----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:06:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_1 (144) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.095745262323787 0.000000000000000 0.000000000000000 b -4.047872631161893 7.011121059739913 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): *1 F 0.93738290564045 0.05733031602775 0.69335198270406 18.998 2 F 0.11994741038730 0.06261709435955 0.36001864937073 18.998 3 F 0.94266968397225 0.88005258961269 0.02668531603740 18.998 *4 F 0.20376553509964 0.02500312092258 0.84077492620791 18.998 5 F 0.82123758582294 0.79623446490036 0.50744159287457 18.998 6 F 0.97499687907742 0.17876241417706 0.17410825954124 18.998 *7 F 0.79922895066530 0.50864582504296 0.09907038366336 18.998 8 F 0.70941687437766 0.20077104933470 0.76573705033003 18.998 9 F 0.49135417495704 0.29058312562234 0.43240371699670 18.998 *10 F 0.27800175827333 0.47441373676426 0.63571917769979 18.998 11 F 0.19641197849094 0.72199824172667 0.30238584436645 18.998 12 F 0.52558626323574 0.80358802150906 0.96905251103312 18.998 *13 F 0.67792059309566 0.74162068804983 0.24383644650580 18.998 14 F 0.25837931195017 0.93629990504584 0.57716977983913 18.998 15 F 0.06370009495416 0.32207940690434 0.91050311317247 18.998 *16 F 0.65497030026493 0.12951355028247 0.27303257724496 18.998 17 F 0.87048644971753 0.52545674998246 0.60636591057829 18.998 18 F 0.47454325001754 0.34502969973507 0.93969924391163 18.998 *19 F 0.94430432758456 0.27306547007628 0.47359955519050 18.998 20 F 0.72693452992372 0.67123885750828 0.80693288852384 18.998 21 F 0.32876114249172 0.05569567241544 0.14026622185717 18.998 *22 F 0.53611193266048 0.88129483266869 0.45638238265556 18.998 23 F 0.11870516733131 0.65481709999179 0.78971571598890 18.998 24 F 0.34518290000821 0.46388806733952 0.12304904932223 18.998 *25 K 0.68598043589244 0.16732258183230 0.02038415982043 39.098 26 K 0.83267741816770 0.51865785406015 0.35371749315377 39.098 27 K 0.48134214593985 0.31401956410756 0.68705082648710 39.098 *28 K 0.51415683549726 0.83242398771195 0.70925308414568 39.098 29 K 0.16757601228805 0.68173284778531 0.04258641747902 39.098 30 K 0.31826715221469 0.48584316450274 0.37591975081235 39.098 *31 Tl 0.64341875002750 0.63609662717836 0.02998611679204 204.383 32 Tl 0.36390337282164 0.00732212284914 0.36331945012537 204.383 33 Tl 0.99267787715086 0.35658124997250 0.69665278345871 204.383 *34 Tl 0.82596039404974 0.00577021847292 0.36027582736989 204.383 35 Tl 0.99422978152708 0.82019017557683 0.69360916070322 204.383 36 Tl 0.17980982442317 0.17403960595025 0.02694249403656 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.095745262323787 0.000000000000000 0.000000000000000 b -4.047872631161893 7.011121059739913 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): *1 F 0.93738290564045 0.05733031602775 0.69335198270406 18.998 > 1 2 F 0.11994741038730 0.06261709435955 0.36001864937073 18.998 > 2 3 F 0.94266968397225 0.88005258961269 0.02668531603740 18.998 > 3 *4 F 0.20376553509964 0.02500312092258 0.84077492620791 18.998 > 4 5 F 0.82123758582294 0.79623446490036 0.50744159287457 18.998 > 5 6 F 0.97499687907742 0.17876241417706 0.17410825954124 18.998 > 6 *7 F 0.79922895066530 0.50864582504296 0.09907038366336 18.998 > 7 8 F 0.70941687437766 0.20077104933470 0.76573705033003 18.998 > 8 9 F 0.49135417495704 0.29058312562234 0.43240371699670 18.998 > 9 *10 F 0.27800175827333 0.47441373676426 0.63571917769979 18.998 > 10 11 F 0.19641197849094 0.72199824172667 0.30238584436645 18.998 > 11 12 F 0.52558626323574 0.80358802150906 0.96905251103312 18.998 > 12 *13 F 0.67792059309566 0.74162068804983 0.24383644650580 18.998 > 13 14 F 0.25837931195017 0.93629990504584 0.57716977983913 18.998 > 14 15 F 0.06370009495416 0.32207940690434 0.91050311317247 18.998 > 15 *16 F 0.65497030026493 0.12951355028247 0.27303257724496 18.998 > 16 17 F 0.87048644971753 0.52545674998246 0.60636591057829 18.998 > 17 18 F 0.47454325001754 0.34502969973507 0.93969924391163 18.998 > 18 *19 F 0.94430432758456 0.27306547007628 0.47359955519050 18.998 > 19 20 F 0.72693452992372 0.67123885750828 0.80693288852384 18.998 > 20 21 F 0.32876114249172 0.05569567241544 0.14026622185717 18.998 > 21 *22 F 0.53611193266048 0.88129483266869 0.45638238265556 18.998 > 22 23 F 0.11870516733131 0.65481709999179 0.78971571598890 18.998 > 23 24 F 0.34518290000821 0.46388806733952 0.12304904932223 18.998 > 24 *25 K 0.68598043589244 0.16732258183230 0.02038415982043 39.098 > 25 26 K 0.83267741816770 0.51865785406015 0.35371749315377 39.098 > 26 27 K 0.48134214593985 0.31401956410756 0.68705082648710 39.098 > 27 *28 K 0.51415683549726 0.83242398771195 0.70925308414568 39.098 > 28 29 K 0.16757601228805 0.68173284778531 0.04258641747902 39.098 > 29 30 K 0.31826715221469 0.48584316450274 0.37591975081235 39.098 > 30 *31 Tl 0.64341875002750 0.63609662717836 0.02998611679204 204.383 > 31 32 Tl 0.36390337282164 0.00732212284914 0.36331945012537 204.383 > 32 33 Tl 0.99267787715086 0.35658124997250 0.69665278345871 204.383 > 33 *34 Tl 0.82596039404974 0.00577021847292 0.36027582736989 204.383 > 34 35 Tl 0.99422978152708 0.82019017557683 0.69360916070322 204.383 > 35 36 Tl 0.17980982442317 0.17403960595025 0.02694249403656 204.383 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.191490524647573 0.000000000000000 0.000000000000000 b -8.095745262323787 14.022242119479825 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): *1 F 0.46869145282022 0.02866515801388 0.69335198270406 18.998 > 1 2 F 0.96869145282022 0.02866515801388 0.69335198270406 18.998 > 1 3 F 0.46869145282022 0.52866515801388 0.69335198270406 18.998 > 1 4 F 0.96869145282022 0.52866515801388 0.69335198270406 18.998 > 1 5 F 0.05997370519365 0.03130854717978 0.36001864937073 18.998 > 2 6 F 0.55997370519365 0.03130854717978 0.36001864937073 18.998 > 2 7 F 0.05997370519365 0.53130854717978 0.36001864937073 18.998 > 2 8 F 0.55997370519365 0.53130854717978 0.36001864937073 18.998 > 2 9 F 0.47133484198612 0.44002629480635 0.02668531603740 18.998 > 3 10 F 0.97133484198612 0.44002629480635 0.02668531603740 18.998 > 3 11 F 0.47133484198612 0.94002629480635 0.02668531603740 18.998 > 3 12 F 0.97133484198612 0.94002629480635 0.02668531603740 18.998 > 3 *13 F 0.10188276754982 0.01250156046129 0.84077492620791 18.998 > 4 14 F 0.60188276754982 0.01250156046129 0.84077492620791 18.998 > 4 15 F 0.10188276754982 0.51250156046129 0.84077492620791 18.998 > 4 16 F 0.60188276754982 0.51250156046129 0.84077492620791 18.998 > 4 17 F 0.41061879291147 0.39811723245018 0.50744159287457 18.998 > 5 18 F 0.91061879291147 0.39811723245018 0.50744159287457 18.998 > 5 19 F 0.41061879291147 0.89811723245018 0.50744159287457 18.998 > 5 20 F 0.91061879291147 0.89811723245018 0.50744159287457 18.998 > 5 21 F 0.48749843953871 0.08938120708853 0.17410825954124 18.998 > 6 22 F 0.98749843953871 0.08938120708853 0.17410825954124 18.998 > 6 23 F 0.48749843953871 0.58938120708853 0.17410825954124 18.998 > 6 24 F 0.98749843953871 0.58938120708853 0.17410825954124 18.998 > 6 *25 F 0.39961447533265 0.25432291252148 0.09907038366336 18.998 > 7 26 F 0.89961447533265 0.25432291252148 0.09907038366336 18.998 > 7 27 F 0.39961447533265 0.75432291252148 0.09907038366336 18.998 > 7 28 F 0.89961447533265 0.75432291252148 0.09907038366336 18.998 > 7 29 F 0.35470843718883 0.10038552466735 0.76573705033003 18.998 > 8 30 F 0.85470843718883 0.10038552466735 0.76573705033003 18.998 > 8 31 F 0.35470843718883 0.60038552466735 0.76573705033003 18.998 > 8 32 F 0.85470843718883 0.60038552466735 0.76573705033003 18.998 > 8 33 F 0.24567708747852 0.14529156281117 0.43240371699670 18.998 > 9 34 F 0.74567708747852 0.14529156281117 0.43240371699670 18.998 > 9 35 F 0.24567708747852 0.64529156281117 0.43240371699670 18.998 > 9 36 F 0.74567708747852 0.64529156281117 0.43240371699670 18.998 > 9 *37 F 0.13900087913666 0.23720686838213 0.63571917769979 18.998 > 10 38 F 0.63900087913666 0.23720686838213 0.63571917769979 18.998 > 10 39 F 0.13900087913666 0.73720686838213 0.63571917769979 18.998 > 10 40 F 0.63900087913666 0.73720686838213 0.63571917769979 18.998 > 10 41 F 0.09820598924547 0.36099912086334 0.30238584436645 18.998 > 11 42 F 0.59820598924547 0.36099912086334 0.30238584436645 18.998 > 11 43 F 0.09820598924547 0.86099912086334 0.30238584436645 18.998 > 11 44 F 0.59820598924547 0.86099912086334 0.30238584436645 18.998 > 11 45 F 0.26279313161787 0.40179401075453 0.96905251103312 18.998 > 12 46 F 0.76279313161787 0.40179401075453 0.96905251103312 18.998 > 12 47 F 0.26279313161787 0.90179401075453 0.96905251103312 18.998 > 12 48 F 0.76279313161787 0.90179401075453 0.96905251103312 18.998 > 12 *49 F 0.33896029654783 0.37081034402491 0.24383644650580 18.998 > 13 50 F 0.83896029654783 0.37081034402491 0.24383644650580 18.998 > 13 51 F 0.33896029654783 0.87081034402491 0.24383644650580 18.998 > 13 52 F 0.83896029654783 0.87081034402491 0.24383644650580 18.998 > 13 53 F 0.12918965597509 0.46814995252292 0.57716977983913 18.998 > 14 54 F 0.62918965597509 0.46814995252292 0.57716977983913 18.998 > 14 55 F 0.12918965597509 0.96814995252292 0.57716977983913 18.998 > 14 56 F 0.62918965597509 0.96814995252292 0.57716977983913 18.998 > 14 57 F 0.03185004747708 0.16103970345217 0.91050311317247 18.998 > 15 58 F 0.53185004747708 0.16103970345217 0.91050311317247 18.998 > 15 59 F 0.03185004747708 0.66103970345217 0.91050311317247 18.998 > 15 60 F 0.53185004747708 0.66103970345217 0.91050311317247 18.998 > 15 *61 F 0.32748515013246 0.06475677514123 0.27303257724496 18.998 > 16 62 F 0.82748515013246 0.06475677514123 0.27303257724496 18.998 > 16 63 F 0.32748515013246 0.56475677514123 0.27303257724496 18.998 > 16 64 F 0.82748515013246 0.56475677514123 0.27303257724496 18.998 > 16 65 F 0.43524322485877 0.26272837499123 0.60636591057829 18.998 > 17 66 F 0.93524322485877 0.26272837499123 0.60636591057829 18.998 > 17 67 F 0.43524322485877 0.76272837499123 0.60636591057829 18.998 > 17 68 F 0.93524322485877 0.76272837499123 0.60636591057829 18.998 > 17 69 F 0.23727162500877 0.17251484986754 0.93969924391163 18.998 > 18 70 F 0.73727162500877 0.17251484986754 0.93969924391163 18.998 > 18 71 F 0.23727162500877 0.67251484986754 0.93969924391163 18.998 > 18 72 F 0.73727162500877 0.67251484986754 0.93969924391163 18.998 > 18 *73 F 0.47215216379228 0.13653273503814 0.47359955519050 18.998 > 19 74 F 0.97215216379228 0.13653273503814 0.47359955519050 18.998 > 19 75 F 0.47215216379228 0.63653273503814 0.47359955519050 18.998 > 19 76 F 0.97215216379228 0.63653273503814 0.47359955519050 18.998 > 19 77 F 0.36346726496186 0.33561942875414 0.80693288852384 18.998 > 20 78 F 0.86346726496186 0.33561942875414 0.80693288852384 18.998 > 20 79 F 0.36346726496186 0.83561942875414 0.80693288852384 18.998 > 20 80 F 0.86346726496186 0.83561942875414 0.80693288852384 18.998 > 20 81 F 0.16438057124586 0.02784783620772 0.14026622185717 18.998 > 21 82 F 0.66438057124586 0.02784783620772 0.14026622185717 18.998 > 21 83 F 0.16438057124586 0.52784783620772 0.14026622185717 18.998 > 21 84 F 0.66438057124586 0.52784783620772 0.14026622185717 18.998 > 21 *85 F 0.26805596633024 0.44064741633435 0.45638238265556 18.998 > 22 86 F 0.76805596633024 0.44064741633435 0.45638238265556 18.998 > 22 87 F 0.26805596633024 0.94064741633435 0.45638238265556 18.998 > 22 88 F 0.76805596633024 0.94064741633435 0.45638238265556 18.998 > 22 89 F 0.05935258366565 0.32740854999589 0.78971571598890 18.998 > 23 90 F 0.55935258366565 0.32740854999589 0.78971571598890 18.998 > 23 91 F 0.05935258366565 0.82740854999589 0.78971571598890 18.998 > 23 92 F 0.55935258366565 0.82740854999589 0.78971571598890 18.998 > 23 93 F 0.17259145000411 0.23194403366976 0.12304904932223 18.998 > 24 94 F 0.67259145000411 0.23194403366976 0.12304904932223 18.998 > 24 95 F 0.17259145000411 0.73194403366976 0.12304904932223 18.998 > 24 96 F 0.67259145000411 0.73194403366976 0.12304904932223 18.998 > 24 *97 K 0.34299021794622 0.08366129091615 0.02038415982043 39.098 > 25 98 K 0.84299021794622 0.08366129091615 0.02038415982043 39.098 > 25 99 K 0.34299021794622 0.58366129091615 0.02038415982043 39.098 > 25 100 K 0.84299021794622 0.58366129091615 0.02038415982043 39.098 > 25 101 K 0.41633870908385 0.25932892703007 0.35371749315377 39.098 > 26 102 K 0.91633870908385 0.25932892703007 0.35371749315377 39.098 > 26 103 K 0.41633870908385 0.75932892703007 0.35371749315377 39.098 > 26 104 K 0.91633870908385 0.75932892703007 0.35371749315377 39.098 > 26 105 K 0.24067107296993 0.15700978205378 0.68705082648710 39.098 > 27 106 K 0.74067107296993 0.15700978205378 0.68705082648710 39.098 > 27 107 K 0.24067107296993 0.65700978205378 0.68705082648710 39.098 > 27 108 K 0.74067107296993 0.65700978205378 0.68705082648710 39.098 > 27 *109 K 0.25707841774863 0.41621199385598 0.70925308414568 39.098 > 28 110 K 0.75707841774863 0.41621199385598 0.70925308414568 39.098 > 28 111 K 0.25707841774863 0.91621199385598 0.70925308414568 39.098 > 28 112 K 0.75707841774863 0.91621199385598 0.70925308414568 39.098 > 28 113 K 0.08378800614402 0.34086642389266 0.04258641747902 39.098 > 29 114 K 0.58378800614402 0.34086642389266 0.04258641747902 39.098 > 29 115 K 0.08378800614402 0.84086642389266 0.04258641747902 39.098 > 29 116 K 0.58378800614402 0.84086642389266 0.04258641747902 39.098 > 29 117 K 0.15913357610734 0.24292158225137 0.37591975081235 39.098 > 30 118 K 0.65913357610734 0.24292158225137 0.37591975081235 39.098 > 30 119 K 0.15913357610734 0.74292158225137 0.37591975081235 39.098 > 30 120 K 0.65913357610734 0.74292158225137 0.37591975081235 39.098 > 30 *121 Tl 0.32170937501375 0.31804831358918 0.02998611679204 204.383 > 31 122 Tl 0.82170937501375 0.31804831358918 0.02998611679204 204.383 > 31 123 Tl 0.32170937501375 0.81804831358918 0.02998611679204 204.383 > 31 124 Tl 0.82170937501375 0.81804831358918 0.02998611679204 204.383 > 31 125 Tl 0.18195168641082 0.00366106142457 0.36331945012537 204.383 > 32 126 Tl 0.68195168641082 0.00366106142457 0.36331945012537 204.383 > 32 127 Tl 0.18195168641082 0.50366106142457 0.36331945012537 204.383 > 32 128 Tl 0.68195168641082 0.50366106142457 0.36331945012537 204.383 > 32 129 Tl 0.49633893857543 0.17829062498625 0.69665278345871 204.383 > 33 130 Tl 0.99633893857543 0.17829062498625 0.69665278345871 204.383 > 33 131 Tl 0.49633893857543 0.67829062498625 0.69665278345871 204.383 > 33 132 Tl 0.99633893857543 0.67829062498625 0.69665278345871 204.383 > 33 *133 Tl 0.41298019702487 0.00288510923646 0.36027582736989 204.383 > 34 134 Tl 0.91298019702487 0.00288510923646 0.36027582736989 204.383 > 34 135 Tl 0.41298019702487 0.50288510923646 0.36027582736989 204.383 > 34 136 Tl 0.91298019702487 0.50288510923646 0.36027582736989 204.383 > 34 137 Tl 0.49711489076354 0.41009508778841 0.69360916070322 204.383 > 35 138 Tl 0.99711489076354 0.41009508778841 0.69360916070322 204.383 > 35 139 Tl 0.49711489076354 0.91009508778841 0.69360916070322 204.383 > 35 140 Tl 0.99711489076354 0.91009508778841 0.69360916070322 204.383 > 35 141 Tl 0.08990491221159 0.08701980297513 0.02694249403656 204.383 > 36 142 Tl 0.58990491221159 0.08701980297513 0.02694249403656 204.383 > 36 143 Tl 0.08990491221159 0.58701980297513 0.02694249403656 204.383 > 36 144 Tl 0.58990491221159 0.58701980297513 0.02694249403656 204.383 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7319366 0.0000022 0.0000000 -0.0000022 2.7319366 0.0000000 0.0000000 0.0000000 2.6907460 -------------------------- Born effective charges -------------------------- 1 F -0.9995224 0.5734092 -0.0412328 0.5529957 -1.6314867 0.0017428 -0.0406745 -0.0240393 -0.7083352 2 F -1.9612432 0.0022541 0.0221257 -0.0181594 -0.6697658 0.0348373 -0.0004814 0.0472448 -0.7083352 3 F -0.9857480 -0.5450431 0.0191071 -0.5654565 -1.6452611 -0.0365800 0.0411559 -0.0232055 -0.7083352 4 F -0.8140111 -0.0732573 0.0348022 -0.0622312 -1.2148707 -0.5183159 0.0155145 -0.6116361 -1.6614083 5 F -1.0559875 0.2019363 -0.4662759 0.2129625 -0.9728943 0.2290184 -0.5374496 0.2923821 -1.6614083 6 F -1.1733240 -0.1452182 0.4314737 -0.1341921 -0.8555578 0.2892976 0.5219351 0.3192540 -1.6614083 7 F -1.2135487 0.1557415 -0.1453131 0.2191200 -1.0588581 0.0514864 -0.1529342 0.0602842 -0.9037028 8 F -1.2598506 -0.1923876 0.1172451 -0.1290091 -1.0125563 0.1001016 0.1286748 0.1023028 -0.9037028 9 F -0.9352110 -0.0584216 0.0280680 0.0049569 -1.3371959 -0.1515881 0.0242595 -0.1625870 -0.9037028 10 F -1.2629873 -0.1577732 0.1392170 -0.2122068 -0.9897332 0.0358884 0.1379895 0.0638631 -0.8887412 11 F -0.8978407 0.0013893 -0.0385282 -0.0530443 -1.3548798 -0.1385096 -0.0136877 -0.1514339 -0.8887412 12 F -1.2182527 0.2380343 -0.1006888 0.1836007 -1.0344678 0.1026212 -0.1243018 0.0875709 -0.8887412 13 F -0.7363149 -0.0587219 0.0205445 -0.0533527 -1.2974640 -0.5419148 -0.0087826 -0.6226348 -1.5998607 14 F -1.2057064 -0.2176506 0.4590397 -0.2122814 -0.8280725 0.2887494 0.5436088 0.3037114 -1.5998607 15 F -1.1086470 0.2683187 -0.4795842 0.2736879 -0.9251319 0.2531654 -0.5348262 0.3189233 -1.5998607 16 F -1.8325529 -0.0052981 0.0188481 0.0030104 -0.8006042 0.1447381 0.0593183 0.1320126 -0.9369072 17 F -1.0595820 0.4432646 -0.1347709 0.4515731 -1.5735752 -0.0560461 -0.1439854 -0.0146352 -0.9369072 18 F -1.0576008 -0.4504292 0.1159228 -0.4421208 -1.5755563 -0.0886919 0.0846671 -0.1173774 -0.9369072 19 F -0.7665307 0.0901111 0.0169221 0.0589781 -1.2862169 -0.5017703 0.0247570 -0.5480323 -1.5693338 20 F -1.0917378 -0.2467365 0.4260847 -0.2778695 -0.9610098 0.2655402 0.4622314 0.2954563 -1.5693338 21 F -1.2208529 0.2033249 -0.4430069 0.1721919 -0.8318947 0.2362301 -0.4869884 0.2525760 -1.5693338 22 F -1.7488259 -0.0116989 0.0171822 0.0115366 -0.8076786 0.1431574 0.0009358 0.1414296 -0.9544517 23 F -1.0430357 0.3959516 -0.1325691 0.4191870 -1.5134688 -0.0566985 -0.1229495 -0.0699044 -0.9544517 24 F -1.0428952 -0.4191059 0.1153869 -0.3958704 -1.5136094 -0.0864590 0.1220137 -0.0715252 -0.9544517 25 K 1.2444025 -0.1528991 -0.1192948 -0.0910064 1.2048634 -0.0346152 -0.0292748 -0.0377178 1.2438539 26 K 1.1091341 0.0129091 0.0896250 0.0748018 1.3401319 -0.0860047 0.0473020 -0.0064939 1.2438539 27 K 1.3203623 0.0471509 0.0296697 0.1090436 1.1289036 0.1206199 -0.0180272 0.0442116 1.2438539 28 K 1.2556910 0.1662711 0.1447972 0.0973893 1.2091841 -0.0507959 0.0652114 -0.0424266 1.2195814 29 K 1.3349792 -0.0516123 -0.0284080 -0.1204941 1.1298960 0.1507960 0.0041368 0.0776880 1.2195814 30 K 1.1066425 -0.0113361 -0.1163891 -0.0802180 1.3582326 -0.1000001 -0.0693482 -0.0352615 1.2195814 31 Tl 3.0647860 0.5110859 -0.1417872 0.5834126 3.6097154 0.0915720 -0.0374481 0.0638645 3.2781545 32 Tl 3.9474148 -0.0738267 -0.0084101 -0.0015000 2.7270866 -0.1685773 -0.0365842 -0.0643633 3.2781545 33 Tl 2.9995513 -0.5457493 0.1501973 -0.4734226 3.6749502 0.0770053 0.0740324 0.0004988 3.2781545 34 Tl 3.8293939 0.0592881 -0.0467415 -0.0113872 3.0431700 -0.0024508 0.0607992 0.0366875 3.4811512 35 Tl 3.2604676 -0.3170825 0.0254933 -0.3877579 3.6120962 -0.0392539 -0.0621719 0.0343099 3.4811512 36 Tl 3.2189843 0.3638074 0.0212483 0.2931321 3.6535796 0.0417048 0.0013727 -0.0709974 3.4811512 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7848 Number of blocks in projector: 3504 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 3504 Use submatrix version of eigh solver. (1) Block: 500 / 3504 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 1000 / 3504 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 454 eigenvectors found. (1) Block: 1500 / 3504 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 458 eigenvectors found. (1) Block: 2000 / 3504 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 2500 / 3504 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 3000 / 3504 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 3504 / 3504 (2) Block: 250 / 504 (2) 227 eigenvectors found. (2) Block: 504 / 504 (2) 239 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Complementary block size: 247 (1) Compute compressed projector. (1) Use standard solver. (1) 200 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3456 Use submatrix version of eigh solver. (1) Block: 500 / 3456 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1000 / 3456 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1500 / 3456 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 2000 / 3456 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 210 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 460 eigenvectors found. (1) Block: 2500 / 3456 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 3000 / 3456 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 3456 / 3456 (1) 436 eigenvectors found. (1) Complementary block size: 272 (1) Compute compressed projector. (1) Use standard solver. (1) 224 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 888 Use submatrix version of eigh solver. (1) Block: 500 / 888 (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: 888 / 888 (1) 379 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (7848, 7741), data: False |-- (888, 876), data: False |-- (888, 9), data: (888, 21) @ (21, 9) |-- (388, 379), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (3456, 3408), data: False |-- (3456, 224), data: (3456, 272) @ (272, 224) |-- (456, 436), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 456), data: False |-- (500, 22), data: (500, 66) @ (66, 22) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 460), data: False |-- (500, 28), data: (500, 68) @ (68, 28) |-- (250, 210), data: True |-- (250, 222), data: True |-- (500, 456), data: False |-- (500, 20), data: (500, 64) @ (64, 20) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 452), data: False |-- (500, 12), data: (500, 60) @ (60, 12) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 452), data: False |-- (500, 6), data: (500, 54) @ (54, 6) |-- (250, 222), data: True |-- (250, 224), data: True |-- (3504, 3457), data: False |-- (3504, 200), data: (3504, 247) @ (247, 200) |-- (504, 481), data: False |-- (504, 15), data: (504, 38) @ (38, 15) |-- (254, 239), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 224), data: True |-- (250, 224), data: True |-- (500, 469), data: False |-- (500, 25), data: (500, 56) @ (56, 25) |-- (250, 220), data: True |-- (250, 224), data: True |-- (500, 461), data: False |-- (500, 24), data: (500, 63) @ (63, 24) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 458), data: False |-- (500, 12), data: (500, 54) @ (54, 12) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 454), data: False |-- (500, 8), data: (500, 54) @ (54, 8) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 461), data: False |-- (500, 6), data: (500, 45) @ (45, 6) |-- (250, 220), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.024 Solver_block: 100 / 1440 - Time: 2.624 Solver_block: 200 / 1440 - Time: 2.340 Solver_block: 300 / 1440 - Time: 2.332 Solver_block: 400 / 1440 - Time: 2.339 Solver_block: 500 / 1440 - Time: 2.342 Solver_block: 600 / 1440 - Time: 2.331 Solver_block: 700 / 1440 - Time: 2.343 Solver_block: 800 / 1440 - Time: 2.335 Solver_block: 900 / 1440 - Time: 2.341 Solver_block: 1000 / 1440 - Time: 2.331 Solver_block: 1100 / 1440 - Time: 2.340 Solver_block: 1200 / 