177 -1.115 0.000) 1.129 4.498 ( 0.082 -2.328 0.000) 2.329 4.539 ( 1.989 0.588 0.000) 2.074 4.551 ( 1.771 -1.049 0.000) 2.058 4.584 ( -2.202 1.117 0.000) 2.469 4.606 ( -2.842 -1.200 0.000) 3.085 5.004 ( 1.182 1.604 0.000) 1.992 5.033 ( -1.555 1.801 0.000) 2.380 5.038 ( 1.596 -2.189 0.000) 2.709 5.072 ( -1.467 -2.348 0.000) 2.769 5.227 ( 2.218 1.228 0.000) 2.535 5.242 ( 3.147 -0.426 0.000) 3.176 5.256 ( 0.920 1.780 0.000) 2.004 5.268 ( 0.185 0.350 0.000) 0.396 5.376 ( -0.045 4.274 0.000) 4.274 5.412 ( -3.338 2.470 0.000) 4.153 5.454 ( -0.271 -4.164 0.000) 4.172 5.472 ( -2.684 -3.634 0.000) 4.517 10.640 ( 0.294 1.178 0.000) 1.214 10.646 ( -0.188 1.464 0.000) 1.476 10.661 ( 0.562 -1.072 0.000) 1.210 10.672 ( -0.428 -1.358 0.000) 1.424 11.082 ( 1.031 1.624 0.000) 1.924 11.104 ( -1.028 2.427 0.000) 2.636 11.109 ( 1.442 -1.515 0.000) 2.092 11.139 ( -1.378 -1.575 0.000) 2.093 11.159 ( -0.087 1.819 0.000) 1.821 11.166 ( -0.653 2.453 0.000) 2.538 11.201 ( 0.569 -2.274 0.000) 2.344 11.217 ( -0.908 -2.716 0.000) 2.864 11.458 ( 2.625 2.457 0.000) 3.595 11.506 ( 2.913 -2.857 0.000) 4.081 11.516 ( -2.837 3.065 0.000) 4.176 11.570 ( -3.149 -2.884 0.000) 4.270======================= Grid point 25 (10/27) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.280 ( 0.000 0.000 13.622) 13.622 0.312 ( 0.000 0.000 14.827) 14.827 0.509 ( 0.000 0.000 23.394) 23.394 0.883 ( 0.000 0.000 -4.824) 4.824 0.887 ( 0.000 0.000 1.286) 1.286 0.959 ( 0.000 0.000 -5.826) 5.826 1.124 ( 0.000 0.000 -0.625) 0.625 1.167 ( 0.000 0.000 2.594) 2.594 1.214 ( 0.000 0.000 -0.874) 0.874 1.249 ( 0.000 0.000 0.464) 0.464 1.274 ( 0.000 0.000 0.076) 0.076 1.278 ( 0.000 0.000 4.598) 4.598 1.332 ( 0.000 0.000 0.283) 0.283 1.352 ( 0.000 0.000 8.431) 8.431 1.394 ( 0.000 0.000 2.546) 2.546 1.418 ( 0.000 0.000 -1.729) 1.729 1.521 ( 0.000 0.000 4.559) 4.559 1.533 ( 0.000 0.000 -1.797) 1.797 1.582 ( 0.000 0.000 2.763) 2.763 1.593 ( 0.000 0.000 0.047) 0.047 1.606 ( 0.000 0.000 1.130) 1.130 1.686 ( 0.000 0.000 -2.048) 2.048 1.715 ( 0.000 0.000 -7.455) 7.455 1.787 ( 0.000 0.000 -2.387) 2.387 1.792 ( 0.000 0.000 -0.284) 0.284 1.853 ( 0.000 0.000 1.400) 1.400 1.922 ( 0.000 0.000 -1.477) 1.477 1.947 ( 0.000 0.000 -0.540) 0.540 1.965 ( 0.000 0.000 -1.602) 1.602 1.975 ( 0.000 0.000 -0.536) 0.536 2.051 ( 0.000 0.000 3.577) 3.577 2.069 ( 0.000 0.000 2.968) 2.968 2.074 ( 0.000 0.000 -2.500) 2.500 2.106 ( 0.000 0.000 7.800) 7.800 2.181 ( 0.000 0.000 -4.160) 4.160 2.351 ( 0.000 0.000 -1.981) 1.981 2.390 ( 0.000 0.000 1.570) 1.570 2.399 ( 0.000 0.000 1.436) 1.436 2.422 ( 0.000 0.000 -0.909) 0.909 2.441 ( 0.000 0.000 -3.826) 3.826 2.466 ( 0.000 0.000 -2.540) 2.540 2.515 ( 0.000 0.000 0.591) 0.591 2.540 ( 0.000 0.000 -0.546) 0.546 2.570 ( 0.000 0.000 -2.834) 2.834 2.600 ( 0.000 0.000 -1.291) 1.291 2.649 ( 0.000 0.000 3.161) 3.161 2.740 ( 0.000 0.000 -4.761) 4.761 2.859 ( 0.000 0.000 -0.022) 0.022 2.866 ( 0.000 0.000 -0.079) 0.079 2.929 ( 0.000 0.000 0.338) 0.338 2.929 ( 0.000 0.000 -3.495) 3.495 2.953 ( 0.000 0.000 -0.091) 0.091 3.058 ( 0.000 0.000 0.652) 0.652 3.079 ( 0.000 0.000 1.878) 1.878 3.135 ( 0.000 0.000 0.115) 0.115 3.176 ( 0.000 0.000 -0.609) 0.609 3.183 ( 0.000 0.000 1.261) 1.261 3.239 ( 0.000 0.000 1.747) 1.747 3.256 ( 0.000 0.000 -3.379) 3.379 3.366 ( 0.000 0.000 -1.201) 1.201 4.391 ( 0.000 0.000 0.419) 0.419 4.425 ( 0.000 0.000 -0.432) 0.432 4.491 ( 0.000 0.000 1.291) 1.291 4.513 ( 0.000 0.000 0.198) 0.198 4.545 ( 0.000 0.000 0.634) 0.634 4.583 ( 0.000 0.000 -0.415) 0.415 4.624 ( 0.000 0.000 -1.775) 1.775 4.624 ( 0.000 0.000 -2.664) 2.664 5.054 ( 0.000 0.000 0.480) 0.480 5.065 ( 0.000 0.000 -0.362) 0.362 5.086 ( 0.000 0.000 0.014) 0.014 5.130 ( 0.000 0.000 -1.972) 1.972 5.135 ( 0.000 0.000 1.029) 1.029 5.190 ( 0.000 0.000 1.248) 1.248 5.190 ( 0.000 0.000 -0.068) 0.068 5.284 ( 0.000 0.000 4.151) 4.151 5.306 ( 0.000 0.000 0.744) 0.744 5.339 ( 0.000 0.000 1.229) 1.229 5.505 ( 0.000 0.000 -1.925) 1.925 5.524 ( 0.000 0.000 -1.953) 1.953 10.615 ( 0.000 0.000 0.090) 0.090 10.619 ( 0.000 0.000 0.037) 0.037 10.693 ( 0.000 0.000 -0.320) 0.320 10.695 ( 0.000 0.000 -0.244) 0.244 11.029 ( 0.000 0.000 -0.486) 0.486 11.052 ( 0.000 0.000 -1.675) 1.675 11.109 ( 0.000 0.000 0.076) 0.076 11.153 ( 0.000 0.000 0.228) 0.228 11.171 ( 0.000 0.000 -0.157) 0.157 11.181 ( 0.000 0.000 2.347) 2.347 11.182 ( 0.000 0.000 -0.259) 0.259 11.327 ( 0.000 0.000 -1.829) 1.829 11.363 ( 0.000 0.000 1.298) 1.298 11.473 ( 0.000 0.000 -1.242) 1.242 11.536 ( 0.000 0.000 3.544) 3.544 11.752 ( 0.000 0.000 -1.716) 1.716======================= Grid point 26 (11/27) =======================q-point: ( 0.20 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.432 ( 10.649 0.000 10.754) 15.135 0.493 ( 13.468 0.000 8.204) 15.770 0.760 ( 19.651 0.000 13.590) 23.892 0.878 ( 0.576 0.000 -2.778) 2.837 0.918 ( 1.738 0.000 -0.427) 1.790 1.057 ( 7.439 0.000 -4.456) 8.671 1.095 ( -2.348 0.000 0.243) 2.361 1.148 ( -1.674 0.000 2.239) 2.795 1.154 ( -7.380 0.000 1.018) 7.450 1.191 ( -3.018 0.000 1.161) 3.234 1.237 ( -0.829 0.000 -0.907) 1.229 1.298 ( 1.519 0.000 4.476) 4.727 1.363 ( 0.356 0.000 -0.239) 0.429 1.381 ( 3.152 0.000 6.677) 7.384 1.401 ( 0.370 0.000 -0.730) 0.818 1.480 ( 5.007 0.000 3.455) 6.084 1.519 ( -6.852 0.000 1.902) 7.111 1.531 ( 0.107 0.000 1.805) 1.808 1.534 ( 1.474 0.000 3.705) 3.988 1.581 ( -0.280 0.000 1.025) 1.062 1.664 ( 5.755 0.000 1.250) 5.889 1.684 ( -1.154 0.000 -7.252) 7.343 1.697 ( 0.363 0.000 -1.089) 1.148 1.781 ( 0.205 0.000 -2.452) 2.461 1.796 ( 0.545 0.000 -3.304) 3.349 1.859 ( 0.263 0.000 2.939) 2.950 1.917 ( -0.203 0.000 0.224) 0.302 1.974 ( 0.835 0.000 -1.118) 1.395 2.004 ( 3.278 0.000 -1.769) 3.725 2.008 ( 0.102 0.000 -2.442) 2.444 2.036 ( -0.955 0.000 1.458) 1.743 2.070 ( 1.451 0.000 -1.116) 1.831 2.074 ( 0.185 0.000 4.668) 4.671 2.125 ( -6.318 0.000 -1.432) 6.478 2.125 ( 2.543 0.000 6.914) 7.367 2.297 ( -3.739 0.000 -1.989) 4.235 2.356 ( -3.279 0.000 1.631) 3.662 2.396 ( -3.729 0.000 -1.938) 4.203 2.403 ( 1.029 0.000 0.984) 1.424 2.413 ( -2.999 0.000 1.545) 3.373 2.463 ( -0.006 0.000 -5.783) 5.783 2.476 ( 0.284 0.000 -2.437) 2.454 2.535 ( 0.219 0.000 -1.033) 1.056 2.539 ( -2.742 0.000 -2.465) 3.687 2.577 ( -3.271 0.000 -0.759) 3.358 2.622 ( 0.223 0.000 -0.271) 0.351 2.759 ( 0.250 0.000 -1.622) 1.641 2.865 ( 0.469 0.000 0.045) 0.471 2.875 ( -3.832 0.000 -0.085) 3.833 2.875 ( -0.246 0.000 -0.365) 0.441 2.928 ( -0.032 0.000 0.416) 0.417 2.942 ( -0.898 0.000 0.059) 0.900 3.071 ( 1.679 0.000 0.389) 1.723 3.082 ( 2.091 0.000 0.499) 2.150 3.148 ( 1.165 0.000 0.316) 1.207 3.192 ( 1.486 0.000 -0.541) 1.582 3.201 ( 0.603 0.000 0.260) 0.657 3.232 ( -0.674 0.000 1.577) 1.715 3.267 ( -0.162 0.000 0.182) 0.244 3.347 ( -1.749 0.000 -1.109) 2.071 4.403 ( 1.115 0.000 0.510) 1.226 4.449 ( 2.115 0.000 -0.594) 2.196 4.483 ( -0.689 0.000 1.223) 1.403 4.508 ( 0.064 0.000 0.240) 0.248 4.558 ( -0.801 0.000 -0.087) 0.806 4.561 ( 0.938 0.000 0.294) 0.983 4.606 ( -1.595 0.000 -1.604) 2.262 4.645 ( 0.836 0.000 -1.425) 1.652 4.986 ( -3.388 0.000 1.969) 3.919 5.053 ( -1.445 0.000 -0.044) 1.445 5.056 ( -0.442 0.000 -0.084) 0.450 5.127 ( 3.637 0.000 -0.275) 3.647 5.130 ( -2.039 0.000 -2.044) 2.887 5.139 ( 0.989 0.000 -1.334) 1.661 5.248 ( 2.433 0.000 2.954) 3.827 5.265 ( -1.671 0.000 3.641) 4.006 5.322 ( 0.273 0.000 2.728) 2.741 5.466 ( -3.620 0.000 -1.776) 4.032 5.485 ( 3.361 0.000 -4.554) 5.660 5.532 ( 0.611 0.000 -2.396) 2.473 10.615 ( 0.018 0.000 0.088) 0.090 10.620 ( -0.015 0.000 0.099) 0.100 10.676 ( -0.281 0.000 0.265) 0.386 10.702 ( -0.260 0.000 -0.983) 1.017 11.017 ( -0.366 0.000 -0.469) 0.595 11.063 ( -0.316 0.000 -0.461) 0.559 11.112 ( 0.114 0.000 -2.001) 2.004 11.136 ( -1.817 0.000 -1.541) 2.383 11.156 ( 0.309 0.000 0.204) 0.370 11.172 ( 0.073 0.000 -0.095) 0.120 11.222 ( 1.585 0.000 2.091) 2.624 11.297 ( -1.498 0.000 0.462) 1.568 11.372 ( 0.816 0.000 0.923) 1.232 11.461 ( -1.091 0.000 -1.107) 1.554 11.559 ( 2.057 0.000 3.329) 3.913 11.717 ( -2.173 0.000 1.093) 2.432======================= Grid point 27 (12/27) =======================q-point: ( 0.40 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( 12.210 0.000 7.685) 14.428 0.772 ( 11.468 0.000 1.711) 11.595 0.891 ( -0.455 0.000 -3.412) 3.443 0.928 ( -11.317 0.000 4.777) 12.284 0.955 ( 2.228 0.000 1.388) 2.625 1.042 ( -3.852 0.000 1.517) 4.140 1.111 ( -2.127 0.000 3.210) 3.851 1.117 ( -1.617 0.000 1.740) 2.375 1.157 ( 13.021 0.000 1.735) 13.136 1.226 ( 0.078 0.000 1.433) 1.435 1.262 ( 9.174 0.000 -1.897) 9.368 1.288 ( -5.838 0.000 1.039) 5.929 1.303 ( 0.004 0.000 1.358) 1.358 1.432 ( 2.181 