1440 - Time: 2.334 Solver_block: 1300 / 1440 - Time: 2.337 Solver_block: 1400 / 1440 - Time: 2.336 Solver_block: 1440 / 1440 - Time: 1.093 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 35.151 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7848 Number of blocks in projector: 3504 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 3504 Use submatrix version of eigh solver. (1) Block: 500 / 3504 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 1000 / 3504 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 454 eigenvectors found. (1) Block: 1500 / 3504 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 458 eigenvectors found. (1) Block: 2000 / 3504 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 461 eigenvectors found. (1) Block: 2500 / 3504 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 3000 / 3504 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 3504 / 3504 (2) Block: 250 / 504 (2) 227 eigenvectors found. (2) Block: 504 / 504 (2) 239 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Complementary block size: 247 (1) Compute compressed projector. (1) Use standard solver. (1) 200 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3456 Use submatrix version of eigh solver. (1) Block: 500 / 3456 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1000 / 3456 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 452 eigenvectors found. (1) Block: 1500 / 3456 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 2000 / 3456 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 210 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 460 eigenvectors found. (1) Block: 2500 / 3456 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 456 eigenvectors found. (1) Block: 3000 / 3456 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 3456 / 3456 (1) 436 eigenvectors found. (1) Complementary block size: 272 (1) Compute compressed projector. (1) Use standard solver. (1) 224 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 888 Use submatrix version of eigh solver. (1) Block: 500 / 888 (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: 888 / 888 (1) 379 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (7848, 7741), data: False |-- (888, 876), data: False |-- (888, 9), data: (888, 21) @ (21, 9) |-- (388, 379), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (3456, 3408), data: False |-- (3456, 224), data: (3456, 272) @ (272, 224) |-- (456, 436), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 456), data: False |-- (500, 22), data: (500, 66) @ (66, 22) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 460), data: False |-- (500, 28), data: (500, 68) @ (68, 28) |-- (250, 210), data: True |-- (250, 222), data: True |-- (500, 456), data: False |-- (500, 20), data: (500, 64) @ (64, 20) |-- (250, 218), data: True |-- (250, 218), data: True |-- (500, 452), data: False |-- (500, 12), data: (500, 60) @ (60, 12) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 452), data: False |-- (500, 6), data: (500, 54) @ (54, 6) |-- (250, 222), data: True |-- (250, 224), data: True |-- (3504, 3457), data: False |-- (3504, 200), data: (3504, 247) @ (247, 200) |-- (504, 481), data: False |-- (504, 15), data: (504, 38) @ (38, 15) |-- (254, 239), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 224), data: True |-- (250, 224), data: True |-- (500, 469), data: False |-- (500, 25), data: (500, 56) @ (56, 25) |-- (250, 220), data: True |-- (250, 224), data: True |-- (500, 461), data: False |-- (500, 24), data: (500, 63) @ (63, 24) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 458), data: False |-- (500, 12), data: (500, 54) @ (54, 12) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 454), data: False |-- (500, 8), data: (500, 54) @ (54, 8) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 461), data: False |-- (500, 6), data: (500, 45) @ (45, 6) |-- (250, 220), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:08:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_1 (144) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.095745262323787 0.000000000000000 0.000000000000000 b -4.047872631161893 7.011121059739913 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): 1 F 0.93738290564045 0.05733031602775 0.69335198270406 18.998 2 F 0.11994741038730 0.06261709435955 0.36001864937073 18.998 3 F 0.94266968397225 0.88005258961269 0.02668531603740 18.998 4 F 0.20376553509964 0.02500312092258 0.84077492620791 18.998 5 F 0.82123758582294 0.79623446490036 0.50744159287457 18.998 6 F 0.97499687907742 0.17876241417706 0.17410825954124 18.998 7 F 0.79922895066530 0.50864582504296 0.09907038366336 18.998 8 F 0.70941687437766 0.20077104933470 0.76573705033003 18.998 9 F 0.49135417495704 0.29058312562234 0.43240371699670 18.998 10 F 0.27800175827333 0.47441373676426 0.63571917769979 18.998 11 F 0.19641197849094 0.72199824172667 0.30238584436645 18.998 12 F 0.52558626323574 0.80358802150906 0.96905251103312 18.998 13 F 0.67792059309566 0.74162068804983 0.24383644650580 18.998 14 F 0.25837931195017 0.93629990504584 0.57716977983913 18.998 15 F 0.06370009495416 0.32207940690434 0.91050311317247 18.998 16 F 0.65497030026493 0.12951355028247 0.27303257724496 18.998 17 F 0.87048644971753 0.52545674998246 0.60636591057829 18.998 18 F 0.47454325001754 0.34502969973507 0.93969924391163 18.998 19 F 0.94430432758456 0.27306547007628 0.47359955519050 18.998 20 F 0.72693452992372 0.67123885750828 0.80693288852384 18.998 21 F 0.32876114249172 0.05569567241544 0.14026622185717 18.998 22 F 0.53611193266048 0.88129483266869 0.45638238265556 18.998 23 F 0.11870516733131 0.65481709999179 0.78971571598890 18.998 24 F 0.34518290000821 0.46388806733952 0.12304904932223 18.998 25 K 0.68598043589244 0.16732258183230 0.02038415982043 39.098 26 K 0.83267741816770 0.51865785406015 0.35371749315377 39.098 27 K 0.48134214593985 0.31401956410756 0.68705082648710 39.098 28 K 0.51415683549726 0.83242398771195 0.70925308414568 39.098 29 K 0.16757601228805 0.68173284778531 0.04258641747902 39.098 30 K 0.31826715221469 0.48584316450274 0.37591975081235 39.098 31 Tl 0.64341875002750 0.63609662717836 0.02998611679204 204.383 32 Tl 0.36390337282164 0.00732212284914 0.36331945012537 204.383 33 Tl 0.99267787715086 0.35658124997250 0.69665278345871 204.383 34 Tl 0.82596039404974 0.00577021847292 0.36027582736989 204.383 35 Tl 0.99422978152708 0.82019017557683 0.69360916070322 204.383 36 Tl 0.17980982442317 0.17403960595025 0.02694249403656 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.191490524647573 0.000000000000000 0.000000000000000 b -8.095745262323787 14.022242119479825 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): 1 F 0.46869145282022 0.02866515801388 0.69335198270406 18.998 > 1 2 F 0.96869145282022 0.02866515801388 0.69335198270406 18.998 > 1 3 F 0.46869145282022 0.52866515801388 0.69335198270406 18.998 > 1 4 F 0.96869145282022 0.52866515801388 0.69335198270406 18.998 > 1 5 F 0.05997370519365 0.03130854717978 0.36001864937073 18.998 > 5 6 F 0.55997370519365 0.03130854717978 0.36001864937073 18.998 > 5 7 F 0.05997370519365 0.53130854717978 0.36001864937073 18.998 > 5 8 F 0.55997370519365 0.53130854717978 0.36001864937073 18.998 > 5 9 F 0.47133484198612 0.44002629480635 0.02668531603740 18.998 > 9 10 F 0.97133484198612 0.44002629480635 0.02668531603740 18.998 > 9 11 F 0.47133484198612 0.94002629480635 0.02668531603740 18.998 > 9 12 F 0.97133484198612 0.94002629480635 0.02668531603740 18.998 > 9 13 F 0.10188276754982 0.01250156046129 0.84077492620791 18.998 > 13 14 F 0.60188276754982 0.01250156046129 0.84077492620791 18.998 > 13 15 F 0.10188276754982 0.51250156046129 0.84077492620791 18.998 > 13 16 F 0.60188276754982 0.51250156046129 0.84077492620791 18.998 > 13 17 F 0.41061879291147 0.39811723245018 0.50744159287457 18.998 > 17 18 F 0.91061879291147 0.39811723245018 0.50744159287457 18.998 > 17 19 F 0.41061879291147 0.89811723245018 0.50744159287457 18.998 > 17 20 F 0.91061879291147 0.89811723245018 0.50744159287457 18.998 > 17 21 F 0.48749843953871 0.08938120708853 0.17410825954124 18.998 > 21 22 F 0.98749843953871 0.08938120708853 0.17410825954124 18.998 > 21 23 F 0.48749843953871 0.58938120708853 0.17410825954124 18.998 > 21 24 F 0.98749843953871 0.58938120708853 0.17410825954124 18.998 > 21 25 F 0.39961447533265 0.25432291252148 0.09907038366336 18.998 > 25 26 F 0.89961447533265 0.25432291252148 0.09907038366336 18.998 > 25 27 F 0.39961447533265 0.75432291252148 0.09907038366336 18.998 > 25 28 F 0.89961447533265 0.75432291252148 0.09907038366336 18.998 > 25 29 F 0.35470843718883 0.10038552466735 0.76573705033003 18.998 > 29 30 F 0.85470843718883 0.10038552466735 0.76573705033003 18.998 > 29 31 F 0.35470843718883 0.60038552466735 0.76573705033003 18.998 > 29 32 F 0.85470843718883 0.60038552466735 0.76573705033003 18.998 > 29 33 F 0.24567708747852 0.14529156281117 0.43240371699670 18.998 > 33 34 F 0.74567708747852 0.14529156281117 0.43240371699670 18.998 > 33 35 F 0.24567708747852 0.64529156281117 0.43240371699670 18.998 > 33 36 F 0.74567708747852 0.64529156281117 0.43240371699670 18.998 > 33 37 F 0.13900087913666 0.23720686838213 0.63571917769979 18.998 > 37 38 F 0.63900087913666 0.23720686838213 0.63571917769979 18.998 > 37 39 F 0.13900087913666 0.73720686838213 0.63571917769979 18.998 > 37 40 F 0.63900087913666 0.73720686838213 0.63571917769979 18.998 > 37 41 F 0.09820598924547 0.36099912086334 0.30238584436645 18.998 > 41 42 F 0.59820598924547 0.36099912086334 0.30238584436645 18.998 > 41 43 F 0.09820598924547 0.86099912086334 0.30238584436645 18.998 > 41 44 F 0.59820598924547 0.86099912086334 0.30238584436645 18.998 > 41 45 F 0.26279313161787 0.40179401075453 0.96905251103312 18.998 > 45 46 F 0.76279313161787 0.40179401075453 0.96905251103312 18.998 > 45 47 F 0.26279313161787 0.90179401075453 0.96905251103312 18.998 > 45 48 F 0.76279313161787 0.90179401075453 0.96905251103312 18.998 > 45 49 F 0.33896029654783 0.37081034402491 0.24383644650580 18.998 > 49 50 F 0.83896029654783 0.37081034402491 0.24383644650580 18.998 > 49 51 F 0.33896029654783 0.87081034402491 0.24383644650580 18.998 > 49 52 F 0.83896029654783 0.87081034402491 0.24383644650580 18.998 > 49 53 F 0.12918965597509 0.46814995252292 0.57716977983913 18.998 > 53 54 F 0.62918965597509 0.46814995252292 0.57716977983913 18.998 > 53 55 F 0.12918965597509 0.96814995252292 0.57716977983913 18.998 > 53 56 F 0.62918965597509 0.96814995252292 0.57716977983913 18.998 > 53 57 F 0.03185004747708 0.16103970345217 0.91050311317247 18.998 > 57 58 F 0.53185004747708 0.16103970345217 0.91050311317247 18.998 > 57 59 F 0.03185004747708 0.66103970345217 0.91050311317247 18.998 > 57 60 F 0.53185004747708 0.66103970345217 0.91050311317247 18.998 > 57 61 F 0.32748515013246 0.06475677514123 0.27303257724496 18.998 > 61 62 F 0.82748515013246 0.06475677514123 0.27303257724496 18.998 > 61 63 F 0.32748515013246 0.56475677514123 0.27303257724496 18.998 > 61 64 F 0.82748515013246 0.56475677514123 0.27303257724496 18.998 > 61 65 F 0.43524322485877 0.26272837499123 0.60636591057829 18.998 > 65 66 F 0.93524322485877 0.26272837499123 0.60636591057829 18.998 > 65 67 F 0.43524322485877 0.76272837499123 0.60636591057829 18.998 > 65 68 F 0.93524322485877 0.76272837499123 0.60636591057829 18.998 > 65 69 F 0.23727162500877 0.17251484986754 0.93969924391163 18.998 > 69 70 F 0.73727162500877 0.17251484986754 0.93969924391163 18.998 > 69 71 F 0.23727162500877 0.67251484986754 0.93969924391163 18.998 > 69 72 F 0.73727162500877 0.67251484986754 0.93969924391163 18.998 > 69 73 F 0.47215216379228 0.13653273503814 0.47359955519050 18.998 > 73 74 F 0.97215216379228 0.13653273503814 0.47359955519050 18.998 > 73 75 F 0.47215216379228 0.63653273503814 0.47359955519050 18.998 > 73 76 F 0.97215216379228 0.63653273503814 0.47359955519050 18.998 > 73 77 F 0.36346726496186 0.33561942875414 0.80693288852384 18.998 > 77 78 F 0.86346726496186 0.33561942875414 0.80693288852384 18.998 > 77 79 F 0.36346726496186 0.83561942875414 0.80693288852384 18.998 > 77 80 F 0.86346726496186 0.83561942875414 0.80693288852384 18.998 > 77 81 F 0.16438057124586 0.02784783620772 0.14026622185717 18.998 > 81 82 F 0.66438057124586 0.02784783620772 0.14026622185717 18.998 > 81 83 F 0.16438057124586 0.52784783620772 0.14026622185717 18.998 > 81 84 F 0.66438057124586 0.52784783620772 0.14026622185717 18.998 > 81 85 F 0.26805596633024 0.44064741633435 0.45638238265556 18.998 > 85 86 F 0.76805596633024 0.44064741633435 0.45638238265556 18.998 > 85 87 F 0.26805596633024 0.94064741633435 0.45638238265556 18.998 > 85 88 F 0.76805596633024 0.94064741633435 0.45638238265556 18.998 > 85 89 F 0.05935258366565 0.32740854999589 0.78971571598890 18.998 > 89 90 F 0.55935258366565 0.32740854999589 0.78971571598890 18.998 > 89 91 F 0.05935258366565 0.82740854999589 0.78971571598890 18.998 > 89 92 F 0.55935258366565 0.82740854999589 0.78971571598890 18.998 > 89 93 F 0.17259145000411 0.23194403366976 0.12304904932223 18.998 > 93 94 F 0.67259145000411 0.23194403366976 0.12304904932223 18.998 > 93 95 F 0.17259145000411 0.73194403366976 0.12304904932223 18.998 > 93 96 F 0.67259145000411 0.73194403366976 0.12304904932223 18.998 > 93 97 K 0.34299021794622 0.08366129091615 0.02038415982043 39.098 > 97 98 K 0.84299021794622 0.08366129091615 0.02038415982043 39.098 > 97 99 K 0.34299021794622 0.58366129091615 0.02038415982043 39.098 > 97 100 K 0.84299021794622 0.58366129091615 0.02038415982043 39.098 > 97 101 K 0.41633870908385 0.25932892703007 0.35371749315377 39.098 > 101 102 K 0.91633870908385 0.25932892703007 0.35371749315377 39.098 > 101 103 K 0.41633870908385 0.75932892703007 0.35371749315377 39.098 > 101 104 K 0.91633870908385 0.75932892703007 0.35371749315377 39.098 > 101 105 K 0.24067107296993 0.15700978205378 0.68705082648710 39.098 > 105 106 K 0.74067107296993 0.15700978205378 0.68705082648710 39.098 > 105 107 K 0.24067107296993 0.65700978205378 0.68705082648710 39.098 > 105 108 K 0.74067107296993 0.65700978205378 0.68705082648710 39.098 > 105 109 K 0.25707841774863 0.41621199385598 0.70925308414568 39.098 > 109 110 K 0.75707841774863 0.41621199385598 0.70925308414568 39.098 > 109 111 K 0.25707841774863 0.91621199385598 0.70925308414568 39.098 > 109 112 K 0.75707841774863 0.91621199385598 0.70925308414568 39.098 > 109 113 K 0.08378800614402 0.34086642389266 0.04258641747902 39.098 > 113 114 K 0.58378800614402 0.34086642389266 0.04258641747902 39.098 > 113 115 K 0.08378800614402 0.84086642389266 0.04258641747902 39.098 > 113 116 K 0.58378800614402 0.84086642389266 0.04258641747902 39.098 > 113 117 K 0.15913357610734 0.24292158225137 0.37591975081235 39.098 > 117 118 K 0.65913357610734 0.24292158225137 0.37591975081235 39.098 > 117 119 K 0.15913357610734 0.74292158225137 0.37591975081235 39.098 > 117 120 K 0.65913357610734 0.74292158225137 0.37591975081235 39.098 > 117 121 Tl 0.32170937501375 0.31804831358918 0.02998611679204 204.383 > 121 122 Tl 0.82170937501375 0.31804831358918 0.02998611679204 204.383 > 121 123 Tl 0.32170937501375 0.81804831358918 0.02998611679204 204.383 > 121 124 Tl 0.82170937501375 0.81804831358918 0.02998611679204 204.383 > 121 125 Tl 0.18195168641082 0.00366106142457 0.36331945012537 204.383 > 125 126 Tl 0.68195168641082 0.00366106142457 0.36331945012537 204.383 > 125 127 Tl 0.18195168641082 0.50366106142457 0.36331945012537 204.383 > 125 128 Tl 0.68195168641082 0.50366106142457 0.36331945012537 204.383 > 125 129 Tl 0.49633893857543 0.17829062498625 0.69665278345871 204.383 > 129 130 Tl 0.99633893857543 0.17829062498625 0.69665278345871 204.383 > 129 131 Tl 0.49633893857543 0.67829062498625 0.69665278345871 204.383 > 129 132 Tl 0.99633893857543 0.67829062498625 0.69665278345871 204.383 > 129 133 Tl 0.41298019702487 0.00288510923646 0.36027582736989 204.383 > 133 134 Tl 0.91298019702487 0.00288510923646 0.36027582736989 204.383 > 133 135 Tl 0.41298019702487 0.50288510923646 0.36027582736989 204.383 > 133 136 Tl 0.91298019702487 0.50288510923646 0.36027582736989 204.383 > 133 137 Tl 0.49711489076354 0.41009508778841 0.69360916070322 204.383 > 137 138 Tl 0.99711489076354 0.41009508778841 0.69360916070322 204.383 > 137 139 Tl 0.49711489076354 0.91009508778841 0.69360916070322 204.383 > 137 140 Tl 0.99711489076354 0.91009508778841 0.69360916070322 204.383 > 137 141 Tl 0.08990491221159 0.08701980297513 0.02694249403656 204.383 > 141 142 Tl 0.58990491221159 0.08701980297513 0.02694249403656 204.383 > 141 143 Tl 0.08990491221159 0.58701980297513 0.02694249403656 204.383 > 141 144 Tl 0.58990491221159 0.58701980297513 0.02694249403656 204.383 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7319366 0.0000022 0.0000000 -0.0000022 2.7319366 0.0000000 0.0000000 0.0000000 2.6907460 -------------------------- Born effective charges -------------------------- 1 F -0.9995224 0.5734092 -0.0412328 0.5529957 -1.6314867 0.0017428 -0.0406745 -0.0240393 -0.7083352 2 F -1.9612432 0.0022541 0.0221257 -0.0181594 -0.6697658 0.0348373 -0.0004814 0.0472448 -0.7083352 3 F -0.9857480 -0.5450431 0.0191071 -0.5654565 -1.6452611 -0.0365800 0.0411559 -0.0232055 -0.7083352 4 F -0.8140111 -0.0732573 0.0348022 -0.0622312 -1.2148707 -0.5183159 0.0155145 -0.6116361 -1.6614083 5 F -1.0559875 0.2019363 -0.4662759 0.2129625 -0.9728943 0.2290184 -0.5374496 0.2923821 -1.6614083 6 F -1.1733240 -0.1452182 0.4314737 -0.1341921 -0.8555578 0.2892976 0.5219351 0.3192540 -1.6614083 7 F -1.2135487 0.1557415 -0.1453131 0.2191200 -1.0588581 0.0514864 -0.1529342 0.0602842 -0.9037028 8 F -1.2598506 -0.1923876 0.1172451 -0.1290091 -1.0125563 0.1001016 0.1286748 0.1023028 -0.9037028 9 F -0.9352110 -0.0584216 0.0280680 0.0049569 -1.3371959 -0.1515881 0.0242595 -0.1625870 -0.9037028 10 F -1.2629873 -0.1577732 0.1392170 -0.2122068 -0.9897332 0.0358884 0.1379895 0.0638631 -0.8887412 11 F -0.8978407 0.0013893 -0.0385282 -0.0530443 -1.3548798 -0.1385096 -0.0136877 -0.1514339 -0.8887412 12 F -1.2182527 0.2380343 -0.1006888 0.1836007 -1.0344678 0.1026212 -0.1243018 0.0875709 -0.8887412 13 F -0.7363149 -0.0587219 0.0205445 -0.0533527 -1.2974640 -0.5419148 -0.0087826 -0.6226348 -1.5998607 14 F -1.2057064 -0.2176506 0.4590397 -0.2122814 -0.8280725 0.2887494 0.5436088 0.3037114 -1.5998607 15 F -1.1086470 0.2683187 -0.4795842 0.2736879 -0.9251319 0.2531654 -0.5348262 0.3189233 -1.5998607 16 F -1.8325529 -0.0052981 0.0188481 0.0030104 -0.8006042 0.1447381 0.0593183 0.1320126 -0.9369072 17 F -1.0595820 0.4432646 -0.1347709 0.4515731 -1.5735752 -0.0560461 -0.1439854 -0.0146352 -0.9369072 18 F -1.0576008 -0.4504292 0.1159228 -0.4421208 -1.5755563 -0.0886919 0.0846671 -0.1173774 -0.9369072 19 F -0.7665307 0.0901111 0.0169221 0.0589781 -1.2862169 -0.5017703 0.0247570 -0.5480323 -1.5693338 20 F -1.0917378 -0.2467365 0.4260847 -0.2778695 -0.9610098 0.2655402 0.4622314 0.2954563 -1.5693338 21 F -1.2208529 0.2033249 -0.4430069 0.1721919 -0.8318947 0.2362301 -0.4869884 0.2525760 -1.5693338 22 F -1.7488259 -0.0116989 0.0171822 0.0115366 -0.8076786 0.1431574 0.0009358 0.1414296 -0.9544517 23 F -1.0430357 0.3959516 -0.1325691 0.4191870 -1.5134688 -0.0566985 -0.1229495 -0.0699044 -0.9544517 24 F -1.0428952 -0.4191059 0.1153869 -0.3958704 -1.5136094 -0.0864590 0.1220137 -0.0715252 -0.9544517 25 K 1.2444025 -0.1528991 -0.1192948 -0.0910064 1.2048634 -0.0346152 -0.0292748 -0.0377178 1.2438539 26 K 1.1091341 0.0129091 0.0896250 0.0748018 1.3401319 -0.0860047 0.0473020 -0.0064939 1.2438539 27 K 1.3203623 0.0471509 0.0296697 0.1090436 1.1289036 0.1206199 -0.0180272 0.0442116 1.2438539 28 K 1.2556910 0.1662711 0.1447972 0.0973893 1.2091841 -0.0507959 0.0652114 -0.0424266 1.2195814 29 K 1.3349792 -0.0516123 -0.0284080 -0.1204941 1.1298960 0.1507960 0.0041368 0.0776880 1.2195814 30 K 1.1066425 -0.0113361 -0.1163891 -0.0802180 1.3582326 -0.1000001 -0.0693482 -0.0352615 1.2195814 31 Tl 3.0647860 0.5110859 -0.1417872 0.5834126 3.6097154 0.0915720 -0.0374481 0.0638645 3.2781545 32 Tl 3.9474148 -0.0738267 -0.0084101 -0.0015000 2.7270866 -0.1685773 -0.0365842 -0.0643633 3.2781545 33 Tl 2.9995513 -0.5457493 0.1501973 -0.4734226 3.6749502 0.0770053 0.0740324 0.0004988 3.2781545 34 Tl 3.8293939 0.0592881 -0.0467415 -0.0113872 3.0431700 -0.0024508 0.0607992 0.0366875 3.4811512 35 Tl 3.2604676 -0.3170825 0.0254933 -0.3877579 3.6120962 -0.0392539 -0.0621719 0.0343099 3.4811512 36 Tl 3.2189843 0.3638074 0.0212483 0.2931321 3.6535796 0.0417048 0.0013727 -0.0709974 3.4811512 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 133, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000188 (xxx) -0.00000188 (xxx) -0.00000188 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000151 (yx) 0.00000151 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:09:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:09:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_1 (144) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.095745262323787 0.000000000000000 0.000000000000000 b -4.047872631161893 7.011121059739913 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): 1 F 0.93738290564045 0.05733031602775 0.69335198270406 18.998 2 F 0.11994741038730 0.06261709435955 0.36001864937073 18.998 3 F 0.94266968397225 0.88005258961269 0.02668531603740 18.998 4 F 0.20376553509964 0.02500312092258 0.84077492620791 18.998 5 F 0.82123758582294 0.79623446490036 0.50744159287457 18.998 6 F 0.97499687907742 0.17876241417706 0.17410825954124 18.998 7 F 0.79922895066530 0.50864582504296 0.09907038366336 18.998 8 F 0.70941687437766 0.20077104933470 0.76573705033003 18.998 9 F 0.49135417495704 0.29058312562234 0.43240371699670 18.998 10 F 0.27800175827333 0.47441373676426 0.63571917769979 18.998 11 F 0.19641197849094 0.72199824172667 0.30238584436645 18.998 12 F 0.52558626323574 0.80358802150906 0.96905251103312 18.998 13 F 0.67792059309566 0.74162068804983 0.24383644650580 18.998 14 F 0.25837931195017 0.93629990504584 0.57716977983913 18.998 15 F 0.06370009495416 0.32207940690434 0.91050311317247 18.998 16 F 0.65497030026493 0.12951355028247 0.27303257724496 18.998 17 F 0.87048644971753 0.52545674998246 0.60636591057829 18.998 18 F 0.47454325001754 0.34502969973507 0.93969924391163 18.998 19 F 0.94430432758456 0.27306547007628 0.47359955519050 18.998 20 F 0.72693452992372 0.67123885750828 0.80693288852384 18.998 21 F 0.32876114249172 0.05569567241544 0.14026622185717 18.998 22 F 0.53611193266048 0.88129483266869 0.45638238265556 18.998 23 F 0.11870516733131 0.65481709999179 0.78971571598890 18.998 24 F 0.34518290000821 0.46388806733952 0.12304904932223 18.998 25 K 0.68598043589244 0.16732258183230 0.02038415982043 39.098 26 K 0.83267741816770 0.51865785406015 0.35371749315377 39.098 27 K 0.48134214593985 0.31401956410756 0.68705082648710 39.098 28 K 0.51415683549726 0.83242398771195 0.70925308414568 39.098 29 K 0.16757601228805 0.68173284778531 0.04258641747902 39.098 30 K 0.31826715221469 0.48584316450274 0.37591975081235 39.098 31 Tl 0.64341875002750 0.63609662717836 0.02998611679204 204.383 32 Tl 0.36390337282164 0.00732212284914 0.36331945012537 204.383 33 Tl 0.99267787715086 0.35658124997250 0.69665278345871 204.383 34 Tl 0.82596039404974 0.00577021847292 0.36027582736989 204.383 35 Tl 0.99422978152708 0.82019017557683 0.69360916070322 204.383 36 Tl 0.17980982442317 0.17403960595025 0.02694249403656 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.191490524647573 0.000000000000000 0.000000000000000 b -8.095745262323787 14.022242119479825 0.000000000000000 c 0.000000000000000 0.000000000000000 10.244913120000000 Atomic positions (fractional): 1 F 0.46869145282022 0.02866515801388 0.69335198270406 18.998 > 1 2 F 0.96869145282022 0.02866515801388 0.69335198270406 18.998 > 1 3 F 0.46869145282022 0.52866515801388 0.69335198270406 18.998 > 1 4 F 0.96869145282022 0.52866515801388 0.69335198270406 18.998 > 1 5 F 0.05997370519365 0.03130854717978 0.36001864937073 18.998 > 5 6 F 0.55997370519365 0.03130854717978 0.36001864937073 18.998 > 5 7 F 0.05997370519365 0.53130854717978 0.36001864937073 18.998 > 5 8 F 0.55997370519365 0.53130854717978 0.36001864937073 18.998 > 5 9 F 0.47133484198612 0.44002629480635 0.02668531603740 18.998 > 9 10 F 0.97133484198612 0.44002629480635 0.02668531603740 18.998 > 9 11 F 0.47133484198612 0.94002629480635 0.02668531603740 18.998 > 9 12 F 0.97133484198612 0.94002629480635 0.02668531603740 18.998 > 9 13 F 0.10188276754982 0.01250156046129 0.84077492620791 18.998 > 13 14 F 0.60188276754982 0.01250156046129 0.84077492620791 18.998 > 13 15 F 0.10188276754982 0.51250156046129 0.84077492620791 18.998 > 13 16 F 0.60188276754982 0.51250156046129 0.84077492620791 18.998 > 13 17 F 0.41061879291147 0.39811723245018 0.50744159287457 18.998 > 17 18 F 0.91061879291147 0.39811723245018 0.50744159287457 18.998 > 17 19 F 0.41061879291147 0.89811723245018 0.50744159287457 18.998 > 17 20 F 0.91061879291147 0.89811723245018 0.50744159287457 18.998 > 17 21 F 0.48749843953871 0.08938120708853 0.17410825954124 18.998 > 21 22 F 0.98749843953871 0.08938120708853 0.17410825954124 18.998 > 21 23 F 0.48749843953871 0.58938120708853 0.17410825954124 18.998 > 21 24 F 0.98749843953871 0.58938120708853 0.17410825954124 18.998 > 21 25 F 0.39961447533265 0.25432291252148 0.09907038366336 18.998 > 25 26 F 0.89961447533265 0.25432291252148 0.09907038366336 18.998 > 25 27 F 0.39961447533265 0.75432291252148 0.09907038366336 18.998 > 25 28 F 0.89961447533265 0.75432291252148 0.09907038366336 18.998 > 25 29 F 0.35470843718883 0.10038552466735 0.76573705033003 18.998 > 29 30 F 0.85470843718883 0.10038552466735 0.76573705033003 18.998 > 29 31 F 0.35470843718883 0.60038552466735 0.76573705033003 18.998 > 29 32 F 0.85470843718883 0.60038552466735 0.76573705033003 18.998 > 29 33 F 0.24567708747852 0.14529156281117 0.43240371699670 18.998 > 33 34 F 0.74567708747852 0.14529156281117 0.43240371699670 18.998 > 33 35 F 0.24567708747852 0.64529156281117 0.43240371699670 18.998 > 33 36 F 0.74567708747852 0.64529156281117 0.43240371699670 18.998 > 33 37 F 0.13900087913666 0.23720686838213 0.63571917769979 18.998 > 37 38 F 0.63900087913666 0.23720686838213 0.63571917769979 18.998 > 37 39 F 0.13900087913666 0.73720686838213 0.63571917769979 18.998 > 37 40 F 0.63900087913666 0.73720686838213 0.63571917769979 18.998 > 37 41 F 0.09820598924547 0.36099912086334 0.30238584436645 18.998 > 41 42 F 0.59820598924547 0.36099912086334 0.30238584436645 18.998 > 41 43 F 0.09820598924547 0.86099912086334 0.30238584436645 18.998 > 41 44 F 0.59820598924547 0.86099912086334 0.30238584436645 18.998 > 41 45 F 0.26279313161787 0.40179401075453 0.96905251103312 18.998 > 45 46 F 0.76279313161787 0.40179401075453 0.96905251103312 18.998 > 45 47 F 0.26279313161787 0.90179401075453 0.96905251103312 18.998 > 45 48 F 0.76279313161787 0.90179401075453 0.96905251103312 18.998 > 45 49 F 0.33896029654783 0.37081034402491 0.24383644650580 18.998 > 49 50 F 0.83896029654783 0.37081034402491 0.24383644650580 18.998 > 49 51 F 0.33896029654783 0.87081034402491 0.24383644650580 18.998 > 49 52 F 0.83896029654783 0.87081034402491 0.24383644650580 18.998 > 49 53 F 0.12918965597509 0.46814995252292 0.57716977983913 18.998 > 53 54 F 0.62918965597509 0.46814995252292 0.57716977983913 18.998 > 53 55 F 0.12918965597509 0.96814995252292 0.57716977983913 18.998 > 53 56 F 0.62918965597509 0.96814995252292 0.57716977983913 18.998 > 53 57 F 0.03185004747708 0.16103970345217 0.91050311317247 18.998 > 57 58 F 0.53185004747708 0.16103970345217 0.91050311317247 18.998 > 57 59 F 0.03185004747708 0.66103970345217 0.91050311317247 18.998 > 57 60 F 0.53185004747708 0.66103970345217 0.91050311317247 18.998 > 57 61 F 0.32748515013246 0.06475677514123 0.27303257724496 18.998 > 61 62 F 0.82748515013246 0.06475677514123 0.27303257724496 18.998 > 61 63 F 0.32748515013246 0.56475677514123 0.27303257724496 18.998 > 61 64 F 0.82748515013246 0.56475677514123 0.27303257724496 18.998 > 61 65 F 0.43524322485877 0.26272837499123 0.60636591057829 18.998 > 65 66 F 0.93524322485877 0.26272837499123 0.60636591057829 18.998 > 65 67 F 0.43524322485877 0.76272837499123 0.60636591057829 18.998 > 65 68 F 0.93524322485877 0.76272837499123 0.60636591057829 18.998 > 65 69 F 0.23727162500877 0.17251484986754 0.93969924391163 18.998 > 69 70 F 0.73727162500877 0.17251484986754 0.93969924391163 18.998 > 69 71 F 0.23727162500877 0.67251484986754 0.93969924391163 18.998 > 69 72 F 0.73727162500877 0.67251484986754 0.93969924391163 18.998 > 69 73 F 0.47215216379228 0.13653273503814 0.47359955519050 18.998 > 73 74 F 0.97215216379228 0.13653273503814 0.47359955519050 18.998 > 73 75 F 0.47215216379228 0.63653273503814 0.47359955519050 18.998 > 73 76 F 0.97215216379228 0.63653273503814 0.47359955519050 18.998 > 73 77 F 0.36346726496186 0.33561942875414 0.80693288852384 18.998 > 77 78 F 0.86346726496186 0.33561942875414 0.80693288852384 18.998 > 77 79 F 0.36346726496186 0.83561942875414 0.80693288852384 18.998 > 77 80 F 0.86346726496186 0.83561942875414 0.80693288852384 18.998 > 77 81 F 0.16438057124586 0.02784783620772 0.14026622185717 18.998 > 81 82 F 0.66438057124586 0.02784783620772 0.14026622185717 18.998 > 81 83 F 0.16438057124586 0.52784783620772 0.14026622185717 18.998 > 81 84 F 0.66438057124586 0.52784783620772 0.14026622185717 18.998 > 81 85 F 0.26805596633024 0.44064741633435 0.45638238265556 18.998 > 85 86 F 0.76805596633024 0.44064741633435 0.45638238265556 18.998 > 85 87 F 0.26805596633024 0.94064741633435 0.45638238265556 18.998 > 85 88 F 0.76805596633024 0.94064741633435 0.45638238265556 18.998 > 85 89 F 0.05935258366565 0.32740854999589 0.78971571598890 18.998 > 89 90 F 0.55935258366565 0.32740854999589 0.78971571598890 18.998 > 89 91 F 0.05935258366565 0.82740854999589 0.78971571598890 18.998 > 89 92 F 0.55935258366565 0.82740854999589 0.78971571598890 18.998 > 89 93 F 0.17259145000411 0.23194403366976 0.12304904932223 18.998 > 93 94 F 0.67259145000411 0.23194403366976 0.12304904932223 18.998 > 93 95 F 0.17259145000411 0.73194403366976 0.12304904932223 18.998 > 93 96 F 0.67259145000411 0.73194403366976 0.12304904932223 18.998 > 93 97 K 0.34299021794622 0.08366129091615 0.02038415982043 39.098 > 97 98 K 0.84299021794622 0.08366129091615 0.02038415982043 39.098 > 97 99 K 0.34299021794622 0.58366129091615 0.02038415982043 39.098 > 97 100 K 0.84299021794622 0.58366129091615 0.02038415982043 39.098 > 97 101 K 0.41633870908385 0.25932892703007 0.35371749315377 39.098 > 101 102 K 0.91633870908385 0.25932892703007 0.35371749315377 39.098 > 101 103 K 0.41633870908385 0.75932892703007 0.35371749315377 39.098 > 101 104 K 0.91633870908385 0.75932892703007 0.35371749315377 39.098 > 101 105 K 0.24067107296993 0.15700978205378 0.68705082648710 39.098 > 105 106 K 0.74067107296993 0.15700978205378 0.68705082648710 39.098 > 105 107 K 0.24067107296993 0.65700978205378 0.68705082648710 39.098 > 105 108 K 0.74067107296993 0.65700978205378 0.68705082648710 39.098 > 105 109 K 0.25707841774863 0.41621199385598 0.70925308414568 39.098 > 109 110 K 0.75707841774863 0.41621199385598 0.70925308414568 39.098 > 109 111 K 0.25707841774863 0.91621199385598 0.70925308414568 39.098 > 109 112 K 0.75707841774863 0.91621199385598 0.70925308414568 39.098 > 109 113 K 0.08378800614402 0.34086642389266 0.04258641747902 39.098 > 113 114 K 0.58378800614402 0.34086642389266 0.04258641747902 39.098 > 113 115 K 0.08378800614402 0.84086642389266 0.04258641747902 39.098 > 113 116 K 0.58378800614402 0.84086642389266 0.04258641747902 39.098 > 113 117 K 0.15913357610734 0.24292158225137 0.37591975081235 39.098 > 117 118 K 0.65913357610734 0.24292158225137 0.37591975081235 39.098 > 117 119 K 0.15913357610734 0.74292158225137 0.37591975081235 39.098 > 117 120 K 0.65913357610734 0.74292158225137 0.37591975081235 39.098 > 117 121 Tl 0.32170937501375 0.31804831358918 0.02998611679204 204.383 > 121 122 Tl 0.82170937501375 0.31804831358918 0.02998611679204 204.383 > 121 123 Tl 0.32170937501375 0.81804831358918 0.02998611679204 204.383 > 121 124 Tl 0.82170937501375 0.81804831358918 0.02998611679204 204.383 > 121 125 Tl 0.18195168641082 0.00366106142457 0.36331945012537 204.383 > 125 126 Tl 0.68195168641082 0.00366106142457 0.36331945012537 204.383 > 125 127 Tl 0.18195168641082 0.50366106142457 0.36331945012537 204.383 > 125 128 Tl 0.68195168641082 0.50366106142457 0.36331945012537 204.383 > 125 129 Tl 0.49633893857543 0.17829062498625 0.69665278345871 204.383 > 129 130 Tl 0.99633893857543 0.17829062498625 0.69665278345871 204.383 > 129 131 Tl 0.49633893857543 0.67829062498625 0.69665278345871 204.383 > 129 132 Tl 0.99633893857543 0.67829062498625 0.69665278345871 204.383 > 129 133 Tl 0.41298019702487 0.00288510923646 0.36027582736989 204.383 > 133 134 Tl 0.91298019702487 0.00288510923646 0.36027582736989 204.383 > 133 135 Tl 0.41298019702487 0.50288510923646 0.36027582736989 204.383 > 133 136 Tl 0.91298019702487 0.50288510923646 0.36027582736989 204.383 > 133 137 Tl 0.49711489076354 0.41009508778841 0.69360916070322 204.383 > 137 138 Tl 0.99711489076354 0.41009508778841 0.69360916070322 204.383 > 137 139 Tl 0.49711489076354 0.91009508778841 0.69360916070322 204.383 > 137 140 Tl 0.99711489076354 0.91009508778841 0.69360916070322 204.383 > 137 141 Tl 0.08990491221159 0.08701980297513 0.02694249403656 204.383 > 141 142 Tl 0.58990491221159 0.08701980297513 0.02694249403656 204.383 > 141 143 Tl 0.08990491221159 0.58701980297513 0.02694249403656 204.383 > 141 144 Tl 0.58990491221159 0.58701980297513 0.02694249403656 204.383 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7319366 0.0000022 0.0000000 -0.0000022 2.7319366 0.0000000 0.0000000 0.0000000 2.6907460 -------------------------- Born effective charges -------------------------- 1 F -0.9995224 0.5734092 -0.0412328 0.5529957 -1.6314867 0.0017428 -0.0406745 -0.0240393 -0.7083352 2 F -1.9612432 0.0022541 0.0221257 -0.0181594 -0.6697658 0.0348373 -0.0004814 0.0472448 -0.7083352 3 F -0.9857480 -0.5450431 0.0191071 -0.5654565 -1.6452611 -0.0365800 0.0411559 -0.0232055 -0.7083352 4 F -0.8140111 -0.0732573 0.0348022 -0.0622312 -1.2148707 -0.5183159 0.0155145 -0.6116361 -1.6614083 5 F -1.0559875 0.2019363 -0.4662759 0.2129625 -0.9728943 0.2290184 -0.5374496 0.2923821 -1.6614083 6 F -1.1733240 -0.1452182 0.4314737 -0.1341921 -0.8555578 0.2892976 0.5219351 0.3192540 -1.6614083 7 F -1.2135487 0.1557415 -0.1453131 0.2191200 -1.0588581 0.0514864 -0.1529342 0.0602842 -0.9037028 8 F -1.2598506 -0.1923876 0.1172451 -0.1290091 -1.0125563 0.1001016 0.1286748 0.1023028 -0.9037028 9 F -0.9352110 -0.0584216 0.0280680 0.0049569 -1.3371959 -0.1515881 0.0242595 -0.1625870 -0.9037028 10 F -1.2629873 -0.1577732 0.1392170 -0.2122068 -0.9897332 0.0358884 0.1379895 0.0638631 -0.8887412 11 F -0.8978407 0.0013893 -0.0385282 -0.0530443 -1.3548798 -0.1385096 -0.0136877 -0.1514339 -0.8887412 12 F -1.2182527 0.2380343 -0.1006888 0.1836007 -1.0344678 0.1026212 -0.1243018 0.0875709 -0.8887412 13 F -0.7363149 -0.0587219 0.0205445 -0.0533527 -1.2974640 -0.5419148 -0.0087826 -0.6226348 -1.5998607 14 F -1.2057064 -0.2176506 0.4590397 -0.2122814 -0.8280725 0.2887494 0.5436088 0.3037114 -1.5998607 15 F -1.1086470 0.2683187 -0.4795842 0.2736879 -0.9251319 0.2531654 -0.5348262 0.3189233 -1.5998607 16 F -1.8325529 -0.0052981 0.0188481 0.0030104 -0.8006042 0.1447381 0.0593183 0.1320126 -0.9369072 17 F -1.0595820 0.4432646 -0.1347709 0.4515731 -1.5735752 -0.0560461 -0.1439854 -0.0146352 -0.9369072 18 F -1.0576008 -0.4504292 0.1159228 -0.4421208 -1.5755563 -0.0886919 0.0846671 -0.1173774 -0.9369072 19 F -0.7665307 0.0901111 0.0169221 0.0589781 -1.2862169 -0.5017703 0.0247570 -0.5480323 -1.5693338 20 F -1.0917378 -0.2467365 0.4260847 -0.2778695 -0.9610098 0.2655402 0.4622314 0.2954563 -1.5693338 21 F -1.2208529 0.2033249 -0.4430069 0.1721919 -0.8318947 0.2362301 -0.4869884 0.2525760 -1.5693338 22 F -1.7488259 -0.0116989 0.0171822 0.0115366 -0.8076786 0.1431574 0.0009358 0.1414296 -0.9544517 23 F -1.0430357 0.3959516 -0.1325691 0.4191870 -1.5134688 -0.0566985 -0.1229495 -0.0699044 -0.9544517 24 F -1.0428952 -0.4191059 0.1153869 -0.3958704 -1.5136094 -0.0864590 0.1220137 -0.0715252 -0.9544517 25 K 1.2444025 -0.1528991 -0.1192948 -0.0910064 1.2048634 -0.0346152 -0.0292748 -0.0377178 1.2438539 26 K 1.1091341 0.0129091 0.0896250 0.0748018 1.3401319 -0.0860047 0.0473020 -0.0064939 1.2438539 27 K 1.3203623 0.0471509 0.0296697 0.1090436 1.1289036 0.1206199 -0.0180272 0.0442116 1.2438539 28 K 1.2556910 0.1662711 0.1447972 0.0973893 1.2091841 -0.0507959 0.0652114 -0.0424266 1.2195814 29 K 1.3349792 -0.0516123 -0.0284080 -0.1204941 1.1298960 0.1507960 0.0041368 0.0776880 1.2195814 30 K 1.1066425 -0.0113361 -0.1163891 -0.0802180 1.3582326 -0.1000001 -0.0693482 -0.0352615 1.2195814 31 Tl 3.0647860 0.5110859 -0.1417872 0.5834126 3.6097154 0.0915720 -0.0374481 0.0638645 3.2781545 32 Tl 3.9474148 -0.0738267 -0.0084101 -0.0015000 2.7270866 -0.1685773 -0.0365842 -0.0643633 3.2781545 33 Tl 2.9995513 -0.5457493 0.1501973 -0.4734226 3.6749502 0.0770053 0.0740324 0.0004988 3.2781545 34 Tl 3.8293939 0.0592881 -0.0467415 -0.0113872 3.0431700 -0.0024508 0.0607992 0.0366875 3.4811512 35 Tl 3.2604676 -0.3170825 0.0254933 -0.3877579 3.6120962 -0.0392539 -0.0621719 0.0343099 3.4811512 36 Tl 3.2189843 0.3638074 0.0212483 0.2931321 3.6535796 0.0417048 0.0013727 -0.0709974 3.4811512 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000188 (xxx) -0.00000188 (xxx) -0.00000188 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.50, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 -0.000 -0.000) 0.000 1.301 ( 0.000 -0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 -0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.091 ( -0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.905 ( -0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 -0.000) 0.000 3.189 ( 0.000 -0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 -0.000) 0.000 3.882 ( 0.000 0.000 -0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 -0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 -0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.506 ( 0.000 0.000 -0.000) 0.000 4.506 ( 0.000 0.000 0.000) 0.000 4.845 ( -0.000 0.000 0.000) 0.000 4.845 ( 0.000 -0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 -0.000) 0.000 5.084 ( -0.000 0.000 -0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 -0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 -0.000) 0.000 5.577 ( 0.000 0.000 -0.000) 0.000 5.656 ( 0.000 -0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.945 ( -0.000 0.000 0.000) 0.000 6.000 ( -0.000 0.000 0.000) 0.000 6.000 ( -0.000 0.000 0.000) 0.000 6.142 ( 0.000 -0.000 -0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 -0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 -0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 -0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 -0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 -0.000 0.000) 0.000 7.579 ( 0.000 0.000 -0.000) 0.000 7.624 ( -0.000 0.000 0.000) 0.000 7.624 ( -0.000 0.000 0.000) 0.000 7.806 ( 0.000 -0.000 0.000) 0.000 7.806 ( 0.000 -0.000 0.000) 0.000 7.836 ( 0.000 0.000 -0.000) 0.000 8.503 ( 0.000 0.000 -0.000) 0.000 8.503 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 -0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 -0.000) 0.000 10.070 ( 0.000 0.000 -0.000) 0.000 10.600 ( 0.000 0.000 0.000) 0.000 10.600 ( -0.000 0.000 0.000) 0.000 10.609 ( 0.000 0.000 0.000) 0.000 11.296 ( 0.000 0.000 -0.000) 0.000 11.296 ( 0.000 0.000 0.000) 0.000 11.537 ( 0.000 0.000 0.000) 0.000 11.537 ( 0.000 0.000 0.000) 0.000 11.547 ( 0.000 0.000 -0.000) 0.000 11.580 ( 0.000 0.000 -0.000) 0.000 12.084 ( 0.000 0.000 0.000) 0.000 12.845 ( 0.000 0.000 0.000) 0.000 12.845 ( 0.000 0.000 -0.000) 0.000 13.225 ( 0.000 0.000 -0.000) 0.000 13.328 ( 0.000 0.000 0.000) 0.000 13.328 ( 0.000 0.000 0.000) 0.000 14.014 ( -0.000 0.000 -0.000) 0.000 14.036 ( 0.000 0.000 -0.000) 0.000 14.036 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 15.361 7.518 2.486) 17.282 0.410 ( 15.760 10.504 1.647) 19.011 0.775 ( 29.084 16.702 -1.519) 33.573 1.101 ( 2.675 1.518 0.260) 3.086 1.319 ( 0.678 0.606 -2.200) 2.381 1.399 ( 7.410 4.106 1.460) 8.596 1.575 ( -1.205 -0.815 -0.835) 1.677 1.683 ( -3.431 -2.151 0.735) 4.116 1.709 ( -2.316 -0.755 -0.221) 2.446 1.810 ( 1.459 0.809 -0.043) 1.669 1.923 ( 1.020 1.741 1.530) 2.533 1.960 ( 2.268 -0.667 1.698) 2.911 2.066 ( 3.969 1.588 -3.602) 5.590 2.109 ( 2.103 3.024 0.071) 3.684 2.139 ( 4.152 1.761 -0.260) 4.518 2.187 ( -0.749 -0.382 0.426) 0.942 2.427 ( -2.399 -1.939 -0.438) 3.116 2.443 ( -3.094 -2.188 0.557) 3.831 2.522 ( -0.905 1.406 0.227) 1.687 2.610 ( -0.938 -0.375 -1.161) 1.539 2.657 ( 1.349 -1.558 -2.614) 3.329 2.736 ( 1.667 2.604 2.482) 3.964 2.842 ( -0.498 -0.510 2.380) 2.484 2.935 ( 1.931 1.156 1.285) 2.591 2.972 ( 1.980 1.117 -0.534) 2.335 3.083 ( 2.657 0.873 -1.073) 2.996 3.127 ( 2.694 1.496 0.760) 3.175 3.191 ( 1.869 0.775 -0.785) 2.170 3.220 ( 2.222 2.205 1.486) 3.465 3.325 ( 0.385 -0.680 -5.133) 5.192 3.378 ( 1.869 2.225 3.815) 4.796 3.503 ( 0.715 0.036 -1.032) 1.256 3.629 ( 1.799 0.207 4.729) 5.064 3.654 ( 2.310 2.113 -4.956) 5.862 3.822 ( -2.610 -1.269 -0.762) 3.000 3.863 ( -0.911 -0.483 2.402) 2.614 3.906 ( 0.563 0.083 -2.447) 2.512 4.090 ( -0.478 -0.496 -1.007) 1.220 4.195 ( -3.175 -1.194 6.987) 7.767 4.261 ( -0.268 -1.286 -3.652) 3.881 4.301 ( -3.293 -2.363 1.105) 4.201 4.378 ( -0.544 0.307 0.372) 0.727 4.435 ( -3.558 1.488 -4.559) 5.972 4.506 ( 3.558 -1.831 0.537) 4.038 4.576 ( 2.079 2.193 1.740) 3.487 4.808 ( -3.137 -1.433 -0.373) 3.469 4.847 ( -1.691 -0.630 1.461) 2.322 4.865 ( -0.721 -1.282 0.365) 1.515 5.055 ( -1.081 -0.074 2.590) 2.807 5.083 ( -0.986 -1.248 -3.046) 3.436 5.167 ( 1.642 0.765 -0.102) 1.814 5.201 ( 2.462 1.637 -0.880) 3.085 5.490 ( -3.716 -1.532 0.879) 4.114 5.522 ( -1.577 -1.712 -0.912) 2.500 5.584 ( -0.547 -0.035 0.064) 0.552 5.610 ( -2.447 -1.209 0.949) 2.889 5.692 ( -1.516 -1.025 -1.824) 2.584 5.727 ( -2.775 -1.629 -0.274) 3.229 5.768 ( -1.513 -0.721 -0.376) 1.718 5.846 ( -1.544 -0.761 0.247) 1.739 5.960 ( 0.596 0.459 0.113) 0.761 6.000 ( 0.852 -0.114 -0.128) 0.869 6.053 ( 2.072 1.329 2.497) 3.506 6.149 ( 0.552 0.402 -1.727) 1.857 6.325 ( 0.716 0.788 -1.512) 1.849 6.384 ( -1.639 -1.041 1.306) 2.340 6.484 ( -2.827 -2.081 0.916) 3.628 6.601 ( -0.980 -0.461 -0.738) 1.311 6.652 ( 0.094 0.408 -0.746) 0.855 6.792 ( -1.959 -1.757 -0.501) 2.679 6.825 ( -1.631 -0.557 -0.258) 1.743 6.944 ( 0.454 -0.227 1.147) 1.254 7.032 ( 0.859 2.438 1.125) 2.819 7.092 ( 1.240 -1.499 -1.100) 2.235 7.183 ( 1.558 1.549 0.866) 2.361 7.308 ( 5.400 3.514 -1.538) 6.623 7.567 ( -0.783 -0.088 -0.078) 0.792 7.643 ( 1.894 0.130 1.042) 2.166 7.773 ( 0.977 0.784 2.732) 3.006 7.822 ( 1.410 0.916 -2.726) 3.203 7.884 ( 3.858 2.058 -0.714) 4.430 8.008 ( 1.293 0.831 0.830) 1.747 8.481 ( -1.005 -0.662 -3.145) 3.367 8.574 ( 2.772 1.380 -0.209) 3.104 8.679 ( 4.816 3.166 -0.483) 5.784 8.833 ( -1.456 -0.861 0.684) 1.824 9.317 ( -4.842 -2.873 -3.404) 6.579 9.637 ( -8.793 -4.968 4.315) 10.982 9.781 ( -2.022 -1.082 -1.329) 2.650 10.193 ( 5.733 3.538 2.767) 7.283 10.536 ( -3.269 -2.902 0.079) 4.372 10.610 ( -1.317 -0.272 2.326) 2.686 10.838 ( -0.496 -0.351 -3.337) 3.392 11.197 ( -8.039 -4.348 1.411) 9.248 11.285 ( -2.385 -2.002 -2.142) 3.779 11.448 ( -6.567 -2.800 0.509) 7.157 11.528 ( -1.093 -2.189 -0.072) 2.447 11.557 ( -1.137 1.174 0.887) 1.860 11.832 ( -5.448 -3.776 -0.342) 6.637 12.194 ( 5.801 3.153 -0.483) 6.620 12.898 ( 2.805 2.386 1.158) 3.860 12.956 ( 6.981 3.430 -0.492) 7.794 13.222 ( 0.119 0.021 0.026) 0.124 13.377 ( 3.580 2.074 -1.353) 4.353 13.715 ( -0.160 -0.129 1.169) 1.187 14.024 ( 0.301 0.498 0.031) 0.582 14.066 ( 2.884 1.397 -0.003) 3.205 14.489 ( -0.519 -0.306 0.645) 0.882 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 12.407 4.488 3.485) 13.646 0.768 ( 13.088 8.998 0.912) 15.908 1.075 ( 1.754 1.127 -0.155) 2.091 1.288 ( 2.690 1.562 1.160) 3.320 1.385 ( 8.173 5.330 -2.770) 10.143 1.500 ( -0.025 -0.456 -0.350) 0.575 1.594 ( -1.334 -0.473 -1.130) 1.811 1.610 ( -2.201 -0.476 -1.428) 2.667 1.725 ( 4.023 3.917 1.439) 5.796 1.854 ( 1.991 1.384 1.631) 2.922 1.951 ( 2.242 -0.111 -0.628) 2.331 2.013 ( 6.752 -0.115 1.119) 6.845 2.074 ( -1.459 0.688 -0.418) 1.666 2.161 ( -0.885 2.092 0.271) 2.287 2.236 ( 5.606 1.563 0.690) 5.860 2.280 ( 4.561 2.519 -2.469) 5.766 2.386 ( -0.226 -0.274 -0.685) 0.772 2.433 ( 4.060 1.299 -2.366) 4.875 2.501 ( -3.920 3.818 0.593) 5.504 2.615 ( 5.897 -0.576 0.012) 5.926 2.689 ( 1.675 -0.172 -2.279) 2.834 2.789 ( 1.187 0.758 2.395) 2.778 2.871 ( 2.927 2.295 1.654) 4.071 2.960 ( -0.604 0.310 -1.710) 1.840 3.007 ( 2.451 1.344 5.091) 5.808 3.135 ( 2.048 -0.267 -0.855) 2.235 3.173 ( 3.021 0.194 1.300) 3.295 3.239 ( 2.091 -0.117 1.349) 2.491 3.301 ( 0.582 3.931 -0.284) 3.984 3.337 ( 1.470 0.322 -4.931) 5.155 3.442 ( 0.738 3.789 1.447) 4.122 3.524 ( 2.643 -1.405 0.197) 2.999 3.642 ( -0.798 -1.108 3.600) 3.850 3.711 ( 1.699 1.565 -5.866) 6.304 3.747 ( -3.213 -1.305 0.645) 3.527 3.841 ( -1.895 -1.371 1.921) 3.026 3.912 ( 0.183 -0.699 -2.370) 2.478 4.010 ( -7.350 -3.556 1.006) 8.226 4.137 ( -0.337 0.594 -1.490) 1.639 4.190 ( -3.847 -2.205 -0.072) 4.435 4.274 ( 0.980 -0.714 4.248) 4.417 4.382 ( -1.295 2.813 -0.989) 3.250 4.396 ( -0.136 -0.343 0.240) 0.440 4.554 ( 3.159 -1.723 -2.261) 4.250 4.648 ( 1.984 2.953 2.237) 4.203 4.724 ( -3.764 -1.793 -0.631) 4.217 4.805 ( -1.236 -2.039 3.706) 4.407 4.847 ( 1.060 0.070 -3.121) 3.297 5.031 ( -1.126 -0.404 1.926) 2.267 5.065 ( -0.449 0.013 0.164) 0.478 5.187 ( 1.052 -0.034 -1.739) 2.033 5.275 ( 1.867 1.492 -1.967) 3.095 5.380 ( -5.876 -2.328 1.439) 6.483 5.446 ( -3.542 -3.819 -2.824) 5.925 5.517 ( -3.553 -1.848 1.782) 4.384 5.573 ( -2.990 -1.052 0.880) 3.289 5.638 ( -1.566 -0.829 -4.610) 4.939 5.677 ( -1.672 -0.603 1.450) 2.294 5.734 ( -0.839 -0.809 0.713) 1.366 5.821 ( -0.659 0.242 0.628) 0.942 5.981 ( 1.165 1.134 0.358) 1.665 6.032 ( 2.452 0.381 -0.635) 2.561 6.097 ( 0.825 0.762 1.485) 1.862 6.175 ( 1.661 0.978 -0.110) 1.931 6.297 ( -3.602 -1.819 -1.205) 4.212 6.352 ( -0.920 -0.508 -0.839) 1.345 6.421 ( -1.820 -1.339 1.492) 2.707 6.544 ( -3.072 -3.863 -1.332) 5.112 6.632 ( -1.432 1.037 -0.286) 1.791 6.780 ( 0.260 -1.236 -0.703) 1.445 6.790 ( -1.080 1.456 0.395) 1.855 6.991 ( 3.038 2.178 1.308) 3.960 7.042 ( -0.434 -1.521 2.217) 2.723 7.106 ( 0.970 0.208 -1.407) 1.721 7.253 ( 4.324 2.341 -1.103) 5.039 7.420 ( 2.203 3.100 -0.365) 3.821 7.569 ( 0.212 1.602 1.336) 2.097 7.678 ( 2.491 -1.601 3.523) 4.603 7.801 ( 1.267 1.062 1.463) 2.207 7.869 ( 2.095 1.408 -1.322) 2.850 7.947 ( 0.816 0.316 0.945) 1.288 8.137 ( 10.771 5.629 -5.658) 13.406 8.447 ( -2.342 -1.662 -4.609) 5.430 8.628 ( 1.180 0.226 -2.777) 3.026 8.746 ( -0.185 -0.589 2.587) 2.660 8.842 ( 1.569 3.559 0.194) 3.894 9.185 ( -4.102 -3.054 1.248) 5.264 9.474 ( -5.208 -3.837 1.023) 6.549 9.713 ( -3.684 -1.278 -1.553) 4.197 10.242 ( -3.124 0.097 2.522) 4.017 10.449 ( -3.523 -3.141 0.126) 4.721 10.565 ( -1.068 -2.150 5.784) 6.263 10.771 ( -3.928 -3.850 -3.964) 6.780 11.023 ( -6.385 -0.638 0.286) 6.424 11.192 ( -3.072 -4.485 -2.831) 6.130 11.333 ( -4.071 -0.158 0.113) 4.076 11.503 ( -0.233 -0.271 1.467) 1.510 11.555 ( -0.730 1.604 0.256) 1.781 11.721 ( -2.851 -3.818 -0.393) 4.781 12.311 ( 4.177 2.095 -0.632) 4.716 12.972 ( 2.452 2.108 0.882) 3.352 13.106 ( 5.276 2.800 -0.366) 5.984 13.233 ( 0.867 0.256 0.005) 0.904 13.472 ( 4.075 2.356 -1.794) 5.037 13.708 ( -0.437 -0.392 1.765) 1.860 14.032 ( 0.077 0.520 0.067) 0.530 14.152 ( 4.092 2.109 -0.218) 4.608 14.472 ( -0.876 -0.544 0.947) 1.400 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 1.949 -0.154 1.619) 2.539 1.046 ( 9.697 6.044 0.267) 11.430 1.174 ( 6.084 2.579 0.955) 6.677 1.248 ( -4.728 -1.580 0.133) 4.986 1.430 ( -4.044 -0.400 -0.421) 4.085 1.520 ( 1.317 -0.857 0.929) 1.825 1.561 ( -0.420 -0.404 -2.447) 2.516 1.608 ( 3.556 -1.201 -2.412) 4.461 1.705 ( -5.597 1.684 0.453) 5.862 1.868 ( -1.202 -0.718 2.182) 2.593 1.989 ( 1.915 -0.423 0.086) 1.963 2.066 ( 1.672 -0.306 1.213) 2.088 2.147 ( -0.499 3.504 -1.913) 4.023 2.165 ( 2.071 -1.020 0.040) 2.309 2.314 ( 2.009 1.548 0.534) 2.592 2.351 ( 0.005 -0.136 0.719) 0.732 2.404 ( -1.291 1.046 0.059) 1.663 2.485 ( 1.448 -1.284 -1.306) 2.335 2.594 ( 7.928 4.526 -1.060) 9.190 2.679 ( -0.119 0.814 -1.526) 1.734 2.794 ( 6.285 1.321 -0.543) 6.445 2.877 ( 6.213 3.728 -0.350) 7.254 2.936 ( 1.662 4.323 0.993) 4.737 2.974 ( 2.513 2.099 -1.163) 3.475 3.052 ( 1.315 -0.883 2.665) 3.100 3.140 ( -3.291 -5.671 0.928) 6.622 3.201 ( 1.645 0.393 2.594) 3.097 3.259 ( 1.374 -0.031 0.785) 1.583 3.320 ( -0.113 0.940 -3.827) 3.942 3.369 ( 0.709 2.281 -0.160) 2.394 3.436 ( -5.129 -0.367 1.536) 5.366 3.540 ( 1.268 -1.089 1.370) 2.161 3.600 ( -3.018 -2.676 0.866) 4.126 3.663 ( -1.362 -1.400 -1.360) 2.380 3.697 ( -4.192 -2.877 0.960) 5.175 3.795 ( 0.799 1.029 -2.381) 2.714 3.836 ( -3.478 0.516 -1.727) 3.917 3.983 ( 1.573 1.668 -0.103) 2.295 4.106 ( -1.144 -1.016 -0.618) 1.650 4.183 ( 1.102 0.011 1.716) 2.039 4.269 ( -0.794 -0.351 1.571) 1.794 4.354 ( -0.580 -0.543 -0.448) 0.912 4.460 ( 3.049 2.934 1.991) 4.676 4.566 ( -0.497 -2.300 -2.193) 3.217 4.623 ( -1.892 -1.764 0.234) 2.598 4.693 ( -1.121 1.322 -2.547) 3.081 4.823 ( 4.054 -0.011 3.614) 5.431 4.897 ( 1.889 0.715 -1.313) 2.409 4.997 ( -3.105 1.368 1.803) 3.843 5.066 ( 1.292 -0.687 -0.081) 1.466 5.181 ( -1.134 -1.545 -2.396) 3.068 5.257 ( -3.486 -0.895 3.159) 4.789 5.317 ( 1.628 -0.165 -3.260) 3.648 5.365 ( -2.058 0.083 -2.044) 2.902 5.420 ( -3.799 -2.392 1.949) 4.894 5.540 ( -0.316 -0.208 -0.575) 0.688 5.597 ( -1.005 -1.457 -0.737) 1.917 5.665 ( -0.411 0.516 0.880) 1.100 5.725 ( 0.131 -0.238 0.462) 0.536 5.827 ( 0.318 0.655 0.274) 0.778 6.008 ( 0.432 0.475 0.171) 0.665 6.086 ( 1.579 1.005 -1.104) 2.173 6.116 ( 1.721 1.360 0.313) 2.216 6.188 ( -2.482 -1.567 2.196) 3.666 6.224 ( -0.638 -0.592 -2.318) 2.475 6.331 ( 0.244 -0.201 2.593) 2.612 6.383 ( -2.196 -1.090 -3.023) 3.892 6.460 ( -1.296 -2.128 0.225) 2.502 6.631 ( -0.213 1.107 0.322) 1.173 6.760 ( -0.244 -1.278 -0.582) 1.426 6.814 ( 0.174 2.448 0.395) 2.486 7.001 ( -0.394 -2.632 1.110) 2.884 7.053 ( 0.865 0.841 -0.430) 1.281 7.129 ( 0.660 1.180 0.268) 1.379 7.367 ( 5.626 0.293 -3.139) 6.449 7.443 ( -2.415 2.502 1.934) 3.979 7.598 ( 0.748 2.024 1.239) 2.488 7.686 ( 0.674 -2.312 2.207) 3.267 7.835 ( 0.906 0.883 0.792) 1.492 7.906 ( 0.667 0.658 -0.065) 0.939 7.954 ( 0.193 0.238 0.449) 0.543 8.351 ( -0.905 -3.510 -4.178) 5.531 8.436 ( 9.373 4.793 -4.567) 11.475 8.625 ( -0.122 2.217 -1.704) 2.799 8.735 ( -0.492 -1.364 2.200) 2.635 8.853 ( -3.759 1.663 1.019) 4.235 9.165 ( 2.816 -0.661 3.947) 4.894 9.321 ( -6.422 -4.279 -1.494) 7.860 9.667 ( -0.687 0.018 -1.137) 1.329 10.175 ( -1.692 1.550 2.596) 3.465 10.316 ( -5.946 -3.855 -2.190) 7.417 10.562 ( 1.787 -1.688 3.811) 4.535 10.693 ( -1.062 -1.578 -1.384) 2.352 10.953 ( -2.492 1.055 -0.262) 2.719 11.120 ( -1.097 -2.007 -1.471) 2.719 11.290 ( -1.201 0.359 0.085) 1.256 11.506 ( 0.255 0.174 0.780) 0.839 11.563 ( -0.184 1.436 0.025) 1.448 11.653 ( -1.049 -2.416 -0.286) 2.649 12.378 ( 1.558 0.772 -0.275) 1.761 13.017 ( 0.877 0.750 0.306) 1.193 13.184 ( 1.470 0.939 -0.268) 1.764 13.251 ( 0.655 0.124 0.131) 0.679 13.549 ( 2.029 1.183 -1.087) 2.588 13.693 ( -0.512 -0.403 1.103) 1.281 14.037 ( 0.016 0.222 0.027) 0.224 14.228 ( 2.025 1.118 -0.220) 2.324 14.452 ( -0.605 -0.391 0.531) 0.895 ======================= Grid point 8 (5/43) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 5.193 11.845 -0.566) 12.946 0.704 ( 9.519 15.336 -1.143) 18.086 1.056 ( 1.787 2.779 0.616) 3.361 1.258 ( 7.598 13.613 2.144) 15.737 1.333 ( 1.177 0.571 0.364) 1.358 1.488 ( 1.530 3.139 -0.945) 3.618 1.608 ( 1.175 1.279 0.373) 1.776 1.630 ( -0.427 -0.702 -0.169) 0.839 1.701 ( 3.678 3.926 -2.661) 6.001 1.838 ( 0.430 0.479 -0.829) 1.049 1.929 ( 0.841 2.306 6.222) 6.689 1.993 ( -3.228 0.767 -2.811) 4.349 2.094 ( 1.643 0.937 -1.175) 2.227 2.154 ( 2.620 2.340 0.344) 3.529 2.206 ( 1.913 3.612 -1.823) 4.475 2.252 ( 3.270 6.035 0.643) 6.894 2.379 ( -1.052 -1.304 1.272) 2.104 2.431 ( 0.070 2.117 -0.244) 2.132 2.499 ( 3.003 -2.137 -0.243) 3.693 2.618 ( 1.084 0.195 -0.099) 1.106 2.686 ( -3.624 4.609 0.371) 5.875 2.760 ( 2.301 -0.033 1.319) 2.653 2.852 ( 1.449 1.787 -1.973) 3.031 2.964 ( 0.834 1.431 -0.839) 1.857 2.998 ( 0.589 -0.296 -1.114) 1.294 3.099 ( -0.830 1.626 1.950) 2.672 3.161 ( 0.770 2.778 0.082) 2.884 3.212 ( 0.994 1.340 0.788) 1.846 3.302 ( 3.487 3.947 -3.690) 6.430 3.370 ( -1.456 2.944 -0.332) 3.301 3.395 ( 5.272 -0.057 4.524) 6.947 3.521 ( -0.648 2.334 -1.907) 3.083 3.635 ( -0.561 -0.148 2.114) 2.192 3.698 ( 1.040 1.174 -1.928) 2.485 3.770 ( -1.019 -2.932 0.111) 3.107 3.859 ( -0.514 -1.021 0.018) 1.143 3.907 ( -0.233 0.742 0.278) 0.826 4.085 ( -2.456 -0.426 2.453) 3.497 4.120 ( -0.456 -5.027 -4.514) 6.771 4.214 ( -1.348 -4.254 2.582) 5.155 4.265 ( -3.124 -1.428 0.240) 3.443 4.380 ( 1.869 -2.149 -0.830) 2.967 4.399 ( 1.053 0.337 1.930) 2.224 4.539 ( -1.617 3.795 -4.135) 5.841 4.624 ( 2.628 1.539 3.799) 4.869 4.758 ( -1.377 -3.283 0.360) 3.578 4.806 ( -1.667 -1.641 -1.176) 2.618 4.839 ( -1.582 -1.199 -0.351) 2.016 5.027 ( -1.144 -2.425 -3.856) 4.696 5.081 ( 0.392 0.657 1.542) 1.722 5.186 ( 0.216 1.148 2.096) 2.399 5.249 ( 1.704 2.506 -0.978) 3.184 5.413 ( -2.285 -5.462 -2.544) 6.444 5.479 ( -3.494 -3.487 3.153) 5.857 5.544 ( -1.559 -2.686 1.359) 3.390 5.596 ( -0.029 -1.487 -1.328) 1.994 5.647 ( -1.288 -3.132 0.785) 3.477 5.684 ( -0.880 -1.247 -0.300) 1.555 5.745 ( -0.815 -1.149 -0.431) 1.473 5.822 ( -0.252 -1.298 -0.525) 1.423 5.978 ( 1.082 0.880 -0.967) 1.697 6.013 ( -0.113 2.084 0.992) 2.310 6.089 ( 0.844 1.050 0.237) 1.368 6.163 ( 0.978 1.507 -1.493) 2.336 6.318 ( -0.888 -1.884 4.893) 5.318 6.363 ( -0.484 -1.220 -2.621) 2.932 6.454 ( -1.117 -1.126 -2.647) 3.086 6.556 ( -2.300 -2.000 0.331) 3.066 6.632 ( -0.544 -2.554 0.611) 2.682 6.778 ( -0.901 -2.124 0.563) 2.375 6.811 ( 1.154 1.635 1.409) 2.447 6.957 ( 0.981 1.276 0.453) 1.673 7.046 ( 0.012 0.058 -2.475) 2.475 7.093 ( -0.437 1.329 -1.212) 1.851 7.256 ( 1.623 2.902 0.811) 3.423 7.364 ( 3.165 2.907 3.476) 5.527 7.566 ( 0.942 -0.216 2.983) 3.136 7.677 ( -0.397 3.281 -1.403) 3.591 7.811 ( 1.271 2.216 -1.566) 2.996 7.845 ( 1.371 1.650 -0.255) 2.160 7.938 ( 0.839 1.946 0.500) 2.177 8.074 ( 3.963 7.009 -1.054) 8.120 8.458 ( -1.203 -1.729 -1.429) 2.545 8.624 ( 1.061 2.885 2.173) 3.764 8.771 ( 0.990 3.806 -1.763) 4.309 8.803 ( 2.131 -0.975 1.502) 2.784 9.238 ( -3.086 -4.737 3.165) 6.479 9.487 ( -4.171 -6.609 -4.481) 9.009 9.737 ( -1.656 -3.831 -1.896) 4.584 10.250 ( 1.359 -0.203 2.925) 3.232 10.467 ( -3.956 -3.701 0.332) 5.428 10.583 ( -1.307 -1.686 -0.539) 2.201 10.798 ( -2.920 -3.216 1.883) 4.734 11.095 ( -1.035 -7.839 -3.264) 8.554 11.187 ( -5.313 -3.108 -3.336) 7.001 11.361 ( -1.411 -6.117 3.287) 7.086 11.493 ( -0.696 -0.712 1.096) 1.480 11.526 ( 0.345 -1.536 0.060) 1.576 11.753 ( -3.749 -4.028 -0.561) 5.531 12.308 ( 3.320 6.333 0.083) 7.151 12.953 ( 2.734 3.373 0.383) 4.359 13.071 ( 3.002 5.874 0.043) 6.597 13.229 ( 0.229 0.718 -0.275) 0.802 13.443 ( 2.269 3.918 0.751) 4.590 13.707 ( -0.435 -0.563 -1.125) 1.331 14.065 ( 2.061 1.572 -0.392) 2.621 14.099 ( 0.930 3.302 0.579) 3.479 14.475 ( -0.659 -1.094 0.179) 1.290 ======================= Grid point 9 (6/43) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 3.704 -2.439 0.258) 4.442 0.994 ( 7.669 10.437 -0.742) 12.973 1.112 ( 3.521 4.779 -1.445) 6.110 1.306 ( -0.545 0.927 -0.519) 1.194 1.459 ( 4.303 0.504 4.621) 6.335 1.500 ( -0.966 0.985 1.679) 2.173 1.549 ( -4.064 -2.848 -0.411) 4.979 1.632 ( -2.274 1.808 -4.333) 5.217 1.797 ( -1.569 -3.470 3.781) 5.366 1.887 ( 0.199 5.784 -0.005) 5.788 1.948 ( 1.506 0.386 -2.099) 2.612 2.057 ( 4.850 4.203 -1.297) 6.548 2.102 ( -0.526 1.568 1.241) 2.067 2.228 ( 1.795 1.942 -1.170) 2.892 2.261 ( 1.853 1.151 -1.058) 2.425 2.345 ( 2.433 3.992 0.898) 4.760 2.434 ( 1.915 2.498 2.527) 4.036 2.468 ( 1.727 4.855 -3.841) 6.427 2.581 ( -2.552 1.501 1.261) 3.218 2.634 ( 7.713 4.416 -1.328) 8.987 2.717 ( 1.846 3.118 -1.535) 3.936 2.807 ( 4.602 2.225 2.539) 5.708 2.928 ( 2.701 2.846 -0.753) 3.995 2.976 ( -0.100 0.202 -0.648) 0.686 3.011 ( 2.221 -0.022 2.060) 3.029 3.114 ( 1.474 -0.092 0.631) 1.606 3.193 ( -0.593 1.886 -1.386) 2.414 3.245 ( 1.007 1.204 1.660) 2.284 3.343 ( -0.608 -0.644 -2.229) 2.398 3.385 ( -0.805 1.651 -0.319) 1.864 3.459 ( 2.872 -2.379 4.558) 5.889 3.532 ( -1.947 0.945 -1.508) 2.638 3.609 ( -0.012 -0.510 -1.431) 1.519 3.686 ( -4.149 -3.301 0.343) 5.313 3.720 ( -0.944 -2.402 -0.938) 2.746 3.806 ( -2.508 -0.584 -0.093) 2.577 3.913 ( -1.450 0.428 0.272) 1.536 4.017 ( -3.843 1.774 -1.807) 4.603 4.051 ( 1.738 -7.535 -2.060) 8.003 4.177 ( -0.342 0.745 1.264) 1.507 4.244 ( 1.321 -2.376 2.148) 3.465 4.364 ( -0.420 -0.948 -0.902) 1.374 4.450 ( 2.181 2.660 4.384) 5.572 4.549 ( -1.135 0.512 -1.330) 1.822 4.642 ( -0.714 -0.114 1.052) 1.277 4.717 ( 0.903 -4.544 3.539) 5.830 4.773 ( -1.702 3.592 -1.228) 4.160 4.841 ( 2.969 -0.913 -3.844) 4.942 5.004 ( 1.512 -0.829 -3.746) 4.124 5.093 ( -1.234 1.627 3.216) 3.809 5.184 ( -1.420 -0.951 -0.756) 1.868 5.288 ( 0.822 -0.371 -0.773) 1.188 5.305 ( -2.951 -4.665 -2.236) 5.956 5.369 ( -2.767 -3.342 0.071) 4.339 5.474 ( -3.371 -2.803 1.558) 4.653 5.559 ( -1.584 0.234 -2.869) 3.286 5.610 ( -0.848 -0.585 0.455) 1.126 5.681 ( -0.226 -0.053 0.944) 0.972 5.729 ( -0.486 0.675 1.578) 1.784 5.811 ( 0.674 -1.530 0.089) 1.674 6.007 ( 0.563 1.011 1.604) 1.978 6.056 ( 2.280 1.711 -0.380) 2.876 6.105 ( 1.295 0.502 0.163) 1.399 6.201 ( 0.368 1.918 -0.914) 2.156 6.255 ( -2.956 -1.973 1.116) 3.725 6.340 ( -1.007 -0.917 -0.343) 1.404 6.417 ( -1.888 -0.625 -1.663) 2.593 6.492 ( -3.493 0.410 -1.099) 3.684 6.605 ( 0.880 -2.894 -0.536) 3.072 6.765 ( 0.580 -0.146 0.373) 0.705 6.856 ( 0.084 3.725 2.587) 4.536 6.969 ( -0.284 -2.450 0.054) 2.467 7.048 ( 0.868 1.890 -2.060) 2.928 7.115 ( 1.439 -0.264 0.624) 1.591 7.288 ( 1.613 -0.334 -3.181) 3.582 7.452 ( 3.360 0.965 4.307) 5.547 7.596 ( 1.254 0.679 6.901) 7.047 7.688 ( -1.227 1.989 0.096) 2.339 7.849 ( 0.156 2.972 -0.467) 3.012 7.892 ( 1.660 0.644 -1.988) 2.668 7.953 ( 0.121 0.084 -0.023) 0.149 8.275 ( 7.433 8.082 -3.839) 11.632 8.412 ( -0.718 -0.559 -3.549) 3.664 8.646 ( -0.738 0.298 -0.924) 1.220 8.739 ( -1.373 0.348 5.107) 5.300 8.920 ( 3.558 2.685 1.301) 4.643 9.128 ( -3.730 -3.837 3.387) 6.332 9.382 ( -4.067 -1.714 -4.237) 6.118 9.656 ( -0.841 -4.975 -5.828) 7.709 10.221 ( -1.297 -2.249 2.402) 3.536 10.379 ( -3.962 -3.459 0.229) 5.265 10.499 ( -2.343 -3.601 4.162) 5.982 10.720 ( -2.357 0.106 -0.047) 2.360 11.006 ( -2.809 -3.628 -1.517) 4.832 11.099 ( -0.803 -2.785 -3.934) 4.887 11.297 ( -0.438 -3.519 0.874) 3.652 11.493 ( 0.393 -0.455 2.355) 2.431 11.531 ( 2.612 -1.918 0.213) 3.247 11.648 ( -3.327 -3.230 -0.498) 4.663 12.408 ( 0.716 5.891 -0.180) 5.937 13.028 ( 1.209 3.387 0.379) 3.616 13.160 ( 2.342 1.750 -0.051) 2.924 13.243 ( 0.453 0.706 -0.343) 0.906 13.519 ( 2.505 1.963 0.778) 3.276 13.692 ( -0.363 -0.918 -1.093) 1.473 14.085 ( -1.914 3.602 0.023) 4.079 14.187 ( 4.295 1.921 0.105) 4.706 14.444 ( -0.718 -2.324 0.649) 2.518 ======================= Grid point 10 (7/43) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 5.609 -8.483 -1.478) 10.277 1.157 ( -1.347 2.201 -1.357) 2.916 1.193 ( -0.143 3.296 -1.524) 3.634 1.319 ( -2.835 3.700 -1.468) 4.887 1.390 ( -3.342 -1.573 -1.018) 3.831 1.516 ( 2.327 0.266 3.593) 4.289 1.562 ( 1.869 0.395 4.286) 4.692 1.596 ( 0.633 0.512 -0.196) 0.837 1.738 ( -3.382 0.019 2.449) 4.175 1.875 ( -2.565 1.830 -3.957) 5.058 2.005 ( 1.328 1.702 0.231) 2.172 2.067 ( -0.279 1.207 0.424) 1.309 2.151 ( 0.188 -1.033 -0.574) 1.197 2.236 ( -2.219 3.312 -0.570) 4.027 2.303 ( 1.999 -1.940 -0.900) 2.927 2.364 ( -1.761 -0.047 -0.500) 1.832 2.439 ( -3.892 4.114 -1.573) 5.878 2.517 ( 0.294 3.891 0.525) 3.937 2.593 ( 0.711 -2.019 3.938) 4.483 2.736 ( -2.159 2.283 0.987) 3.293 2.840 ( 3.714 1.619 -1.846) 4.452 2.877 ( -0.024 -0.650 0.016) 0.651 2.928 ( -3.631 -6.500 2.105) 7.738 3.017 ( 0.923 2.000 -1.616) 2.732 3.079 ( -0.612 1.906 -1.973) 2.811 3.145 ( 3.223 7.407 -1.081) 8.150 3.182 ( 0.480 -2.778 -1.141) 3.042 3.264 ( 0.249 -0.743 2.221) 2.355 3.322 ( -0.854 0.629 -2.276) 2.510 3.391 ( -0.493 -1.126 2.291) 2.600 3.404 ( -1.677 -2.535 4.348) 5.305 3.490 ( 0.645 -1.729 -2.706) 3.275 3.586 ( 2.014 1.747 -2.500) 3.655 3.638 ( 0.529 -0.702 1.223) 1.506 3.683 ( -0.085 0.379 -2.027) 2.064 3.791 ( 0.279 -1.916 1.020) 2.188 3.854 ( -3.284 -0.254 0.529) 3.336 3.989 ( -1.311 -1.299 -0.336) 1.876 4.073 ( 2.786 1.051 -0.506) 3.020 4.188 ( 1.040 -0.401 0.081) 1.118 4.236 ( 0.449 -1.853 -1.222) 2.265 4.359 ( -0.015 -0.520 -0.142) 0.539 4.490 ( -2.128 -1.134 2.884) 3.759 4.534 ( 3.094 1.243 4.177) 5.344 4.628 ( -0.415 0.072 -0.949) 1.038 4.703 ( -1.182 0.831 -0.333) 1.483 4.810 ( 2.336 -0.338 0.824) 2.500 4.875 ( 2.159 -2.207 -2.753) 4.137 5.013 ( -5.014 -0.270 -5.247) 7.263 5.080 ( 1.562 1.553 3.249) 3.925 5.150 ( 2.332 -0.614 -1.252) 2.717 5.240 ( -1.950 -0.959 -0.903) 2.353 5.296 ( 2.774 -1.927 0.234) 3.386 5.342 ( 0.707 -1.458 0.767) 1.793 5.406 ( -1.241 0.245 -1.126) 1.693 5.554 ( -0.395 1.688 -1.077) 2.041 5.608 ( 0.182 1.442 0.489) 1.534 5.667 ( -1.012 0.053 0.487) 1.124 5.734 ( -0.167 0.989 1.366) 1.695 5.807 ( 0.849 -2.490 0.313) 2.649 6.015 ( -0.315 0.611 2.325) 2.424 6.085 ( 0.451 -1.009 2.182) 2.446 6.147 ( -3.072 -0.503 -1.062) 3.289 6.169 ( 1.012 2.472 -1.210) 2.933 6.240 ( -0.108 1.317 -1.575) 2.056 6.340 ( 1.537 -0.368 0.669) 1.716 6.374 ( -1.289 0.222 0.558) 1.422 6.477 ( -0.475 3.686 -2.031) 4.235 6.590 ( 0.877 -3.438 -1.918) 4.033 6.784 ( -0.285 1.890 0.429) 1.958 6.837 ( -3.619 0.297 2.596) 4.464 6.980 ( 3.292 0.150 0.470) 3.328 7.074 ( -0.572 1.540 -2.437) 2.939 7.119 ( -0.305 -1.865 0.943) 2.112 7.315 ( 3.855 -4.558 -4.107) 7.246 7.476 ( -2.252 0.413 4.365) 4.929 7.590 ( -1.100 -0.615 5.493) 5.635 7.708 ( 1.428 1.718 1.452) 2.664 7.864 ( -1.697 1.717 -1.763) 2.989 7.904 ( 0.208 -0.468 -1.362) 1.455 7.952 ( 0.087 -0.475 -1.596) 1.668 8.353 ( -0.041 3.070 -1.768) 3.543 8.525 ( 3.711 3.956 -1.767) 5.705 8.621 ( -2.817 -3.033 3.878) 5.672 8.734 ( -0.378 1.594 4.925) 5.190 8.861 ( -6.654 -1.259 -0.371) 6.782 9.126 ( 6.892 -2.838 2.431) 7.840 9.321 ( -2.438 4.597 -5.643) 7.676 9.633 ( 1.736 -3.618 -4.843) 6.289 10.188 ( -4.916 -1.295 -0.435) 5.102 10.266 ( 1.933 1.284 0.402) 2.356 10.513 ( 5.426 -3.449 2.420) 6.870 10.722 ( -0.477 3.819 2.144) 4.405 10.922 ( -1.732 -3.429 -2.589) 4.633 11.095 ( 2.451 -1.233 -0.948) 2.903 11.265 ( 0.201 -2.415 -0.491) 2.472 11.491 ( 0.273 -0.841 2.048) 2.231 11.551 ( -0.422 -1.811 -0.530) 1.934 11.604 ( 3.023 -1.687 0.376) 3.483 12.447 ( -2.440 4.427 0.050) 5.056 13.054 ( -1.819 2.712 -0.101) 3.268 13.187 ( 0.362 -0.807 0.125) 0.893 13.255 ( 0.140 0.260 -0.362) 0.467 13.555 ( 0.248 -0.471 2.429) 2.487 13.683 ( 0.379 -0.472 -2.679) 2.747 14.083 ( -2.282 3.575 0.004) 4.241 14.244 ( -0.340 0.674 0.328) 0.822 14.419 ( 1.586 -2.642 0.164) 3.086 ======================= Grid point 12 (8/43) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 1.396 -5.734 -2.612) 6.454 0.982 ( -13.179 -0.767 -1.179) 13.254 1.132 ( -7.758 -1.359 -2.285) 8.200 1.297 ( 0.449 1.547 -0.254) 1.630 1.417 ( 1.095 0.064 2.900) 3.101 1.512 ( -0.975 -0.827 1.961) 2.341 1.581 ( 0.892 -0.052 2.733) 2.875 1.652 ( -3.516 2.246 -0.791) 4.247 1.721 ( 3.780 3.234 1.988) 5.358 1.887 ( -0.459 1.467 -5.026) 5.256 1.987 ( -2.076 -2.010 0.788) 2.995 2.055 ( -3.858 -1.402 0.596) 4.148 2.114 ( -2.356 0.614 -0.702) 2.534 2.209 ( -3.975 0.652 0.720) 4.092 2.269 ( -1.683 -1.398 -2.298) 3.172 2.351 ( -3.124 0.436 -0.330) 3.172 2.396 ( -3.257 0.134 -0.186) 3.265 2.497 ( -4.797 -1.809 0.102) 5.127 2.535 ( -4.738 2.468 4.055) 6.707 2.682 ( -3.860 -2.262 0.498) 4.501 2.748 ( -6.507 -0.169 2.809) 7.090 2.780 ( -0.858 -3.774 -0.381) 3.889 2.922 ( -1.618 0.820 -3.009) 3.513 2.954 ( -2.241 0.246 1.063) 2.493 3.035 ( -2.728 -2.850 -6.172) 7.325 3.139 ( -0.394 -3.098 3.187) 4.462 3.228 ( -0.546 1.273 -2.195) 2.596 3.245 ( -2.960 -3.427 1.264) 4.701 3.311 ( 0.700 3.091 -1.571) 3.537 3.383 ( -1.259 2.583 2.277) 3.666 3.426 ( 0.238 -1.166 -0.045) 1.191 3.539 ( 2.454 0.035 -0.542) 2.513 3.622 ( 1.343 -0.504 -1.235) 1.893 3.682 ( 1.798 1.099 -0.640) 2.203 3.743 ( 0.779 -1.557 1.577) 2.349 3.821 ( 1.941 1.815 1.991) 3.320 3.880 ( 9.862 7.126 -1.663) 12.280 3.945 ( -1.172 -1.586 -0.109) 1.975 4.103 ( 0.456 -1.425 0.179) 1.507 4.195 ( -1.229 1.009 0.360) 1.630 4.233 ( 2.658 -3.082 -1.122) 4.222 4.353 ( 0.768 -0.293 -1.266) 1.509 4.436 ( -3.172 0.528 1.340) 3.484 4.592 ( 0.332 -0.469 2.809) 2.867 4.634 ( 0.674 -0.653 2.632) 2.794 4.697 ( 1.074 0.927 0.472) 1.495 4.803 ( 0.109 -0.514 -3.323) 3.364 4.851 ( -2.171 -3.163 0.423) 3.859 4.981 ( 2.189 0.130 -6.992) 7.328 5.096 ( -1.628 1.291 2.369) 3.151 5.197 ( 1.243 -0.004 1.806) 2.192 5.275 ( 1.702 0.454 -1.788) 2.510 5.296 ( 3.215 -0.242 -1.502) 3.557 5.387 ( 5.233 0.327 3.665) 6.397 5.461 ( 4.670 1.884 -0.879) 5.112 5.566 ( -0.143 1.523 -0.111) 1.534 5.624 ( 0.129 -0.645 0.065) 0.662 5.661 ( 0.494 1.190 0.438) 1.362 5.736 ( -0.373 0.409 0.257) 0.610 5.801 ( 1.020 -0.863 -0.294) 1.368 6.004 ( -1.666 0.240 0.846) 1.884 6.058 ( -1.802 -1.154 1.400) 2.558 6.096 ( -0.444 -0.455 -0.051) 0.638 6.206 ( -1.988 0.328 -2.861) 3.499 6.254 ( 2.718 1.477 1.832) 3.595 6.354 ( 0.502 0.279 -0.267) 0.633 6.405 ( 2.003 1.468 0.320) 2.504 6.530 ( 1.872 1.711 -1.271) 2.837 6.584 ( 1.845 -0.757 -0.876) 2.178 6.748 ( -0.728 -1.406 1.184) 1.977 6.832 ( -1.213 3.171 1.422) 3.681 7.011 ( -0.995 -3.009 -1.066) 3.344 7.057 ( -1.202 0.706 -1.019) 1.726 7.095 ( 0.560 -0.592 -0.826) 1.160 7.305 ( -0.591 -3.213 -0.803) 3.364 7.419 ( -2.921 0.133 3.425) 4.503 7.573 ( -1.077 0.479 3.900) 4.075 7.727 ( -0.909 -0.384 -0.728) 1.227 7.840 ( -2.162 1.756 -3.212) 4.252 7.890 ( -1.665 -0.855 -0.248) 1.887 7.951 ( 0.114 0.033 -1.857) 1.861 8.315 ( -14.028 -5.699 3.908) 15.638 8.410 ( 1.930 0.924 1.206) 2.456 8.641 ( 1.166 2.110 2.998) 3.847 8.778 ( 1.333 1.299 3.282) 3.774 8.814 ( -1.190 1.234 -1.714) 2.424 9.166 ( 1.639 -0.705 -0.713) 1.921 9.407 ( 3.437 1.983 -3.508) 5.297 9.641 ( 4.647 -1.405 -3.999) 6.290 10.175 ( 3.833 2.091 0.135) 4.368 10.374 ( 5.450 1.624 0.849) 5.749 10.561 ( 2.759 -2.321 -1.084) 3.765 10.749 ( 0.852 1.036 2.834) 3.136 10.938 ( 4.839 2.444 -1.938) 5.757 11.144 ( 3.843 -1.512 -2.215) 4.686 11.266 ( 2.441 -0.309 1.533) 2.899 11.488 ( 0.308 -0.657 1.699) 1.847 11.521 ( -0.049 -1.591 -0.570) 1.691 11.671 ( 4.797 -0.471 0.011) 4.820 12.411 ( -5.335 2.194 0.321) 5.778 13.021 ( -3.776 0.872 -0.319) 3.888 13.160 ( -2.509 -1.052 0.431) 2.755 13.248 ( -0.860 -0.284 -0.481) 1.026 13.519 ( -2.936 -1.181 2.407) 3.976 13.694 ( 1.000 -0.250 -2.691) 2.882 14.078 ( -2.386 3.504 -0.183) 4.243 14.190 ( -3.626 -2.644 0.594) 4.527 14.445 ( 2.358 -0.581 -0.270) 2.443 ======================= Grid point 17 (9/43) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -3.308 -5.317 -2.843) 6.877 1.168 ( 3.929 6.594 -1.409) 7.804 1.245 ( 0.574 3.853 -3.198) 5.040 1.313 ( 0.531 -0.307 -2.543) 2.616 1.441 ( 5.032 0.528 4.102) 6.514 1.501 ( -3.005 0.178 2.147) 3.698 1.551 ( -2.109 -0.622 3.758) 4.354 1.621 ( -1.403 -2.260 -0.962) 2.829 1.727 ( 0.223 -1.285 2.452) 2.777 1.921 ( 2.065 0.718 -1.152) 2.471 2.027 ( 0.727 3.621 -2.054) 4.226 2.108 ( -0.601 -1.435 -0.146) 1.563 2.117 ( 0.549 1.606 -0.220) 1.711 2.217 ( -0.629 -1.254 0.807) 1.619 2.309 ( 0.758 2.606 -1.784) 3.248 2.371 ( 1.136 -0.915 -2.347) 2.763 2.474 ( -1.862 0.013 1.734) 2.544 2.576 ( 3.398 3.737 2.237) 5.524 2.629 ( 4.204 3.711 0.651) 5.645 2.722 ( -0.490 3.668 -0.260) 3.710 2.786 ( 0.322 0.321 1.485) 1.553 2.888 ( 2.895 4.801 -0.402) 5.621 2.936 ( 2.435 -0.576 1.136) 2.748 3.006 ( -2.019 4.341 -4.011) 6.246 3.078 ( 2.679 0.877 -0.320) 2.837 3.131 ( 0.131 1.618 1.852) 2.463 3.235 ( -1.465 2.454 -5.964) 6.613 3.246 ( 1.437 -1.630 4.974) 5.428 3.306 ( -1.805 0.364 0.495) 1.907 3.384 ( -1.817 -0.775 -0.652) 2.080 3.393 ( 0.670 -4.454 -0.331) 4.516 3.506 ( 1.076 -2.233 -1.578) 2.939 3.606 ( 0.249 -1.043 -0.831) 1.356 3.643 ( -7.040 -0.307 -1.761) 7.264 3.669 ( 0.582 -3.000 4.745) 5.644 3.753 ( -0.866 -5.293 -2.398) 5.875 3.854 ( 1.060 -0.174 0.093) 1.078 3.995 ( 2.854 2.621 1.868) 4.302 4.096 ( -1.720 2.552 -0.893) 3.204 4.165 ( -1.250 -2.162 -1.682) 3.011 4.212 ( 0.283 -1.074 -0.340) 1.162 4.342 ( 0.084 -0.228 0.623) 0.669 4.482 ( 1.082 0.411 2.108) 2.405 4.554 ( -1.880 0.153 3.551) 4.020 4.606 ( -0.484 -3.274 1.714) 3.727 4.735 ( 1.694 4.725 0.913) 5.102 4.798 ( 0.351 -0.326 -4.455) 4.480 4.840 ( -1.315 -0.363 0.249) 1.387 5.024 ( 4.081 2.957 -4.690) 6.884 5.104 ( -1.159 -1.529 4.025) 4.459 5.133 ( -3.863 -3.122 -4.191) 6.499 5.231 ( 1.030 -0.282 -1.675) 1.986 5.275 ( -0.243 -1.336 0.733) 1.543 5.314 ( -2.398 -2.231 0.100) 3.277 5.420 ( -0.082 -1.223 -0.647) 1.386 5.575 ( 0.020 0.381 -1.037) 1.105 5.617 ( -0.448 0.367 -0.051) 0.582 5.680 ( 1.022 0.807 1.395) 1.909 5.748 ( -0.293 0.400 1.942) 2.004 5.766 ( -0.524 -1.925 0.174) 2.002 6.028 ( 0.308 0.840 3.449) 3.563 6.065 ( 0.022 -0.268 2.646) 2.660 6.149 ( 2.563 3.038 -2.182) 4.534 6.219 ( 0.149 -0.353 -1.298) 1.353 6.252 ( 0.139 1.471 -2.049) 2.526 6.301 ( -2.728 -3.016 0.249) 4.074 6.391 ( 0.071 -0.990 2.333) 2.536 6.523 ( -0.452 1.338 -3.364) 3.649 6.558 ( -0.100 -1.632 -3.197) 3.590 6.794 ( 2.004 3.479 1.826) 4.411 6.881 ( 2.374 -1.313 2.619) 3.771 6.948 ( -3.823 -0.860 2.291) 4.539 7.086 ( 0.090 1.057 -2.226) 2.466 7.111 ( 1.651 1.255 -2.489) 3.240 7.245 ( -1.802 -2.784 -2.959) 4.445 7.479 ( 1.243 1.365 4.775) 5.120 7.605 ( 1.223 0.429 6.733) 6.857 7.703 ( -1.612 -0.665 3.249) 3.687 7.888 ( 1.467 0.885 -2.326) 2.889 7.906 ( -0.370 0.617 -0.896) 1.149 7.944 ( -0.140 -0.523 -3.198) 3.243 8.408 ( 1.549 2.533 -5.024) 5.836 8.485 ( 0.820 5.978 0.143) 6.036 8.623 ( -0.323 -1.369 1.639) 2.160 8.768 ( 0.853 3.363 