0.000 1.367) 2.573 1.468 ( 2.081 0.000 7.103) 7.401 1.469 ( 2.428 0.000 -1.468) 2.837 1.490 ( -0.789 0.000 4.115) 4.190 1.536 ( -2.447 0.000 -0.514) 2.500 1.572 ( -0.557 0.000 1.137) 1.266 1.587 ( -1.251 0.000 3.131) 3.372 1.662 ( 0.953 0.000 4.443) 4.544 1.704 ( 3.309 0.000 -5.152) 6.123 1.741 ( -2.968 0.000 -0.120) 2.970 1.776 ( -2.537 0.000 -3.116) 4.018 1.820 ( 3.736 0.000 -0.430) 3.761 1.867 ( 0.101 0.000 3.733) 3.734 1.924 ( 0.871 0.000 1.017) 1.340 1.960 ( -2.644 0.000 -0.815) 2.767 1.973 ( -1.424 0.000 2.528) 2.901 1.993 ( -3.761 0.000 -0.127) 3.763 2.039 ( 2.450 0.000 0.144) 2.454 2.075 ( -0.218 0.000 4.247) 4.252 2.082 ( 3.285 0.000 -2.261) 3.988 2.109 ( 0.924 0.000 -0.684) 1.149 2.199 ( 3.570 0.000 3.388) 4.921 2.247 ( 0.438 0.000 -3.803) 3.828 2.278 ( -3.964 0.000 2.465) 4.667 2.319 ( -4.107 0.000 -3.636) 5.485 2.378 ( -0.380 0.000 -1.923) 1.960 2.416 ( -3.742 0.000 -3.622) 5.208 2.431 ( 1.633 0.000 -0.548) 1.722 2.465 ( -1.316 0.000 -1.900) 2.312 2.488 ( -0.374 0.000 -3.093) 3.115 2.512 ( -2.394 0.000 -2.264) 3.295 2.571 ( 2.144 0.000 -2.772) 3.505 2.612 ( -1.420 0.000 -1.781) 2.278 2.755 ( -0.139 0.000 0.835) 0.846 2.780 ( -3.105 0.000 1.756) 3.568 2.878 ( 0.714 0.000 -0.406) 0.821 2.888 ( 0.061 0.000 -0.814) 0.816 2.926 ( -0.275 0.000 0.650) 0.706 2.927 ( -0.210 0.000 0.570) 0.607 3.113 ( 1.716 0.000 -0.345) 1.751 3.123 ( 1.029 0.000 -0.305) 1.074 3.178 ( 1.611 0.000 0.728) 1.767 3.210 ( -1.362 0.000 1.177) 1.800 3.215 ( 1.047 0.000 1.654) 1.958 3.237 ( 2.673 0.000 -0.585) 2.737 3.246 ( -1.582 0.000 2.317) 2.805 3.297 ( -2.828 0.000 -0.855) 2.955 4.432 ( 1.523 0.000 0.737) 1.691 4.462 ( -1.262 0.000 0.995) 1.607 4.503 ( 2.862 0.000 -0.898) 3.000 4.518 ( 0.757 0.000 0.487) 0.900 4.535 ( -0.901 0.000 0.366) 0.973 4.561 ( -2.544 0.000 -1.262) 2.840 4.602 ( 2.203 0.000 0.276) 2.220 4.641 ( -1.236 0.000 -0.187) 1.250 4.966 ( 0.831 0.000 -0.209) 0.856 5.004 ( -2.443 0.000 -0.124) 2.446 5.069 ( 1.089 0.000 -2.438) 2.670 5.095 ( -1.395 0.000 -3.480) 3.749 5.168 ( 1.799 0.000 0.282) 1.821 5.204 ( -0.236 0.000 1.200) 1.223 5.248 ( 3.707 0.000 0.160) 3.710 5.292 ( 1.771 0.000 3.467) 3.893 5.319 ( -0.700 0.000 3.275) 3.349 5.364 ( -5.709 0.000 -1.362) 5.870 5.513 ( 0.649 0.000 -2.440) 2.525 5.528 ( -0.767 0.000 -2.165) 2.297 10.615 ( 0.021 0.000 0.127) 0.129 10.617 ( -0.198 0.000 0.180) 0.267 10.680 ( 0.539 0.000 -0.168) 0.564 10.692 ( -0.575 0.000 -0.549) 0.795 11.018 ( 0.473 0.000 -0.711) 0.854 11.039 ( -1.437 0.000 -0.308) 1.470 11.112 ( -0.053 0.000 -2.736) 2.736 11.114 ( -0.385 0.000 -2.024) 2.060 11.164 ( 0.405 0.000 0.145) 0.430 11.171 ( -0.191 0.000 0.042) 0.195 11.250 ( 1.185 0.000 2.030) 2.351 11.273 ( -0.995 0.000 1.720) 1.987 11.397 ( 1.517 0.000 0.083) 1.519 11.431 ( -1.657 0.000 -0.674) 1.789 11.612 ( 2.787 0.000 2.766) 3.926 11.669 ( -2.492 0.000 2.036) 3.218======================= Grid point 30 (13/27) =======================q-point: ( 0.00 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.415 ( 0.000 12.213 7.333) 14.245 0.424 ( 0.000 9.960 11.947) 15.554 0.689 ( 0.000 15.987 13.396) 20.857 0.890 ( 0.000 1.197 -0.713) 1.393 0.939 ( 0.000 5.236 -3.620) 6.365 0.987 ( 0.000 3.118 -1.902) 3.652 1.085 ( 0.000 -6.610 -0.988) 6.684 1.124 ( 0.000 -4.949 3.198) 5.893 1.158 ( 0.000 -5.868 1.579) 6.077 1.224 ( 0.000 -4.444 1.813) 4.800 1.253 ( 0.000 3.633 -0.876) 3.737 1.267 ( 0.000 1.677 -0.604) 1.783 1.334 ( 0.000 -1.227 -2.351) 2.652 1.359 ( 0.000 -2.393 1.425) 2.785 1.393 ( 0.000 -1.607 -0.753) 1.774 1.460 ( 0.000 6.972 7.105) 9.954 1.513 ( 0.000 -1.578 0.924) 1.828 1.552 ( 0.000 -4.686 0.373) 4.701 1.592 ( 0.000 0.048 2.866) 2.866 1.607 ( 0.000 1.869 2.944) 3.487 1.628 ( 0.000 7.503 -1.386) 7.630 1.667 ( 0.000 -1.784 -1.101) 2.097 1.752 ( 0.000 2.854 -4.435) 5.273 1.805 ( 0.000 0.814 0.274) 0.859 1.823 ( 0.000 3.407 -3.124) 4.622 1.848 ( 0.000 -0.585 1.392) 1.510 1.934 ( 0.000 0.865 -1.586) 1.807 1.943 ( 0.000 -1.214 -0.661) 1.382 1.966 ( 0.000 -0.761 0.623) 0.984 2.012 ( 0.000 4.080 -0.744) 4.147 2.018 ( 0.000 -4.731 5.021) 6.899 2.065 ( 0.000 1.191 3.028) 3.254 2.075 ( 0.000 0.031 -1.251) 1.252 2.085 ( 0.000 -0.607 3.653) 3.703 2.174 ( 0.000 -0.509 -4.416) 4.445 2.313 ( 0.000 -4.457 -1.131) 4.598 2.337 ( 0.000 -3.015 -2.780) 4.101 2.369 ( 0.000 -1.997 1.492) 2.493 2.400 ( 0.000 -3.074 -0.344) 3.093 2.426 ( 0.000 -3.595 -2.296) 4.266 2.457 ( 0.000 1.007 -4.119) 4.241 2.524 ( 0.000 1.024 0.337) 1.078 2.553 ( 0.000 1.751 -1.384) 2.232 2.581 ( 0.000 -1.494 -2.047) 2.534 2.617 ( 0.000 2.495 -1.359) 2.841 2.645 ( 0.000 -0.266 2.414) 2.429 2.697 ( 0.000 -5.382 -3.485) 6.412 2.762 ( 0.000 -9.437 3.776) 10.164 2.881 ( 0.000 2.068 0.004) 2.068 2.889 ( 0.000 2.002 0.106) 2.005 2.948 ( 0.000 1.700 0.200) 1.711 2.950 ( 0.000 0.074 0.374) 0.381 3.069 ( 0.000 1.077 0.640) 1.253 3.078 ( 0.000 0.840 0.901) 1.232 3.137 ( 0.000 -1.954 1.301) 2.348 3.164 ( 0.000 2.037 0.808) 2.192 3.215 ( 0.000 -1.001 -0.554) 1.144 3.232 ( 0.000 2.925 -0.412) 2.954 3.299 ( 0.000 1.429 -0.984) 1.735 3.352 ( 0.000 -1.466 -0.895) 1.718 4.405 ( 0.000 1.530 0.557) 1.628 4.458 ( 0.000 1.816 -2.097) 2.774 4.491 ( 0.000 0.040 1.161) 1.162 4.517 ( 0.000 0.441 0.257) 0.511 4.542 ( 0.000 -0.344 0.635) 0.722 4.582 ( 0.000 -3.094 -0.955) 3.238 4.595 ( 0.000 1.265 -0.617) 1.407 4.650 ( 0.000 1.059 -2.370) 2.596 5.027 ( 0.000 -4.362 2.779) 5.172 5.032 ( 0.000 -1.632 0.303) 1.660 5.070 ( 0.000 0.434 -0.407) 0.595 5.097 ( 0.000 0.428 -0.708) 0.827 5.144 ( 0.000 0.961 1.160) 1.507 5.187 ( 0.000 -0.156 1.849) 1.856 5.191 ( 0.000 -0.045 0.378) 0.381 5.225 ( 0.000 -1.813 2.436) 3.037 5.330 ( 0.000 1.979 0.255) 1.995 5.485 ( 0.000 -2.102 -2.981) 3.648 5.496 ( 0.000 5.914 -4.651) 7.524 5.532 ( 0.000 0.799 -0.915) 1.215 10.622 ( 0.000 0.747 0.025) 0.747 10.623 ( 0.000 0.432 0.055) 0.435 10.676 ( 0.000 -1.365 0.445) 1.436 10.685 ( 0.000 -0.857 -0.302) 0.908 11.028 ( 0.000 0.428 -0.342) 0.548 11.052 ( 0.000 -0.004 -1.486) 1.486 11.109 ( 0.000 0.792 1.458) 1.659 11.145 ( 0.000 0.559 0.169) 0.584 11.173 ( 0.000 -0.047 -0.419) 0.421 11.182 ( 0.000 0.143 -0.008) 0.143 11.225 ( 0.000 1.141 0.323) 1.186 11.295 ( 0.000 -2.839 -1.322) 3.132 11.374 ( 0.000 1.398 1.307) 1.914 11.494 ( 0.000 -0.029 -0.333) 0.334 11.532 ( 0.000 1.306 2.377) 2.712 11.722 ( 0.000 -2.720 -1.014) 2.903======================= Grid point 31 (14/27) =======================q-point: ( 0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.488 ( 9.271 5.399 6.845) 12.726 0.540 ( 8.803 6.949 11.044) 15.740 0.842 ( 7.558 4.276 1.050) 8.747 0.913 ( 1.255 2.129 0.176) 2.477 0.992 ( 7.146 8.833 1.157) 11.420 1.024 ( 2.474 -0.224 0.372) 2.511 1.079 ( -1.136 -1.899 0.032) 2.213 1.113 ( 1.155 -6.047 1.229) 6.278 1.173 ( -5.385 0.241 3.294) 6.318 1.186 ( -1.283 -1.650 1.872) 2.806 1.218 ( 0.083 0.502 -0.352) 0.619 1.259 ( 0.188 -2.391 1.482) 2.819 1.321 ( 1.035 0.324 -0.387) 1.151 1.408 ( 0.413 -2.294 0.369) 2.360 1.416 ( 2.993 0.850 0.222) 3.119 1.475 ( -0.543 -3.095 2.736) 4.166 1.488 ( 1.861 -1.728 1.632) 3.019 1.528 ( -2.291 2.340 2.984) 4.430 1.545 ( -1.988 2.536 1.497) 3.553 1.626 ( -0.789 4.304 0.276) 4.385 1.667 ( 1.704 -2.088 0.367) 2.720 1.712 ( 4.989 2.319 0.171) 5.505 1.745 ( -1.429 3.561 -0.494) 3.869 1.777 ( 0.654 0.996 -2.505) 2.774 1.810 ( -1.094 1.821 -3.046) 3.713 1.855 ( 0.200 -0.181 2.601) 2.615 1.934 ( -0.087 1.383 0.145) 1.393 1.972 ( 0.886 -1.949 -0.212) 2.152 1.978 ( 0.080 -1.051 -1.748) 2.042 2.011 ( 0.527 -2.354 -0.096) 2.415 2.024 ( 0.263 -0.765 1.440) 1.652 2.065 ( -0.793 -0.738 2.429) 2.660 2.077 ( 0.785 -1.807 3.387) 3.918 2.092 ( 1.276 -0.048 1.489) 1.962 2.128 ( -3.856 1.181 -0.746) 4.101 2.267 ( -3.185 -2.836 -2.167) 4.784 2.336 ( -1.010 -2.657 -1.043) 3.028 2.355 ( -0.789 -0.746 1.354) 1.736 2.391 ( 0.258 -0.555 -3.168) 3.226 2.432 ( -1.709 0.153 0.832) 1.907 2.454 ( -0.209 -0.416 -3.977) 4.004 2.495 ( 0.910 0.747 -2.993) 3.216 2.546 ( -0.091 1.444 -1.373) 1.995 2.564 ( -1.642 -1.176 -1.548) 2.545 2.593 ( -1.981 1.759 -0.259) 2.662 2.600 ( -1.389 0.364 -0.652) 1.577 2.725 ( -0.279 -3.203 -1.770) 3.670 2.795 ( -0.157 -6.016 0.139) 6.020 2.887 ( 0.444 2.053 0.242) 2.114 2.900 ( 1.002 1.894 0.063) 2.143 2.944 ( -0.134 0.881 0.007) 0.891 2.946 ( -0.532 0.425 0.296) 0.743 3.074 ( 0.631 -0.069 0.585) 0.863 3.080 ( 0.815 0.774 0.243) 1.150 3.144 ( 0.767 -2.500 1.296) 2.918 3.181 ( 1.260 1.687 1.069) 2.362 3.209 ( -0.236 -0.389 -0.596) 0.750 3.246 ( 0.132 1.605 0.758) 1.780 3.282 ( -0.989 1.117 -0.196) 1.505 3.337 ( -1.546 -1.185 -0.689) 2.066 4.417 ( 1.019 1.432 0.700) 1.891 4.467 ( 1.035 1.203 -0.875) 