9.279) 9.907 8.899 ( 6.511 -3.263 1.639) 7.465 9.040 ( -8.370 -4.566 1.169) 9.606 9.414 ( 0.358 1.875 -3.601) 4.076 9.556 ( -0.939 -2.639 -11.533) 11.868 10.203 ( 3.821 2.352 0.886) 4.574 10.311 ( -1.710 -3.697 1.778) 4.445 10.417 ( -5.457 -4.159 2.654) 7.357 10.770 ( 0.330 3.499 2.573) 4.356 10.900 ( 0.579 -4.274 -2.887) 5.190 11.053 ( -2.554 -2.335 -4.049) 5.326 11.242 ( -0.059 -0.978 1.342) 1.662 11.502 ( 0.700 0.806 2.102) 2.357 11.517 ( 0.637 0.717 -0.275) 0.998 11.581 ( -2.472 -3.180 0.544) 4.064 12.499 ( 1.353 2.425 -0.033) 2.777 13.099 ( 1.948 3.095 -0.251) 3.665 13.165 ( -0.606 -1.022 0.425) 1.262 13.257 ( 0.154 0.474 -0.671) 0.836 13.547 ( 0.425 0.712 3.392) 3.492 13.677 ( -0.306 -0.455 -3.624) 3.665 14.134 ( 0.662 0.959 -0.151) 1.175 14.256 ( 2.591 4.532 0.478) 5.242 14.376 ( -2.351 -4.002 0.305) 4.651 ======================= Grid point 55 (10/43) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 -0.000 16.664) 16.664 0.341 ( 0.000 0.000 16.763) 16.763 0.726 ( -0.000 0.000 32.949) 32.949 1.083 ( 0.000 0.000 -1.343) 1.343 1.166 ( 0.000 -0.000 -9.324) 9.324 1.332 ( 0.000 -0.000 -0.738) 0.738 1.568 ( 0.000 0.000 -6.994) 6.994 1.661 ( 0.000 0.000 -4.557) 4.557 1.716 ( 0.000 0.000 -1.787) 1.787 1.724 ( -0.000 0.000 -1.914) 1.914 1.899 ( 0.000 0.000 -3.927) 3.927 1.942 ( 0.000 0.000 0.470) 0.470 2.064 ( 0.000 0.000 3.571) 3.571 2.071 ( -0.000 0.000 1.749) 1.749 2.151 ( 0.000 0.000 0.680) 0.680 2.223 ( 0.000 0.000 1.121) 1.121 2.386 ( 0.000 0.000 -4.239) 4.239 2.503 ( 0.000 0.000 -2.893) 2.893 2.589 ( 0.000 0.000 1.246) 1.246 2.608 ( 0.000 0.000 5.651) 5.651 2.682 ( 0.000 -0.000 3.704) 3.704 2.742 ( 0.000 0.000 -5.217) 5.217 2.839 ( 0.000 0.000 0.420) 0.420 2.943 ( 0.000 0.000 1.951) 1.951 3.048 ( 0.000 0.000 0.374) 0.374 3.055 ( 0.000 0.000 -1.466) 1.466 3.056 ( 0.000 0.000 0.189) 0.189 3.169 ( 0.000 0.000 -1.775) 1.775 3.228 ( 0.000 0.000 -2.854) 2.854 3.308 ( 0.000 0.000 3.681) 3.681 3.434 ( 0.000 0.000 -4.739) 4.739 3.515 ( 0.000 0.000 3.351) 3.351 3.574 ( -0.000 0.000 -0.158) 0.158 3.664 ( 0.000 0.000 -8.420) 8.420 3.795 ( 0.000 0.000 8.609) 8.609 3.916 ( 0.000 0.000 -9.531) 9.531 3.952 ( -0.000 -0.000 5.227) 5.227 3.986 ( 0.000 0.000 0.082) 0.082 4.109 ( 0.000 0.000 -4.358) 4.358 4.221 ( 0.000 0.000 5.473) 5.473 4.317 ( 0.000 0.000 -3.549) 3.549 4.379 ( 0.000 -0.000 0.610) 0.610 4.536 ( 0.000 0.000 6.817) 6.817 4.557 ( 0.000 0.000 5.952) 5.952 4.636 ( -0.000 0.000 7.056) 7.056 4.821 ( 0.000 0.000 0.028) 0.028 4.833 ( 0.000 -0.000 -1.102) 1.102 4.951 ( 0.000 0.000 -2.213) 2.213 5.043 ( 0.000 0.000 1.380) 1.380 5.087 ( 0.000 0.000 -3.277) 3.277 5.211 ( 0.000 0.000 4.949) 4.949 5.256 ( 0.000 -0.000 4.610) 4.610 5.414 ( 0.000 0.000 -7.954) 7.954 5.451 ( 0.000 0.000 -9.017) 9.017 5.568 ( 0.000 0.000 0.162) 0.162 5.585 ( 0.000 0.000 -7.375) 7.375 5.634 ( 0.000 0.000 2.749) 2.749 5.733 ( 0.000 0.000 -1.274) 1.274 5.734 ( 0.000 0.000 -3.981) 3.981 5.767 ( 0.000 0.000 0.050) 0.050 6.028 ( -0.000 0.000 3.703) 3.703 6.059 ( 0.000 0.000 3.562) 3.562 6.067 ( 0.000 0.000 4.182) 4.182 6.192 ( 0.000 0.000 -4.466) 4.466 6.392 ( 0.000 0.000 0.760) 0.760 6.424 ( 0.000 0.000 -0.304) 0.304 6.537 ( 0.000 0.000 0.652) 0.652 6.542 ( 0.000 0.000 -0.616) 0.616 6.583 ( -0.000 -0.000 -1.563) 1.563 6.869 ( 0.000 0.000 0.950) 0.950 6.895 ( 0.000 0.000 2.056) 2.056 6.914 ( 0.000 0.000 -1.455) 1.455 7.012 ( 0.000 0.000 -2.313) 2.313 7.139 ( 0.000 0.000 -0.608) 0.608 7.161 ( 0.000 0.000 2.526) 2.526 7.279 ( -0.000 0.000 2.767) 2.767 7.552 ( 0.000 0.000 -3.627) 3.627 7.572 ( 0.000 0.000 -0.145) 0.145 7.704 ( -0.000 0.000 4.047) 4.047 7.722 ( 0.000 -0.000 -4.222) 4.222 7.878 ( 0.000 0.000 2.700) 2.700 7.924 ( 0.000 0.000 7.628) 7.628 8.430 ( -0.000 0.000 -5.354) 5.354 8.521 ( 0.000 0.000 -1.058) 1.058 8.698 ( -0.000 -0.000 -5.081) 5.081 9.009 ( 0.000 -0.000 6.226) 6.226 9.327 ( -0.000 0.000 -4.908) 4.908 9.509 ( 0.000 0.000 -13.251) 13.251 10.037 ( 0.000 0.000 12.283) 12.283 10.559 ( 0.000 0.000 0.770) 0.770 10.685 ( -0.000 0.000 6.510) 6.510 10.700 ( -0.000 0.000 10.168) 10.168 11.104 ( 0.000 0.000 -5.855) 5.855 11.288 ( 0.000 -0.000 -0.242) 0.242 11.290 ( 0.000 0.000 -0.670) 0.670 11.495 ( 0.000 0.000 -2.193) 2.193 11.572 ( 0.000 0.000 1.469) 1.469 11.579 ( 0.000 0.000 -0.342) 0.342 11.854 ( 0.000 0.000 -13.353) 13.353 12.330 ( 0.000 0.000 9.964) 9.964 12.764 ( 0.000 0.000 -4.901) 4.901 12.900 ( 0.000 0.000 2.183) 2.183 13.329 ( 0.000 0.000 0.157) 0.157 13.339 ( 0.000 0.000 0.942) 0.942 13.416 ( 0.000 0.000 -0.828) 0.828 13.978 ( -0.000 0.000 -2.891) 2.891 14.037 ( 0.000 0.000 1.420) 1.420 14.080 ( 0.000 0.000 1.431) 1.431 ======================= Grid point 56 (11/43) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 12.760 6.092 11.119) 17.988 0.575 ( 13.814 6.554 12.141) 19.524 0.920 ( 10.520 9.003 11.659) 18.102 1.152 ( 6.550 5.690 4.608) 9.824 1.218 ( 3.502 0.439 -6.161) 7.100 1.414 ( 8.196 3.600 -0.057) 8.951 1.532 ( -2.616 -1.573 -2.785) 4.132 1.631 ( -2.036 -1.587 -4.098) 4.843 1.699 ( -0.461 -1.250 -2.132) 2.514 1.753 ( 3.342 2.084 -2.464) 4.646 1.894 ( -2.200 1.850 -3.667) 4.659 1.979 ( 2.684 1.225 -2.129) 3.638 2.062 ( 3.325 -1.756 1.644) 4.104 2.121 ( -0.162 4.609 1.132) 4.749 2.170 ( 1.413 -0.748 2.295) 2.796 2.225 ( 2.360 0.076 3.462) 4.191 2.401 ( 0.797 -0.367 -1.207) 1.492 2.473 ( -5.825 -2.558 1.620) 6.565 2.542 ( 0.619 2.265 -2.160) 3.191 2.592 ( -2.591 -1.886 1.230) 3.433 2.633 ( -0.248 -2.271 0.108) 2.287 2.775 ( 0.635 3.933 2.133) 4.519 2.837 ( 2.137 -2.484 -0.916) 3.402 2.976 ( 3.136 1.222 0.151) 3.369 3.003 ( -0.978 -1.774 1.148) 2.328 3.060 ( -0.077 0.878 -0.368) 0.955 3.116 ( 4.665 1.150 -3.937) 6.212 3.190 ( 0.394 1.589 2.209) 2.749 3.233 ( 0.814 2.436 -0.850) 2.706 3.321 ( 0.239 1.008 2.829) 3.013 3.446 ( 0.461 -0.147 -1.736) 1.802 3.495 ( 0.254 -0.850 1.577) 1.810 3.561 ( 1.292 0.716 1.651) 2.216 3.688 ( 1.556 1.744 -7.750) 8.095 3.829 ( 2.178 -0.095 8.015) 8.306 3.871 ( -2.453 -2.486 1.479) 3.793 3.916 ( -1.897 1.400 -2.460) 3.407 4.006 ( 2.516 0.410 -1.698) 3.063 4.202 ( -1.438 6.301 -4.134) 7.672 4.235 ( 0.178 -4.646 1.632) 4.928 4.311 ( -1.545 -0.981 -1.950) 2.675 4.359 ( 0.198 -1.150 -0.674) 1.348 4.489 ( 0.281 -1.473 7.125) 7.281 4.556 ( -1.039 -1.432 4.709) 5.030 4.662 ( 0.421 2.636 4.859) 5.544 4.786 ( -3.692 -1.377 -2.021) 4.429 4.821 ( -0.424 -0.348 0.234) 0.596 4.902 ( -1.213 -1.736 2.570) 3.331 5.044 ( 0.434 -1.765 -1.547) 2.387 5.081 ( -0.450 0.237 -1.477) 1.562 5.194 ( -1.473 0.076 2.081) 2.551 5.246 ( -0.020 -0.824 4.384) 4.461 5.399 ( -2.445 -1.606 -7.855) 8.382 5.455 ( -0.836 0.499 -7.714) 7.775 5.550 ( -1.476 -0.889 -1.016) 2.000 5.581 ( -0.192 -0.638 -5.510) 5.550 5.631 ( -1.690 0.255 0.285) 1.733 5.708 ( -1.900 -0.364 -0.770) 2.083 5.729 ( -0.182 -1.741 -1.921) 2.599 5.783 ( 1.089 1.064 -2.263) 2.728 6.011 ( -0.044 -0.529 3.702) 3.740 6.052 ( -0.402 0.136 4.032) 4.055 6.093 ( 1.112 1.008 1.834) 2.370 6.190 ( 0.026 -0.610 -2.392) 2.469 6.287 ( -3.486 -0.325 2.920) 4.559 6.406 ( -2.362 -3.853 -1.936) 4.917 6.515 ( -2.477 -0.901 -0.514) 2.686 6.554 ( 1.191 -0.879 -0.599) 1.597 6.628 ( 0.598 2.750 -0.634) 2.885 6.805 ( -3.037 -0.511 1.339) 3.358 6.837 ( -1.693 -2.437 1.371) 3.269 6.968 ( -0.378 3.034 -1.260) 3.306 7.043 ( 1.950 -2.484 -0.869) 3.275 7.087 ( 2.404 -1.001 2.650) 3.716 7.205 ( 1.666 1.675 0.368) 2.391 7.326 ( 0.561 6.079 2.970) 6.789 7.555 ( -0.763 0.867 -0.689) 1.345 7.642 ( 4.989 1.486 -2.247) 5.670 7.743 ( 4.019 -2.702 -4.517) 6.623 7.780 ( 1.873 4.041 -0.690) 4.508 7.911 ( 2.587 0.958 0.284) 2.773 7.951 ( 2.227 1.469 5.293) 5.927 8.412 ( 0.296 0.534 -7.104) 7.130 8.627 ( 0.824 0.080 2.099) 2.256 8.710 ( 5.992 1.351 -0.370) 6.154 8.953 ( -2.938 -0.873 9.909) 10.373 9.244 ( -5.943 -1.116 -4.753) 7.692 9.591 ( 2.780 0.153 -9.129) 9.544 9.891 ( -11.594 -7.282 11.289) 17.745 10.303 ( -8.809 -4.550 4.537) 10.904 10.575 ( -5.551 -3.216 4.568) 7.876 10.717 ( -0.261 0.973 8.086) 8.148 10.906 ( -7.146 -2.622 4.035) 8.615 11.185 ( -6.004 -8.892 -1.436) 10.825 11.267 ( -2.133 -2.483 -0.198) 3.280 11.414 ( -7.297 0.323 -3.725) 8.199 11.521 ( -2.115 0.117 0.178) 2.126 11.581 ( 0.379 -0.925 0.574) 1.153 11.780 ( -3.709 -3.462 -5.202) 7.267 12.326 ( 2.482 1.214 11.258) 11.592 12.859 ( 4.250 4.214 -4.416) 7.438 12.976 ( 5.818 2.786 1.720) 6.676 13.242 ( -0.737 -0.827 1.726) 2.051 13.359 ( 2.388 2.280 -0.237) 3.310 13.668 ( 5.234 1.451 -4.992) 7.377 14.025 ( 0.701 0.767 -0.822) 1.326 14.067 ( 2.829 1.639 0.620) 3.327 14.277 ( 9.627 5.815 -11.592) 16.151 ======================= Grid point 57 (12/43) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 13.098 0.997 6.804) 14.794 0.849 ( 8.485 6.855 10.115) 14.876 1.056 ( 3.639 2.114 -1.375) 4.428 1.249 ( 1.081 1.435 -4.950) 5.266 1.382 ( 2.603 7.387 -0.331) 7.839 1.482 ( 0.219 -0.797 0.865) 1.196 1.555 ( -3.288 -0.965 -2.688) 4.355 1.590 ( -0.433 -0.816 -0.661) 1.136 1.770 ( 6.318 3.974 2.928) 8.018 1.865 ( 6.160 0.532 -0.098) 6.184 1.892 ( 3.537 2.679 -2.368) 5.030 2.037 ( 1.669 1.637 -3.446) 4.164 2.102 ( 2.885 -0.296 1.503) 3.266 2.166 ( 1.179 0.894 2.691) 3.071 2.226 ( 4.236 2.073 -0.516) 4.744 2.262 ( 2.502 -0.569 1.175) 2.823 2.371 ( -0.705 0.981 -0.224) 1.229 2.440 ( -0.209 1.767 1.931) 2.626 2.518 ( -1.547 2.872 0.551) 3.309 2.618 ( 4.903 -0.861 -0.175) 4.981 2.648 ( 1.112 -0.510 -1.436) 1.887 2.803 ( 0.224 3.927 -0.349) 3.948 2.864 ( 2.350 -1.089 -1.485) 2.986 2.959 ( -1.022 -0.272 -1.307) 1.681 3.057 ( 1.943 -1.499 -0.241) 2.466 3.097 ( 5.410 -0.265 1.250) 5.559 3.192 ( 0.294 0.671 -3.809) 3.879 3.216 ( 3.448 -1.512 -2.773) 4.676 3.298 ( 1.089 6.128 -0.219) 6.228 3.352 ( 1.028 3.537 4.223) 5.604 3.439 ( 0.254 -0.095 3.450) 3.461 3.544 ( 2.658 1.770 -0.143) 3.196 3.587 ( 1.282 0.925 -3.941) 4.246 3.730 ( 0.162 -0.027 0.717) 0.736 3.790 ( -2.855 -3.232 4.284) 6.079 3.870 ( -0.276 -0.864 1.385) 1.656 3.901 ( 0.433 0.863 -0.909) 1.326 4.036 ( -3.285 -3.083 2.722) 5.264 4.102 ( -2.174 -2.378 0.869) 3.337 4.182 ( -2.998 1.691 -1.296) 3.678 4.314 ( 0.904 0.605 -2.337) 2.578 4.364 ( 0.004 -0.200 0.807) 0.832 4.496 ( -2.218 2.387 8.872) 9.452 4.527 ( 1.785 -3.229 -0.363) 3.707 4.673 ( -1.299 1.570 -0.183) 2.046 4.714 ( -3.987 0.286 0.166) 4.001 4.794 ( -0.801 -1.855 -1.058) 2.281 4.892 ( 1.551 -1.236 4.215) 4.658 5.002 ( -1.170 -3.181 -2.416) 4.163 5.084 ( 0.903 -0.689 -2.829) 3.049 5.159 ( -2.993 -0.971 -2.220) 3.851 5.241 ( 0.782 -0.413 -1.422) 1.675 5.339 ( -0.954 -1.428 -1.583) 2.336 5.414 ( -3.671 -1.000 -3.949) 5.484 5.496 ( -2.841 -2.477 -1.375) 4.013 5.543 ( -2.373 -1.353 -1.741) 3.239 5.598 ( -2.417 0.634 -0.415) 2.533 5.692 ( 0.371 0.006 0.299) 0.477 5.712 ( -0.143 -0.189 -0.975) 1.004 5.805 ( 0.589 0.965 -2.072) 2.361 6.014 ( -0.567 0.960 2.532) 2.766 6.056 ( 0.393 0.608 2.850) 2.940 6.116 ( 1.440 0.215 0.078) 1.458 6.190 ( -0.230 -0.941 -1.973) 2.198 6.251 ( -1.041 1.028 1.674) 2.223 6.336 ( -1.597 -2.422 -2.431) 3.785 6.440 ( -4.005 -1.180 -0.240) 4.182 6.520 ( -1.252 -4.730 -1.067) 5.007 6.654 ( -0.181 2.269 3.027) 3.787 6.780 ( -0.583 0.551 -1.054) 1.325 6.800 ( -0.709 -0.374 1.418) 1.629 6.989 ( 0.653 1.053 -1.960) 2.319 7.027 ( -0.116 -2.743 -1.176) 2.987 7.145 ( 1.988 1.057 3.259) 3.962 7.254 ( 2.896 0.453 0.770) 3.031 7.416 ( 1.309 6.356 -0.012) 6.490 7.577 ( 0.039 4.200 0.459) 4.225 7.746 ( 4.693 0.013 0.429) 4.712 7.784 ( 2.810 0.486 -2.408) 3.733 7.843 ( 2.670 1.084 -0.376) 2.906 7.946 ( 0.732 1.247 -0.307) 1.479 8.043 ( 6.425 1.684 -2.559) 7.117 8.430 ( -0.186 -0.724 -1.381) 1.570 8.588 ( -0.544 -1.186 1.224) 1.789 8.814 ( 0.467 0.896 3.451) 3.595 8.930 ( -1.556 3.608 8.867) 9.699 9.196 ( 1.184 1.476 -0.497) 1.956 9.496 ( -5.123 -7.203 0.541) 8.856 9.706 ( -3.324 -4.775 1.648) 6.047 10.221 ( -2.804 -0.006 -8.187) 8.653 10.428 ( -6.384 -4.371 2.508) 8.133 10.666 ( -7.745 1.980 2.838) 8.483 10.775 ( -3.058 -6.088 4.347) 8.082 11.009 ( -2.728 -4.285 -1.395) 5.268 11.164 ( -4.908 -4.838 -1.110) 6.981 11.313 ( -3.312 0.676 -1.459) 3.681 11.507 ( -1.779 2.611 -0.871) 3.277 11.579 ( -0.042 0.008 1.493) 1.494 11.693 ( -1.799 -3.822 -2.102) 4.719 12.400 ( 3.247 1.797 8.618) 9.384 12.950 ( 2.279 2.126 -3.173) 4.448 13.113 ( 5.031 2.951 0.923) 5.905 13.245 ( 1.033 -0.062 1.129) 1.531 13.441 ( 3.220 2.970 -1.206) 4.544 13.715 ( 1.276 -1.019 -0.979) 1.904 14.037 ( -0.020 0.719 0.130) 0.731 14.151 ( 3.924 2.050 0.500) 4.456 14.404 ( 2.120 1.486 -6.559) 7.051 ======================= Grid point 58 (13/43) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.629 -2.904 4.409) 5.317 1.067 ( 8.754 3.124 1.308) 9.387 1.223 ( 4.094 1.011 3.746) 5.641 1.246 ( 1.989 -0.481 -0.375) 2.080 1.367 ( -4.688 -2.265 -3.615) 6.338 1.462 ( -1.917 4.314 -3.981) 6.175 1.549 ( -0.637 0.900 -1.077) 1.541 1.611 ( 3.711 3.066 1.159) 4.951 1.746 ( -3.800 0.574 3.580) 5.252 1.893 ( -1.432 -4.038 0.449) 4.308 1.983 ( 1.190 0.025 -0.716) 1.389 2.100 ( 2.744 0.689 -0.788) 2.937 2.139 ( -1.253 1.405 1.884) 2.664 2.175 ( 1.872 0.074 1.302) 2.282 2.299 ( 1.718 -0.314 -2.122) 2.749 2.351 ( 1.168 -0.348 1.076) 1.626 2.387 ( -0.373 -0.992 -2.576) 2.785 2.485 ( 4.949 3.742 0.692) 6.243 2.567 ( 1.114 4.134 -0.362) 4.297 2.658 ( 2.332 0.972 -0.555) 2.587 2.749 ( 5.338 2.313 -3.132) 6.608 2.870 ( 0.399 0.820 -2.686) 2.837 2.902 ( 4.944 4.240 -1.559) 6.697 2.967 ( 1.440 -0.807 -4.149) 4.466 3.053 ( 0.433 -1.911 3.032) 3.610 3.150 ( -0.383 -1.624 2.036) 2.632 3.202 ( -0.227 -2.853 -5.339) 6.058 3.243 ( 1.847 0.717 0.930) 2.189 3.333 ( 0.563 1.634 0.571) 1.820 3.394 ( 1.770 1.245 1.428) 2.593 3.498 ( -0.830 4.137 7.050) 8.216 3.551 ( -2.648 -0.888 -0.919) 2.940 3.598 ( -6.471 -3.522 3.979) 8.373 3.676 ( 1.320 0.085 -3.091) 3.362 3.738 ( -0.008 -1.974 2.588) 3.255 3.793 ( -1.174 -1.811 -0.414) 2.197 3.889 ( -1.942 -0.474 7.636) 7.893 3.965 ( 1.951 1.866 0.519) 2.749 4.126 ( 1.204 -0.940 1.851) 2.400 4.200 ( 2.117 1.512 -3.415) 4.293 4.292 ( -2.856 -3.909 1.740) 5.144 4.341 ( -1.201 0.542 1.048) 1.683 4.481 ( -1.414 2.918 0.325) 3.259 4.543 ( -1.238 1.567 0.326) 2.024 4.627 ( -2.378 -1.404 0.660) 2.839 4.686 ( 1.282 1.360 0.643) 1.977 4.793 ( -0.216 -1.218 -7.159) 7.265 4.882 ( -0.566 -1.912 0.255) 2.010 4.975 ( 1.020 -0.592 1.519) 1.923 5.075 ( 0.505 -1.718 -3.745) 4.151 5.149 ( 2.973 -0.211 -1.340) 3.268 5.251 ( -0.465 0.013 -3.754) 3.783 5.302 ( -5.422 0.322 0.457) 5.451 5.355 ( 3.423 -3.368 -0.074) 4.802 5.418 ( -2.555 -0.967 -0.319) 2.750 5.512 ( -1.034 0.726 -0.823) 1.508 5.564 ( -0.928 -0.316 -1.050) 1.436 5.693 ( 0.160 -0.535 0.436) 0.708 5.715 ( -0.942 1.093 0.704) 1.606 5.828 ( 0.464 0.845 -1.621) 1.886 6.007 ( -1.582 2.024 0.611) 2.641 6.069 ( -0.171 1.456 0.044) 1.466 6.145 ( 0.889 0.244 1.580) 1.829 6.188 ( 1.512 -0.967 0.320) 1.823 6.242 ( 0.020 -1.174 0.977) 1.528 6.290 ( -2.132 -1.013 -4.125) 4.753 6.386 ( -0.665 0.832 1.352) 1.722 6.456 ( -0.255 -3.683 -0.379) 3.711 6.665 ( 0.169 -0.795 3.013) 3.121 6.770 ( -0.217 -0.182 -0.079) 0.294 6.815 ( -0.805 4.205 -0.173) 4.285 6.958 ( -1.514 -3.267 -3.436) 4.977 7.031 ( 1.596 -0.536 -0.987) 1.951 7.168 ( -0.377 0.994 1.943) 2.215 7.320 ( 4.626 -1.554 -1.441) 5.089 7.472 ( -1.405 4.856 0.099) 5.056 7.609 ( -1.764 4.355 0.901) 4.784 7.757 ( -2.363 -1.774 3.477) 4.563 7.832 ( 0.868 -0.437 -0.737) 1.220 7.892 ( 2.075 -0.449 -0.947) 2.325 7.969 ( 0.525 -0.151 1.682) 1.769 8.225 ( 8.181 3.315 -8.782) 12.451 8.428 ( 5.284 0.721 3.180) 6.209 8.606 ( 1.198 2.889 0.347) 3.146 8.771 ( -4.415 -0.113 1.323) 4.610 8.936 ( -3.004 2.841 7.247) 8.343 9.241 ( -1.585 1.640 2.582) 3.445 9.354 ( -1.115 -7.536 4.535) 8.866 9.651 ( 2.974 -3.686 0.181) 4.740 10.150 ( -4.292 -2.110 -9.218) 10.385 10.291 ( -2.476 -1.551 2.789) 4.039 10.549 ( -5.473 0.128 -2.367) 5.965 10.693 ( -1.085 -2.103 0.211) 2.375 10.978 ( -0.708 -1.080 2.761) 3.048 11.069 ( -0.910 0.202 -3.700) 3.816 11.288 ( 0.129 -0.995 -0.184) 1.020 11.500 ( -1.783 1.873 -1.325) 2.906 11.582 ( 0.063 0.038 1.287) 1.289 11.643 ( -0.356 -1.741 -0.492) 1.844 12.459 ( 1.545 1.008 7.709) 7.927 12.987 ( 0.495 0.397 -3.307) 3.368 13.194 ( 1.764 1.229 1.018) 2.379 13.262 ( 0.678 -0.239 1.026) 1.253 13.517 ( 1.694 2.794 -1.954) 3.807 13.708 ( 0.050 -2.261 0.278) 2.279 14.041 ( -0.138 0.380 0.225) 0.462 14.226 ( 2.003 1.286 0.265) 2.395 14.421 ( -0.404 -0.062 -3.418) 3.442 ======================= Grid point 59 (14/43) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -1.530 -1.220 4.630) 5.026 1.067 ( -7.660 -7.343 2.350) 10.868 1.156 ( -5.562 -3.605 -2.287) 7.011 1.249 ( 3.764 0.564 1.261) 4.010 1.405 ( 2.160 1.168 -1.698) 2.986 1.488 ( -2.409 4.959 -1.730) 5.779 1.561 ( 0.780 2.964 -1.510) 3.417 1.692 ( 1.682 -0.906 2.406) 3.072 1.726 ( 0.850 0.389 3.192) 3.326 1.821 ( -0.628 -3.376 -1.680) 3.823 1.975 ( -1.719 0.306 -1.747) 2.470 2.081 ( -2.985 -0.060 1.511) 3.346 2.141 ( 0.466 -0.005 -0.676) 0.821 2.210 ( 1.749 -1.534 1.988) 3.060 2.308 ( -2.896 -2.356 -1.014) 3.868 2.320 ( 0.161 -0.161 0.255) 0.342 2.399 ( 3.652 -1.610 -0.788) 4.068 2.521 ( -4.628 1.687 1.396) 5.119 2.590 ( -3.227 0.330 -0.588) 3.296 2.686 ( 1.297 0.663 -1.491) 2.085 2.777 ( -5.380 -2.256 -1.583) 6.045 2.831 ( -2.721 -2.882 -4.553) 6.037 2.901 ( -4.447 -1.766 -6.236) 7.860 2.980 ( -1.356 -2.318 1.520) 3.086 3.020 ( -5.180 -5.160 1.715) 7.510 3.126 ( 3.465 2.035 0.894) 4.116 3.156 ( -0.933 0.800 0.986) 1.576 3.274 ( -2.444 -0.199 -0.947) 2.628 3.348 ( -0.253 1.197 -1.940) 2.293 3.401 ( -3.933 -0.803 1.530) 4.296 3.444 ( 3.951 0.192 2.841) 4.870 3.538 ( 0.929 0.030 -0.254) 0.963 3.570 ( 0.009 1.994 4.010) 4.478 3.671 ( 4.181 -0.992 -0.401) 4.316 3.772 ( 2.299 0.346 0.616) 2.405 3.845 ( 1.971 1.774 0.348) 2.674 3.881 ( 1.129 -1.019 6.550) 6.725 4.027 ( 1.436 0.382 5.999) 6.180 4.119 ( 0.371 1.352 -1.490) 2.046 4.207 ( -1.332 -2.545 2.792) 4.006 4.231 ( 0.846 -0.559 -0.485) 1.124 4.347 ( 0.159 1.231 0.033) 1.242 4.428 ( -4.088 0.260 -2.307) 4.701 4.563 ( 0.084 3.325 -2.565) 4.200 4.632 ( 1.587 0.302 1.393) 2.133 4.679 ( -4.383 1.345 -6.148) 7.669 4.766 ( 1.790 0.154 1.103) 2.108 4.917 ( 2.413 -1.261 1.036) 2.914 4.961 ( 1.543 -3.872 1.236) 4.348 5.114 ( 2.574 1.246 -0.439) 2.893 5.172 ( -2.489 -1.411 -2.792) 3.997 5.209 ( 2.049 1.278 -0.255) 2.428 5.310 ( 2.083 3.703 -6.450) 7.724 5.374 ( 0.794 -2.700 -0.249) 2.826 5.427 ( 3.452 0.917 2.174) 4.181 5.509 ( -0.107 1.134 -2.701) 2.932 5.578 ( 1.892 0.912 0.131) 2.104 5.687 ( -0.643 0.304 1.068) 1.283 5.704 ( -0.599 0.500 0.408) 0.881 5.823 ( -1.365 -0.303 -1.160) 1.817 5.999 ( -0.888 1.089 0.131) 1.411 6.097 ( 0.755 1.873 0.399) 2.058 6.135 ( -2.303 -2.246 1.151) 3.416 6.162 ( -0.040 -0.920 -0.465) 1.032 6.232 ( -0.914 -0.158 -1.784) 2.011 6.313 ( 4.699 0.192 0.852) 4.780 6.412 ( 0.632 1.773 0.387) 1.922 6.461 ( 2.774 1.323 0.258) 3.084 6.647 ( 0.356 -2.273 1.796) 2.919 6.771 ( -0.677 0.312 -1.525) 1.697 6.822 ( -1.624 2.135 2.014) 3.354 6.932 ( 0.703 -0.291 -3.839) 3.914 7.043 ( 0.578 -1.229 -0.696) 1.527 7.153 ( -0.700 -1.571 1.252) 2.128 7.367 ( 1.627 -1.612 -2.747) 3.577 7.471 ( -3.124 3.219 2.617) 5.193 7.564 ( -6.997 0.496 0.043) 7.014 7.682 ( -1.823 -0.584 1.280) 2.302 7.807 ( -1.457 -1.992 -1.958) 3.151 7.898 ( 0.018 -1.906 0.004) 1.907 7.950 ( -0.701 -1.629 -0.276) 1.795 8.380 ( 3.756 6.322 -3.598) 8.186 8.532 ( -0.074 -3.821 4.651) 6.020 8.671 ( 0.555 1.998 2.565) 3.299 8.698 ( -2.784 0.928 -1.706) 3.394 8.901 ( 2.505 0.492 7.140) 7.582 9.144 ( -5.310 -0.128 2.174) 5.739 9.390 ( 5.490 0.983 4.569) 7.209 9.674 ( 2.816 -4.216 -0.851) 5.141 10.098 ( 3.407 -1.912 -6.477) 7.564 10.340 ( 3.573 3.933 0.718) 5.362 10.474 ( -3.470 2.173 -1.907) 4.516 10.704 ( 2.647 2.198 -0.829) 3.539 10.961 ( 1.343 -0.996 0.018) 1.672 11.124 ( 3.625 3.232 -1.001) 4.959 11.290 ( 1.745 -1.782 0.255) 2.507 11.484 ( -1.360 0.889 -1.249) 2.050 11.573 ( -0.299 -0.962 0.737) 1.248 11.652 ( 1.032 1.736 -0.306) 2.043 12.468 ( -1.014 -0.225 8.030) 8.097 12.978 ( -1.161 -0.969 -3.527) 3.837 13.199 ( -1.607 -0.853 0.864) 2.014 13.259 ( -0.388 -0.500 1.069) 1.242 13.547 ( -1.447 2.092 -1.517) 2.961 13.678 ( 0.053 -3.186 -0.096) 3.188 14.040 ( -0.126 -0.159 0.160) 0.259 14.232 ( -1.866 -0.605 0.445) 2.011 14.405 ( -0.812 -0.300 -3.720) 3.819 ======================= Grid point 60 (15/43) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -8.439 -2.651 9.245) 12.795 0.805 ( -10.783 -10.047 4.979) 15.556 1.059 ( -1.729 -1.878 -1.583) 3.003 1.273 ( -3.825 1.197 -0.055) 4.008 1.428 ( -2.785 -0.108 -3.291) 4.313 1.469 ( -0.307 1.567 0.522) 1.680 1.598 ( -0.844 0.294 -1.031) 1.365 1.642 ( -1.646 -5.915 1.927) 6.435 1.700 ( -0.572 -4.971 -1.342) 5.180 1.810 ( -1.713 0.128 -1.964) 2.609 1.901 ( -8.772 -0.344 -3.117) 9.316 2.049 ( 0.141 -1.455 0.680) 1.612 2.120 ( -4.695 -0.305 3.356) 5.779 2.163 ( -0.356 -2.408 2.011) 3.158 2.210 ( -3.412 -3.175 -1.509) 4.899 2.322 ( -0.460 -0.321 2.117) 2.190 2.394 ( -0.205 1.582 0.607) 1.707 2.475 ( 0.830 -2.194 -0.135) 2.350 2.532 ( -2.424 -2.317 3.646) 4.954 2.606 ( -5.228 -0.849 -0.951) 5.381 2.696 ( -6.274 0.599 -3.314) 7.121 2.749 ( 1.619 0.024 0.451) 1.681 2.831 ( -1.314 -2.627 -2.054) 3.584 2.920 ( -0.116 -2.277 -2.967) 3.742 2.983 ( 0.721 -0.420 -0.524) 0.985 3.123 ( -1.252 1.075 1.496) 2.227 3.161 ( -1.288 -0.748 -0.558) 1.590 3.261 ( -1.811 1.614 -0.411) 2.461 3.300 ( -3.180 -4.391 -1.314) 5.578 3.364 ( -1.378 1.341 -0.932) 2.137 3.448 ( -1.654 -1.309 3.115) 3.762 3.530 ( -0.010 -2.334 1.051) 2.560 3.591 ( 0.308 0.340 -1.319) 1.396 3.724 ( -1.713 0.006 -3.320) 3.735 3.795 ( 2.483 0.123 3.097) 3.972 3.895 ( 0.763 -0.084 8.119) 8.155 3.918 ( 1.871 1.237 -4.004) 4.589 4.019 ( 0.099 0.099 4.046) 4.049 4.105 ( -2.479 -0.882 -2.896) 3.913 4.246 ( 1.921 3.514 2.894) 4.941 4.270 ( 4.407 0.165 3.498) 5.629 4.365 ( 3.016 -0.186 -2.450) 3.891 4.405 ( 0.453 0.260 0.245) 0.577 4.578 ( -1.671 3.666 -2.549) 4.767 4.616 ( -1.603 0.113 2.507) 2.978 4.702 ( 2.995 1.363 -1.051) 3.454 4.800 ( 1.359 1.091 2.601) 3.131 4.884 ( -1.597 -1.908 0.169) 2.494 5.003 ( 4.552 -2.854 0.930) 5.453 5.106 ( -0.832 0.955 0.626) 1.413 5.200 ( 0.197 1.058 -0.535) 1.202 5.277 ( 4.078 1.297 -2.977) 5.213 5.353 ( 0.029 -1.195 1.796) 2.158 5.396 ( 2.357 2.666 -9.577) 10.217 5.494 ( 1.839 2.964 -0.393) 3.511 5.541 ( 2.987 -0.525 -1.118) 3.232 5.627 ( 1.134 2.418 -1.681) 3.156 5.688 ( 0.643 -0.124 -2.249) 2.343 5.709 ( 0.855 0.279 1.964) 2.160 5.792 ( -1.081 -0.449 -2.102) 2.406 6.001 ( 0.264 -0.172 2.539) 2.559 6.074 ( -1.390 -0.791 2.846) 3.265 6.100 ( -1.804 -0.306 0.697) 1.958 6.174 ( 1.422 0.782 -2.506) 2.985 6.239 ( 0.792 0.688 -0.743) 1.286 6.384 ( 2.822 0.083 -1.915) 3.411 6.452 ( 2.465 1.276 4.675) 5.437 6.537 ( 2.146 2.078 -1.900) 3.540 6.649 ( 0.223 0.676 1.233) 1.424 6.753 ( 0.634 -0.518 -2.578) 2.704 6.827 ( 0.012 1.169 2.582) 2.834 6.940 ( -0.453 0.235 -2.461) 2.513 7.038 ( 0.847 -0.842 1.246) 1.726 7.123 ( -0.045 -3.237 0.335) 3.255 7.292 ( -6.406 -1.757 1.477) 6.805 7.433 ( -4.258 1.370 1.404) 4.688 7.507 ( -0.486 2.878 -3.183) 4.318 7.664 ( -0.101 -0.989 0.931) 1.362 7.752 ( -2.218 -2.290 -3.081) 4.433 7.872 ( -0.769 -1.464 -0.471) 1.719 7.921 ( -1.137 -1.046 -0.688) 1.691 8.237 ( -13.099 -6.430 3.169) 14.933 8.557 ( 1.659 -2.637 -1.422) 3.425 8.601 ( -3.239 0.432 -1.150) 3.464 8.763 ( 3.417 2.445 3.782) 5.653 8.925 ( -3.940 -1.540 8.979) 9.925 9.184 ( 7.113 8.164 1.572) 10.942 9.446 ( 2.198 -3.375 -2.552) 4.768 9.754 ( 8.084 0.687 2.718) 8.556 10.152 ( 1.322 1.474 -6.908) 7.187 10.473 ( 6.367 5.961 4.476) 9.804 10.509 ( 3.570 2.821 0.953) 4.649 10.824 ( 5.887 5.806 -0.001) 8.268 11.009 ( 4.857 -1.297 -0.652) 5.069 11.244 ( 6.346 2.356 0.356) 6.778 11.314 ( 1.572 1.054 -0.718) 2.024 11.482 ( 0.671 0.730 -0.461) 1.093 11.560 ( -0.433 -0.168 0.654) 0.802 11.703 ( 2.350 2.288 -2.040) 3.862 12.421 ( -3.201 -1.328 9.425) 10.042 12.925 ( -3.056 -2.034 -3.794) 5.279 13.119 ( -5.238 -2.708 0.707) 5.939 13.244 ( -0.568 -0.603 1.006) 1.303 13.502 ( -4.426 -0.165 0.878) 4.516 13.655 ( 0.525 -2.516 -2.922) 3.892 14.034 ( -0.151 -0.565 -0.061) 0.588 14.158 ( -4.403 -1.809 0.694) 4.810 14.379 ( -2.060 -0.957 -6.765) 7.136 ======================= Grid point 61 (16/43) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -11.846 -6.905 9.847) 16.881 0.547 ( -8.680 -6.776 14.729) 18.390 0.940 ( -12.899 -5.330 9.576) 16.926 1.141 ( -6.601 -2.230 5.090) 8.629 1.266 ( -8.059 -5.940 -6.334) 11.847 1.395 ( -4.788 -3.987 1.434) 6.394 1.547 ( 1.074 0.928 -3.731) 3.992 1.627 ( 2.273 0.810 -3.326) 4.109 1.693 ( 0.983 -0.911 -2.414) 2.760 1.747 ( -1.136 -0.604 -2.537) 2.845 1.868 ( 0.280 3.225 -3.461) 4.738 1.996 ( -3.138 -1.867 0.858) 3.750 2.070 ( -2.231 -3.376 -0.651) 4.098 2.121 ( -1.039 2.327 -1.072) 2.765 2.178 ( -0.487 -1.165 2.776) 3.050 2.237 ( -4.393 -3.933 5.170) 7.842 2.404 ( -0.919 -0.891 -1.849) 2.249 2.477 ( 4.558 3.129 2.751) 6.175 2.524 ( -0.727 0.130 -1.495) 1.668 2.617 ( 3.044 0.757 0.552) 3.185 2.672 ( 2.012 0.052 -2.957) 3.576 2.725 ( -3.914 1.755 2.682) 5.059 2.818 ( 2.808 -2.295 1.526) 3.934 2.920 ( 1.113 -0.025 -1.277) 1.694 3.002 ( 0.973 0.730 -0.081) 1.219 3.084 ( -2.767 -0.612 -0.419) 2.865 3.145 ( -0.860 -2.416 0.403) 2.596 3.178 ( -4.190 -1.587 -0.614) 4.522 3.238 ( -2.093 1.207 0.737) 2.526 3.322 ( -1.910 -0.733 0.531) 2.113 3.440 ( 0.615 -0.049 -0.502) 0.796 3.508 ( -0.411 -0.988 1.483) 1.829 3.565 ( -1.299 -1.056 1.942) 2.564 3.690 ( -1.689 -0.052 -8.093) 8.267 3.825 ( -0.209 -1.295 6.320) 6.455 3.884 ( 2.147 -0.296 3.560) 4.168 3.940 ( -2.469 3.129 -4.532) 6.035 4.001 ( 0.007 -3.357 -0.404) 3.381 4.104 ( 0.643 3.039 -1.321) 3.375 4.271 ( -0.634 -0.128 -2.418) 2.503 4.339 ( 0.351 1.448 2.276) 2.721 4.400 ( -0.558 -2.594 -3.044) 4.038 4.446 ( 4.883 -0.297 5.231) 7.162 4.583 ( -0.282 0.599 5.120) 5.163 4.618 ( 0.595 2.281 4.431) 5.019 4.789 ( 3.182 2.227 -1.842) 4.298 4.835 ( 0.173 0.077 2.490) 2.498 4.868 ( 3.293 1.454 0.723) 3.672 5.035 ( 1.189 -1.024 -0.576) 1.671 5.101 ( -0.984 -0.451 -1.553) 1.893 5.204 ( -0.073 0.889 2.982) 3.113 5.270 ( -1.389 -1.664 4.803) 5.269 5.402 ( 2.587 1.118 -6.986) 7.533 5.446 ( 0.593 1.473 -9.371) 9.505 5.549 ( 1.489 1.191 -2.637) 3.254 5.578 ( 1.125 -0.005 -2.093) 2.376 5.651 ( -0.712 0.890 -2.026) 2.325 5.705 ( 1.137 0.552 -2.203) 2.540 5.739 ( 1.899 -0.235 -0.464) 1.969 5.770 ( -1.275 -0.203 -2.663) 2.959 6.008 ( 0.990 -0.003 3.955) 4.077 6.063 ( -0.209 0.720 3.740) 3.814 6.070 ( -0.664 -0.481 2.435) 2.569 6.199 ( 0.207 -0.284 -2.517) 2.541 6.275 ( 2.685 2.640 0.957) 3.885 6.437 ( 3.438 -0.770 -0.329) 3.538 6.500 ( 1.216 1.287 2.700) 3.229 6.558 ( -0.366 -0.600 -2.911) 2.995 6.636 ( -2.546 0.487 -1.459) 2.975 6.800 ( 2.391 2.242 0.882) 3.394 6.857 ( 2.927 0.218 1.800) 3.443 6.934 ( -1.133 2.034 -1.377) 2.705 7.043 ( 0.183 -2.236 0.579) 2.317 7.095 ( 1.397 -2.626 1.403) 3.289 7.191 ( -3.356 0.096 0.513) 3.396 7.352 ( -6.251 1.588 2.336) 6.859 7.546 ( 1.088 2.050 -1.222) 2.623 7.640 ( -2.249 -2.759 -1.265) 3.778 7.691 ( -0.235 -2.503 -2.993) 3.908 7.824 ( -4.090 -2.063 -3.104) 5.533 7.891 ( -0.827 -0.929 0.989) 1.589 7.988 ( -6.829 -3.824 6.014) 9.871 8.457 ( -4.082 -1.828 -7.500) 8.732 8.619 ( -2.018 -0.935 2.466) 3.321 8.707 ( -2.536 -4.642 -2.230) 5.740 8.937 ( 3.615 3.031 9.030) 10.188 9.328 ( -1.320 3.402 -3.661) 5.169 9.507 ( 5.115 -0.350 -8.931) 10.298 9.926 ( 8.968 4.499 11.629) 15.359 10.268 ( 11.731 7.343 6.188) 15.160 10.596 ( 3.919 3.368 5.725) 7.713 10.635 ( 4.316 2.273 5.804) 7.582 10.972 ( 2.215 4.627 4.903) 7.096 11.137 ( 11.383 1.112 -4.012) 12.120 11.307 ( 0.892 -1.371 -0.418) 1.688 11.422 ( 3.862 6.678 -1.669) 7.893 11.526 ( 2.926 0.326 0.161) 2.948 11.558 ( 0.624 0.174 0.489) 0.812 11.784 ( 4.301 2.089 -5.422) 7.229 12.342 ( -3.160 -1.772 11.790) 12.334 12.837 ( -4.444 -1.495 -4.615) 6.579 12.979 ( -5.798 -3.487 1.405) 6.910 13.237 ( 0.667 0.132 1.242) 1.416 13.408 ( -4.707 -1.402 1.719) 5.203 13.625 ( -2.164 -3.270 -6.717) 7.777 14.022 ( -0.615 -0.720 -1.049) 1.413 14.069 ( -3.277 -1.162 0.737) 3.554 14.269 ( -8.894 -4.929 -11.068) 15.030 ======================= Grid point 63 (17/43) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 5.115 7.313 9.850) 13.292 0.757 ( 10.269 11.290 7.169) 16.861 1.038 ( 0.356 0.707 -1.935) 2.091 1.296 ( 0.634 5.183 -1.041) 5.324 1.403 ( 4.671 12.423 3.847) 13.818 1.450 ( 1.750 -1.029 1.560) 2.560 1.561 ( 3.315 4.521 -5.022) 7.527 1.594 ( -2.067 -0.618 -2.510) 3.310 1.701 ( 3.242 2.438 2.068) 4.553 1.804 ( 3.889 3.959 -2.249) 5.988 1.909 ( -0.439 0.916 -4.415) 4.531 2.026 ( 1.173 1.278 2.011) 2.656 2.091 ( -1.066 4.704 -2.395) 5.385 2.148 ( 0.627 -0.036 2.852) 2.921 2.196 ( 3.225 1.415 0.676) 3.586 2.284 ( -0.721 4.330 3.033) 5.336 2.385 ( -1.905 -0.405 -1.180) 2.277 2.459 ( 1.322 2.765 2.800) 4.151 2.531 ( 2.304 -0.822 2.943) 3.827 2.610 ( 0.709 1.959 -1.381) 2.499 2.649 ( -4.338 3.206 -2.824) 6.088 2.777 ( 4.256 -1.546 -2.311) 5.084 2.821 ( 1.403 0.535 2.117) 2.596 2.945 ( 4.363 -1.550 -1.289) 4.806 2.990 ( -0.069 -1.193 -1.229) 1.714 3.090 ( -2.602 3.376 -1.326) 4.464 3.165 ( 1.580 2.050 -2.998) 3.961 3.203 ( -0.711 0.965 0.584) 1.334 3.313 ( 3.442 2.169 1.346) 4.285 3.370 ( 0.077 2.428 2.644) 3.591 3.431 ( 0.417 0.691 -0.097) 0.813 3.525 ( 2.215 2.630 -0.204) 3.444 3.599 ( 0.805 1.846 1.464) 2.490 3.720 ( 0.774 0.586 -6.001) 6.079 3.789 ( -1.859 -2.146 4.859) 5.628 3.856 ( -0.577 0.205 2.757) 2.824 3.956 ( -2.864 0.437 -1.338) 3.191 4.008 ( 2.653 0.295 -0.138) 2.673 4.126 ( -0.928 -3.618 1.888) 4.185 4.256 ( -3.511 -1.943 0.062) 4.013 4.303 ( -0.279 -0.491 1.068) 1.208 4.338 ( -0.344 -2.626 -1.379) 2.986 4.437 ( 3.416 -1.151 1.128) 3.777 4.571 ( -2.429 2.755 7.013) 7.916 4.671 ( 2.580 -0.993 -0.272) 2.778 4.733 ( 0.250 -4.397 -0.633) 4.449 4.818 ( -1.274 0.325 3.765) 3.988 4.840 ( -1.425 -1.779 -0.047) 2.280 4.981 ( -1.385 -4.060 -0.945) 4.392 5.098 ( -1.174 0.809 -1.361) 1.971 5.199 ( -1.614 -0.458 -2.314) 2.858 5.250 ( -2.509 0.425 -0.878) 2.692 5.347 ( -1.360 -2.853 -1.304) 3.419 5.439 ( -0.650 -2.515 -7.229) 7.682 5.509 ( -2.308 -2.345 -2.723) 4.271 5.559 ( -0.211 -1.420 -1.310) 1.944 5.645 ( -1.501 -0.639 0.207) 1.644 5.693 ( -0.281 -0.617 -1.046) 1.247 5.708 ( 0.379 0.428 -0.158) 0.593 5.794 ( 1.048 0.321 -1.796) 2.104 6.005 ( 0.982 -0.244 3.479) 3.623 6.059 ( -0.305 0.895 3.060) 3.203 6.107 ( 1.206 0.758 1.279) 1.915 6.169 ( -0.789 -1.066 -0.794) 1.546 6.272 ( 0.551 -1.470 -1.792) 2.382 6.374 ( -2.462 -0.015 -2.621) 3.596 6.464 ( -1.647 -3.774 2.785) 4.971 6.524 ( -2.685 -0.528 -1.777) 3.263 6.665 ( -0.219 -0.684 2.692) 2.786 6.777 ( 0.275 -2.562 -2.639) 3.688 6.816 ( -0.405 1.339 0.701) 1.565 6.980 ( 1.865 -1.370 0.522) 2.372 7.021 ( -1.464 1.573 -1.337) 2.531 7.084 ( 2.388 -0.671 2.577) 3.577 7.261 ( 0.088 3.468 -0.242) 3.478 7.449 ( 2.352 4.269 4.002) 6.306 7.574 ( 3.091 0.948 -1.788) 3.694 7.669 ( 2.858 1.383 -1.237) 3.407 7.741 ( 3.133 2.284 -3.362) 5.132 7.842 ( -0.580 1.711 -0.174) 1.815 7.918 ( 1.420 0.130 -0.413) 1.484 8.081 ( -1.356 11.199 1.584) 11.391 8.477 ( -2.875 3.286 -3.229) 5.430 8.594 ( -1.397 -0.652 -0.128) 1.547 8.800 ( 3.792 3.915 3.546) 6.502 8.938 ( 3.045 1.510 9.959) 10.523 9.254 ( -5.959 -0.675 -2.291) 6.420 9.436 ( 0.078 -11.423 -0.092) 11.424 9.747 ( -6.303 -6.674 3.506) 9.827 10.200 ( 0.969 -4.374 -7.529) 8.761 10.497 ( -4.662 -3.536 2.982) 6.568 10.640 ( 4.111 -6.989 7.767) 11.228 10.891 ( -7.650 -3.487 4.212) 9.404 10.990 ( -1.173 -5.567 -5.969) 8.246 11.185 ( -5.799 -4.352 1.978) 7.515 11.361 ( -3.098 -5.800 -2.766) 7.134 11.504 ( 2.290 -2.196 -0.614) 3.232 11.543 ( -0.481 0.029 1.468) 1.545 11.715 ( -3.259 -2.981 -2.901) 5.284 12.415 ( 1.808 5.630 9.470) 11.165 12.921 ( 3.576 2.725 -3.661) 5.798 13.083 ( 2.895 5.866 0.939) 6.609 13.237 ( 0.219 0.560 1.081) 1.237 13.454 ( -0.296 5.382 0.324) 5.400 13.664 ( 2.607 -0.961 -2.822) 3.960 14.065 ( 2.666 1.424 -0.334) 3.041 14.106 ( 0.248 3.538 0.697) 3.615 14.376 ( 2.572 2.596 -7.857) 8.665 ======================= Grid point 64 (18/43) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.545 -6.621 5.490) 8.970 1.017 ( 5.612 8.742 2.455) 10.675 1.099 ( 6.982 3.661 0.289) 7.889 1.291 ( -2.400 0.751 -0.060) 2.516 1.457 ( -1.782 0.253 -2.211) 2.851 1.515 ( 1.444 3.388 -0.917) 3.795 1.548 ( -1.752 1.344 -1.926) 2.930 1.612 ( -1.968 1.930 2.226) 3.543 1.847 ( 0.676 0.789 0.808) 1.316 1.880 ( -0.128 0.774 -1.551) 1.738 1.923 ( 4.492 1.771 1.475) 5.048 2.081 ( 2.215 0.820 1.611) 2.859 2.096 ( -0.741 2.991 -1.397) 3.384 2.217 ( 4.674 1.093 0.961) 4.895 2.253 ( 1.618 0.631 -1.542) 2.323 2.327 ( 0.344 5.154 -0.473) 5.187 2.406 ( 0.064 3.198 -1.307) 3.456 2.490 ( 0.190 2.990 2.606) 3.971 2.591 ( 0.396 2.466 -0.557) 2.559 2.621 ( 2.835 1.492 -0.291) 3.217 2.685 ( 2.975 4.985 -1.505) 5.997 2.838 ( 2.428 0.613 -4.015) 4.732 2.878 ( 3.897 3.791 1.657) 5.683 2.954 ( -0.041 -2.297 -3.240) 3.972 3.037 ( 3.100 1.185 1.505) 3.644 3.095 ( 0.466 1.217 -1.812) 2.232 3.190 ( -0.516 -0.946 -2.641) 2.852 3.212 ( 1.862 0.680 -1.491) 2.481 3.362 ( -0.830 0.670 1.171) 1.584 3.380 ( 1.615 1.047 2.520) 3.171 3.469 ( 2.408 -1.697 2.636) 3.953 3.593 ( -0.354 0.818 1.343) 1.612 3.634 ( 1.465 2.945 -1.813) 3.756 3.699 ( -2.942 -3.357 0.818) 4.538 3.710 ( -1.632 -1.437 7.247) 7.566 3.837 ( -3.804 -2.040 -2.227) 4.857 3.927 ( 0.555 0.492 1.848) 1.992 4.000 ( -5.051 1.757 1.976) 5.701 4.061 ( 1.634 -3.449 2.517) 4.572 4.190 ( -0.259 -0.627 -0.121) 0.689 4.287 ( -0.994 -4.489 0.339) 4.611 4.345 ( 1.623 0.365 -0.294) 1.689 4.489 ( 2.700 0.263 -1.250) 2.987 4.574 ( -1.545 4.024 4.951) 6.564 4.654 ( -1.209 -2.338 2.017) 3.316 4.704 ( -2.060 -1.965 -3.413) 4.444 4.785 ( -0.813 0.404 -1.163) 1.475 4.822 ( 2.344 -2.178 3.179) 4.510 4.951 ( 1.358 -2.336 -1.672) 3.177 5.080 ( -2.324 -0.829 -4.029) 4.725 5.128 ( -1.888 -1.149 -4.086) 4.646 5.225 ( 0.707 -1.806 -4.845) 5.219 5.319 ( -0.408 -1.168 2.174) 2.501 5.367 ( -3.095 -4.246 -2.918) 6.010 5.441 ( -2.658 -0.317 -1.122) 2.902 5.541 ( -0.767 0.339 0.232) 0.870 5.606 ( -2.170 0.273 0.071) 2.188 5.689 ( 0.080 0.447 0.070) 0.460 5.745 ( 0.295 2.271 0.816) 2.431 5.814 ( 1.229 -0.410 -0.637) 1.444 6.033 ( 1.270 0.817 1.940) 2.458 6.081 ( 0.923 1.945 2.529) 3.321 6.105 ( 0.011 -0.533 -0.464) 0.707 6.173 ( 1.169 -0.405 -2.323) 2.632 6.252 ( -1.354 -0.993 -0.380) 1.722 6.335 ( -3.316 1.008 -1.910) 3.958 6.393 ( -0.425 -3.481 -0.501) 3.542 6.470 ( -3.374 0.843 0.100) 3.479 6.631 ( 0.216 -3.800 3.367) 5.081 6.778 ( 0.268 0.797 0.068) 0.843 6.860 ( 1.632 3.954 -2.678) 5.046 6.968 ( -2.366 -1.287 1.247) 2.968 7.005 ( -0.145 -0.264 -2.959) 2.974 7.148 ( 4.560 -1.339 2.634) 5.434 7.252 ( -1.064 -0.700 -0.576) 1.398 7.532 ( 1.238 4.082 3.059) 5.249 7.649 ( 1.472 3.110 -1.175) 3.636 7.746 ( 2.623 0.904 2.498) 3.734 7.816 ( 2.176 1.773 -0.928) 2.956 7.856 ( 1.252 0.219 -0.609) 1.409 7.936 ( 1.776 -1.567 -1.023) 2.580 8.185 ( 1.832 10.910 -5.835) 12.507 8.411 ( -3.116 -1.858 2.146) 4.215 8.618 ( 1.064 3.219 -0.050) 3.391 8.822 ( -1.443 -0.005 3.561) 3.842 9.044 ( -0.627 6.339 8.993) 11.021 9.216 ( 2.992 -2.462 5.596) 6.807 9.307 ( -2.706 -5.679 -3.001) 6.970 9.576 ( -2.582 -8.713 -1.581) 9.224 10.170 ( 0.432 -3.231 -9.571) 10.110 10.377 ( -7.395 -0.698 2.705) 7.905 10.591 ( -1.434 -7.070 4.651) 8.583 10.733 ( -5.447 0.807 -0.453) 5.525 10.958 ( 0.843 -1.900 -2.007) 2.890 11.074 ( -1.572 -3.964 1.438) 4.500 11.265 ( -1.217 -4.904 -3.566) 6.185 11.525 ( 2.023 -2.254 0.057) 3.029 11.538 ( 0.073 -0.183 0.185) 0.270 11.633 ( -2.222 -2.157 -0.451) 3.130 12.493 ( 0.240 5.685 7.974) 9.796 12.993 ( 1.245 2.342 -3.815) 4.647 13.172 ( 2.254 2.259 1.048) 3.359 13.252 ( 0.554 0.771 1.302) 1.611 13.513 ( 1.499 3.559 -1.415) 4.113 13.678 ( 0.787 -2.189 -0.135) 2.330 14.093 ( -2.039 3.911 0.517) 4.441 14.181 ( 4.277 1.381 -0.292) 4.504 14.407 ( 0.598 -1.314 -3.953) 4.208 ======================= Grid point 65 (19/43) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 4.812 -9.403 3.876) 11.252 1.136 ( -0.340 2.856 -2.034) 3.523 1.196 ( -1.411 -0.154 1.242) 1.886 1.275 ( -2.099 -0.741 -0.152) 2.231 1.394 ( -2.230 4.869 1.805) 5.651 1.531 ( 0.150 0.938 -2.205) 2.401 1.605 ( 1.411 0.115 1.373) 1.971 1.625 ( 2.699 5.040 -0.096) 5.718 1.789 ( -4.702 -2.412 0.955) 5.370 1.846 ( -3.780 3.054 3.165) 5.799 1.998 ( 0.770 1.128 -1.110) 1.760 2.089 ( 0.664 -0.493 1.257) 1.505 2.135 ( 0.796 -0.080 -0.757) 1.101 2.226 ( -1.713 1.861 -0.666) 2.616 2.298 ( 2.079 -1.145 -0.168) 2.379 2.324 ( -0.517 -2.520 -2.282) 3.439 2.400 ( -5.242 4.561 -1.546) 7.118 2.547 ( 2.855 1.458 1.382) 3.491 2.631 ( 0.156 1.497 -0.113) 1.510 2.710 ( 1.618 2.359 -4.793) 5.581 2.787 ( 0.568 3.000 -0.828) 3.164 2.835 ( -1.170 -3.443 -5.587) 6.667 2.921 ( -1.962 -2.851 -2.098) 4.047 3.004 ( 0.040 2.904 0.301) 2.919 3.073 ( -3.801 -2.489 1.739) 4.865 3.086 ( 3.083 5.044 -1.058) 6.006 3.172 ( 0.683 -0.477 -0.173) 0.851 3.275 ( 4.448 1.201 -1.663) 4.899 3.367 ( -2.556 -0.779 0.731) 2.770 3.397 ( -0.764 -2.914 2.203) 3.732 3.445 ( -2.180 -3.881 2.137) 4.938 3.502 ( 2.149 -2.510 1.542) 3.646 3.591 ( -0.926 2.355 6.102) 6.606 3.686 ( -3.243 1.191 2.514) 4.272 3.721 ( -0.064 -0.373 1.792) 1.831 3.800 ( 2.920 1.649 -0.970) 3.491 3.909 ( -2.057 -0.107 4.746) 5.174 3.995 ( 2.265 1.681 3.286) 4.331 4.086 ( 2.221 -1.227 -0.743) 2.644 4.196 ( 0.795 -2.379 -1.695) 3.027 4.225 ( -0.935 -1.242 2.712) 3.126 4.355 ( -0.235 -0.229 -0.044) 0.332 4.511 ( -4.006 -0.161 -0.769) 4.083 4.569 ( 1.598 0.238 -1.227) 2.029 4.614 ( 0.790 0.979 -0.161) 1.268 4.706 ( 1.722 -0.766 1.027) 2.147 4.782 ( -1.452 2.368 -5.399) 6.072 4.847 ( 0.662 -1.601 2.592) 3.118 4.924 ( -0.288 -2.941 -1.052) 3.137 5.051 ( 2.664 -1.338 -4.476) 5.378 5.149 ( 3.159 0.380 -1.158) 3.386 5.221 ( -3.000 -2.570 -3.711) 5.420 5.267 ( 2.485 -2.081 -3.512) 4.779 5.328 ( 1.652 -1.819 0.734) 2.565 5.430 ( -0.688 3.016 1.391) 3.391 5.533 ( -0.819 0.741 0.668) 1.291 5.588 ( -0.849 1.833 -1.209) 2.354 5.699 ( -0.139 1.167 1.897) 2.232 5.746 ( -2.036 1.691 0.586) 2.711 5.821 ( 0.710 -1.674 -0.062) 1.819 6.036 ( -1.948 1.157 0.703) 2.372 6.098 ( 0.222 0.914 -0.525) 1.077 6.136 ( 1.579 -0.275 0.153) 1.610 6.182 ( -3.130 -0.279 0.744) 3.230 6.209 ( 1.713 -0.910 -0.799) 2.098 6.298 ( -0.651 1.302 -2.769) 3.128 6.393 ( 1.537 -1.692 -1.305) 2.632 6.458 ( 0.501 4.417 1.180) 4.599 6.597 ( 0.586 -4.642 3.024) 5.571 6.793 ( -0.716 2.209 -0.296) 2.341 6.889 ( -3.623 -0.937 1.321) 3.968 6.935 ( 1.028 4.280 -2.456) 5.040 7.013 ( 1.370 -0.859 -3.680) 4.020 7.153 ( -1.789 -2.750 1.641) 3.668 7.269 ( 5.004 -3.157 -0.480) 5.936 7.562 ( -2.232 2.976 3.611) 5.184 7.673 ( -2.628 2.198 -0.574) 3.474 7.734 ( -2.998 0.977 1.964) 3.715 7.825 ( -1.600 -0.026 -0.159) 1.608 7.880 ( 0.686 -0.237 -0.344) 0.803 7.933 ( 0.147 -2.849 -0.367) 2.876 8.332 ( 4.429 4.132 -1.126) 6.161 8.446 ( 6.137 0.511 -5.469) 8.236 8.670 ( 1.481 1.210 1.965) 2.742 8.786 ( -3.800 2.825 0.765) 4.797 8.970 ( -8.478 -0.149 8.350) 11.900 9.208 ( 1.333 -1.363 1.212) 2.260 9.284 ( 1.811 -0.528 7.600) 7.831 9.554 ( 5.689 -6.342 -3.544) 9.228 10.111 ( -6.048 0.663 -7.116) 9.362 10.307 ( 2.474 2.483 3.163) 4.721 10.519 ( -0.134 -2.908 0.229) 2.920 10.713 ( -0.545 2.779 -4.585) 5.389 10.940 ( -0.118 -1.747 4.584) 4.907 11.063 ( 3.562 -2.567 -2.027) 4.836 11.220 ( 1.480 -4.223 -3.286) 5.552 11.518 ( -1.290 0.061 -0.378) 1.345 11.539 ( 1.072 -2.007 -0.026) 2.275 11.615 ( 2.074 -1.259 0.576) 2.494 12.530 ( -2.054 4.326 7.644) 9.021 13.010 ( -1.586 1.798 -4.095) 4.745 13.205 ( 0.274 -0.218 1.206) 1.256 13.263 ( -0.129 0.325 1.287) 1.333 13.567 ( 0.984 1.759 -2.226) 3.002 13.653 ( -0.450 -2.472 0.887) 2.665 14.090 ( -2.625 3.737 0.406) 4.585 14.241 ( 0.533 0.318 -0.293) 0.687 14.391 ( 0.730 -2.492 -2.802) 3.821 ======================= Grid point 67 (20/43) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 3.674 -4.128 5.378) 7.711 1.000 ( -12.963 0.059 2.843) 13.271 1.094 ( -6.009 -2.151 -1.935) 6.669 1.297 ( 2.757 2.181 1.306) 3.750 1.430 ( 0.631 1.419 -0.688) 1.698 1.542 ( -1.940 0.362 0.662) 2.081 1.598 ( -1.434 -1.364 -0.184) 1.987 1.663 ( -3.942 -3.428 -1.724) 5.501 1.720 ( -1.651 6.331 -1.015) 6.622 1.842 ( -0.267 2.131 0.655) 2.246 1.979 ( -1.762 -1.884 -1.724) 3.102 2.067 ( -2.440 0.396 0.678) 2.563 2.134 ( -0.821 -1.242 2.232) 2.683 2.211 ( -1.797 -2.567 -2.587) 4.063 2.243 ( -3.675 -0.146 1.391) 3.932 2.338 ( -2.980 1.887 -0.121) 3.529 2.396 ( 3.294 1.771 1.281) 3.954 2.500 ( -10.024 -4.249 -0.015) 10.888 2.592 ( -1.157 1.852 1.423) 2.607 2.682 ( -2.031 -2.764 -2.151) 4.048 2.737 ( -4.392 -3.625 -1.919) 6.010 2.808 ( -1.713 0.086 -5.808) 6.056 2.839 ( -5.628 0.378 3.375) 6.574 2.931 ( -2.458 -0.548 -2.731) 3.715 2.991 ( -2.344 0.946 0.701) 2.623 3.155 ( -1.073 -1.128 -0.159) 1.565 3.174 ( -0.024 1.264 -2.607) 2.897 3.261 ( -1.580 -5.454 0.371) 5.690 3.325 ( -0.992 0.622 0.247) 1.196 3.376 ( 1.189 1.376 0.906) 2.032 3.442 ( 1.234 -0.236 1.205) 1.742 3.563 ( -1.467 2.127 -0.020) 2.584 3.614 ( -2.428 2.499 2.559) 4.323 3.703 ( 4.208 0.977 -1.325) 4.519 3.750 ( 4.013 -1.768 3.569) 5.654 3.853 ( 1.908 -0.171 0.081) 1.918 3.895 ( 1.280 1.877 2.682) 3.515 4.024 ( -0.138 0.004 5.432) 5.434 4.115 ( 0.745 -3.205 1.341) 3.553 4.184 ( 2.830 0.531 0.543) 2.930 4.247 ( 2.455 1.855 1.266) 3.327 4.330 ( -1.090 -1.056 -1.567) 2.181 4.448 ( -2.850 1.471 -0.658) 3.274 4.616 ( 0.178 1.207 -0.765) 1.440 4.648 ( 1.848 0.984 1.160) 2.394 4.683 ( -2.476 -0.526 -2.624) 3.646 4.782 ( 2.245 -0.027 1.737) 2.839 4.870 ( 0.342 -3.106 0.883) 3.247 4.898 ( 2.496 0.361 0.109) 2.524 5.119 ( 1.594 -1.801 -2.151) 3.226 5.148 ( 2.181 -0.305 -4.854) 5.331 5.221 ( 3.862 -0.291 -2.155) 4.432 5.320 ( 1.416 -1.128 2.239) 2.879 5.361 ( 4.217 0.865 -7.158) 8.352 5.465 ( 1.787 1.240 1.290) 2.529 5.536 ( 0.302 0.793 -1.057) 1.356 5.609 ( 1.051 1.678 -0.220) 1.992 5.695 ( -0.768 0.016 1.402) 1.598 5.729 ( -1.871 1.670 0.146) 2.512 5.808 ( -0.683 -0.755 0.067) 1.020 6.008 ( -1.427 0.577 0.710) 1.695 6.094 ( -2.270 -1.112 2.165) 3.328 6.117 ( 0.239 -0.166 1.062) 1.101 6.159 ( -0.018 -0.004 -2.546) 2.546 6.242 ( 0.830 1.129 -1.953) 2.404 6.337 ( 2.504 2.135 -1.589) 3.654 6.414 ( 2.703 -1.969 0.601) 3.398 6.523 ( 0.344 0.933 0.051) 0.996 6.594 ( 4.448 -0.269 2.622) 5.170 6.774 ( -2.069 0.024 0.318) 2.093 6.845 ( -1.745 0.884 -0.567) 2.037 6.976 ( -0.808 2.321 -1.235) 2.751 7.028 ( 0.623 0.151 -2.721) 2.795 7.088 ( -0.670 -2.940 1.546) 3.389 7.306 ( 2.022 -3.608 0.279) 4.146 7.515 ( -4.603 1.443 5.732) 7.492 7.611 ( -5.450 3.644 -1.766) 6.790 7.707 ( -3.167 2.188 -2.105) 4.388 7.786 ( -2.518 0.302 -0.886) 2.687 7.868 ( -0.653 -1.199 0.259) 1.390 7.919 ( 0.425 -0.856 -1.313) 1.624 8.358 ( -9.299 -10.572 -2.524) 14.304 8.450 ( 5.972 -1.017 1.727) 6.299 8.646 ( -2.714 -2.197 -0.491) 3.527 8.796 ( -0.339 5.227 2.831) 5.954 8.967 ( 1.259 6.057 11.392) 12.964 9.173 ( -2.140 2.447 1.527) 3.591 9.364 ( 3.752 -4.400 -0.320) 5.792 9.586 ( 8.697 -3.037 -1.371) 9.314 10.111 ( 3.231 2.697 -7.153) 8.299 10.420 ( 4.513 2.934 3.456) 6.397 10.518 ( 1.191 2.577 0.031) 2.839 10.772 ( 4.403 2.766 -2.369) 5.714 10.949 ( 1.759 -0.227 2.468) 3.039 11.112 ( 5.920 -4.884 -0.577) 7.696 11.246 ( 4.631 -0.217 -2.717) 5.373 11.495 ( -0.976 0.180 -0.979) 1.394 11.541 ( 0.668 -0.772 1.863) 2.124 11.657 ( 3.550 -0.924 -1.235) 3.871 12.505 ( -4.433 1.889 8.298) 9.595 12.978 ( -3.408 0.911 -3.941) 5.289 13.176 ( -2.901 -1.040 0.898) 3.210 13.254 ( -0.901 -0.125 1.171) 1.483 13.550 ( -2.701 -2.314 -0.313) 3.570 13.644 ( 0.429 0.902 -1.160) 1.531 14.080 ( -2.641 3.543 0.092) 4.420 14.196 ( -3.154 -3.059 0.353) 4.408 14.394 ( 0.415 -0.187 -4.295) 4.319 ======================= Grid point 72 (21/43) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -3.188 -5.837 4.892) 8.257 1.171 ( 1.151 4.434 -2.366) 5.156 1.185 ( 3.348 3.754 -0.721) 5.082 1.272 ( -0.334 -1.458 1.309) 1.988 1.475 ( 3.423 2.281 1.928) 4.543 1.531 ( -1.632 0.377 -1.774) 2.440 1.586 ( -2.575 -3.307 1.156) 4.348 1.664 ( -0.032 4.694 2.124) 5.152 1.784 ( 0.390 -3.948 3.171) 5.079 1.921 ( 4.981 3.165 0.289) 5.908 1.989 ( -1.215 2.356 0.315) 2.670 2.089 ( -1.293 -0.657 -1.518) 2.099 2.137 ( 1.808 1.218 1.020) 2.407 2.232 ( -0.344 1.880 -0.739) 2.049 2.266 ( 0.463 -0.353 -1.050) 1.200 2.310 ( -1.439 -3.748 -2.984) 5.002 2.493 ( 0.390 0.893 -0.604) 1.146 2.543 ( 4.303 3.561 -2.876) 6.283 2.645 ( -0.731 1.314 -1.763) 2.317 2.689 ( -1.587 5.557 -2.269) 6.208 2.791 ( 0.141 -4.893 -6.329) 8.001 2.833 ( 4.181 6.768 1.539) 8.103 2.926 ( 1.163 1.498 -0.646) 2.004 3.007 ( 2.549 4.122 3.367) 5.901 3.093 ( 4.988 3.283 -0.696) 6.012 3.133 ( -2.880 0.599 -2.278) 3.720 3.167 ( -3.301 0.971 -2.670) 4.355 3.219 ( 0.164 0.031 -0.196) 0.257 3.325 ( -1.761 -8.610 -1.515) 8.918 3.373 ( 1.091 -0.638 3.527) 3.747 3.426 ( 0.717 4.247 2.580) 5.020 3.538 ( -0.151 -4.490 2.514) 5.149 3.608 ( -3.830 -3.467 1.489) 5.376 3.689 ( 0.277 -0.881 4.080) 4.183 3.727 ( 1.321 0.991 4.520) 4.813 3.814 ( 0.456 2.209 2.681) 3.503 3.902 ( -0.803 -2.265 5.137) 5.671 4.032 ( 2.685 1.029 0.588) 2.935 4.071 ( -4.218 3.096 -0.552) 5.261 4.150 ( 0.534 -3.183 -0.166) 3.232 4.211 ( -0.865 -2.301 0.247) 2.470 4.351 ( 0.418 0.450 0.257) 0.666 4.515 ( 2.940 1.937 -0.805) 3.612 4.571 ( -2.592 -2.552 -0.006) 3.637 4.607 ( -1.828 -2.296 -0.395) 2.961 4.704 ( -0.229 -0.304 -0.779) 0.867 4.792 ( 2.163 4.861 0.526) 5.346 4.847 ( -0.321 -0.021 -0.007) 0.322 4.917 ( 1.348 -1.035 -3.899) 4.253 5.015 ( -3.016 -3.191 -4.972) 6.634 5.156 ( -1.482 1.279 -1.388) 2.399 5.179 ( 1.846 -0.132 -3.712) 4.147 5.261 ( -1.654 -4.802 -3.797) 6.341 5.294 ( -1.802 -1.359 0.399) 2.292 5.465 ( 0.099 1.098 3.150) 3.337 5.544 ( 0.502 0.154 -0.109) 0.536 5.608 ( -0.266 -0.183 -0.530) 0.620 5.720 ( 0.689 2.229 2.029) 3.091 5.774 ( 1.558 -0.465 0.260) 1.647 5.787 ( -1.500 -0.910 1.764) 2.487 6.063 ( 1.817 1.489 0.591) 2.422 6.094 ( -0.774 -0.245 0.055) 0.813 6.130 ( 0.883 1.967 -0.528) 2.219 6.182 ( 0.666 1.858 -2.635) 3.292 6.220 ( 0.254 -1.922 0.308) 1.963 6.304 ( -3.167 -3.699 -0.178) 4.873 6.379 ( 1.430 1.817 -4.716) 5.252 6.503 ( -3.006 0.334 2.888) 4.181 6.545 ( 1.081 -2.724 1.724) 3.400 6.822 ( 1.268 3.050 0.684) 3.373 6.894 ( 2.142 -0.389 -1.692) 2.757 6.955 ( -2.427 -1.324 -2.021) 3.425 7.035 ( -0.222 3.168 -0.989) 3.326 7.110 ( 2.667 -1.270 1.717) 3.416 7.216 ( -3.017 -2.425 -0.045) 3.871 7.588 ( 1.260 1.673 5.888) 6.250 7.705 ( 1.336 1.405 -0.594) 2.028 7.769 ( 0.989 1.380 1.501) 2.266 7.841 ( 2.090 0.925 -0.291) 2.304 7.871 ( -0.701 1.159 -0.624) 1.492 7.899 ( 0.011 -1.792 -0.785) 1.957 8.351 ( -1.642 -0.057 0.655) 1.769 8.405 ( -0.617 3.889 -9.081) 9.898 8.665 ( -0.007 0.882 2.658) 2.800 8.851 ( 1.907 4.364 2.126) 5.216 9.009 ( 3.474 -7.056 2.915) 8.387 9.174 ( -6.554 -0.832 12.163) 13.842 9.307 ( 3.247 0.340 -4.143) 5.275 9.437 ( -3.174 -2.171 -0.916) 3.954 10.163 ( 4.447 3.386 -5.170) 7.614 10.368 ( -3.187 -1.383 3.913) 5.233 10.443 ( -2.652 -6.325 1.282) 6.977 10.749 ( -0.149 0.578 -5.497) 5.529 10.928 ( 0.114 -0.424 4.553) 4.575 10.994 ( -2.212 -3.393 -0.552) 