1.812 4.487 ( -0.386 0.368 0.748) 0.919 4.508 ( -0.166 0.292 0.522) 0.620 4.548 ( -0.544 -1.069 0.062) 1.201 4.557 ( 0.312 -0.703 0.206) 0.796 4.607 ( -0.455 0.126 -0.197) 0.512 4.645 ( -0.259 0.251 -1.762) 1.798 4.978 ( -2.000 -0.462 1.059) 2.309 5.036 ( 0.292 -1.703 -0.312) 1.756 5.050 ( -1.700 -0.008 0.164) 1.707 5.113 ( -0.265 -1.019 -1.829) 2.111 5.145 ( 1.407 1.013 -0.086) 1.736 5.163 ( 1.025 1.830 -1.288) 2.461 5.233 ( 0.579 -1.268 2.842) 3.165 5.261 ( 2.097 0.135 2.109) 2.977 5.344 ( 0.329 1.583 1.850) 2.457 5.448 ( -2.620 -0.337 -1.749) 3.168 5.494 ( -0.052 -0.636 -2.538) 2.617 5.539 ( -0.716 0.405 -2.811) 2.929 10.622 ( 0.033 0.784 0.039) 0.786 10.624 ( 0.086 0.497 0.085) 0.512 10.669 ( -0.051 -0.649 0.239) 0.694 10.692 ( 0.035 -0.998 -0.718) 1.230 11.025 ( -0.112 0.830 -0.738) 1.116 11.064 ( 0.497 -0.174 -1.638) 1.721 11.101 ( -0.737 -0.013 -0.060) 0.740 11.127 ( -1.169 0.081 -1.264) 1.724 11.169 ( -0.464 0.536 0.547) 0.895 11.178 ( 0.269 0.546 0.069) 0.613 11.235 ( 0.524 0.076 1.085) 1.207 11.275 ( -1.253 -1.847 -0.294) 2.252 11.390 ( 1.356 1.790 1.179) 2.536 11.490 ( -0.842 2.288 -1.124) 2.685 11.543 ( 1.521 -1.235 3.450) 3.967 11.693 ( -2.130 -2.396 0.705) 3.283======================= Grid point 32 (15/27) =======================q-point: ( 0.40 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( 11.566 3.838 5.322) 13.297 0.768 ( 11.478 0.515 4.838) 12.466 0.904 ( -0.661 -0.293 -3.260) 3.340 0.940 ( 1.638 -0.596 0.241) 1.760 0.959 ( -9.824 2.714 3.873) 10.903 1.009 ( -3.904 -3.381 1.747) 5.452 1.048 ( -0.327 -1.883 0.604) 2.004 1.089 ( -4.519 -0.109 2.215) 5.034 1.183 ( 2.454 -5.085 3.246) 6.513 1.224 ( 0.519 0.458 1.910) 2.031 1.295 ( 5.488 3.369 2.855) 7.044 1.296 ( 6.729 0.505 -0.376) 6.758 1.350 ( 1.039 3.066 0.955) 3.375 1.404 ( 2.303 -1.721 0.088) 2.877 1.441 ( -2.094 -0.862 -0.025) 2.264 1.477 ( 0.685 0.078 1.153) 1.343 1.495 ( 0.207 -1.459 -0.571) 1.580 1.507 ( -1.653 0.388 -1.145) 2.048 1.561 ( 2.326 1.100 2.208) 3.391 1.611 ( -1.742 2.353 2.159) 3.638 1.677 ( 0.010 1.417 4.577) 4.791 1.722 ( -2.364 2.780 0.831) 3.743 1.762 ( 0.706 -0.552 -0.142) 0.907 1.782 ( -0.356 -0.374 -0.367) 0.634 1.823 ( 3.482 0.542 -0.697) 3.592 1.874 ( 0.642 0.511 3.702) 3.791 1.938 ( -0.277 0.601 -0.668) 0.940 1.946 ( -2.399 -1.122 -0.835) 2.777 1.982 ( -0.423 0.005 0.187) 0.463 2.001 ( -0.988 -1.115 -0.130) 1.495 2.030 ( -1.364 -0.767 3.712) 4.028 2.033 ( 1.429 0.827 1.056) 1.960 2.049 ( -0.704 -4.370 -0.305) 4.437 2.095 ( -1.977 -1.796 -0.005) 2.671 2.153 ( 4.325 -3.074 3.032) 6.111 2.233 ( -1.809 -1.715 -0.658) 2.578 2.305 ( 1.780 2.754 -1.445) 3.583 2.363 ( 0.137 -0.489 -3.360) 3.398 2.399 ( -0.181 4.915 -2.503) 5.519 2.422 ( -1.509 2.238 -2.133) 3.440 2.433 ( 0.011 0.242 -2.239) 2.252 2.478 ( -2.421 0.412 -1.665) 2.967 2.515 ( -1.277 2.738 -2.128) 3.695 2.532 ( -1.801 1.535 -1.468) 2.785 2.581 ( 1.157 1.375 -2.946) 3.451 2.595 ( 0.293 -1.505 -1.654) 2.255 2.718 ( 0.199 -3.741 0.038) 3.746 2.751 ( -2.690 -2.525 0.025) 3.689 2.902 ( 0.878 1.960 0.110) 2.150 2.916 ( 0.069 2.204 -0.348) 2.232 2.933 ( -0.286 0.529 0.749) 0.960 2.939 ( -0.375 1.023 0.213) 1.110 3.094 ( 1.153 -1.570 0.572) 2.030 3.104 ( 0.656 -1.034 -0.164) 1.235 3.167 ( 1.377 -3.652 1.655) 4.240 3.197 ( -1.064 -2.872 1.164) 3.277 3.207 ( 0.928 2.165 0.787) 2.484 3.227 ( -1.146 1.462 1.122) 2.171 3.277 ( 0.311 1.126 0.199) 1.184 3.298 ( -1.706 -0.215 -0.494) 1.789 4.443 ( 1.342 1.083 0.910) 1.950 4.469 ( -1.070 0.635 1.075) 1.644 4.500 ( 1.457 -0.150 -0.672) 1.611 4.517 ( 0.244 -0.548 -0.251) 0.651 4.538 ( 0.548 0.570 0.424) 0.897 4.568 ( -0.998 0.429 -0.083) 1.089 4.596 ( 0.890 -0.599 0.816) 1.348 4.628 ( -1.466 -1.050 0.074) 1.805 4.969 ( 0.899 0.383 -0.661) 1.180 5.005 ( -2.264 0.264 -0.430) 2.319 5.052 ( 1.252 -1.633 -2.081) 2.926 5.084 ( -1.632 -1.258 -2.765) 3.449 5.189 ( 1.386 1.948 -0.516) 2.446 5.206 ( 1.239 0.416 -0.030) 1.307 5.244 ( 2.135 -0.234 0.578) 2.224 5.293 ( 0.120 -0.277 2.356) 2.376 5.335 ( -0.035 2.271 1.767) 2.878 5.383 ( -3.478 1.369 -0.024) 3.738 5.495 ( 0.312 -1.857 -1.902) 2.676 5.511 ( -1.248 -1.864 -1.810) 2.882 10.623 ( 0.035 0.785 0.095) 0.791 10.625 ( -0.096 0.799 0.103) 0.811 10.675 ( 0.520 -0.536 -0.114) 0.756 10.686 ( -0.481 -0.657 -0.469) 0.939 11.028 ( 0.539 1.065 -1.163) 1.666 11.050 ( -1.407 1.125 -0.876) 2.003 11.097 ( 0.408 -1.270 -2.781) 3.084 11.109 ( -0.680 -0.457 -2.144) 2.295 11.170 ( 0.400 0.560 1.083) 1.283 11.179 ( -0.277 0.736 0.584) 0.979 11.244 ( 0.413 -0.958 1.389) 1.737 11.255 ( -0.678 -1.436 0.870) 1.811 11.424 ( 1.765 2.529 0.715) 3.166 11.461 ( -1.679 2.867 -0.204) 3.329 11.589 ( 2.612 -2.347 2.802) 4.492 11.644 ( -2.493 -2.512 1.926) 4.030======================= Grid point 35 (16/27) =======================q-point: ( 0.00 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 0.000 12.595 8.769) 15.347 0.650 ( 0.000 12.737 1.108) 12.785 0.827 ( 0.000 -4.208 -3.909) 5.744 0.862 ( 0.000 -12.187 5.237) 13.265 0.969 ( 0.000 3.988 0.992) 4.109 1.044 ( 0.000 -4.540 -0.994) 4.648 1.085 ( 0.000 0.994 1.727) 1.993 1.098 ( 0.000 6.445 0.315) 6.453 1.100 ( 0.000 9.445 6.900) 11.697 1.147 ( 0.000 -3.731 0.836) 3.824 1.285 ( 0.000 0.116 -2.602) 2.604 1.299 ( 0.000 -1.792 -2.858) 3.373 1.324 ( 0.000 3.601 -1.364) 3.851 1.354 ( 0.000 2.726 0.843) 2.854 1.366 ( 0.000 -1.698 -2.644) 3.142 1.440 ( 0.000 -3.171 -1.289) 3.423 1.460 ( 0.000 -3.647 -0.954) 3.770 1.519 ( 0.000 -10.325 3.729) 10.977 1.583 ( 0.000 4.321 5.168) 6.736 1.627 ( 0.000 -1.252 3.629) 3.839 1.663 ( 0.000 3.960 6.372) 7.502 1.724 ( 0.000 -0.852 5.424) 5.491 1.780 ( 0.000 1.841 0.012) 1.841 1.825 ( 0.000 -1.839 0.652) 1.951 1.831 ( 0.000 3.799 -3.848) 5.407 1.869 ( 0.000 0.182 -4.053) 4.057 1.937 ( 0.000 1.125 -0.602) 1.276 1.941 ( 0.000 0.440 -1.311) 1.383 1.962 ( 0.000 0.232 2.836) 2.845 1.971 ( 0.000 -1.162 2.202) 2.490 2.065 ( 0.000 -0.296 1.745) 1.770 2.065 ( 0.000 0.563 1.234) 1.357 2.089 ( 0.000 1.566 1.393) 2.096 2.091 ( 0.000 0.676 0.409) 0.790 2.181 ( 0.000 1.631 -3.918) 4.244 2.240 ( 0.000 -4.530 -2.564) 5.206 2.280 ( 0.000 -0.725 -3.287) 3.366 2.323 ( 0.000 -4.096 0.142) 4.098 2.350 ( 0.000 -0.407 -1.774) 1.820 2.368 ( 0.000 -2.274 -2.928) 3.708 2.481 ( 0.000 2.341 -3.250) 4.006 2.546 ( 0.000 1.265 -1.211) 1.751 2.547 ( 0.000 -3.546 -2.572) 4.381 2.577 ( 0.000 -3.685 0.723) 3.755 2.601 ( 0.000 3.082 -0.841) 3.195 2.639 ( 0.000 -0.399 -0.435) 0.590 2.643 ( 0.000 0.236 0.703) 0.741 2.670 ( 0.000 -3.205 -1.316) 3.465 2.915 ( 0.000 1.210 0.095) 1.214 2.918 ( 0.000 0.845 0.329) 0.907 2.961 ( 0.000 0.980 0.801) 1.266 2.971 ( 0.000 0.367 0.505) 0.624 3.092 ( 0.000 0.627 0.132) 0.641 3.092 ( 0.000 1.183 0.100) 1.188 3.115 ( 0.000 0.024 1.504) 1.504 3.149 ( 0.000 -2.626 0.781) 2.739 3.251 ( 0.000 3.637 -0.238) 3.645 3.279 ( 0.000 2.045 -0.489) 2.103 3.305 ( 0.000 -0.570 -0.281) 0.636 3.313 ( 0.000 -2.814 -0.311) 2.831 4.442 ( 0.000 2.410 0.526) 2.467 4.472 ( 0.000 -0.303 -0.866) 0.918 4.494 ( 0.000 0.419 0.810) 0.912 4.519 ( 0.000 -2.563 0.660) 2.647 4.527 ( 0.000 0.627 0.375) 0.731 4.539 ( 0.000 -0.786 0.424) 0.893 4.625 ( 0.000 1.798 -1.123) 2.120 4.651 ( 0.000 -0.882 -1.806) 2.010 4.994 ( 0.000 -0.118 0.941) 0.948 5.006 ( 0.000 -1.193 0.259) 1.221 5.082 ( 0.000 0.769 -1.248) 1.466 5.095 ( 0.000 -0.559 -1.577) 1.673 5.164 ( 0.000 1.134 1.192) 1.645 5.183 ( 0.000 -0.899 1.260) 1.547 5.190 ( 0.000 0.445 2.599) 2.637 5.201 ( 0.000 -0.856 2.176) 2.339 5.376 ( 0.000 3.046 -1.603) 3.442 5.435 ( 0.000 -3.257 -2.822) 4.309 5.546 ( 0.000 0.646 -1.126) 1.299 5.547 ( 0.000 0.831 -2.494) 2.628 10.635 ( 0.000 0.834 0.097) 0.840 10.640 ( 0.000 1.116 -0.143) 1.125 10.654 ( 0.000 -1.005 0.306) 1.051 10.665 ( 0.000 -1.283 -0.209) 1.299 11.042 ( 0.000 0.779 -0.587) 0.975 11.051 ( 0.000 -0.216 -0.990) 1.014 11.133 ( 0.000 1.648 -0.173) 1.657 11.161 ( 0.000 -1.216 -1.066) 1.617 11.168 ( 0.000 1.751 0.163) 1.759 11.187 ( 0.000 -0.001 0.616) 0.616 11.226 ( 0.000 -0.204 0.796) 0.821 11.244 ( 0.000 -2.383 -0.346) 2.408 11.409 ( 0.000 2.375 1.780) 2.968 11.457 ( 0.000 -2.753 2.080) 3.451 11.591 ( 0.000 4.040 -0.412) 4.061 11.663 ( 0.000 -3.735 -0.848) 3.830======================= Grid point 36 (17/27) =======================q-point: ( 0.20 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.629 ( 2.224 9.699 2.815) 10.342 0.717 ( 5.749 11.397 8.661) 15.425 0.799 ( -0.374 -7.637 -1.662) 7.825 0.921 ( 3.440 -9.518 5.068) 11.319 0.980 ( 0.785 1.472 0.135) 1.674 1.008 ( -2.275 -1.574 0.398) 2.795 1.100 ( -0.369 3.653 -0.590) 3.719 1.128 ( 2.500 -0.985 0.215) 2.695 1.168 ( 1.807 -0.829 0.908) 2.186 1.203 ( 2.735 2.649 2.156) 4.376 1.244 ( -0.349 6.383 2.655) 6.922 1.265 ( -1.767 1.158 -2.045) 2.940 1.311 ( -1.879 -2.675 -1.244) 3.498 1.344 ( 1.320 -2.623 -3.037) 4.225 1.418 ( 2.384 0.789 -0.271) 2.526 1.440 ( 1.294 0.522 -0.938) 1.681 1.486 ( 1.868 0.318 3.624) 4.089 1.542 ( 1.116 -3.459 3.317) 4.921 1.587 ( 0.073 0.389 1.255) 1.316 1.616 ( 2.764 0.931 1.983) 3.528 1.718 ( -1.001 3.120 3.486) 4.784 1.732 ( 2.613 0.740 4.341) 5.120 1.769 ( -0.873 -0.333 0.231) 0.962 1.799 ( -0.059 -0.968 0.526) 1.103 1.856 ( 0.784 0.763 0.527) 1.214 1.860 ( -1.174 2.373 -2.953) 3.966 1.908 ( -1.978 -1.647 2.235) 3.409 1.928 ( -0.823 -2.434 0.637) 2.647 1.968 ( -0.725 -0.155 -1.401) 1.585 1.978 ( 1.296 0.624 0.834) 1.663 2.013 ( -2.715 -0.574 0.914) 2.922 2.031 ( -2.737 -2.247 0.664) 3.603 2.070 ( -0.627 0.334 1.104) 1.313 2.085 ( -0.850 -1.224 1.769) 2.313 2.182 ( -0.916 4.120 -0.858) 4.307 2.235 ( -0.493 -1.159 -2.266) 2.592 2.305 ( 0.726 0.087 -1.872) 2.009 2.352 ( 3.417 -3.488 -3.275) 5.879 2.357 ( 0.634 1.127 -0.189) 1.307 2.399 ( 2.417 -3.286 -0.896) 4.176 2.472 ( -0.470 1.657 -3.419) 3.829 2.494 ( 0.486 -0.519 -3.880) 3.944 2.552 ( -1.124 1.010 -1.310) 2.000 2.575 ( -1.182 0.074 0.351) 1.235 2.595 ( -0.276 1.604 -0.399) 1.675 2.647 ( -0.787 1.904 -1.800) 2.736 2.657 ( -0.286 -3.518 -0.325) 3.545 2.703 ( 2.341 -3.729 -2.797) 5.216 2.922 ( 0.524 1.331 0.539) 1.529 2.927 ( 0.776 0.719 0.368) 1.120 2.952 ( -0.686 0.676 0.833) 1.273 2.960 ( -0.750 0.150 0.566) 0.951 3.089 ( -0.183 1.238 0.294) 1.286 3.093 ( 0.083 0.732 0.370) 0.824 3.112 ( -0.265 -0.470 1.688) 1.772 3.151 ( -0.073 -3.136 1.047) 3.307 3.249 ( -0.127 3.135 -0.034) 3.138 3.276 ( -0.512 1.337 -0.077) 1.434 3.291 ( -0.842 -0.253 -0.325) 0.937 3.304 ( -0.999 -2.266 -0.054) 2.478 4.452 ( 0.741 2.328 0.814) 2.575 4.480 ( 0.700 0.142 -0.266) 0.762 4.487 ( -0.338 -0.075 0.488) 0.598 4.512 ( -0.404 -2.495 0.463) 2.570 4.524 ( -0.033 1.068 0.586) 1.219 4.541 ( 0.485 -0.863 0.710) 1.218 4.622 ( -0.567 1.319 -0.277) 1.463 4.643 ( -0.847 -0.720 -1.121) 1.579 4.981 ( -0.639 0.803 -0.045) 1.027 5.004 ( 0.021 -1.673 -0.324) 1.705 5.061 ( -1.631 1.200 -0.643) 2.124 5.088 ( -1.123 -1.628 -1.423) 2.436 5.166 ( 1.372 1.228 -0.043) 1.842 5.182 ( 1.293 -0.161 -0.384) 1.358 5.228 ( 1.907 0.960 1.893) 2.854 5.252 ( 2.789 -1.153 1.854) 3.542 5.380 ( 0.326 2.512 -0.680) 2.623 5.428 ( -0.781 -2.405 -2.772) 3.752 5.498 ( -2.876 1.556 -0.283) 3.282 5.529 ( -2.575 -1.422 -1.643) 3.370 10.636 ( 0.146 0.860 0.096) 0.878 10.643 ( 0.217 1.211 -0.168) 1.242 10.655 ( 0.153 -0.804 0.188) 0.840 10.670 ( 0.224 -1.416 -0.377) 1.482 11.043 ( 0.139 0.951 -1.151) 1.500 11.056 ( 0.502 -0.567 -1.587) 1.759 11.117 ( -1.615 1.171 -0.963) 2.215 11.130 ( -1.681 -0.088 -2.004) 2.617 11.182 ( -0.001 0.861 1.122) 1.415 11.187 ( 0.716 0.417 0.598) 1.022 11.223 ( -0.347 -0.634 1.218) 1.416 11.238 ( -0.427 -2.014 0.123) 2.063 11.431 ( 1.805 2.547 1.766) 3.586 11.479 ( 1.891 -2.622 1.850) 3.724 11.572 ( -1.631 3.624 0.393) 3.994 11.638 ( -2.051 -3.480 0.177) 4.044======================= Grid point 37 (18/27) =======================q-point: ( 0.40 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( 8.492 2.410 2.168) 9.089 0.834 ( 3.354 -5.772 0.201) 6.679 0.871 ( 7.821 8.134 7.115) 13.340 0.917 ( -3.597 -1.263 1.030) 3.949 0.932 ( -5.512 -1.689 0.539) 5.790 1.041 ( 3.523 -6.628 4.213) 8.608 1.057 ( -5.544 3.385 3.143) 7.216 1.112 ( -0.260 6.454 0.198) 6.462 1.149 ( -1.214 5.756 -0.121) 5.884 1.165 ( -4.388 -5.370 1.767) 7.156 1.233 ( 2.016 -5.875 0.226) 6.216 1.275 ( -1.137 -6.529 -0.691) 6.663 1.390 ( 6.388 2.271 -0.571) 6.803 1.419 ( 3.872 -0.200 -2.652) 4.698 1.447 ( 0.916 2.140 -0.773) 2.453 1.468 ( -0.305 -0.025 -0.504) 0.590 1.535 ( 2.066 4.034 0.543) 4.565 1.553 ( 0.036 4.160 0.738) 4.225 1.608 ( 0.606 0.476 1.885) 2.037 1.640 ( -1.251 -1.418 0.354) 1.924 1.696 ( 0.610 2.802 3.477) 4.507 1.744 ( -1.457 0.152 3.157) 3.480 1.759 ( -0.967 -0.343 1.328) 1.678 1.779 ( -1.600 1.082 3.739) 4.208 1.840 ( 0.330 1.428 -0.400) 1.519 1.864 ( -1.011 -1.300 1.956) 2.557 1.890 ( 0.571 -4.324 -0.103) 4.362 1.918 ( -0.003 -2.099 -2.261) 3.086 1.952 ( -0.328 -2.665 1.963) 3.326 1.989 ( 2.946 -2.603 0.436) 3.955 2.003 ( -1.008 1.863 -0.835) 2.277 2.015 ( 1.229 1.227 0.999) 2.003 2.065 ( -0.888 -0.619 2.448) 2.676 2.094 ( 3.051 -2.665 1.971) 4.505 2.111 ( -4.576 4.068 2.703) 6.693 2.185 ( -4.207 -3.478 1.436) 5.645 2.357 ( 2.469 2.160 -3.424) 4.742 2.382 ( 1.245 2.842 -2.919) 4.260 2.398 ( 1.906 -1.670 -1.708) 3.057 2.446 ( -1.035 -2.300 -2.825) 3.787 2.482 ( 2.374 4.014 -3.133) 5.618 2.521 ( 1.946 2.875 -1.904) 3.960 2.550 ( -0.211 1.116 -0.896) 1.446 2.577 ( 2.463 0.493 -3.251) 4.108 2.580 ( -1.580 1.385 -1.185) 2.412 2.603 ( -2.115 1.992 -1.292) 3.180 2.641 ( -0.465 -3.413 -1.206) 3.649 2.693 ( -2.959 -4.076 -3.042) 5.885 2.933 ( 0.483 1.314 0.844) 1.635 2.941 ( -0.331 0.543 0.870) 1.078 2.943 ( 0.536 0.295 0.516) 0.800 2.950 ( -0.265 -0.001 0.725) 0.772 3.087 ( 0.120 0.942 0.813) 1.250 3.094 ( -0.305 0.384 0.926) 1.048 3.111 ( 0.699 -2.141 1.363) 2.633 3.137 ( -1.258 -3.360 1.205) 3.785 3.248 ( 0.080 2.214 0.465) 2.264 3.257 ( -0.876 1.658 0.597) 1.968 3.280 ( -0.290 -0.699 0.027) 0.757 3.282 ( -0.648 -1.468 0.060) 1.606 4.468 ( 0.808 1.619 0.869) 2.007 4.482 ( -0.358 0.756 0.671) 1.072 4.495 ( 0.422 -0.665 0.071) 0.791 4.501 ( -0.371 -1.079 -0.031) 1.142 4.549 ( 2.041 0.616 0.981) 2.347 4.563 ( 1.752 -0.896 1.040) 2.226 4.596 ( -1.814 0.741 0.892) 2.153 4.611 ( -2.137 -0.882 0.452) 2.356 4.985 ( 1.085 1.412 -1.301) 2.206 5.016 ( 0.858 -1.525 -1.578) 2.357 5.021 ( -1.629 0.934 -1.229) 2.245 5.053 ( -1.925 -1.977 -1.812) 3.301 5.214 ( 2.104 0.992 -0.886) 2.490 5.225 ( 2.914 0.370 -1.220) 3.181 5.248 ( -0.248 1.427 -0.130) 1.454 5.280 ( -0.717 -1.355 0.460) 1.601 5.388 ( 0.536 3.064 0.518) 3.153 5.406 ( -0.845 1.184 -0.108) 1.459 5.456 ( -0.968 -2.011 -0.069) 2.233 5.466 ( -2.384 -2.715 -0.666) 3.674 10.640 ( 0.245 1.133 0.045) 1.160 10.645 ( -0.090 1.333 -0.087) 1.339 10.661 ( 0.420 -1.010 -0.020) 1.094 10.669 ( -0.276 -1.218 -0.280) 1.280 11.051 ( 0.724 1.279 -1.957) 2.447 11.069 ( 0.334 -0.098 -2.209) 2.236 11.080 ( -1.127 0.309 -2.257) 2.541 11.097 ( -1.417 -0.880 -2.519) 3.021 11.187 ( 0.472 1.356 1.533) 2.101 11.196 ( -0.108 1.211 1.200) 1.708 11.218 ( 0.164 -1.537 1.225) 1.973 11.227 ( -0.566 -1.692 0.781) 1.948 11.476 ( 2.324 3.046 1.596) 4.151 11.516 ( -0.181 1.818 0.506) 1.895 11.542 ( 0.532 -1.491 2.580) 3.027 11.588 ( -2.563 -3.408 1.489) 4.517======================= Grid point 50 (19/27) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 0.000 0.000 11.897) 11.897 0.583 ( 0.000 0.000 11.554) 11.554 0.740 ( 0.000 0.000 -6.165) 6.165 0.767 ( 0.000 0.000 -6.886) 6.886 0.933 ( 0.000 0.000 3.638) 3.638 1.013 ( 0.000 0.000 15.926) 15.926 1.040 ( 0.000 0.000 -6.303) 6.303 1.218 ( 0.000 0.000 1.457) 1.457 1.230 ( 0.000 0.000 1.882) 1.882 1.256 ( 0.000 0.000 -5.943) 5.943 1.273 ( 0.000 0.000 2.598) 2.598 1.281 ( 0.000 0.000 1.968) 1.968 1.349 ( 0.000 0.000 -1.800) 1.800 1.384 ( 0.000 0.000 -7.099) 7.099 1.454 ( 0.000 0.000 4.720) 4.720 1.507 ( 0.000 0.000 1.896) 1.896 1.508 ( 0.000 0.000 4.178) 4.178 1.566 ( 0.000 0.000 1.627) 1.627 1.581 ( 0.000 0.000 -4.804) 4.804 1.617 ( 0.000 0.000 -1.144) 1.144 1.623 ( 0.000 0.000 -0.766) 0.766 1.624 ( 0.000 0.000 0.837) 0.837 1.661 ( 0.000 0.000 1.804) 1.804 1.715 ( 0.000 0.000 -3.719) 3.719 1.803 ( 0.000 0.000 3.039) 3.039 1.878 ( 0.000 0.000 -2.371) 2.371 1.900 ( 0.000 0.000 0.049) 0.049 1.924 ( 0.000 0.000 -1.716) 1.716 1.973 ( 0.000 0.000 5.740) 5.740 1.981 ( 0.000 0.000 0.941) 0.941 2.013 ( 0.000 0.000 -2.366) 2.366 2.096 ( 0.000 0.000 -2.827) 2.827 2.140 ( 0.000 0.000 4.543) 4.543 2.172 ( 0.000 0.000 1.735) 1.735 2.265 ( 0.000 0.000 7.103) 7.103 2.308 ( 0.000 0.000 -1.589) 1.589 2.333 ( 0.000 0.000 -4.236) 4.236 2.388 ( 0.000 0.000 -4.912) 4.912 2.396 ( 0.000 0.000 -0.235) 0.235 2.418 ( 0.000 0.000 0.750) 0.750 2.421 ( 0.000 0.000 0.567) 0.567 2.478 ( 0.000 0.000 -6.080) 6.080 2.537 ( 0.000 0.000 1.155) 1.155 2.552 ( 0.000 0.000 2.511) 2.511 2.567 ( 0.000 0.000 -1.720) 1.720 2.631 ( 0.000 0.000 -5.092) 5.092 2.733 ( 0.000 0.000 4.930) 4.930 2.840 ( 0.000 0.000 -5.242) 5.242 2.860 ( 0.000 0.000 0.114) 0.114 2.863 ( 0.000 0.000 -0.192) 0.192 2.939 ( 0.000 0.000 0.564) 0.564 2.949 ( 0.000 0.000 -0.369) 0.369 3.075 ( 0.000 0.000 1.027) 1.027 3.095 ( 0.000 0.000 -0.521) 0.521 3.142 ( 0.000 0.000 0.683) 0.683 3.160 ( 0.000 0.000 -0.931) 0.931 3.202 ( 0.000 0.000 0.411) 0.411 3.207 ( 0.000 0.000 -0.789) 0.789 3.283 ( 0.000 0.000 2.441) 2.441 3.331 ( 0.000 0.000 -2.144) 2.144 4.401 ( 0.000 0.000 0.596) 0.596 4.414 ( 0.000 0.000 -0.601) 0.601 4.524 ( 0.000 0.000 1.101) 1.101 4.527 ( 0.000 0.000 2.266) 2.266 4.554 ( 0.000 0.000 -0.606) 0.606 4.571 ( 0.000 0.000 -1.387) 1.387 4.574 ( 0.000 0.000 -0.485) 0.485 4.578 ( 0.000 0.000 -2.564) 2.564 5.061 ( 0.000 0.000 0.028) 0.028 5.061 ( 0.000 0.000 0.105) 0.105 5.089 ( 0.000 0.000 0.286) 0.286 5.100 ( 0.000 0.000 -0.960) 0.960 5.159 ( 0.000 0.000 1.245) 1.245 5.181 ( 0.000 0.000 -0.849) 0.849 5.232 ( 0.000 0.000 2.807) 2.807 5.287 ( 0.000 0.000 -2.197) 2.197 5.371 ( 0.000 0.000 4.266) 4.266 5.395 ( 0.000 0.000 3.658) 3.658 5.450 ( 0.000 0.000 -3.436) 3.436 5.469 ( 0.000 0.000 -3.359) 3.359 10.618 ( 0.000 0.000 0.140) 0.140 10.619 ( 0.000 0.000 -0.024) 0.024 10.688 ( 0.000 0.000 -0.136) 0.136 10.689 ( 0.000 0.000 -0.235) 0.235 11.018 ( 0.000 0.000 -0.338) 0.338 11.023 ( 0.000 0.000 -0.926) 0.926 11.130 ( 0.000 0.000 1.639) 1.639 11.159 ( 0.000 0.000 0.350) 0.350 11.164 ( 0.000 0.000 -1.485) 1.485 11.166 ( 0.000 0.000 -0.304) 0.304 11.230 ( 0.000 0.000 2.523) 2.523 11.281 ( 0.000 0.000 -2.489) 2.489 11.398 ( 0.000 0.000 2.020) 2.020 11.440 ( 0.000 0.000 -1.985) 1.985 11.620 ( 0.000 0.000 4.402) 4.402 11.701 ( 0.000 0.000 -3.351) 3.351======================= Grid point 51 (20/27) =======================q-point: ( 0.20 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( 6.998 0.000 8.224) 10.799 0.665 ( 9.038 0.000 11.058) 14.281 0.791 ( 1.981 0.000 -5.070) 5.443 0.867 ( 9.965 0.000 -7.215) 12.303 0.955 ( 1.965 0.000 3.691) 4.182 1.052 ( 0.798 0.000 -4.752) 4.819 1.101 ( 7.083 0.000 10.045) 12.291 1.185 ( -4.313 0.000 1.182) 4.472 1.195 ( -1.229 0.000 0.293) 1.263 1.197 ( -2.662 0.000 0.838) 2.791 1.254 ( -1.577 0.000 4.179) 4.467 1.311 ( 0.946 0.000 0.118) 0.954 1.354 ( -0.854 0.000 -3.547) 3.648 1.403 ( 1.739 0.000 -2.764) 3.266 1.487 ( 3.939 0.000 1.860) 4.356 1.528 ( 1.135 0.000 -0.573) 1.271 1.553 ( 3.622 0.000 3.537) 5.063 1.559 ( -3.358 0.000 2.829) 4.391 1.593 ( -1.190 0.000 0.040) 1.190 1.603 ( -3.506 0.000 1.799) 3.941 1.606 ( 2.058 0.000 0.088) 2.060 1.670 ( 4.690 0.000 -0.726) 4.745 1.677 ( 4.493 0.000 -0.683) 4.544 1.697 ( -0.229 0.000 -6.001) 6.006 1.794 ( -0.133 0.000 3.970) 3.972 1.885 ( 1.282 0.000 -3.108) 3.362 1.921 ( 1.432 0.000 0.460) 1.504 1.950 ( 1.031 0.000 -2.500) 2.704 1.979 ( 0.060 0.000 5.189) 5.189 1.998 ( 1.358 0.000 1.085) 1.739 2.034 ( 2.433 0.000 -2.062) 3.189 2.065 ( -1.745 0.000 -0.395) 1.789 2.138 ( -2.002 0.000 3.391) 3.938 2.177 ( 1.004 0.000 2.269) 2.481 2.268 ( -3.339 0.000 0.377) 3.360 2.268 ( 0.423 0.000 6.553) 6.567 2.331 ( -0.852 0.000 -5.273) 5.341 2.343 ( -4.655 0.000 -1.818) 4.998 2.369 ( -1.768 0.000 -2.077) 2.728 2.404 ( -5.920 0.000 -4.259) 7.293 2.416 ( -0.081 0.000 0.126) 0.150 2.421 ( -0.187 0.000 -1.461) 1.472 2.499 ( -2.974 0.000 0.555) 3.025 2.525 ( -1.865 0.000 -0.543) 1.942 2.559 ( -1.381 0.000 0.350) 1.425 2.609 ( -0.876 0.000 -2.583) 2.727 2.744 ( 0.354 0.000 1.850) 1.883 2.819 ( -2.123 0.000 -4.387) 4.874 2.866 ( 0.378 0.000 0.044) 0.381 2.868 ( 0.475 0.000 -0.216) 0.522 2.936 ( -0.137 0.000 0.345) 0.372 2.942 ( -0.511 0.000 -0.142) 0.530 3.092 ( 0.738 0.000 0.849) 1.125 3.094 ( 1.421 0.000 0.466) 1.495 3.159 ( 1.475 0.000 0.797) 1.677 3.177 ( 1.552 0.000 -0.874) 1.781 3.218 ( 1.572 0.000 1.356) 2.076 3.249 ( 2.220 0.000 -1.459) 2.656 3.272 ( -1.059 0.000 2.195) 2.437 3.315 ( -1.474 0.000 -1.944) 2.439 4.417 ( 1.368 0.000 0.784) 1.577 4.433 ( 1.750 0.000 -0.833) 1.938 4.518 ( -0.887 0.000 2.114) 2.293 4.522 ( 0.033 0.000 1.079) 1.079 4.546 ( -0.569 0.000 -1.035) 1.181 4.564 ( -1.235 0.000 -2.341) 2.647 4.577 ( 1.517 0.000 1.143) 1.900 4.607 ( 1.747 0.000 -1.828) 2.528 5.028 ( -3.355 0.000 1.668) 3.747 5.048 ( -1.358 0.000 -0.520) 1.454 5.060 ( -3.409 0.000 0.846) 3.512 5.091 ( -4.192 0.000 -1.852) 4.583 5.122 ( 2.800 0.000 -0.201) 2.808 5.123 ( 2.311 0.000 -0.361) 2.339 5.318 ( 3.808 0.000 3.741) 5.338 5.343 ( -2.566 0.000 3.867) 4.641 5.376 ( 2.210 0.000 0.820) 2.357 5.412 ( 2.310 0.000 -1.057) 2.541 5.415 ( -3.215 0.000 -3.158) 4.507 5.469 ( -0.026 0.000 -3.672) 3.672 10.619 ( 0.074 0.000 0.225) 0.237 10.621 ( 0.090 0.000 -0.022) 0.093 10.679 ( -0.413 0.000 0.188) 0.454 10.686 ( -0.283 0.000 -0.565) 0.633 11.015 ( -0.106 0.000 0.302) 0.320 11.033 ( 0.685 0.000 -1.480) 1.631 11.097 ( -2.634 0.000 0.129) 2.637 11.110 ( -2.919 0.000 -1.048) 3.101 11.162 ( 0.258 0.000 0.328) 0.417 11.168 ( 0.185 0.000 -0.266) 0.324 11.267 ( 1.901 0.000 1.891) 2.682 11.293 ( 0.810 0.000 -0.678) 1.057 11.398 ( 0.026 0.000 1.585) 1.585 11.432 ( -0.678 0.000 -1.691) 1.822 11.636 ( 1.333 0.000 3.886) 4.108 11.701 ( -0.100 0.000 -2.288) 2.290======================= Grid point 52 (21/27) =======================q-point: ( 0.40 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 4.380 0.000 0.919) 4.476 0.828 ( 0.864 0.000 -2.465) 2.612 0.862 ( 8.939 0.000 10.027) 13.433 1.010 ( 2.947 0.000 3.212) 4.359 1.027 ( -4.271 0.000 0.200) 4.275 1.052 ( -0.932 0.000 -0.674) 1.150 1.085 ( 4.872 0.000 -1.800) 5.194 1.160 ( 0.207 0.000 2.539) 2.547 1.196 ( -2.549 0.000 -6.183) 6.688 1.196 ( -0.302 0.000 3.237) 3.251 1.224 ( 0.106 0.000 -0.198) 0.225 1.292 ( -4.403 0.000 -1.928) 4.806 1.394 ( 8.024 0.000 6.339) 10.225 1.464 ( 2.649 0.000 0.203) 2.657 1.481 ( -1.463 0.000 2.373) 2.788 1.514 ( -3.640 0.000 -0.829) 3.733 1.537 ( 0.588 0.000 0.931) 1.102 1.567 ( 1.065 0.000 -0.460) 1.160 1.617 ( 2.058 0.000 3.559) 4.112 1.620 ( 2.253 0.000 -1.822) 2.898 1.639 ( 0.514 0.000 2.238) 2.296 1.675 ( -2.278 0.000 -5.725) 6.162 1.739 ( 0.669 0.000 2.796) 2.875 1.752 ( 0.567 0.000 0.616) 0.837 1.870 ( 7.274 0.000 3.854) 8.232 1.949 ( 1.577 0.000 1.631) 2.268 1.971 ( 0.189 0.000 0.651) 0.678 1.971 ( 0.755 0.000 1.888) 2.034 1.973 ( 5.773 0.000 -1.523) 5.971 2.026 ( -2.008 0.000 1.520) 2.518 2.037 ( 2.219 0.000 -0.996) 2.432 2.067 ( -0.001 0.000 -2.718) 2.718 2.074 ( -3.043 0.000 6.754) 7.408 2.163 ( -7.067 0.000 1.998) 7.344 2.186 ( 0.407 0.000 0.218) 0.462 2.240 ( -4.330 0.000 -2.574) 5.037 2.287 ( 1.439 0.000 4.357) 4.588 2.292 ( -1.053 0.000 -6.515) 6.599 2.314 ( -2.516 0.000 -5.392) 5.951 2.325 ( -2.101 0.000 1.403) 2.526 2.410 ( -0.114 0.000 -1.398) 1.403 2.416 ( -0.449 0.000 -2.282) 2.326 2.445 ( -1.225 0.000 -0.413) 1.293 2.466 ( -2.789 0.000 -2.027) 3.447 2.555 ( 0.942 0.000 0.791) 1.230 2.585 ( -1.564 0.000 -1.454) 2.136 2.747 ( 0.279 0.000 -0.403) 0.490 2.769 ( -1.953 0.000 -2.002) 2.797 2.873 ( 0.311 0.000 -0.046) 0.314 2.876 ( 0.124 0.000 -0.343) 0.365 2.934 ( -0.097 0.000 0.197) 0.219 2.935 ( -0.077 0.000 0.160) 0.178 3.116 ( 1.052 0.000 0.503) 1.166 3.121 ( 0.664 0.000 -0.009) 0.664 3.198 ( 2.051 0.000 1.124) 2.339 3.220 ( 2.364 0.000 -0.986) 2.562 3.241 ( -1.805 0.000 1.633) 2.434 3.255 ( 1.578 0.000 1.761) 2.364 3.273 ( -2.412 0.000 -1.457) 2.818 3.273 ( 0.027 0.000 0.129) 0.132 4.453 ( 1.870 0.000 1.200) 2.222 4.477 ( 1.804 0.000 -0.991) 2.058 4.493 ( -1.002 0.000 1.379) 1.704 4.529 ( -2.076 0.000 -1.837) 2.772 4.530 ( 0.591 0.000 0.647) 0.876 4.539 ( -0.212 0.000 -0.123) 0.245 4.614 ( 1.625 0.000 0.862) 1.839 4.631 ( 0.243 0.000 -0.719) 0.759 4.978 ( -0.556 0.000 1.301) 1.415 5.002 ( -2.374 0.000 -0.260) 2.388 5.027 ( -0.513 0.000 -1.442) 1.531 5.035 ( -1.291 0.000 -2.051) 2.423 5.182 ( 3.396 0.000 1.049) 3.555 5.204 ( 3.978 0.000 -0.951) 4.090 5.276 ( -2.917 0.000 2.375) 3.762 5.326 ( -4.869 0.000 -2.315) 5.391 5.371 ( 1.421 0.000 4.126) 4.364 5.387 ( -0.228 0.000 3.469) 3.476 5.451 ( 1.000 0.000 -3.540) 3.679 5.464 ( -0.428 0.000 -3.859) 3.882 10.619 ( 0.015 0.000 0.231) 0.232 10.621 ( -0.113 0.000 0.100) 0.150 10.677 ( 0.151 0.000 -0.045) 0.157 10.681 ( -0.208 0.000 -0.457) 0.502 11.017 ( 0.414 0.000 0.748) 0.855 11.040 ( -1.576 0.000 0.664) 1.710 11.051 ( 0.325 0.000 -2.566) 2.586 11.069 ( -1.255 0.000 -2.130) 2.472 11.168 ( 0.265 0.000 0.193) 0.328 11.171 ( 0.012 0.000 -0.075) 0.076 11.296 ( 0.863 0.000 1.692) 1.900 11.304 ( 0.101 0.000 0.864) 0.870 11.402 ( 0.410 0.000 0.454) 0.612 11.415 ( -0.812 0.000 -0.821) 1.155 11.667 ( 1.426 0.000 2.235) 2.651 11.692 ( -0.854 0.000 -0.039) 0.855======================= Grid point 55 (22/27) =======================q-point: ( 0.00 0.20 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 0.000 4.554 8.201) 9.380 0.653 ( 0.000 6.295 8.216) 10.350 0.753 ( 0.000 1.815 -2.501) 3.091 0.853 ( 0.000 8.469 -5.557) 10.129 0.954 ( 0.000 2.065 0.769) 2.203 1.002 ( 0.000 -3.520 -4.596) 5.789 1.084 ( 0.000 5.994 11.589) 13.048 1.174 ( 0.000 -3.982 0.961) 4.096 1.191 ( 0.000 -4.175 1.107) 4.319 1.227 ( 0.000 -3.530 -2.858) 4.542 1.267 ( 0.000 2.441 4.019) 4.702 1.292 ( 0.000 0.341 2.861) 2.881 1.340 ( 0.000 -0.080 -0.129) 0.152 1.369 ( 0.000 -4.965 -0.453) 4.986 1.412 ( 0.000 -3.622 3.454) 5.005 1.499 ( 0.000 -3.576 -3.136) 4.756 1.514 ( 0.000 3.834 -6.126) 7.227 1.519 ( 0.000 -5.389 -2.563) 5.968 1.590 ( 0.000 3.824 3.821) 5.406 1.636 ( 0.000 2.564 -1.689) 3.071 1.666 ( 0.000 4.362 1.698) 4.681 1.672 ( 0.000 4.136 0.070) 4.137 1.704 ( 0.000 3.968 2.193) 4.533 1.758 ( 0.000 3.437 -3.012) 4.570 1.850 ( 0.000 3.862 4.153) 5.671 1.898 ( 0.000 0.177 -1.201) 1.214 1.920 ( 0.000 0.964 3.713) 3.836 1.920 ( 0.000 -0.341 -0.870) 0.934 1.983 ( 0.000 2.965 -0.568) 3.019 2.001 ( 0.000 1.721 2.414) 2.965 2.024 ( 0.000 1.280 -2.145) 2.498 2.074 ( 0.000 -2.659 -1.979) 3.314 2.138 ( 0.000 -0.186 3.544) 3.549 2.152 ( 0.000 -1.782 1.914) 2.615 2.193 ( 0.000 -5.000 5.816) 7.670 2.277 ( 0.000 -3.325 -2.662) 4.260 2.302 ( 0.000 -7.201 -0.365) 7.210 2.334 ( 0.000 -3.868 -3.607) 5.288 2.351 ( 0.000 -0.043 -4.266) 4.266 2.358 ( 0.000 -3.403 -4.010) 5.259 2.442 ( 0.000 -0.650 3.902) 3.956 2.523 ( 0.000 -0.908 0.048) 0.909 2.537 ( 0.000 -1.562 -2.947) 3.335 2.548 ( 0.000 1.249 -4.325) 4.502 2.560 ( 0.000 1.202 1.924) 2.268 2.613 ( 0.000 -1.144 -3.266) 3.461 2.702 ( 0.000 -2.665 3.082) 4.074 2.762 ( 0.000 -6.477 -2.479) 6.935 2.885 ( 0.000 2.277 0.326) 2.300 2.891 ( 0.000 2.368 -0.118) 2.371 2.954 ( 0.000 1.425 0.277) 1.451 2.956 ( 0.000 0.822 0.095) 0.828 3.085 ( 0.000 0.848 0.953) 1.276 3.097 ( 0.000 0.173 0.295) 0.342 3.164 ( 0.000 -0.586 1.205) 1.340 3.180 ( 0.000 3.479 0.476) 3.512 3.192 ( 0.000 -1.527 -0.750) 1.702 3.213 ( 0.000 2.030 -1.419) 2.477 3.299 ( 0.000 0.915 1.065) 1.404 3.327 ( 0.000 -0.569 -1.480) 1.586 4.418 ( 0.000 1.713 0.679) 1.843 4.432 ( 0.000 1.718 -0.796) 1.893 4.517 ( 0.000 -0.517 1.161) 1.271 4.533 ( 0.000 0.405 1.646) 1.695 4.546 ( 0.000 -1.219 -1.605) 2.016 4.556 ( 0.000 -0.476 -0.030) 0.477 4.583 ( 0.000 0.906 -0.465) 1.018 4.597 ( 0.000 1.132 -2.328) 2.588 5.038 ( 0.000 -1.865 0.225) 1.879 5.042 ( 0.000 -2.277 -0.222) 2.288 5.077 ( 0.000 -1.006 0.558) 1.150 5.086 ( 0.000 -0.461 -0.412) 0.619 5.169 ( 0.000 1.000 1.241) 1.593 5.189 ( 0.000 0.760 -0.596) 0.966 5.239 ( 0.000 0.600 3.079) 3.137 5.285 ( 0.000 -0.579 0.676) 0.890 5.330 ( 0.000 -1.490 1.720) 2.276 5.410 ( 0.000 -2.790 -4.316) 5.139 5.465 ( 0.000 3.984 0.936) 4.092 5.500 ( 0.000 1.813 -1.995) 2.696 10.623 ( 0.000 0.594 0.071) 0.599 10.624 ( 0.000 0.486 0.013) 0.486 10.679 ( 0.000 -1.008 -0.017) 1.008 10.680 ( 0.000 -0.836 -0.169) 0.853 11.022 ( 0.000 0.547 -0.175) 0.575 11.027 ( 0.000 0.421 -0.782) 0.888 11.127 ( 0.000 -0.292 1.107) 1.145 11.154 ( 0.000 -0.812 -1.305) 1.537 11.165 ( 0.000 0.797 1.031) 1.303 11.179 ( 0.000 1.036 -0.387) 1.106 11.238 ( 0.000 0.298 1.008) 1.051 11.264 ( 0.000 -1.591 -1.544) 2.217 11.411 ( 0.000 1.466 2.242) 2.679 11.459 ( 0.000 1.593 -2.323) 2.817 11.609 ( 0.000 -0.967 4.171) 4.281 11.682 ( 0.000 -1.890 -2.883) 3.448======================= Grid point 56 (23/27) =======================q-point: ( 0.20 0.20 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 6.290 1.090 7.825) 10.099 0.745 ( 6.438 4.589 4.897) 9.300 0.801 ( 3.984 0.679 -0.204) 4.046 0.896 ( 3.326 4.997 -2.427) 6.475 0.977 ( 2.231 1.884 -0.866) 3.046 1.016 ( 0.997 -3.051 -4.307) 5.371 1.135 ( -1.483 -3.578 1.794) 4.268 1.146 ( 3.061 2.429 2.711) 4.756 1.194 ( -0.306 -0.170 0.396) 0.529 1.207 ( -0.614 0.266 0.491) 0.830 1.267 ( -1.937 1.072 4.764) 5.254 1.328 ( 3.015 2.383 3.186) 4.992 1.351 ( 1.965 -4.063 4.157) 6.136 1.373 ( 0.232 -1.139 -4.117) 4.278 1.422 ( 0.568 -6.288 1.583) 6.509 1.472 ( -1.267 -6.201 -1.613) 6.532 1.540 ( 1.725 -0.322 -0.662) 1.875 1.561 ( 0.644 3.228 -0.751) 3.376 1.583 ( -1.443 1.541 1.293) 2.476 1.595 ( -1.933 1.343 -0.373) 2.383 1.668 ( 2.968 1.717 -0.083) 3.429 1.704 ( 3.604 4.109 -2.396) 5.968 1.739 ( 2.572 5.873 0.997) 6.489 1.756 ( 0.520 4.093 -1.430) 4.367 1.824 ( -1.512 2.771 4.925) 5.850 1.894 ( -0.285 0.194 -0.623) 0.712 1.938 ( 1.111 0.899 -0.163) 1.438 1.950 ( 1.894 0.390 0.554) 2.012 1.988 ( 0.281 1.194 0.960) 1.557 1.993 ( -0.118 -0.422 2.333) 2.374 2.047 ( 0.301 0.190 -0.867) 0.937 2.063 ( 0.235 0.448 -1.842) 1.910 2.130 ( -1.822 -1.425 2.730) 3.579 2.162 ( 1.236 -1.774 3.930) 4.486 2.195 ( 0.713 -5.523 5.138) 7.577 2.220 ( -4.125 -3.704 -2.248) 5.982 2.294 ( -1.033 -4.642 -2.865) 5.552 2.321 ( -0.665 -1.505 -3.702) 4.051 2.354 ( -0.738 1.005 -3.146) 3.384 2.367 ( 0.324 -0.718 -2.224) 2.359 2.442 ( 0.031 -0.111 1.005) 1.011 2.458 ( -3.574 -0.867 0.247) 3.686 2.516 ( -1.824 -0.317 -0.682) 1.973 2.546 ( -1.347 3.340 -3.068) 4.731 2.553 ( -0.833 0.402 0.373) 0.997 2.588 ( -1.523 -1.306 -2.256) 3.019 2.703 ( -0.242 -3.580 1.231) 3.794 2.757 ( -1.109 -5.527 -3.156) 6.460 2.893 ( 0.542 2.469 0.289) 2.545 2.898 ( 0.584 2.463 -0.204) 2.539 2.951 ( -0.157 1.287 0.333) 1.339 2.952 ( -0.303 0.873 0.195) 0.944 3.087 ( 0.508 -0.035 0.617) 0.800 3.091 ( 0.256 0.230 0.337) 0.482 3.174 ( 0.886 -0.976 1.241) 1.810 3.191 ( 0.638 1.386 -0.519) 1.612 3.210 ( 1.688 0.182 1.462) 2.241 3.247 ( 1.982 0.493 -1.501) 2.535 3.284 ( -1.317 0.750 1.245) 1.961 3.315 ( -1.237 -0.314 -1.447) 1.929 4.433 ( 1.253 1.635 0.802) 2.211 4.448 ( 1.425 1.437 -0.795) 2.175 4.510 ( -0.479 -0.579 1.168) 1.388 4.527 ( -0.648 -0.100 0.563) 0.864 4.540 ( -0.106 -0.207 0.062) 0.241 4.564 ( 0.508 -0.174 -0.373) 0.654 4.591 ( 0.362 1.152 -0.478) 1.299 4.608 ( 1.200 0.247 -1.589) 2.006 5.010 ( -2.619 -1.468 1.658) 3.430 5.031 ( -1.038 -1.589 -0.415) 1.943 5.052 ( -2.129 -0.461 0.370) 2.210 5.074 ( -2.063 -1.081 -1.721) 2.896 5.143 ( 0.678 1.579 -0.030) 1.719 5.147 ( 0.547 1.932 -0.407) 2.049 5.305 ( -0.690 -2.420 3.736) 4.505 5.317 ( 3.579 -0.178 3.403) 4.942 5.362 ( 1.455 -1.318 -0.990) 2.198 5.393 ( -0.767 -1.543 -3.534) 3.932 5.455 ( -0.674 2.597 -0.162) 2.688 5.485 ( -1.271 1.248 -2.422) 3.006 10.625 ( 0.103 0.632 0.132) 0.654 10.626 ( 0.122 0.495 0.021) 0.510 10.673 ( -0.212 -0.642 0.202) 0.706 10.680 ( -0.114 -0.714 -0.483) 0.869 11.019 ( -0.221 0.400 0.111) 0.471 11.031 ( 0.370 -0.059 -1.197) 1.254 11.097 ( -2.624 -0.079 -0.104) 2.627 11.105 ( -2.600 -0.424 -0.877) 2.777 11.177 ( 0.216 1.252 0.173) 1.283 11.179 ( 0.239 0.997 -0.033) 1.026 11.259 ( 1.097 -0.914 0.989) 1.737 11.271 ( 0.370 -1.893 -0.250) 1.945 11.421 ( 0.905 2.238 1.804) 3.014 11.459 ( -0.026 2.382 -1.799) 2.985 11.620 ( 0.989 -1.494 3.774) 4.178 11.680 ( -0.278 -2.141 -1.928) 2.895======================= Grid point 57 (24/27) =======================q-point: ( 0.40 0.20 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 5.771 -0.202 2.263) 6.202 0.836 ( 1.389 0.823 -2.347) 2.849 0.919 ( 6.682 4.801 7.365) 11.043 0.966 ( 3.486 -2.855 2.320) 5.068 1.007 ( -1.019 -4.104 -0.368) 4.245 1.042 ( 2.546 -0.619 -2.108) 3.363 1.068 ( -5.523 2.363 4.062) 7.251 1.126 ( -3.971 -1.157 -0.052) 4.136 1.206 ( 2.451 -2.067 -0.116) 3.209 1.225 ( 1.342 1.539 -1.647) 2.623 1.274 ( 1.055 3.108 0.188) 3.288 1.322 ( -3.545 1.502 -1.986) 4.332 1.390 ( 1.938 -2.316 0.772) 3.117 1.407 ( 1.782 -6.136 0.724) 6.430 1.435 ( 1.816 -2.011 1.631) 3.163 1.459 ( 0.053 -4.945 -0.930) 5.032 1.507 ( -2.060 1.397 1.290) 2.804 1.512 ( -2.849 -0.631 0.361) 2.940 1.613 ( 2.202 1.648 1.215) 3.007 1.629 ( 1.263 0.689 -0.830) 1.661 1.740 ( 2.706 2.239 1.763) 3.930 1.758 ( 0.514 3.458 1.299) 3.729 1.775 ( 0.185 4.632 1.643) 4.918 1.787 ( -0.079 5.429 -0.147) 5.432 1.855 ( 5.831 -0.875 2.662) 6.470 1.919 ( 3.142 -2.850 -0.591) 4.283 1.944 ( -1.213 -1.706 1.707) 2.701 1.979 ( -0.746 -0.576 2.846) 2.998 1.984 ( 0.262 -1.645 -1.449) 2.208 1.999 ( 0.050 -0.622 1.343) 1.481 2.039 ( 0.165 0.709 0.872) 1.135 2.071 ( -1.579 -0.161 -1.379) 2.103 2.095 ( -0.285 -0.506 4.516) 4.553 2.123 ( -1.050 -1.094 3.432) 3.752 2.194 ( 0.177 0.840 0.808) 1.179 2.226 ( 1.164 -2.086 0.677) 2.483 2.262 ( -1.874 -0.855 -4.046) 4.540 2.288 ( -2.777 0.637 -4.497) 5.324 2.335 ( 0.244 2.750 -2.022) 3.422 2.348 ( -1.391 2.521 -1.756) 3.372 2.424 ( 0.315 -0.276 0.417) 0.591 2.453 ( -0.704 2.392 -0.130) 2.497 2.465 ( -0.964 0.886 -1.996) 2.387 2.497 ( -2.536 3.177 -2.079) 4.566 2.544 ( 0.569 -0.204 -0.493) 0.780 2.566 ( -0.971 -1.386 -1.862) 2.516 2.696 ( 0.007 -4.668 -0.671) 4.716 2.718 ( -1.969 -4.693 -2.363) 5.611 2.902 ( 0.386 2.642 0.085) 2.672 2.907 ( 0.095 2.720 -0.362) 2.746 2.948 ( -0.013 0.996 0.532) 1.130 2.949 ( -0.067 1.169 0.422) 1.245 3.106 ( 0.887 -0.896 0.445) 1.337 3.108 ( 0.748 -0.494 0.253) 0.932 3.197 ( 1.102 -2.662 0.903) 3.020 3.204 ( 0.488 -1.316 0.039) 1.404 3.239 ( 0.574 0.389 1.657) 1.796 3.252 ( -1.351 1.133 0.981) 2.018 3.274 ( 0.578 0.175 -0.401) 0.725 3.284 ( -1.067 0.378 -0.840) 1.409 4.464 ( 1.556 1.081 1.060) 2.171 4.483 ( 1.502 0.516 -0.851) 1.802 4.495 ( -0.918 0.125 1.184) 1.504 4.513 ( -0.845 -0.748 -0.469) 1.222 4.546 ( 0.653 1.363 0.578) 1.618 4.561 ( -0.597 1.585 -0.691) 1.829 4.612 ( 1.286 -0.219 0.866) 1.566 4.626 ( 0.184 -0.467 -0.415) 0.651 4.973 ( -0.310 -0.400 1.111) 1.221 4.998 ( -2.245 -0.328 -0.493) 2.322 5.015 ( -0.435 -1.135 -1.111) 1.647 5.028 ( -1.554 -0.676 -2.115) 2.710 5.188 ( 2.660 0.610 0.331) 2.749 5.199 ( 3.046 -0.294 -0.599) 3.118 5.272 ( -1.629 -0.589 1.981) 2.632 5.310 ( -3.780 -1.296 -1.213) 4.176 5.375 ( 1.848 0.529 2.853) 3.440 5.402 ( -0.500 0.833 1.549) 1.828 5.448 ( 0.221 -0.162 -2.512) 2.527 5.460 ( -0.886 -0.386 -2.745) 2.911 10.626 ( 0.031 0.681 0.163) 0.701 10.627 ( -0.044 0.652 0.070) 0.657 10.673 ( 0.177 -0.434 -0.014) 0.469 10.677 ( -0.142 -0.481 -0.384) 0.632 11.018 ( 0.383 0.197 0.329) 0.542 11.041 ( -0.826 0.001 -0.017) 0.826 11.044 ( -0.419 -0.458 -1.831) 1.933 11.064 ( -1.402 -0.468 -1.916) 2.420 11.181 ( 0.206 1.194 0.210) 1.230 11.183 ( 0.056 1.204 -0.006) 1.205 11.272 ( 0.272 -1.971 0.923) 2.194 11.274 ( 0.015 -2.265 0.641) 2.354 11.442 ( 0.914 3.504 0.923) 3.737 11.455 ( -0.340 3.598 -0.379) 3.634 11.645 ( 1.196 -2.339 2.216) 3.437 11.668 ( -0.923 -2.500 0.075) 2.666======================= Grid point 60 (25/27) =======================q-point: ( 0.00 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 0.000 5.730 2.247) 6.155 0.737 ( 0.000 1.087 -2.402) 2.636 0.825 ( 0.000 6.111 7.250) 9.482 0.926 ( 0.000 -4.603 -0.450) 4.625 0.994 ( 0.000 2.088 1.093) 2.357 1.014 ( 0.000 5.187 -1.659) 5.446 1.101 ( 0.000 -1.578 -0.513) 1.659 1.105 ( 0.000 -0.691 -0.110) 0.699 1.156 ( 0.000 -2.807 0.833) 2.928 1.177 ( 0.000 -0.268 -1.101) 1.133 1.275 ( 0.000 -3.787 -0.149) 3.790 1.276 ( 0.000 -2.920 -0.051) 2.920 1.339 ( 0.000 0.029 0.939) 0.940 1.344 ( 0.000 0.732 5.760) 5.807 1.382 ( 0.000 1.318 -1.460) 1.967 1.426 ( 0.000 -3.778 -2.440) 4.498 1.442 ( 0.000 4.634 5.439) 7.146 1.575 ( 0.000 -2.523 -1.110) 2.756 1.672 ( 0.000 3.249 2.208) 3.928 1.683 ( 0.000 1.891 0.155) 1.897 1.700 ( 0.000 2.073 -2.355) 3.138 1.751 ( 0.000 1.583 -2.159) 2.677 1.791 ( 0.000 1.992 0.667) 2.101 1.799 ( 0.000 4.917 2.024) 5.318 1.886 ( 0.000 -0.941 3.572) 3.693 1.893 ( 0.000 -2.091 4.310) 4.791 1.914 ( 0.000 0.693 0.105) 0.701 1.917 ( 0.000 -0.418 1.880) 1.926 2.022 ( 0.000 1.136 1.809) 2.136 2.029 ( 0.000 0.031 2.262) 2.262 2.050 ( 0.000 0.884 -3.509) 3.619 2.058 ( 0.000 1.713 -1.804) 2.488 2.130 ( 0.000 -0.778 2.560) 2.675 2.135 ( 0.000 -0.195 2.109) 2.118 2.139 ( 0.000 0.351 1.508) 1.548 2.198 ( 0.000 -4.770 -0.706) 4.822 2.209 ( 0.000 -1.527 -3.207) 3.552 2.262 ( 0.000 -4.457 -4.501) 6.334 2.305 ( 0.000 -0.865 -2.411) 2.561 2.330 ( 0.000 -2.092 -3.476) 4.057 2.422 ( 0.000 0.706 0.886) 1.133 2.483 ( 0.000 -4.341 -3.304) 5.455 2.517 ( 0.000 0.203 -1.320) 1.335 2.531 ( 0.000 -1.486 -3.191) 3.520 2.597 ( 0.000 2.646 0.705) 2.738 2.620 ( 0.000 0.988 -1.274) 1.612 2.659 ( 0.000 -1.885 0.670) 2.001 2.666 ( 0.000 -3.646 0.072) 3.646 2.922 ( 0.000 1.469 0.550) 1.569 2.927 ( 0.000 1.119 0.269) 1.151 2.974 ( 0.000 0.866 0.340) 0.930 2.977 ( 0.000 0.712 0.034) 0.712 3.099 ( 0.000 0.599 0.461) 0.756 3.100 ( 0.000 0.289 0.440) 0.526 3.146 ( 0.000 -0.664 1.232) 1.400 3.159 ( 0.000 -1.817 -0.024) 1.817 3.248 ( 0.000 3.630 0.165) 3.633 3.261 ( 0.000 2.582 -1.033) 2.781 3.299 ( 0.000 -1.007 -0.092) 1.011 3.304 ( 0.000 -2.066 -0.496) 2.124 4.454 ( 0.000 1.790 0.490) 1.856 4.461 ( 0.000 1.065 -0.332) 1.115 4.508 ( 0.000 -0.350 0.466) 0.583 4.518 ( 0.000 -1.498 -0.559) 1.599 4.541 ( 0.000 0.463 1.029) 1.128 4.549 ( 0.000 -0.394 0.461) 0.606 4.601 ( 0.000 0.946 -0.862) 1.280 4.610 ( 0.000 0.125 -1.800) 1.804 5.008 ( 0.000 -0.928 0.328) 0.984 5.010 ( 0.000 -0.980 0.098) 0.985 5.070 ( 0.000 -0.041 0.006) 0.041 5.075 ( 0.000 -0.586 -0.501) 0.770 5.191 ( 0.000 1.208 1.177) 1.687 5.201 ( 0.000 0.274 0.231) 0.358 5.249 ( 0.000 0.512 3.330) 3.369 5.264 ( 0.000 -1.283 3.783) 3.995 5.327 ( 0.000 0.965 -2.946) 3.100 5.360 ( 0.000 -2.532 -4.301) 4.991 5.515 ( 0.000 1.507 -0.496) 1.586 5.523 ( 0.000 0.524 -1.019) 1.146 10.636 ( 0.000 0.854 0.074) 0.857 10.638 ( 0.000 0.925 -0.076) 0.928 10.658 ( 0.000 -1.061 0.141) 1.071 10.661 ( 0.000 -1.104 -0.149) 1.114 11.035 ( 0.000 0.612 -0.143) 0.629 11.036 ( 0.000 0.418 -0.348) 0.544 11.123 ( 0.000 0.052 -0.108) 0.119 11.135 ( 0.000 -1.126 -1.157) 1.615 11.188 ( 0.000 1.525 1.040) 1.845 11.198 ( 0.000 0.802 0.155) 0.817 11.232 ( 0.000 -0.738 -0.011) 0.738 11.234 ( 0.000 -1.438 -0.393) 1.490 11.446 ( 0.000 2.129 1.716) 2.734 11.474 ( 0.000 -0.446 -0.669) 0.804 11.605 ( 0.000 0.980 1.736) 1.994 11.640 ( 0.000 -2.491 -1.464) 2.890======================= Grid point 61 (26/27) =======================q-point: ( 0.20 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 2.584 4.065 3.491) 5.949 0.758 ( 2.045 -1.899 -2.428) 3.699 0.874 ( 3.987 5.089 5.723) 8.634 0.947 ( 1.443 -3.109 -1.867) 3.903 1.001 ( 0.358 3.691 2.360) 4.396 1.043 ( 2.179 3.028 0.626) 3.782 1.087 ( -0.257 1.171 0.835) 1.461 1.157 ( 1.865 0.508 0.031) 1.933 1.172 ( 1.245 -3.432 -2.172) 4.248 1.216 ( -1.606 0.529 -1.580) 2.314 1.232 ( 2.587 -5.567 3.164) 6.906 1.277 ( 0.540 -1.172 0.434) 1.362 1.318 ( 0.394 -3.242 1.024) 3.423 1.325 ( -2.043 -2.683 1.672) 3.764 1.386 ( 0.039 -0.392 -3.189) 3.213 1.401 ( -0.402 -0.430 -2.734) 2.797 1.553 ( 4.694 3.281 4.423) 7.236 1.598 ( -1.607 -0.521 3.042) 3.479 1.635 ( -1.456 3.118 1.032) 3.592 1.644 ( 1.679 3.021 -1.619) 3.816 1.749 ( 1.264 5.302 0.234) 5.456 1.766 ( 0.951 2.977 0.077) 3.126 1.806 ( 1.714 0.862 -0.408) 1.962 1.827 ( 1.323 0.794 2.820) 3.215 1.846 ( -0.869 0.813 0.797) 1.433 1.886 ( -1.027 -0.803 0.223) 1.323 1.940 ( 1.315 -1.465 1.584) 2.527 1.951 ( 0.715 -3.116 2.320) 3.950 1.973 ( -1.838 2.858 3.025) 4.549 2.019 ( -0.458 0.683 1.896) 2.066 2.031 ( -1.541 -1.400 -0.472) 2.135 2.050 ( -2.421 -2.336 1.399) 3.643 2.091 ( -0.040 -0.065 0.904) 0.908 2.123 ( -0.325 -2.704 2.998) 4.051 2.149 ( 0.477 1.542 -2.308) 2.816 2.192 ( 0.392 -1.789 -2.222) 2.879 2.251 ( 2.206 0.839 -1.640) 2.874 2.289 ( 2.073 -2.144 -3.149) 4.337 2.340 ( 3.003 -0.543 -2.287) 3.814 2.367 ( 2.365 -1.464 -4.764) 5.517 2.410 ( -1.051 -0.557 2.040) 2.361 2.433 ( -2.034 -1.649 -0.699) 2.710 2.521 ( -0.573 1.273 -1.462) 2.022 2.557 ( 0.343 -1.723 -3.550) 3.961 2.586 ( -0.960 2.901 0.103) 3.057 2.602 ( -1.743 2.077 -1.661) 3.180 2.642 ( -1.323 -2.971 -0.025) 3.252 2.657 ( -0.773 -4.656 -1.272) 4.889 2.934 ( 0.906 1.585 0.541) 1.904 2.936 ( 0.718 1.388 0.370) 1.606 2.966 ( -0.523 0.543 0.467) 0.887 2.970 ( -0.443 0.370 0.151) 0.596 3.099 ( 0.106 1.149 0.579) 1.291 3.102 ( 0.251 0.856 0.344) 0.956 3.149 ( 0.004 -1.105 1.508) 1.869 3.164 ( 0.143 -2.301 0.037) 2.306 3.253 ( 0.375 2.744 0.485) 2.811 3.268 ( 0.496 1.416 -0.838) 1.719 3.286 ( -0.899 -0.567 0.196) 1.080 3.297 ( -0.756 -1.658 -0.601) 1.919 4.468 ( 0.944 1.954 0.610) 2.254 4.476 ( 1.074 1.354 -0.217) 1.742 4.498 ( -0.471 -0.731 0.514) 1.010 4.509 ( -0.436 -1.528 -0.534) 1.676 4.545 ( 0.615 0.576 1.310) 1.558 4.557 ( 0.760 -0.586 0.508) 1.086 4.609 ( 0.402 0.766 -0.721) 1.126 4.615 ( 0.399 0.218 -1.279) 1.358 4.994 ( -1.350 -0.140 1.008) 1.691 5.004 ( -0.782 -1.171 0.058) 1.409 5.048 ( -1.949 0.080 -0.384) 1.988 5.057 ( -1.767 -0.841 -1.300) 2.349 5.170 ( -0.016 1.241 0.288) 1.274 5.176 ( -0.096 0.892 -0.278) 0.940 5.278 ( -0.047 -0.260 2.918) 2.930 5.298 ( 1.446 -1.900 2.316) 3.327 5.351 ( 1.595 0.385 -2.210) 2.752 5.367 ( 1.521 -1.233 -2.905) 3.503 5.490 ( -1.983 1.235 -0.136) 2.341 5.500 ( -2.067 0.161 -1.059) 2.328 10.639 ( 0.164 0.867 0.103) 0.888 10.640 ( 0.206 0.985 -0.079) 1.009 10.658 ( 0.044 -0.893 0.177) 0.911 10.663 ( 0.099 -1.079 -0.288) 1.121 11.028 ( -0.488 0.487 -0.276) 0.743 11.032 ( -0.268 0.029 -0.695) 0.745 11.095 ( -2.301 -0.021 -0.719) 2.411 11.098 ( -2.422 -0.300 -0.982) 2.631 11.198 ( 0.436 1.005 0.375) 1.158 11.199 ( 0.315 1.049 0.366) 1.154 11.237 ( 0.172 -1.158 0.339) 1.219 11.240 ( 0.288 -1.287 0.031) 1.319 11.466 ( 1.773 2.411 1.598) 3.393 11.491 ( 1.499 0.336 -0.653) 1.670 11.602 ( -0.329 0.241 2.125) 2.164 11.634 ( -0.680 -2.674 -0.830) 2.881======================= Grid point 62 (27/27) =======================q-point: ( 0.40 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.801 ( 6.265 1.256 2.105) 6.728 0.830 ( 4.145 -1.418 -0.744) 4.443 0.928 ( -1.540 -1.050 0.778) 2.020 0.941 ( -3.380 -2.600 -0.057) 4.265 1.010 ( 3.517 5.041 4.845) 7.826 1.069 ( 0.759 3.543 -1.212) 3.821 1.109 ( 0.065 -3.578 2.457) 4.340 1.145 ( -3.492 1.662 -0.319) 3.880 1.161 ( 0.600 1.227 2.076) 2.485 1.197 ( -0.642 0.106 1.483) 1.620 1.267 ( 1.425 -5.230 2.427) 5.939 1.281 ( -1.116 -4.542 1.043) 4.792 1.343 ( 3.343 0.491 -1.883) 3.867 1.373 ( 1.520 -1.122 -1.989) 2.744 1.388 ( 1.621 -0.842 -3.265) 3.742 1.412 ( 0.334 -1.237 -3.921) 4.125 1.558 ( -0.121 3.842 1.345) 4.073 1.572 ( -0.664 3.246 0.101) 3.315 1.635 ( -0.846 0.909 1.060) 1.633 1.647 ( -1.640 0.854 -0.063) 1.850 1.764 ( 0.811 1.402 2.513) 2.989 1.783 ( -0.657 0.910 0.899) 1.438 1.820 ( 0.082 -2.431 2.302) 3.349 1.830 ( -0.498 -1.714 0.337) 1.816 1.879 ( 1.003 2.154 0.657) 2.465 1.891 ( 2.099 0.921 1.563) 2.775 1.910 ( 0.026 -0.584 3.365) 3.415 1.934 ( -1.864 -3.440 1.471) 4.180 1.972 ( 0.102 1.797 1.000) 2.059 1.993 ( -1.781 1.713 0.238) 2.482 2.034 ( 0.658 -2.268 1.717) 2.920 2.044 ( 0.757 -2.476 1.613) 3.051 2.101 ( 2.287 2.335 3.183) 4.562 2.142 ( 1.526 -0.037 1.954) 2.480 2.174 ( -0.283 -1.167 1.875) 2.226 2.196 ( -0.315 -1.872 -1.512) 2.427 2.297 ( 2.132 3.830 -1.005) 4.497 2.320 ( 0.566 3.066 -2.076) 3.746 2.373 ( 0.528 -0.944 -0.085) 1.085 2.393 ( 1.063 1.434 -3.857) 4.249 2.409 ( 1.181 -0.535 -0.180) 1.309 2.463 ( 3.738 -2.384 -4.902) 6.609 2.477 ( -3.697 3.254 -2.432) 5.492 2.532 ( -2.171 -0.365 -3.325) 3.988 2.561 ( -0.834 2.105 -0.547) 2.329 2.569 ( -1.071 1.633 -1.721) 2.604 2.615 ( -0.884 -3.630 -0.473) 3.766 2.627 ( -1.832 -4.625 -1.815) 5.296 2.948 ( 0.389 1.890 0.479) 1.988 2.950 ( 0.296 1.665 0.235) 1.707 2.961 ( 0.132 0.297 0.750) 0.818 2.965 ( -0.127 0.250 0.419) 0.504 3.105 ( 0.427 0.971 0.733) 1.289 3.109 ( 0.238 0.863 0.386) 0.975 3.143 ( -0.211 -2.599 1.337) 2.930 3.155 ( -0.951 -3.079 0.266) 3.234 3.261 ( 0.352 1.364 0.802) 1.621 3.270 ( -0.581 0.691 0.516) 1.040 3.277 ( 0.230 -0.060 -0.345) 0.419 3.281 ( -0.443 -0.706 -0.283) 0.881 4.484 ( 0.707 0.916 0.529) 1.272 4.491 ( 0.534 0.212 -0.241) 0.623 4.496 ( -0.197 0.056 0.465) 0.508 4.502 ( -0.442 -0.499 -0.020) 0.667 4.573 ( 1.663 1.249 1.139) 2.372 4.582 ( 1.301 0.427 0.474) 1.449 4.610 ( -0.281 0.149 0.507) 0.599 4.617 ( -0.418 -0.500 -0.044) 0.653 4.972 ( -0.083 0.490 0.272) 0.566 4.989 ( -0.165 -1.125 -1.078) 1.567 4.999 ( -2.163 0.145 -0.507) 2.227 5.012 ( -1.979 -1.016 -1.738) 2.823 5.202 ( 2.150 0.791 -0.279) 2.308 5.205 ( 2.401 0.801 -0.611) 2.604 5.258 ( -1.478 -0.527 0.925) 1.821 5.277 ( -2.508 -2.178 -0.708) 3.396 5.393 ( 2.152 1.262 0.533) 2.551 5.408 ( 1.566 -0.201 -0.403) 1.629 5.447 ( -1.931 0.042 -0.371) 1.967 5.452 ( -1.911 -0.460 -0.585) 2.051 10.642 ( 0.139 1.043 0.087) 1.056 10.643 ( 0.035 1.102 -0.061) 1.105 10.661 ( 0.178 -0.912 0.042) 0.931 10.664 ( -0.042 -0.980 -0.227) 1.007 11.024 ( 0.320 0.412 -0.506) 0.727 11.033 ( 0.468 -0.518 -1.274) 1.453 11.047 ( -1.829 0.365 -0.672) 1.983 11.055 ( -1.647 -0.529 -1.420) 2.238 11.205 ( 0.359 1.381 0.390) 1.479 11.208 ( 0.202 1.386 0.122) 1.406 11.237 ( -0.051 -1.653 0.555) 1.745 11.240 ( -0.244 -1.634 0.269) 1.674 11.509 ( 1.889 3.549 1.353) 4.242 11.523 ( 0.934 3.225 -0.031) 3.357 11.593 ( -0.147 -2.732 1.997) 3.388 11.611 ( -1.409 -3.445 0.313) 3.735=================== 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 3/12000 10.0 21.699 20.116 14.609 0.000 0.000 0.000 3/12000 20.0 5.082 5.032 3.245 0.000 0.000 0.000 3/12000 30.0 2.502 2.560 1.636 0.000 0.000 0.000 3/12000 40.0 1.629 1.689 1.084 0.000 0.000 0.000 3/12000 50.0 1.207 1.259 0.812 0.000 0.000 0.000 3/12000 60.0 0.961 1.006 0.651 0.000 0.000 0.000 3/12000 70.0 0.801 0.840 0.544 0.000 0.000 0.000 3/12000 80.0 0.688 0.722 0.469 0.000 0.000 0.000 3/12000 90.0 0.603 0.635 0.413 0.000 0.000 0.000 3/12000 100.0 0.538 0.567 0.369 0.000 0.000 0.000 3/12000 110.0 0.487 0.513 0.334 0.000 0.000 0.000 3/12000 120.0 0.444 0.470 0.306 0.000 0.000 0.000 3/12000 130.0 0.409 0.433 0.282 0.000 0.000 0.000 3/12000 140.0 0.379 0.402 0.262 0.000 0.000 0.000 3/12000 150.0 0.354 0.376 0.245 0.000 0.000 0.000 3/12000 160.0 0.332 0.353 0.230 0.000 0.000 0.000 3/12000 170.0 0.312 0.333 0.217 0.000 0.000 0.000 3/12000 180.0 0.295 0.315 0.205 0.000 0.000 0.000 3/12000 190.0 0.280 0.299 0.195 0.000 0.000 0.000 3/12000 200.0 0.266 0.285 0.186 0.000 0.000 0.000 3/12000 210.0 0.253 0.272 0.177 0.000 0.000 0.000 3/12000 220.0 0.242 0.260 0.170 0.000 0.000 0.000 3/12000 230.0 0.232 0.250 0.163 0.000 0.000 0.000 3/12000 240.0 0.222 0.240 0.156 0.000 0.000 0.000 3/12000 250.0 0.214 0.231 0.151 0.000 0.000 0.000 3/12000 260.0 0.206 0.223 0.145 0.000 0.000 0.000 3/12000 270.0 0.198 0.215 0.140 0.000 0.000 0.000 3/12000 280.0 0.192 0.208 0.135 0.000 0.000 0.000 3/12000 290.0 0.185 0.201 0.131 0.000 0.000 0.000 3/12000 300.0 0.179 0.195 0.127 0.000 0.000 0.000 3/12000 310.0 0.174 0.189 0.123 0.000 0.000 0.000 3/12000 320.0 0.168 0.183 0.120 0.000 0.000 0.000 3/12000 330.0 0.163 0.178 0.116 0.000 0.000 0.000 3/12000 340.0 0.159 0.173 0.113 0.000 0.000 0.000 3/12000 350.0 0.154 0.169 0.110 0.000 0.000 0.000 3/12000 360.0 0.150 0.164 0.107 0.000 0.000 0.000 3/12000 370.0 0.146 0.160 0.105 0.000 0.000 0.000 3/12000 380.0 0.143 0.156 0.102 0.000 0.000 0.000 3/12000 390.0 0.139 0.153 0.100 0.000 0.000 0.000 3/12000 400.0 0.136 0.149 0.097 0.000 0.000 0.000 3/12000 410.0 0.133 0.146 0.095 0.000 0.000 0.000 3/12000 420.0 0.130 0.142 0.093 0.000 0.000 0.000 3/12000 430.0 0.127 0.139 0.091 0.000 0.000 0.000 3/12000 440.0 0.124 0.136 0.089 0.000 0.000 0.000 3/12000 450.0 0.121 0.134 0.087 0.000 0.000 0.000 3/12000 460.0 0.119 0.131 0.085 0.000 0.000 0.000 3/12000 470.0 0.116 0.128 0.084 0.000 0.000 0.000 3/12000 480.0 0.114 0.126 0.082 0.000 0.000 0.000 3/12000 490.0 0.112 0.123 0.081 0.000 0.000 0.000 3/12000 500.0 0.110 0.121 0.079 0.000 0.000 0.000 3/12000 510.0 0.107 0.119 0.078 0.000 0.000 0.000 3/12000 520.0 0.105 0.117 0.076 0.000 0.000 0.000 3/12000 530.0 0.104 0.115 0.075 0.000 0.000 0.000 3/12000 540.0 0.102 0.113 0.074 0.000 0.000 0.000 3/12000 550.0 0.100 0.111 0.072 0.000 0.000 0.000 3/12000 560.0 0.098 0.109 0.071 0.000 0.000 0.000 3/12000 570.0 0.097 0.107 0.070 0.000 0.000 0.000 3/12000 580.0 0.095 0.106 0.069 0.000 0.000 0.000 3/12000 590.0 0.093 0.104 0.068 0.000 0.000 0.000 3/12000 600.0 0.092 0.102 0.067 0.000 0.000 0.000 3/12000 610.0 0.090 0.101 0.066 0.000 0.000 0.000 3/12000 620.0 0.089 0.099 0.065 0.000 0.000 0.000 3/12000 630.0 0.088 0.098 0.064 0.000 0.000 0.000 3/12000 640.0 0.086 0.096 0.063 0.000 0.000 0.000 3/12000 650.0 0.085 0.095 0.062 0.000 0.000 0.000 3/12000 660.0 0.084 0.094 0.061 0.000 0.000 0.000 3/12000 670.0 0.083 0.092 0.060 0.000 0.000 0.000 3/12000 680.0 0.082 0.091 0.059 0.000 0.000 0.000 3/12000 690.0 0.080 0.090 0.059 0.000 0.000 0.000 3/12000 700.0 0.079 0.089 0.058 0.000 0.000 0.000 3/12000 710.0 0.078 0.087 0.057 0.000 0.000 0.000 3/12000 720.0 0.077 0.086 0.056 0.000 0.000 0.000 3/12000 730.0 0.076 0.085 0.056 0.000 0.000 0.000 3/12000 740.0 0.075 0.084 0.055 0.000 0.000 0.000 3/12000 750.0 0.074 0.083 0.054 0.000 0.000 0.000 3/12000 760.0 0.073 0.082 0.054 0.000 0.000 0.000 3/12000 770.0 0.072 0.081 0.053 0.000 0.000 0.000 3/12000 780.0 0.071 0.080 0.052 0.000 0.000 0.000 3/12000 790.0 0.071 0.079 0.052 0.000 0.000 0.000 3/12000 800.0 0.070 0.078 0.051 0.000 0.000 0.000 3/12000 810.0 0.069 0.077 0.051 0.000 0.000 0.000 3/12000 820.0 0.068 0.076 0.050 0.000 0.000 0.000 3/12000 830.0 0.067 0.076 0.049 0.000 0.000 0.000 3/12000 840.0 0.067 0.075 0.049 0.000 0.000 0.000 3/12000 850.0 0.066 0.074 0.048 0.000 0.000 0.000 3/12000 860.0 0.065 0.073 0.048 0.000 0.000 0.000 3/12000 870.0 0.064 0.072 0.047 0.000 0.000 0.000 3/12000 880.0 0.064 0.071 0.047 0.000 0.000 0.000 3/12000 890.0 0.063 0.071 0.046 0.000 0.000 0.000 3/12000 900.0 0.062 0.070 0.046 0.000 0.000 0.000 3/12000 910.0 0.062 0.069 0.045 0.000 0.000 0.000 3/12000 920.0 0.061 0.069 0.045 0.000 0.000 0.000 3/12000 930.0 0.060 0.068 0.044 0.000 0.000 0.000 3/12000 940.0 0.060 0.067 0.044 0.000 0.000 0.000 3/12000 950.0 0.059 0.067 0.044 0.000 0.000 0.000 3/12000 960.0 0.059 0.066 0.043 0.000 0.000 0.000 3/12000 970.0 0.058 0.065 0.043 0.000 0.000 0.000 3/12000 980.0 0.057 0.065 0.042 0.000 0.000 0.000 3/12000 990.0 0.057 0.064 0.042 0.000 0.000 0.000 3/12000 1000.0 0.056 0.063 0.042 0.000 0.000 0.000 3/12000Thermal conductivity related properties were written into "kappa-m555.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 03:05:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|