4.088 11.182 ( -0.874 -1.929 -6.117) 6.473 11.510 ( 0.300 0.348 -0.383) 0.598 11.536 ( 0.466 0.126 0.574) 0.750 11.591 ( -1.625 -1.811 0.386) 2.464 12.579 ( 1.118 2.197 7.484) 7.879 13.039 ( 1.164 1.625 -4.965) 5.352 13.197 ( 0.119 0.327 1.697) 1.733 13.268 ( 0.256 0.505 1.677) 1.770 13.573 ( 0.288 1.897 -3.294) 3.812 13.637 ( -0.085 -1.450 2.245) 2.674 14.150 ( 1.089 1.163 1.606) 2.262 14.235 ( 1.457 3.570 -2.251) 4.464 14.357 ( -1.390 -2.995 -2.198) 3.967 ======================= Grid point 76 (22/43) ======================= q-point: (-0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -8.660 6.459 10.914) 15.356 0.796 ( -9.957 12.933 8.196) 18.265 1.030 ( -1.249 4.496 -0.943) 4.760 1.233 ( -3.139 3.180 -1.635) 4.758 1.332 ( 2.301 5.070 -2.042) 5.931 1.487 ( -0.597 -0.373 0.544) 0.889 1.584 ( 2.262 -2.298 -2.528) 4.097 1.626 ( -1.916 8.803 0.610) 9.030 1.737 ( -3.158 6.943 0.793) 7.669 1.806 ( -4.670 0.524 -3.520) 5.871 1.850 ( -3.651 2.042 -1.135) 4.335 2.037 ( 0.924 2.403 1.044) 2.778 2.093 ( -1.863 0.883 -0.943) 2.267 2.157 ( -2.437 4.146 -1.060) 4.925 2.211 ( -1.767 2.147 2.252) 3.578 2.297 ( 0.737 3.967 3.489) 5.334 2.374 ( 3.511 -3.443 0.489) 4.942 2.432 ( 0.232 1.573 0.169) 1.599 2.522 ( 1.087 2.625 0.775) 2.946 2.618 ( -1.120 2.881 -2.019) 3.692 2.668 ( -2.785 -1.386 1.371) 3.399 2.738 ( 0.194 0.641 -1.372) 1.527 2.852 ( -1.847 -0.269 -0.589) 1.957 2.976 ( -1.877 0.150 -0.630) 1.985 3.006 ( -3.831 -1.349 -2.052) 4.550 3.108 ( 0.150 1.032 2.900) 3.082 3.145 ( -1.154 1.123 0.533) 1.696 3.226 ( -2.207 2.344 -0.885) 3.339 3.273 ( 0.603 5.066 -4.817) 7.016 3.318 ( 0.933 0.708 -0.451) 1.255 3.453 ( -0.799 0.581 3.490) 3.627 3.538 ( -0.599 2.501 1.446) 2.950 3.589 ( -0.382 1.687 -1.114) 2.057 3.709 ( -1.802 1.251 -2.399) 3.250 3.838 ( 1.843 -2.284 2.236) 3.690 3.869 ( 0.529 -0.504 5.285) 5.335 3.913 ( 0.771 1.809 -1.820) 2.679 4.026 ( -1.966 0.673 1.371) 2.490 4.123 ( -2.652 -1.354 -2.907) 4.161 4.207 ( 6.253 -3.174 2.844) 7.567 4.313 ( -0.625 0.454 -2.815) 2.920 4.374 ( 3.668 -2.348 2.527) 5.035 4.445 ( -1.123 -2.930 5.249) 6.115 4.563 ( -0.845 -1.908 -1.723) 2.706 4.614 ( -0.737 -1.840 2.504) 3.193 4.721 ( 2.229 -3.118 -2.245) 4.442 4.808 ( 0.210 -0.643 1.542) 1.684 4.880 ( -0.847 -0.199 2.560) 2.704 5.062 ( 0.636 0.404 -1.824) 1.974 5.088 ( 0.180 -0.422 -0.152) 0.483 5.174 ( 1.694 -0.757 2.019) 2.742 5.280 ( 2.572 1.238 0.626) 2.922 5.359 ( 0.544 -1.845 -4.612) 4.997 5.416 ( 0.342 -2.020 -5.456) 5.828 5.502 ( 1.480 -3.980 -1.938) 4.668 5.584 ( -0.169 -0.297 -0.833) 0.900 5.593 ( 2.963 -1.350 -2.619) 4.178 5.693 ( 0.565 -0.194 -0.971) 1.140 5.727 ( 0.387 -1.018 0.253) 1.118 5.789 ( -0.652 0.543 -3.052) 3.168 6.009 ( 0.271 -0.643 2.334) 2.437 6.051 ( 0.442 0.540 3.313) 3.386 6.094 ( -1.501 0.414 0.486) 1.631 6.186 ( 0.547 -2.040 -3.533) 4.116 6.249 ( -0.621 0.904 2.334) 2.579 6.409 ( 2.714 -0.595 1.103) 2.989 6.458 ( 2.912 -3.040 -3.630) 5.559 6.559 ( -2.119 -1.350 2.246) 3.370 6.613 ( 2.030 -0.543 -0.915) 2.292 6.782 ( 0.731 -0.150 0.688) 1.015 6.815 ( 0.574 -1.633 1.203) 2.108 6.956 ( -2.622 1.211 -0.472) 2.927 7.061 ( 0.902 -0.864 -0.704) 1.434 7.138 ( -0.765 0.684 2.706) 2.894 7.233 ( -2.542 4.041 -0.435) 4.794 7.350 ( -0.528 3.543 1.640) 3.940 7.511 ( -0.395 -2.691 -1.777) 3.249 7.707 ( -3.780 1.132 0.807) 4.027 7.767 ( -3.436 1.971 -3.840) 5.517 7.855 ( 0.129 3.502 -0.323) 3.519 7.918 ( -1.054 0.588 -1.372) 1.827 8.089 ( 0.261 10.169 1.857) 10.340 8.483 ( 1.887 5.699 -4.607) 7.567 8.618 ( 0.692 -1.236 2.755) 3.098 8.812 ( -0.265 -0.187 3.817) 3.831 8.883 ( -0.525 0.147 7.937) 7.956 9.185 ( 2.660 -3.164 -1.644) 4.449 9.530 ( -0.145 -5.761 -1.538) 5.964 9.798 ( 4.203 -1.735 3.889) 5.983 10.175 ( -0.418 -5.347 -3.924) 6.646 10.494 ( 3.767 -4.662 3.728) 7.059 10.590 ( -0.520 -8.526 2.189) 8.818 10.845 ( 2.989 -4.096 3.660) 6.253 11.120 ( 1.926 -5.483 0.659) 5.849 11.234 ( 5.783 -2.220 -6.448) 8.942 11.283 ( 4.170 -5.134 1.782) 6.850 11.477 ( 1.878 -1.066 -0.596) 2.240 11.545 ( -0.980 -1.932 1.724) 2.769 11.729 ( 1.444 -4.004 -2.780) 5.084 12.412 ( -2.179 5.205 9.476) 11.029 12.911 ( -2.996 3.725 -3.822) 6.121 13.080 ( -3.004 5.331 0.778) 6.169 13.246 ( -0.681 0.805 1.351) 1.714 13.428 ( 0.271 3.962 -0.709) 4.035 13.703 ( -2.691 0.415 -1.528) 3.122 14.073 ( -0.148 3.539 -1.666) 3.914 14.091 ( -2.549 1.362 1.782) 3.395 14.370 ( -2.480 2.504 -7.978) 8.721 ======================= Grid point 84 (23/43) ======================= q-point: (-0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.552 -5.488 6.790) 9.095 1.046 ( -5.943 10.069 5.295) 12.835 1.175 ( -6.708 8.200 1.015) 10.642 1.282 ( -0.324 2.223 -1.890) 2.936 1.347 ( -2.251 -1.232 -2.193) 3.376 1.472 ( 2.895 -1.375 -2.115) 3.840 1.528 ( 0.030 -0.450 -1.321) 1.396 1.603 ( 4.454 1.670 -4.195) 6.342 1.782 ( 1.827 0.426 5.923) 6.213 1.943 ( -3.565 3.158 -3.524) 5.924 1.977 ( 0.281 -0.928 2.366) 2.557 2.053 ( -3.602 3.167 0.123) 4.798 2.128 ( 0.633 1.394 0.662) 1.668 2.210 ( -0.686 3.760 0.342) 3.837 2.307 ( -2.820 -1.855 -1.771) 3.812 2.329 ( 0.150 2.403 0.563) 2.473 2.378 ( -6.798 5.714 0.080) 8.881 2.455 ( 1.180 4.437 -1.976) 4.999 2.538 ( 0.362 2.741 1.789) 3.293 2.688 ( -0.994 3.249 0.060) 3.398 2.692 ( -1.120 2.799 -2.721) 4.061 2.781 ( -5.834 0.432 0.606) 5.882 2.890 ( -1.235 1.215 -1.751) 2.463 2.978 ( -0.707 1.318 -4.187) 4.446 3.062 ( -1.161 -0.447 0.501) 1.341 3.141 ( -3.316 -0.748 2.976) 4.518 3.198 ( -1.383 0.102 -0.389) 1.440 3.255 ( -2.326 0.950 -0.382) 2.541 3.301 ( -0.650 -0.172 -7.709) 7.738 3.386 ( -4.167 5.262 4.418) 8.036 3.435 ( 3.518 -0.572 4.181) 5.493 3.545 ( 0.396 -2.167 0.532) 2.267 3.631 ( -1.017 1.754 -2.156) 2.960 3.715 ( 6.123 -3.138 2.804) 7.429 3.757 ( -1.309 1.254 -0.311) 1.839 3.836 ( 2.077 -2.986 4.872) 6.080 3.931 ( -0.303 1.339 0.906) 1.645 3.986 ( 8.995 -2.088 5.677) 10.840 4.116 ( -2.628 1.072 1.519) 3.219 4.163 ( -2.303 1.094 -1.866) 3.160 4.300 ( 0.716 -3.042 2.687) 4.122 4.343 ( -1.001 -0.156 -1.556) 1.857 4.444 ( -0.474 -2.106 3.203) 3.863 4.516 ( 1.121 -3.596 -2.206) 4.365 4.608 ( -1.040 -2.742 -0.591) 2.991 4.682 ( 0.165 -0.431 -1.610) 1.675 4.806 ( 0.315 0.630 -1.847) 1.977 4.896 ( -1.209 0.211 2.466) 2.755 4.997 ( 4.115 -1.300 -2.919) 5.210 5.103 ( 0.405 0.025 -4.322) 4.341 5.145 ( -0.794 0.403 2.482) 2.636 5.240 ( 0.654 -0.748 -3.291) 3.437 5.324 ( 3.038 -2.478 -1.357) 4.149 5.397 ( 0.428 -3.451 1.698) 3.870 5.434 ( 1.806 1.184 -1.354) 2.548 5.526 ( 2.081 -0.169 -0.862) 2.259 5.593 ( 1.041 1.107 -2.581) 2.996 5.696 ( -0.674 0.167 2.940) 3.021 5.713 ( 0.399 -0.090 -1.170) 1.240 5.805 ( -0.977 -0.061 -1.141) 1.504 5.981 ( 1.051 -1.636 -0.503) 2.009 6.041 ( -0.109 -1.586 0.118) 1.594 6.127 ( -1.458 0.738 1.728) 2.378 6.191 ( -2.373 1.516 -2.644) 3.863 6.274 ( 1.458 1.190 2.526) 3.150 6.331 ( 3.868 -1.215 -3.280) 5.215 6.396 ( 1.308 -0.739 0.885) 1.744 6.544 ( 3.647 1.149 -0.782) 3.903 6.619 ( -3.553 -1.501 2.663) 4.687 6.749 ( -0.058 -1.031 0.570) 1.180 6.813 ( 1.107 0.862 -0.496) 1.488 6.990 ( 0.792 -3.269 -2.683) 4.303 7.047 ( -0.561 3.758 -0.704) 3.865 7.147 ( -0.477 0.089 3.424) 3.458 7.326 ( -3.086 3.140 0.419) 4.422 7.394 ( -1.650 -0.764 0.758) 1.969 7.516 ( -2.772 -2.052 -1.046) 3.604 7.748 ( -1.199 -2.589 1.377) 3.168 7.853 ( -1.101 3.041 -2.733) 4.234 7.892 ( -1.008 2.392 0.846) 2.730 7.957 ( -1.884 1.215 -0.818) 2.387 8.201 ( -4.176 8.941 -6.710) 11.933 8.465 ( 3.948 1.962 3.671) 5.737 8.607 ( 1.176 2.378 1.349) 2.976 8.762 ( 0.658 -5.099 2.727) 5.820 8.892 ( 0.191 0.382 5.005) 5.023 9.187 ( -2.589 -3.410 1.055) 4.409 9.452 ( 2.763 -1.943 0.341) 3.395 9.739 ( 3.350 3.395 5.312) 7.139 10.132 ( -0.363 -3.489 -5.692) 6.686 10.370 ( 6.019 -2.899 0.829) 6.732 10.505 ( -0.171 -7.812 -2.699) 8.267 10.774 ( 3.716 -1.203 3.755) 5.419 10.985 ( 3.566 -2.016 2.424) 4.760 11.107 ( 5.230 -2.245 -7.838) 9.686 11.241 ( -3.110 -4.569 0.953) 5.608 11.461 ( -0.264 -0.417 -0.952) 1.072 11.549 ( -1.623 -1.715 1.881) 3.019 11.657 ( 1.883 -3.893 -1.224) 4.494 12.493 ( -0.271 5.548 7.765) 9.547 12.987 ( -1.451 2.795 -3.704) 4.862 13.166 ( -2.332 1.978 0.889) 3.184 13.270 ( -0.424 1.364 1.742) 2.253 13.471 ( -1.824 1.018 -2.268) 3.083 13.730 ( -0.336 0.255 0.810) 0.913 14.084 ( 2.286 4.409 -0.066) 4.967 14.179 ( -4.442 0.689 0.109) 4.497 14.401 ( -0.761 -1.503 -4.199) 4.524 ======================= Grid point 85 (24/43) ======================= q-point: (-0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.107 0.593 7.543) 7.647 1.046 ( -5.698 10.491 4.491) 12.755 1.140 ( -5.540 7.164 0.159) 9.058 1.273 ( -0.623 1.282 -3.246) 3.545 1.385 ( 4.659 1.163 -2.202) 5.283 1.455 ( -2.570 -2.215 -1.218) 3.605 1.542 ( 2.934 -2.235 -1.363) 3.932 1.707 ( 2.121 0.601 -0.141) 2.209 1.771 ( -1.055 -2.778 3.460) 4.561 1.870 ( -6.223 3.473 -1.659) 7.317 1.960 ( -2.632 4.094 -0.886) 4.947 2.059 ( -0.765 -0.730 -1.719) 2.019 2.141 ( 0.472 2.214 4.877) 5.377 2.233 ( 0.048 3.199 -0.924) 3.330 2.287 ( -2.617 2.503 -0.494) 3.655 2.327 ( -1.440 2.477 0.282) 2.879 2.366 ( 1.871 3.164 -1.477) 3.961 2.523 ( -1.008 2.261 0.191) 2.483 2.582 ( -1.542 0.328 0.525) 1.662 2.649 ( -1.313 5.437 0.378) 5.606 2.738 ( -0.955 1.922 0.531) 2.211 2.758 ( -0.335 7.392 -2.272) 7.740 2.863 ( -0.308 1.123 -4.240) 4.397 2.988 ( -0.310 0.950 -1.162) 1.532 3.012 ( -4.174 3.281 -0.231) 5.314 3.096 ( 1.060 0.853 1.748) 2.215 3.181 ( -0.728 -0.330 0.730) 1.083 3.258 ( -0.112 0.922 -2.113) 2.308 3.315 ( 1.754 0.486 -4.551) 4.901 3.364 ( -1.391 1.584 1.868) 2.817 3.471 ( -0.424 0.280 4.155) 4.186 3.558 ( 2.299 -1.803 0.051) 2.922 3.603 ( -2.879 -0.970 0.945) 3.182 3.736 ( -0.753 -0.227 -4.890) 4.952 3.791 ( 0.431 0.452 6.181) 6.213 3.805 ( 2.456 -4.404 4.652) 6.861 3.945 ( -0.793 -0.330 2.071) 2.243 4.051 ( -2.663 1.296 4.817) 5.655 4.087 ( 3.251 -3.230 0.701) 4.636 4.187 ( 2.010 1.532 -0.921) 2.689 4.273 ( 0.203 -3.177 7.180) 7.854 4.343 ( -0.723 -0.372 -3.927) 4.010 4.390 ( -0.406 -0.293 -2.056) 2.116 4.525 ( 2.818 -1.901 -3.574) 4.933 4.599 ( 1.650 0.839 -0.469) 1.909 4.666 ( -0.256 -2.070 -1.593) 2.625 4.798 ( -1.181 -0.753 0.519) 1.494 4.903 ( 1.074 1.593 1.644) 2.529 5.048 ( 0.728 -2.698 0.094) 2.796 5.082 ( -1.044 1.815 1.096) 2.364 5.158 ( 2.604 -1.155 -1.360) 3.157 5.236 ( -0.126 -3.128 -3.438) 4.650 5.318 ( 0.667 -3.071 -4.535) 5.518 5.390 ( 2.067 -2.651 -1.350) 3.623 5.449 ( -1.108 0.679 1.283) 1.826 5.551 ( 0.428 -2.223 -0.950) 2.455 5.590 ( -0.965 0.010 -0.854) 1.289 5.690 ( -0.427 -0.320 -0.283) 0.604 5.705 ( -0.305 -0.473 1.530) 1.631 5.801 ( 0.196 0.711 -1.369) 1.555 5.986 ( 0.971 -1.527 0.165) 1.817 6.064 ( 3.258 -0.317 0.059) 3.274 6.121 ( -1.190 2.977 1.388) 3.494 6.169 ( -1.234 0.989 -3.474) 3.817 6.256 ( -2.577 -0.988 2.049) 3.437 6.370 ( 1.281 -3.162 -0.652) 3.474 6.415 ( 1.626 -1.171 0.220) 2.016 6.512 ( -3.507 -2.374 0.703) 4.293 6.621 ( 2.580 1.288 1.004) 3.053 6.775 ( 1.513 -0.081 -0.095) 1.518 6.799 ( -1.643 -0.226 -1.897) 2.520 6.961 ( -0.871 -1.970 -0.463) 2.203 7.059 ( -1.442 1.994 -0.219) 2.471 7.149 ( 0.302 0.441 3.027) 3.074 7.333 ( 0.800 4.316 -0.425) 4.410 7.406 ( 2.269 0.857 1.297) 2.750 7.491 ( -0.484 2.265 -2.714) 3.567 7.696 ( -1.954 -1.195 1.056) 2.522 7.822 ( -3.625 2.531 -2.717) 5.190 7.911 ( -1.084 2.126 0.084) 2.388 7.946 ( -0.689 1.729 -0.811) 2.031 8.285 ( 4.019 6.377 -3.441) 8.287 8.548 ( 1.991 0.643 5.430) 5.819 8.647 ( -0.639 3.893 0.713) 4.009 8.692 ( 0.118 -5.825 3.530) 6.812 8.959 ( 1.551 1.529 4.022) 4.574 9.089 ( -0.950 -4.283 -0.271) 4.395 9.443 ( 0.011 -3.219 1.015) 3.375 9.766 ( -2.632 -1.287 4.038) 4.989 10.134 ( 1.047 1.460 -6.986) 7.214 10.372 ( 0.382 -7.362 2.414) 7.757 10.437 ( 2.118 -4.928 -1.429) 5.551 10.750 ( -0.958 -4.020 2.061) 4.617 11.014 ( -0.742 -3.799 -0.847) 3.962 11.132 ( 3.381 -5.532 -2.464) 6.936 11.258 ( 6.544 0.112 -0.975) 6.617 11.475 ( -0.249 -0.064 0.316) 0.408 11.528 ( 2.301 0.755 -0.018) 2.422 11.646 ( 1.602 -3.569 -0.469) 3.940 12.498 ( -4.054 2.932 8.085) 9.508 12.983 ( -2.233 2.760 -4.001) 5.349 13.170 ( -0.258 3.186 0.739) 3.281 13.266 ( -1.222 0.893 1.858) 2.396 13.489 ( 1.931 1.801 -2.057) 3.347 13.711 ( -2.011 0.662 0.696) 2.229 14.090 ( -4.962 -0.001 0.118) 4.963 14.179 ( 1.986 4.648 -0.159) 5.057 14.388 ( 0.616 -0.217 -4.303) 4.352 ======================= Grid point 90 (25/43) ======================= q-point: (-0.43 0.57 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -2.049 -6.467 6.709) 9.540 1.183 ( 2.018 2.411 -1.160) 3.352 1.245 ( 2.997 2.757 2.486) 4.771 1.305 ( 2.138 1.086 -0.626) 2.478 1.385 ( -2.133 -0.522 -1.354) 2.579 1.417 ( 0.935 1.457 -2.734) 3.236 1.526 ( 1.655 -0.712 -2.664) 3.216 1.615 ( -6.001 3.098 3.340) 7.534 1.761 ( 1.051 0.135 4.243) 4.373 1.920 ( 3.142 1.879 -0.264) 3.671 1.997 ( 1.306 2.241 -0.508) 2.642 2.071 ( 0.830 -1.885 0.151) 2.065 2.144 ( -0.419 0.621 -0.850) 1.133 2.258 ( -0.104 3.597 0.991) 3.733 2.294 ( 0.078 -2.602 -2.070) 3.326 2.353 ( 0.320 0.899 -0.684) 1.174 2.448 ( 2.562 2.244 -0.742) 3.486 2.510 ( -1.871 -0.426 -1.850) 2.666 2.551 ( -0.272 3.132 1.357) 3.424 2.697 ( 0.382 0.865 -2.643) 2.808 2.796 ( -3.169 1.110 -4.697) 5.774 2.849 ( 0.389 -0.803 -1.438) 1.692 2.914 ( 2.454 -1.349 -2.148) 3.529 3.005 ( -0.774 0.353 -1.975) 2.150 3.102 ( -0.353 1.429 0.473) 1.546 3.139 ( 0.404 0.658 1.046) 1.300 3.191 ( 7.737 -0.672 0.535) 7.784 3.281 ( -1.850 1.304 0.593) 2.340 3.307 ( -0.584 -3.177 -2.037) 3.818 3.388 ( 0.707 -2.710 2.841) 3.990 3.438 ( -0.724 1.097 4.994) 5.164 3.506 ( -0.536 -1.537 -1.480) 2.200 3.576 ( 1.327 1.866 5.031) 5.527 3.694 ( -2.805 0.336 -0.190) 2.831 3.747 ( 0.302 -0.273 -0.434) 0.595 3.834 ( -0.563 0.729 0.646) 1.125 3.893 ( -0.176 2.385 11.546) 11.791 3.991 ( -3.133 1.611 0.927) 3.643 4.121 ( 2.342 -1.097 2.020) 3.281 4.213 ( -1.372 -0.637 -2.720) 3.112 4.255 ( 0.567 -2.591 5.453) 6.064 4.349 ( 1.781 2.049 -2.115) 3.442 4.401 ( -0.593 -3.687 -1.951) 4.213 4.498 ( -1.565 -1.702 -0.527) 2.371 4.610 ( -2.263 -3.096 -4.167) 5.663 4.677 ( 2.325 0.433 -1.608) 2.860 4.787 ( 1.700 0.886 -2.216) 2.930 4.906 ( -1.336 0.160 -1.486) 2.005 4.987 ( -2.697 0.293 1.274) 2.997 5.109 ( -0.209 1.213 -2.144) 2.472 5.158 ( 0.580 -1.873 2.043) 2.832 5.227 ( 2.418 -0.896 -1.743) 3.113 5.253 ( -1.826 0.547 -4.746) 5.115 5.359 ( -1.616 -3.270 -0.263) 3.657 5.454 ( 0.470 3.048 3.322) 4.533 5.514 ( 0.297 1.744 -1.928) 2.617 5.585 ( 0.805 1.587 -1.134) 2.110 5.690 ( 0.747 0.075 0.673) 1.008 5.711 ( 0.806 0.521 1.121) 1.476 5.815 ( -0.570 -1.385 -0.085) 1.501 5.963 ( -1.001 -1.211 -1.354) 2.074 6.043 ( -2.213 -1.757 -1.099) 3.032 6.169 ( -0.286 2.658 0.281) 2.688 6.205 ( 3.615 -1.107 0.645) 3.835 6.249 ( 1.408 0.776 0.140) 1.614 6.293 ( -2.811 0.763 -2.321) 3.725 6.393 ( -0.523 0.673 1.548) 1.768 6.502 ( 3.227 3.109 0.514) 4.510 6.643 ( -0.793 -1.855 2.723) 3.389 6.777 ( -1.750 1.050 -3.147) 3.751 6.791 ( 1.390 -0.031 -0.022) 1.391 6.937 ( -0.284 -2.658 -1.693) 3.164 7.084 ( 1.653 3.751 -0.553) 4.137 7.156 ( -0.104 -0.254 3.076) 3.088 7.365 ( -1.437 -2.244 -2.463) 3.629 7.414 ( -1.004 -0.944 0.268) 1.404 7.544 ( -0.919 -1.580 1.738) 2.522 7.703 ( 1.488 -3.097 1.413) 3.715 7.860 ( 2.294 1.843 -1.866) 3.485 7.927 ( -0.392 0.954 1.104) 1.511 7.971 ( 0.614 0.048 -0.011) 0.616 8.316 ( 0.854 3.084 -7.357) 8.023 8.538 ( -6.926 4.200 2.651) 8.522 8.609 ( -0.632 -1.174 2.125) 2.508 8.696 ( 1.555 -1.020 0.883) 2.059 8.904 ( -1.383 0.801 3.462) 3.813 9.133 ( 1.610 -7.693 2.435) 8.229 9.404 ( 1.633 2.273 1.840) 3.349 9.753 ( 1.908 5.435 6.657) 8.803 10.151 ( -0.680 2.313 -5.000) 5.551 10.269 ( -0.184 -1.054 0.578) 1.216 10.427 ( 0.037 -6.827 -3.454) 7.651 10.713 ( 2.146 2.152 0.996) 3.198 10.973 ( -1.222 -0.192 1.736) 2.132 11.052 ( -1.457 -0.307 -5.626) 5.820 11.254 ( -3.550 -5.007 -0.552) 6.163 11.467 ( -0.331 0.337 -0.421) 0.633 11.559 ( -0.470 -2.158 0.260) 2.224 11.603 ( -1.149 -2.819 0.325) 3.062 12.526 ( 2.255 4.286 7.387) 8.833 13.013 ( 1.317 2.033 -4.014) 4.688 13.201 ( -0.520 -0.423 1.057) 1.252 13.278 ( 0.867 0.975 2.014) 2.400 13.500 ( -1.542 -1.510 -2.867) 3.589 13.727 ( 1.114 0.691 1.509) 1.999 14.088 ( 2.248 4.227 0.146) 4.790 14.232 ( -0.431 -0.351 -0.422) 0.698 14.387 ( -0.890 -2.730 -2.906) 4.085 ======================= Grid point 92 (26/43) ======================= q-point: (-0.29 0.57 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 1.697 -3.802 9.301) 10.191 1.206 ( -3.335 4.597 -3.335) 6.586 1.268 ( -1.056 1.967 -2.652) 3.467 1.329 ( -0.626 0.211 -0.356) 0.751 1.347 ( -0.383 1.541 3.840) 4.156 1.458 ( 1.344 -1.659 -3.001) 3.683 1.531 ( -3.447 2.836 1.388) 4.675 1.657 ( 3.064 2.628 -0.354) 4.052 1.748 ( 0.279 -4.038 7.054) 8.133 1.936 ( -0.201 -0.103 -0.590) 0.632 2.034 ( -1.295 3.654 -1.450) 4.139 2.079 ( -0.262 -0.119 -3.116) 3.129 2.148 ( -0.995 -0.947 2.017) 2.440 2.222 ( 1.292 -0.749 0.678) 1.640 2.316 ( -0.566 1.821 -0.935) 2.123 2.379 ( -0.596 1.562 -0.651) 1.794 2.423 ( -1.941 0.261 -3.449) 3.966 2.519 ( 0.568 0.441 -1.302) 1.487 2.626 ( 0.051 3.894 -3.534) 5.259 2.693 ( -1.114 -0.787 -0.246) 1.386 2.760 ( 1.078 1.729 -2.448) 3.185 2.861 ( -2.596 4.811 0.014) 5.466 2.937 ( -3.714 2.767 -0.137) 4.633 2.989 ( -0.294 -0.544 -5.512) 5.546 3.083 ( 0.157 2.227 0.914) 2.413 3.144 ( -1.138 0.374 2.160) 2.470 3.217 ( -0.272 0.340 -1.029) 1.117 3.237 ( -2.964 1.949 -0.414) 3.572 3.304 ( 0.001 -1.090 -1.785) 2.091 3.400 ( 0.077 0.272 5.865) 5.872 3.458 ( 3.012 -0.346 -1.898) 3.577 3.489 ( -1.390 -2.909 2.923) 4.352 3.625 ( 1.953 -0.564 3.837) 4.342 3.684 ( 0.634 -2.291 1.123) 2.629 3.703 ( 2.868 -3.685 2.880) 5.486 3.837 ( -0.675 1.603 -0.231) 1.755 3.926 ( 1.100 -1.186 10.669) 10.791 3.997 ( 1.287 1.790 2.722) 3.503 4.133 ( -3.627 0.956 3.736) 5.294 4.175 ( 1.126 0.329 -2.223) 2.514 4.244 ( 0.504 -2.081 2.973) 3.663 4.320 ( 1.057 -1.501 -2.164) 2.838 4.446 ( -2.029 0.341 -1.156) 2.360 4.462 ( 1.034 0.638 -3.689) 3.884 4.544 ( 2.045 -3.514 -3.335) 5.259 4.710 ( -2.697 3.346 -1.988) 4.735 4.801 ( 0.662 -1.512 -2.120) 2.687 4.904 ( -0.876 0.287 0.544) 1.070 4.960 ( 3.633 -2.180 -2.302) 4.821 5.112 ( -0.140 0.790 -3.368) 3.462 5.160 ( -1.932 1.511 2.988) 3.866 5.220 ( -0.096 -0.664 -2.356) 2.449 5.267 ( 2.509 -3.454 -1.826) 4.643 5.315 ( 0.858 -1.757 -1.487) 2.457 5.476 ( -0.058 0.801 4.043) 4.122 5.533 ( 0.108 0.385 -1.647) 1.695 5.606 ( -0.051 0.044 -0.949) 0.951 5.706 ( -0.318 0.282 -1.090) 1.170 5.721 ( -1.379 1.641 3.577) 4.170 5.787 ( 0.984 -1.672 1.413) 2.400 5.962 ( 0.061 -0.038 -1.996) 1.997 6.008 ( 1.327 -1.447 -2.359) 3.069 6.184 ( -1.636 3.973 0.049) 4.297 6.223 ( -3.032 1.287 -2.064) 3.887 6.265 ( 2.755 -1.220 0.558) 3.064 6.294 ( 0.897 -2.569 -1.311) 3.020 6.380 ( 1.032 -1.082 2.536) 2.943 6.560 ( -0.957 0.663 0.073) 1.167 6.627 ( -0.878 1.231 2.460) 2.888 6.764 ( -0.749 3.059 -0.742) 3.236 6.822 ( -0.370 -0.299 -3.268) 3.303 6.888 ( 2.898 -5.390 -2.191) 6.500 7.146 ( -0.377 2.257 2.865) 3.667 7.158 ( -2.878 3.336 2.056) 4.862 7.300 ( 2.397 -4.331 1.321) 5.124 7.415 ( -1.038 1.966 -1.073) 2.469 7.528 ( -0.696 1.924 -0.447) 2.094 7.677 ( 0.946 -3.405 0.832) 3.631 7.895 ( -1.413 1.263 -1.283) 2.289 7.924 ( 0.413 0.448 1.133) 1.286 7.976 ( -0.503 0.529 -0.590) 0.939 8.362 ( -4.924 6.057 -9.244) 12.099 8.511 ( 3.269 2.653 2.983) 5.159 8.608 ( 1.122 -4.277 -1.180) 4.577 8.708 ( -0.481 0.783 6.122) 6.191 8.910 ( 2.408 0.489 0.664) 2.545 9.056 ( -0.278 -5.861 2.539) 6.394 9.435 ( -0.154 -0.159 -1.107) 1.129 9.823 ( -1.835 3.702 13.019) 13.658 10.152 ( -0.283 4.558 -5.148) 6.882 10.292 ( 1.849 -6.113 0.748) 6.430 10.342 ( 1.604 -5.008 -3.255) 6.185 10.758 ( -0.939 0.134 1.645) 1.899 10.947 ( 2.413 -1.420 1.174) 3.036 11.081 ( -0.008 -0.840 -8.186) 8.229 11.147 ( 2.282 -3.136 -0.476) 3.908 11.487 ( 0.109 1.850 0.134) 1.858 11.522 ( -1.184 -0.465 0.348) 1.319 11.577 ( 1.916 -3.229 0.207) 3.760 12.577 ( -1.237 2.243 7.213) 7.654 13.042 ( -1.085 1.819 -4.995) 5.426 13.189 ( -0.117 0.354 1.673) 1.714 13.293 ( -0.546 0.755 2.897) 3.043 13.477 ( 0.272 -0.162 -3.610) 3.624 13.736 ( -0.377 0.334 2.215) 2.272 14.156 ( -0.516 1.059 1.970) 2.295 14.216 ( -1.997 3.680 -3.090) 5.204 14.348 ( 1.498 -3.111 -2.393) 4.201 ======================= Grid point 110 (27/43) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 0.000 14.145) 14.145 0.653 ( 0.000 0.000 14.755) 14.755 0.890 ( 0.000 0.000 -8.631) 8.631 0.952 ( 0.000 0.000 -11.722) 11.722 1.309 ( 0.000 0.000 -0.450) 0.450 1.309 ( -0.000 0.000 6.167) 6.167 1.506 ( 0.000 0.000 10.304) 10.304 1.592 ( 0.000 -0.000 -2.008) 2.008 1.672 ( 0.000 0.000 -3.889) 3.889 1.759 ( 0.000 0.000 6.802) 6.802 1.828 ( 0.000 0.000 -2.362) 2.362 1.933 ( 0.000 0.000 -3.389) 3.389 2.050 ( -0.000 0.000 -2.188) 2.188 2.078 ( 0.000 0.000 -6.812) 6.812 2.112 ( 0.000 0.000 1.524) 1.524 2.319 ( 0.000 0.000 6.501) 6.501 2.327 ( 0.000 0.000 -1.604) 1.604 2.431 ( 0.000 0.000 -4.699) 4.699 2.600 ( -0.000 -0.000 0.077) 0.077 2.672 ( 0.000 0.000 -1.739) 1.739 2.686 ( 0.000 -0.000 2.012) 2.012 2.706 ( 0.000 -0.000 -0.551) 0.551 2.896 ( 0.000 0.000 3.682) 3.682 2.940 ( -0.000 -0.000 -1.298) 1.298 3.028 ( 0.000 -0.000 -0.843) 0.843 3.069 ( 0.000 0.000 1.407) 1.407 3.070 ( 0.000 0.000 0.707) 0.707 3.141 ( 0.000 0.000 0.310) 0.310 3.196 ( -0.000 0.000 -0.724) 0.724 3.246 ( 0.000 0.000 -9.963) 9.963 3.389 ( 0.000 0.000 4.437) 4.437 3.470 ( 0.000 0.000 -3.694) 3.694 3.579 ( 0.000 0.000 0.929) 0.929 3.624 ( -0.000 0.000 -3.347) 3.347 3.891 ( 0.000 -0.000 1.636) 1.636 3.921 ( 0.000 0.000 10.680) 10.680 4.000 ( 0.000 -0.000 1.471) 1.471 4.048 ( 0.000 0.000 -2.465) 2.465 4.086 ( 0.000 0.000 6.834) 6.834 4.169 ( 0.000 -0.000 -11.315) 11.315 4.297 ( -0.000 0.000 1.809) 1.809 4.332 ( -0.000 0.000 -4.072) 4.072 4.689 ( -0.000 0.000 7.051) 7.051 4.710 ( 0.000 0.000 7.992) 7.992 4.754 ( 0.000 0.000 6.368) 6.368 4.808 ( 0.000 0.000 -0.817) 0.817 4.855 ( 0.000 0.000 0.616) 0.616 4.909 ( 0.000 -0.000 -5.087) 5.087 5.025 ( -0.000 0.000 1.340) 1.340 5.079 ( 0.000 0.000 1.410) 1.410 5.164 ( -0.000 0.000 -9.256) 9.256 5.253 ( 0.000 0.000 -8.419) 8.419 5.335 ( 0.000 0.000 0.493) 0.493 5.338 ( 0.000 0.000 1.715) 1.715 5.493 ( -0.000 0.000 0.490) 0.490 5.554 ( 0.000 0.000 -2.870) 2.870 5.678 ( -0.000 0.000 1.568) 1.568 5.681 ( 0.000 -0.000 0.030) 0.030 5.710 ( 0.000 0.000 -1.722) 1.722 5.771 ( 0.000 -0.000 0.111) 0.111 6.088 ( 0.000 0.000 -0.630) 0.630 6.104 ( 0.000 0.000 2.852) 2.852 6.115 ( 0.000 0.000 1.144) 1.144 6.165 ( 0.000 0.000 1.089) 1.089 6.372 ( -0.000 0.000 -0.428) 0.428 6.404 ( 0.000 0.000 -2.272) 2.272 6.529 ( 0.000 0.000 -0.482) 0.482 6.553 ( 0.000 0.000 0.184) 0.184 6.554 ( -0.000 0.000 -0.647) 0.647 6.881 ( 0.000 0.000 0.332) 0.332 6.891 ( 0.000 0.000 -0.802) 0.802 6.928 ( 0.000 0.000 1.023) 1.023 7.026 ( 0.000 0.000 3.170) 3.170 7.097 ( 0.000 0.000 -3.387) 3.387 7.190 ( 0.000 -0.000 0.574) 0.574 7.366 ( 0.000 0.000 5.543) 5.543 7.472 ( -0.000 0.000 -4.850) 4.850 7.591 ( -0.000 0.000 2.058) 2.058 7.646 ( 0.000 0.000 -3.458) 3.458 7.772 ( 0.000 0.000 2.489) 2.489 7.899 ( 0.000 0.000 -0.321) 0.321 8.101 ( 0.000 0.000 9.899) 9.899 8.289 ( 0.000 0.000 -8.851) 8.851 8.478 ( 0.000 0.000 -1.744) 1.744 8.668 ( -0.000 0.000 0.310) 0.310 9.110 ( 0.000 0.000 4.834) 4.834 9.215 ( 0.000 0.000 -5.917) 5.917 9.312 ( 0.000 -0.000 -5.838) 5.838 10.287 ( 0.000 0.000 13.121) 13.121 10.505 ( 0.000 0.000 -7.584) 7.584 10.796 ( 0.000 0.000 3.581) 3.581 10.909 ( 0.000 0.000 8.350) 8.350 11.003 ( 0.000 0.000 -3.596) 3.596 11.275 ( 0.000 -0.000 -0.633) 0.633 11.327 ( 0.000 -0.000 5.963) 5.963 11.460 ( 0.000 0.000 -1.057) 1.057 11.517 ( 0.000 0.000 -9.392) 9.392 11.596 ( 0.000 0.000 1.075) 1.075 11.634 ( 0.000 0.000 -5.170) 5.170 12.508 ( 0.000 0.000 8.282) 8.282 12.653 ( 0.000 0.000 -6.552) 6.552 12.930 ( 0.000 0.000 0.808) 0.808 13.331 ( 0.000 0.000 0.084) 0.084 13.363 ( 0.000 0.000 1.506) 1.506 13.393 ( 0.000 0.000 -1.438) 1.438 13.935 ( 0.000 0.000 -1.240) 1.240 14.069 ( 0.000 0.000 1.586) 1.586 14.090 ( 0.000 0.000 -0.385) 0.385 ======================= Grid point 111 (28/43) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 9.058 0.797 10.293) 13.735 0.799 ( 9.869 8.697 10.578) 16.880 0.953 ( 3.078 4.037 -6.216) 8.025 1.038 ( 6.552 1.782 -7.488) 10.108 1.323 ( -0.319 5.164 2.391) 5.700 1.371 ( 6.278 0.461 -3.201) 7.063 1.562 ( -0.829 -1.112 -1.280) 1.888 1.606 ( 4.766 1.016 8.224) 9.560 1.678 ( 0.341 -0.263 -0.449) 0.623 1.747 ( 0.900 2.779 4.505) 5.370 1.827 ( 1.228 0.633 -1.479) 2.024 1.929 ( 0.440 -0.706 -4.510) 4.586 2.058 ( 2.230 0.055 -0.288) 2.249 2.116 ( 2.161 4.137 -2.778) 5.431 2.185 ( 4.096 1.484 0.082) 4.358 2.308 ( 0.787 -0.303 3.445) 3.547 2.398 ( 2.479 0.562 1.322) 2.866 2.470 ( 2.194 2.582 -3.831) 5.114 2.518 ( -4.323 -2.061 2.454) 5.381 2.585 ( -3.919 -0.920 -1.296) 4.229 2.641 ( -1.392 -3.005 -0.356) 3.331 2.780 ( 1.600 1.738 -0.267) 2.377 2.869 ( -0.925 -0.775 1.640) 2.036 2.926 ( -1.827 -1.102 -3.307) 3.936 3.004 ( -1.751 -2.099 -2.302) 3.574 3.053 ( 3.412 -1.947 1.032) 4.062 3.084 ( 1.141 3.167 0.888) 3.481 3.182 ( 0.583 1.004 -1.385) 1.808 3.243 ( 2.559 3.310 1.266) 4.371 3.286 ( 2.177 0.775 -5.620) 6.076 3.432 ( 2.048 4.390 4.509) 6.618 3.535 ( 4.878 -1.480 -1.875) 5.431 3.563 ( 0.919 0.731 0.988) 1.534 3.634 ( 0.854 1.128 -2.717) 3.063 3.832 ( -2.658 -0.006 3.312) 4.247 3.937 ( -2.220 -3.221 3.485) 5.239 3.985 ( 2.015 -0.015 2.294) 3.053 4.035 ( -1.626 -0.550 0.502) 1.789 4.128 ( 1.617 3.207 -0.412) 3.615 4.193 ( 2.122 1.687 -4.826) 5.535 4.289 ( -4.014 -2.243 -2.446) 5.209 4.343 ( 3.213 0.397 0.543) 3.283 4.614 ( -2.783 -3.690 5.378) 7.091 4.679 ( -2.775 1.565 6.596) 7.325 4.753 ( -2.914 -2.092 -2.245) 4.232 4.777 ( -1.593 -0.664 6.720) 6.938 4.840 ( -1.301 0.081 0.159) 1.313 4.945 ( 0.260 0.599 -3.472) 3.533 4.985 ( -0.779 -0.912 2.103) 2.421 5.072 ( -0.702 -2.228 -1.508) 2.780 5.129 ( -1.902 -2.081 -4.887) 5.642 5.235 ( -1.388 -1.247 -7.298) 7.533 5.337 ( -0.276 0.796 -0.221) 0.871 5.356 ( 0.837 0.293 1.485) 1.730 5.500 ( -0.083 0.790 -0.280) 0.842 5.535 ( -0.959 -1.692 -2.229) 2.958 5.660 ( -1.692 0.110 1.894) 2.543 5.685 ( 0.402 0.303 -0.340) 0.607 5.709 ( -0.433 -0.412 -1.012) 1.175 5.761 ( -0.411 -0.133 -0.626) 0.760 6.075 ( -0.186 -0.820 1.349) 1.590 6.103 ( -0.598 0.868 0.940) 1.412 6.119 ( 0.167 0.308 0.796) 0.870 6.161 ( -0.664 -0.577 0.789) 1.182 6.329 ( -4.431 0.949 0.184) 4.535 6.355 ( -0.795 -4.753 -1.365) 5.009 6.482 ( -1.891 -1.514 -1.361) 2.779 6.549 ( -0.610 -0.661 -0.206) 0.923 6.628 ( 2.666 2.867 -0.189) 3.919 6.837 ( -2.123 -1.912 1.714) 3.332 6.853 ( -2.572 -1.500 -0.135) 2.980 6.935 ( -0.035 0.581 -1.162) 1.300 7.052 ( 0.682 -0.609 1.330) 1.614 7.114 ( 2.672 1.812 -0.219) 3.236 7.205 ( 1.875 0.962 -0.092) 2.109 7.400 ( -0.294 3.478 4.176) 5.442 7.508 ( 2.794 -0.479 -3.852) 4.783 7.630 ( 2.640 3.486 1.106) 4.511 7.665 ( 3.394 -0.910 -2.762) 4.470 7.796 ( 1.572 1.282 1.091) 2.303 7.912 ( 0.388 0.782 -0.752) 1.152 8.067 ( -2.129 -1.617 4.906) 5.587 8.296 ( 4.426 2.498 -3.297) 6.058 8.634 ( 1.718 0.505 -0.489) 1.856 8.713 ( 9.273 5.150 0.216) 10.610 9.095 ( -0.343 -0.417 4.445) 4.478 9.158 ( -3.126 -0.651 -2.499) 4.054 9.408 ( 5.397 2.761 -7.589) 9.713 10.118 ( -14.425 -7.893 11.079) 19.827 10.311 ( -13.045 -8.390 -4.205) 16.071 10.713 ( -7.096 -5.303 7.584) 11.661 10.856 ( -5.350 1.653 5.065) 7.551 10.899 ( -3.615 -3.730 -3.812) 6.443 11.159 ( -6.845 -9.971 -2.596) 12.370 11.269 ( -6.495 1.500 1.677) 6.874 11.343 ( -2.649 -2.212 -2.386) 4.195 11.532 ( -4.216 2.443 0.428) 4.891 11.585 ( 2.945 -4.228 0.390) 5.167 11.667 ( 0.179 0.715 -4.759) 4.815 12.537 ( 1.931 0.595 9.322) 9.539 12.747 ( 5.573 4.241 -6.722) 9.707 13.001 ( 5.284 2.994 0.690) 6.112 13.268 ( -1.093 -0.907 0.472) 1.497 13.379 ( 1.478 1.767 2.389) 3.319 13.568 ( 7.834 3.334 -4.380) 9.574 13.988 ( 2.691 1.939 -1.678) 3.717 14.099 ( 2.878 1.286 2.185) 3.835 14.152 ( 4.939 3.178 -3.127) 6.654 ======================= Grid point 112 (29/43) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 7.303 0.781 4.605) 8.669 1.026 ( 1.483 1.062 0.113) 1.827 1.053 ( 9.524 3.964 1.674) 10.451 1.153 ( 5.752 3.449 0.512) 6.727 1.337 ( -1.742 2.591 -3.209) 4.477 1.492 ( -3.439 -1.606 -0.886) 3.898 1.550 ( 3.867 4.710 1.397) 6.252 1.593 ( -2.400 0.230 2.745) 3.653 1.734 ( 4.835 0.495 -5.444) 7.298 1.824 ( 2.816 1.067 -2.805) 4.116 1.932 ( 3.690 1.317 -0.728) 3.985 2.006 ( 6.577 4.102 3.827) 8.644 2.097 ( 2.054 0.432 0.267) 2.115 2.205 ( 2.565 1.923 0.329) 3.222 2.251 ( 3.942 -1.009 1.421) 4.310 2.308 ( -0.994 -0.693 3.127) 3.353 2.388 ( -0.978 2.450 1.991) 3.305 2.484 ( -1.097 0.692 1.171) 1.747 2.522 ( 1.409 2.915 1.468) 3.554 2.582 ( 2.956 0.535 -2.766) 4.084 2.638 ( 2.810 -0.512 -0.519) 2.904 2.794 ( 0.838 1.057 0.345) 1.392 2.845 ( -2.344 -2.083 -1.773) 3.602 2.891 ( 0.282 2.621 -3.577) 4.443 2.998 ( 3.773 -2.050 -6.487) 7.779 3.094 ( 1.835 -1.649 2.509) 3.519 3.170 ( 2.574 0.168 0.602) 2.649 3.205 ( 3.733 3.167 0.358) 4.909 3.296 ( 0.171 3.699 -0.831) 3.795 3.365 ( 4.008 1.690 -0.886) 4.439 3.489 ( -0.225 3.137 0.799) 3.245 3.541 ( 0.506 -0.779 0.193) 0.949 3.644 ( 3.118 3.149 6.760) 8.084 3.706 ( 3.520 1.613 -3.966) 5.543 3.792 ( -2.882 -1.054 -0.227) 3.077 3.876 ( -1.236 -2.502 2.261) 3.592 3.980 ( -2.720 -3.360 1.302) 4.515 4.008 ( 2.185 -0.786 -0.984) 2.522 4.142 ( -4.076 -1.781 1.144) 4.593 4.201 ( -2.061 3.112 -0.751) 3.808 4.259 ( 3.057 1.942 0.025) 3.622 4.387 ( 1.633 -0.503 0.424) 1.761 4.535 ( -1.905 -3.619 2.376) 4.730 4.630 ( -4.360 -1.833 -0.793) 4.796 4.710 ( -1.506 0.504 0.574) 1.688 4.721 ( -4.224 0.439 3.788) 5.691 4.763 ( -3.319 -2.021 0.998) 4.012 4.893 ( -2.703 -0.525 -2.347) 3.618 5.011 ( -2.578 -1.994 -5.212) 6.147 5.023 ( 1.640 0.252 1.004) 1.940 5.098 ( 1.728 -3.815 2.133) 4.700 5.185 ( -1.939 -0.634 -3.706) 4.230 5.320 ( -2.002 -0.400 -3.252) 3.840 5.360 ( 0.747 -1.587 2.091) 2.729 5.480 ( -2.437 -1.067 -1.904) 3.272 5.511 ( -0.243 -1.040 -0.879) 1.383 5.622 ( -2.845 0.927 2.454) 3.869 5.686 ( 0.025 -0.467 -0.265) 0.537 5.728 ( 1.858 1.490 1.122) 2.633 5.761 ( 0.276 0.601 -1.825) 1.941 6.044 ( -3.271 0.474 -0.231) 3.313 6.100 ( -0.411 -0.017 1.252) 1.318 6.141 ( 2.310 0.494 1.711) 2.917 6.149 ( 0.059 0.293 -0.763) 0.819 6.264 ( -1.823 -1.300 -1.337) 2.608 6.310 ( -2.219 -1.061 0.791) 2.583 6.432 ( -0.844 -2.620 -0.445) 2.789 6.506 ( -2.416 -1.913 0.500) 3.122 6.691 ( 1.201 2.884 -0.499) 3.164 6.778 ( -2.200 -1.602 -0.772) 2.829 6.811 ( -0.351 -1.629 1.788) 2.444 6.932 ( -0.595 0.033 -2.420) 2.493 7.041 ( -0.318 -1.047 1.260) 1.669 7.175 ( 0.791 1.623 -0.233) 1.821 7.272 ( 3.276 0.452 0.875) 3.420 7.424 ( -0.148 3.434 0.843) 3.539 7.572 ( 3.714 3.252 -1.646) 5.204 7.702 ( 4.116 0.808 -2.355) 4.810 7.751 ( 3.310 0.892 -1.819) 3.881 7.841 ( 1.721 2.065 0.337) 2.710 7.929 ( 1.353 1.806 -1.632) 2.785 8.056 ( 2.232 -0.825 4.266) 4.885 8.439 ( 5.092 3.231 2.687) 6.602 8.621 ( 0.010 -1.034 1.215) 1.595 8.848 ( -0.845 0.771 -0.273) 1.176 9.109 ( -2.155 1.322 7.347) 7.770 9.183 ( 7.154 4.118 -0.625) 8.278 9.453 ( -2.164 -3.068 -4.850) 6.133 9.807 ( -6.826 -5.382 8.266) 11.996 10.014 ( -9.501 -7.048 -10.006) 15.493 10.524 ( -7.674 -5.243 4.105) 10.161 10.695 ( -11.791 1.494 1.414) 11.969 10.826 ( -3.105 -8.322 -2.261) 9.166 10.972 ( -2.365 -3.449 -1.275) 4.371 11.150 ( -6.609 -0.375 1.075) 6.706 11.303 ( -0.378 -1.741 0.343) 1.814 11.489 ( -3.066 2.744 -0.812) 4.194 11.595 ( 1.761 -2.616 0.092) 3.155 11.655 ( -0.832 -0.669 -1.303) 1.685 12.583 ( 2.108 1.003 8.332) 8.653 12.859 ( 2.910 2.269 -5.462) 6.591 13.129 ( 4.792 2.872 0.507) 5.610 13.269 ( 1.011 0.149 0.876) 1.346 13.436 ( 2.225 2.033 1.047) 3.191 13.678 ( 2.918 0.542 -2.492) 3.876 14.029 ( 0.503 1.163 -0.684) 1.440 14.183 ( 4.140 1.368 2.670) 5.113 14.278 ( 4.154 3.059 -5.409) 7.475 ======================= Grid point 113 (30/43) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.003 -1.942 4.562) 4.959 1.075 ( 3.665 -0.918 -1.055) 3.922 1.193 ( 2.284 1.075 -3.293) 4.149 1.295 ( 1.467 3.357 -1.095) 3.824 1.345 ( 2.269 -0.045 3.266) 3.977 1.424 ( -0.903 0.768 -0.264) 1.214 1.525 ( -2.647 1.203 1.381) 3.219 1.658 ( 2.829 1.530 2.165) 3.877 1.790 ( -0.934 2.065 -0.144) 2.271 1.869 ( 1.725 -0.325 -2.363) 2.944 1.947 ( -1.154 -1.815 -2.492) 3.292 2.092 ( 1.891 0.459 0.280) 1.966 2.146 ( 1.098 2.068 0.418) 2.378 2.213 ( -0.140 -0.676 0.773) 1.037 2.275 ( -0.278 -1.355 0.255) 1.406 2.314 ( 0.541 -0.970 -2.833) 3.043 2.394 ( -0.324 0.594 1.479) 1.627 2.532 ( 2.387 3.113 3.986) 5.592 2.564 ( 0.655 1.259 -0.239) 1.439 2.641 ( 1.635 0.362 -1.237) 2.082 2.690 ( 2.201 1.914 -2.633) 3.929 2.797 ( -0.513 -1.201 -2.190) 2.550 2.874 ( 2.159 -0.592 -1.268) 2.573 2.949 ( 4.200 5.207 0.985) 6.762 3.084 ( 4.567 -0.666 -3.738) 5.939 3.116 ( 2.921 -0.550 2.001) 3.584 3.177 ( -0.654 -0.326 0.030) 0.731 3.281 ( 1.793 0.269 2.130) 2.797 3.336 ( -1.185 0.278 -0.239) 1.241 3.423 ( 2.664 2.495 0.344) 3.666 3.523 ( 0.676 -0.483 -0.692) 1.081 3.569 ( 1.596 4.718 -0.835) 5.050 3.668 ( -4.484 -1.924 0.254) 4.886 3.707 ( -7.624 -0.350 3.971) 8.604 3.723 ( -0.605 -3.047 -1.068) 3.285 3.829 ( 2.072 -0.932 5.635) 6.076 3.931 ( 3.101 0.790 -1.049) 3.367 4.055 ( 3.195 -0.688 0.573) 3.318 4.095 ( -0.546 0.755 2.316) 2.496 4.191 ( -1.412 1.656 0.895) 2.353 4.297 ( -0.040 -3.047 -0.873) 3.170 4.398 ( -1.654 1.061 0.429) 2.011 4.464 ( -4.260 -5.326 -3.777) 7.796 4.519 ( -1.641 0.751 -1.851) 2.585 4.621 ( -1.972 0.200 2.206) 2.965 4.720 ( -1.316 1.097 1.840) 2.514 4.742 ( -0.591 1.707 2.595) 3.162 4.858 ( -0.797 -0.396 -1.574) 1.808 4.974 ( 1.330 -1.722 -5.830) 6.223 5.047 ( 0.698 0.770 2.166) 2.402 5.090 ( 1.224 -2.614 -1.691) 3.345 5.175 ( 0.514 -0.724 -1.764) 1.975 5.277 ( -1.179 -0.960 -1.575) 2.190 5.365 ( -0.233 0.867 0.688) 1.131 5.410 ( -1.204 -3.362 -1.491) 3.870 5.492 ( -1.487 0.325 -0.814) 1.726 5.598 ( -0.654 0.727 2.688) 2.860 5.696 ( 0.776 0.368 0.932) 1.267 5.758 ( 0.492 0.765 1.188) 1.496 5.767 ( -0.847 -0.041 -2.395) 2.540 6.017 ( -0.955 2.164 -0.370) 2.394 6.093 ( -0.686 0.403 1.885) 2.046 6.156 ( 0.426 0.775 0.009) 0.885 6.199 ( 1.509 -0.937 -2.447) 3.023 6.230 ( -0.503 -0.428 0.182) 0.685 6.252 ( -1.376 -0.445 1.207) 1.884 6.414 ( 1.108 -1.693 0.659) 2.128 6.445 ( -1.733 -1.516 0.204) 2.311 6.711 ( -1.399 -0.221 -0.261) 1.440 6.748 ( -0.179 0.825 -0.583) 1.026 6.807 ( 0.695 0.445 -0.040) 0.826 6.912 ( -1.082 -0.768 -1.133) 1.744 7.029 ( 0.547 -1.235 0.526) 1.450 7.186 ( -0.329 0.372 -0.001) 0.497 7.302 ( 1.034 -0.661 -0.505) 1.327 7.453 ( -0.298 2.274 -0.970) 2.490 7.649 ( 0.111 3.438 2.535) 4.273 7.759 ( -0.358 -0.764 -2.289) 2.439 7.812 ( 2.828 0.022 -2.608) 3.847 7.894 ( 0.990 1.748 1.405) 2.451 8.023 ( 5.300 2.482 -2.445) 6.342 8.087 ( 1.764 -0.246 2.067) 2.729 8.504 ( 3.851 0.349 4.076) 5.618 8.633 ( 0.850 0.951 1.686) 2.115 8.780 ( -5.756 -0.771 -0.757) 5.857 9.076 ( -2.740 1.880 4.931) 5.947 9.263 ( -2.121 -0.828 -0.239) 2.289 9.446 ( 4.234 2.451 3.700) 6.134 9.706 ( 1.341 -8.973 5.656) 10.691 9.889 ( -2.401 0.415 -13.961) 14.173 10.357 ( -4.834 -2.165 2.111) 5.702 10.537 ( -5.814 0.556 0.394) 5.854 10.698 ( -1.990 -4.905 0.709) 5.341 10.923 ( -2.243 -0.084 -5.675) 6.103 11.087 ( -0.863 1.081 3.332) 3.608 11.287 ( 0.528 -1.528 0.116) 1.621 11.472 ( -1.401 1.386 -1.115) 2.264 11.594 ( 0.466 -1.331 -0.037) 1.411 11.640 ( -0.281 -0.024 0.148) 0.319 12.622 ( 1.109 0.752 7.152) 7.276 12.901 ( 0.575 0.387 -4.614) 4.666 13.209 ( 1.720 1.151 0.367) 2.102 13.288 ( 0.740 -0.084 1.198) 1.411 13.486 ( 1.054 1.666 -0.753) 2.110 13.704 ( 0.659 -0.928 -0.626) 1.299 14.041 ( -0.056 0.508 -0.214) 0.554 14.250 ( 1.948 0.754 2.248) 3.069 14.341 ( 0.784 0.804 -4.077) 4.229 ======================= Grid point 114 (31/43) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.886 -0.972 6.284) 6.420 1.082 ( -1.632 -1.937 -3.323) 4.178 1.132 ( -5.586 -5.550 2.974) 8.417 1.278 ( -2.086 1.963 0.323) 2.882 1.382 ( 0.631 1.629 -0.138) 1.752 1.448 ( -1.861 0.848 -2.578) 3.291 1.546 ( 2.271 3.059 0.616) 3.859 1.695 ( 1.841 -2.836 -2.445) 4.172 1.767 ( -2.731 -3.473 1.429) 4.643 1.834 ( -2.766 -0.115 2.059) 3.450 1.926 ( -0.260 0.201 -1.466) 1.502 2.088 ( -1.964 -0.114 0.077) 1.968 2.183 ( 0.848 -1.620 0.277) 1.849 2.196 ( -0.073 0.328 0.954) 1.012 2.258 ( -0.845 0.700 -2.244) 2.498 2.343 ( 2.877 1.736 -1.740) 3.784 2.394 ( 1.648 -2.469 1.143) 3.181 2.544 ( -5.208 0.870 1.439) 5.473 2.586 ( 0.743 0.213 -0.340) 0.845 2.643 ( -1.614 0.663 -1.704) 2.439 2.698 ( -0.766 -2.493 -4.503) 5.204 2.785 ( -0.108 -2.448 -0.442) 2.490 2.847 ( -3.059 0.978 0.646) 3.276 2.981 ( -3.778 -3.752 -1.637) 5.571 3.049 ( -7.085 -2.954 0.878) 7.726 3.145 ( 0.621 0.875 -0.565) 1.213 3.172 ( 0.784 -0.358 0.438) 0.967 3.280 ( -2.624 -1.481 1.814) 3.517 3.324 ( -0.739 1.331 0.246) 1.542 3.417 ( -2.716 0.859 0.252) 2.859 3.495 ( -1.676 -5.040 2.392) 5.826 3.552 ( -0.423 -0.429 1.344) 1.473 3.645 ( 2.690 0.539 0.632) 2.815 3.686 ( 0.939 2.926 2.857) 4.195 3.767 ( 5.005 1.868 -1.076) 5.449 3.836 ( 1.241 -0.039 1.556) 1.990 3.982 ( -0.672 -1.696 -0.586) 1.916 4.066 ( 0.084 -1.823 -2.003) 2.709 4.153 ( 1.597 -0.983 1.614) 2.474 4.198 ( 0.247 2.351 0.871) 2.519 4.270 ( 0.415 2.106 1.366) 2.544 4.306 ( -0.682 -0.034 -2.631) 2.718 4.420 ( -0.067 -0.760 3.982) 4.055 4.530 ( -0.829 2.008 -0.580) 2.249 4.640 ( 1.476 2.483 0.974) 3.049 4.691 ( -1.187 1.321 3.829) 4.221 4.773 ( 2.414 1.234 -0.233) 2.721 4.887 ( 2.145 0.014 -2.889) 3.598 4.960 ( 0.213 -3.538 -4.702) 5.888 5.068 ( 1.422 -0.750 -0.633) 1.727 5.119 ( 3.163 0.787 -5.517) 6.408 5.164 ( 0.157 -1.129 0.824) 1.407 5.258 ( -2.176 2.605 0.453) 3.424 5.370 ( 1.388 0.865 -0.043) 1.636 5.411 ( 0.979 0.876 -2.227) 2.585 5.485 ( 1.759 -1.115 0.076) 2.084 5.609 ( 0.689 0.866 1.482) 1.849 5.702 ( -1.453 0.022 1.931) 2.417 5.726 ( -0.464 -0.018 -0.752) 0.883 5.792 ( 0.271 0.732 -0.919) 1.206 6.008 ( -0.741 0.007 0.230) 0.775 6.109 ( 0.606 0.805 0.418) 1.091 6.139 ( -1.882 0.222 0.852) 2.078 6.170 ( -1.406 -1.428 0.732) 2.134 6.223 ( 1.883 -0.867 0.175) 2.080 6.295 ( 2.343 -0.044 -1.925) 3.032 6.424 ( 0.615 1.602 -0.826) 1.905 6.454 ( 2.868 1.079 0.155) 3.068 6.685 ( -0.151 -1.028 1.494) 1.820 6.736 ( -2.216 0.816 -0.377) 2.392 6.839 ( 0.096 3.488 -1.659) 3.864 6.894 ( 1.200 -2.677 0.531) 2.981 7.036 ( 1.449 -1.000 -0.135) 1.766 7.174 ( -0.399 -1.297 1.006) 1.689 7.314 ( 0.201 0.660 -2.016) 2.131 7.458 ( -1.518 2.120 -1.452) 2.985 7.643 ( -4.040 -1.478 4.527) 6.245 7.716 ( -1.921 -2.385 1.829) 3.568 7.772 ( -4.150 -0.524 -0.600) 4.226 7.916 ( 0.674 -0.242 0.509) 0.878 7.944 ( -4.011 -3.921 1.168) 5.729 8.239 ( 2.169 5.013 -9.112) 10.623 8.565 ( 1.027 -5.206 -1.446) 5.500 8.662 ( -0.997 2.874 -1.510) 3.396 8.736 ( 3.705 1.399 3.518) 5.297 9.066 ( 1.755 2.383 6.186) 6.858 9.220 ( -2.846 0.571 4.214) 5.117 9.470 ( -4.434 0.616 2.424) 5.091 9.663 ( 4.638 -5.319 2.778) 7.584 9.915 ( 3.718 0.178 -10.797) 11.420 10.359 ( 3.757 3.743 1.200) 5.438 10.515 ( 1.276 3.767 3.474) 5.281 10.688 ( 3.862 -0.705 0.448) 3.951 10.915 ( 0.720 2.121 -3.960) 4.550 11.116 ( 2.442 1.357 0.056) 2.794 11.292 ( 1.321 -0.802 -0.233) 1.563 11.465 ( -0.094 0.001 -0.454) 0.464 11.587 ( -0.659 0.450 0.579) 0.986 11.645 ( 0.483 0.396 -0.322) 0.703 12.632 ( -0.558 0.080 6.658) 6.682 12.892 ( -1.174 -1.004 -4.194) 4.469 13.210 ( -1.800 -0.929 0.252) 2.042 13.287 ( -0.410 -0.669 1.285) 1.506 13.503 ( -0.888 1.294 -2.277) 2.765 13.688 ( -0.597 -2.211 0.856) 2.445 14.039 ( -0.230 -0.254 -0.122) 0.364 14.258 ( -1.611 -0.186 2.150) 2.693 14.328 ( -1.683 -1.191 -3.545) 4.101 ======================= Grid point 115 (32/43) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -8.189 -2.945 7.157) 11.267 0.961 ( -4.788 -4.509 8.059) 10.402 1.022 ( -1.132 -3.980 -2.024) 4.606 1.268 ( -2.534 3.184 -2.447) 4.748 1.318 ( -8.196 -1.905 -4.430) 9.509 1.470 ( 3.354 0.810 0.285) 3.462 1.585 ( -1.818 -3.263 -2.023) 4.248 1.651 ( -0.796 -2.100 1.223) 2.558 1.680 ( -0.460 -2.692 -2.523) 3.718 1.786 ( -2.595 1.177 0.150) 2.854 1.887 ( -5.530 -3.343 2.262) 6.846 2.046 ( -2.253 -0.899 -0.461) 2.470 2.118 ( -3.409 -2.564 -2.035) 4.726 2.196 ( -3.982 -0.947 2.430) 4.760 2.253 ( -1.104 -1.748 1.201) 2.391 2.361 ( -1.998 0.330 0.345) 2.055 2.411 ( 2.032 -1.541 0.751) 2.658 2.455 ( 0.082 1.268 0.005) 1.271 2.557 ( -3.715 -1.094 -0.596) 3.918 2.591 ( -2.351 -1.755 -2.449) 3.822 2.633 ( -3.205 -1.709 -1.137) 3.806 2.767 ( 0.211 0.159 2.349) 2.364 2.816 ( 0.263 0.779 0.165) 0.838 2.887 ( -0.495 -2.845 -1.483) 3.247 2.950 ( -0.984 0.769 -1.436) 1.903 3.132 ( -1.185 -1.472 -0.660) 2.002 3.174 ( -0.146 -1.974 -0.487) 2.038 3.223 ( -4.343 0.621 -0.565) 4.424 3.266 ( -3.376 -0.978 -0.223) 3.522 3.369 ( -3.320 -0.644 -0.596) 3.434 3.480 ( -0.060 -0.734 2.742) 2.840 3.543 ( 2.108 -2.637 -1.302) 3.618 3.632 ( -3.153 0.470 3.066) 4.423 3.729 ( -1.744 -0.344 3.644) 4.054 3.766 ( -0.283 -1.406 -2.992) 3.318 3.905 ( 1.210 -0.944 -0.598) 1.647 3.994 ( 2.988 4.076 -0.492) 5.078 4.041 ( 0.203 -0.493 -0.837) 0.992 4.110 ( -1.904 -3.828 3.210) 5.346 4.210 ( -1.206 0.556 -3.405) 3.655 4.280 ( 0.233 1.745 -1.612) 2.387 4.376 ( 1.456 0.465 1.410) 2.080 4.481 ( 7.047 0.986 8.331) 10.956 4.565 ( 1.439 5.405 1.267) 5.735 4.703 ( 1.692 2.330 1.722) 3.355 4.720 ( 1.713 2.649 4.228) 5.275 4.837 ( 0.040 -0.373 0.578) 0.689 4.859 ( 2.570 0.355 -1.769) 3.140 4.986 ( 2.268 -1.939 -4.768) 5.625 5.061 ( 0.121 -1.120 -1.697) 2.036 5.173 ( 1.739 -1.705 -1.322) 2.771 5.190 ( 2.170 2.094 -7.834) 8.394 5.280 ( 1.440 2.691 1.076) 3.236 5.396 ( -1.013 1.760 0.178) 2.039 5.443 ( 1.385 1.545 -0.945) 2.280 5.527 ( 3.471 -1.352 -1.410) 3.983 5.633 ( 0.486 1.851 1.134) 2.225 5.675 ( -0.452 -0.603 1.082) 1.319 5.733 ( 0.056 0.773 -0.473) 0.908 5.758 ( -2.378 -1.521 -0.513) 2.869 6.037 ( 2.372 1.470 0.018) 2.791 6.100 ( -0.209 -0.082 0.937) 0.964 6.124 ( -0.963 -0.642 2.125) 2.420 6.152 ( 0.125 0.694 0.228) 0.741 6.251 ( 1.041 0.467 0.464) 1.232 6.340 ( 4.009 -1.200 -2.071) 4.669 6.454 ( -0.150 2.888 -2.822) 4.040 6.528 ( 2.511 1.432 -0.464) 2.927 6.669 ( -1.780 -0.490 1.144) 2.172 6.733 ( 2.918 0.327 1.491) 3.293 6.866 ( -1.557 4.053 -0.523) 4.373 6.899 ( 2.433 -2.630 -0.358) 3.601 7.054 ( 1.074 -0.391 0.081) 1.146 7.150 ( -0.299 -2.129 2.041) 2.965 7.286 ( -4.111 -1.391 -0.943) 4.441 7.445 ( -1.696 0.174 -1.110) 2.035 7.513 ( -4.644 1.712 3.631) 6.139 7.685 ( -0.223 -3.771 0.433) 3.802 7.711 ( -2.589 0.047 0.327) 2.610 7.863 ( -2.561 -1.973 -0.846) 3.342 7.915 ( -0.649 0.089 -0.093) 0.661 8.182 ( -6.049 -3.110 -7.383) 10.038 8.492 ( -6.534 -4.675 -2.241) 8.341 8.624 ( -0.006 -0.677 1.028) 1.231 8.818 ( 1.779 0.325 2.146) 2.806 9.106 ( -7.342 -1.792 6.994) 10.297 9.211 ( 4.083 4.286 -0.836) 5.978 9.391 ( -0.615 -2.559 -0.884) 2.777 9.837 ( 12.891 5.292 6.078) 15.203 9.999 ( 7.292 3.938 -8.442) 11.830 10.530 ( 8.536 5.059 2.313) 10.189 10.652 ( 6.375 7.415 9.701) 13.775 10.779 ( 5.981 1.448 -3.376) 7.019 10.990 ( 4.633 1.522 -1.573) 5.124 11.201 ( 4.920 2.773 -3.302) 6.542 11.311 ( 0.738 0.725 -0.264) 1.068 11.479 ( 2.932 -1.441 0.130) 3.270 11.581 ( -1.657 2.359 1.277) 3.153 11.660 ( 0.786 0.129 -1.738) 1.912 12.607 ( -1.824 -0.533 7.285) 7.528 12.834 ( -3.564 -2.402 -4.354) 6.118 13.130 ( -4.932 -2.653 0.360) 5.612 13.266 ( -0.802 -0.778 0.999) 1.499 13.482 ( -2.512 0.589 -2.835) 3.833 13.635 ( -2.287 -3.587 1.226) 4.428 14.026 ( -0.744 -0.880 -0.427) 1.229 14.191 ( -4.615 -1.371 2.662) 5.502 14.262 ( -3.677 -2.582 -4.660) 6.473 ======================= Grid point 116 (33/43) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -6.432 -4.665 11.782) 14.210 0.810 ( -8.039 -4.393 11.080) 14.377 0.949 ( -4.072 -1.606 -5.606) 7.113 1.078 ( -10.182 -6.686 -9.867) 15.676 1.276 ( -0.543 2.324 2.680) 3.589 1.414 ( -5.566 -4.606 -3.781) 8.155 1.563 ( 2.224 0.732 -0.878) 2.500 1.605 ( -5.389 -4.179 8.898) 11.211 1.679 ( -0.194 -1.552 0.112) 1.568 1.734 ( -1.022 2.908 4.232) 5.236 1.805 ( 1.602 0.117 -1.747) 2.373 1.965 ( -3.029 -2.408 -4.973) 6.301 2.059 ( -0.944 -2.800 0.494) 2.996 2.093 ( -3.858 1.840 -2.181) 4.799 2.198 ( -3.612 -3.180 -0.629) 4.853 2.330 ( -1.361 -1.634 2.269) 3.110 2.383 ( -2.817 -1.691 1.268) 3.521 2.469 ( -2.731 -0.793 -3.161) 4.252 2.533 ( 4.083 2.140 2.070) 5.053 2.592 ( 1.647 3.720 -2.848) 4.966 2.636 ( 4.034 -0.968 -0.434) 4.171 2.766 ( -1.979 0.642 1.604) 2.627 2.864 ( 2.859 0.870 1.411) 3.305 2.903 ( 2.792 -0.042 -0.202) 2.799 2.983 ( 2.777 1.065 -0.663) 3.047 3.075 ( -2.952 0.945 -0.638) 3.165 3.115 ( -1.558 -4.624 -2.204) 5.354 3.187 ( -3.348 0.653 -0.615) 3.466 3.203 ( -0.888 -0.597 0.372) 1.133 3.309 ( -2.841 -1.408 -5.103) 6.007 3.424 ( -4.497 0.175 5.555) 7.149 3.535 ( -1.998 -4.209 -2.343) 5.216 3.586 ( -1.216 -1.860 0.999) 2.436 3.621 ( -1.221 0.009 -3.175) 3.402 3.837 ( 2.226 3.688 3.759) 5.717 3.920 ( 2.337 -1.173 1.904) 3.234 4.020 ( -1.286 -3.044 4.048) 5.226 4.044 ( -0.322 1.360 -3.210) 3.501 4.081 ( 0.068 2.058 4.581) 5.023 4.182 ( -1.334 -0.420 -4.618) 4.825 4.310 ( 1.123 0.857 -4.662) 4.871 4.358 ( -2.371 -2.767 -0.572) 3.688 4.598 ( 5.633 1.352 7.834) 9.743 4.669 ( 1.921 5.214 3.967) 6.827 4.749 ( 2.958 0.568 6.292) 6.976 4.782 ( 1.753 0.788 1.384) 2.368 4.838 ( 0.127 1.231 -1.223) 1.740 4.935 ( 1.363 0.340 1.593) 2.124 4.975 ( 0.767 0.633 -1.841) 2.092 5.078 ( 1.739 -0.768 -1.645) 2.514 5.166 ( -0.292 -1.107 -6.017) 6.125 5.232 ( 1.437 0.407 -8.378) 8.510 5.326 ( 0.955 0.759 0.852) 1.488 5.367 ( -2.281 -0.328 1.217) 2.606 5.485 ( 1.081 1.056 -0.361) 1.554 5.551 ( 0.528 -0.600 -2.444) 2.571 5.664 ( 0.721 1.438 1.625) 2.286 5.674 ( 0.283 0.550 0.256) 0.669 5.717 ( -0.398 -0.922 -1.847) 2.103 5.754 ( 0.987 0.801 0.161) 1.281 6.073 ( 1.149 -0.034 0.912) 1.467 6.103 ( -0.759 0.745 2.101) 2.354 6.114 ( 0.477 0.267 0.878) 1.035 6.168 ( 0.266 0.125 0.091) 0.308 6.294 ( 3.196 2.788 1.144) 4.393 6.399 ( 3.104 -1.451 -3.100) 4.621 6.480 ( 0.748 2.069 -1.535) 2.683 6.554 ( 0.270 -0.237 -0.227) 0.425 6.622 ( -3.009 -0.769 0.172) 3.111 6.820 ( 4.419 1.389 1.424) 4.846 6.879 ( 0.410 1.521 -0.554) 1.669 6.917 ( 0.741 0.142 0.350) 0.831 7.054 ( -0.625 -0.981 1.081) 1.587 7.116 ( -1.462 -1.508 -0.353) 2.129 7.198 ( -2.029 -0.870 0.551) 2.276 7.405 ( -3.232 1.127 3.247) 4.718 7.509 ( -0.655 -0.229 -3.425) 3.494 7.611 ( -2.612 -2.264 0.785) 3.545 7.670 ( -1.256 -2.152 -1.066) 2.710 7.799 ( -2.292 -1.097 0.300) 2.559 7.908 ( -0.509 0.190 -0.137) 0.560 8.089 ( -0.562 -0.583 2.946) 3.056 8.314 ( -5.457 -3.259 -5.196) 8.209 8.632 ( -2.066 -1.524 -0.400) 2.598 8.701 ( -7.566 -4.795 1.163) 9.033 9.064 ( 2.471 1.607 4.580) 5.447 9.226 ( -2.177 -0.119 -5.675) 6.079 9.364 ( -1.743 -1.694 -3.827) 4.534 10.145 ( 11.290 7.015 10.265) 16.795 10.294 ( 15.636 8.151 -4.214) 18.129 10.736 ( 10.011 2.417 6.373) 12.111 10.779 ( 1.348 5.381 7.092) 9.003 10.963 ( 5.620 4.894 -5.234) 9.107 11.098 ( 9.795 1.267 1.461) 9.984 11.298 ( 0.574 2.003 -0.157) 2.089 11.367 ( 4.410 4.366 -3.970) 7.367 11.528 ( 2.988 -2.211 0.305) 3.729 11.580 ( -0.195 1.725 1.511) 2.301 11.666 ( -0.561 -0.270 -4.962) 5.000 12.557 ( -2.627 -1.823 9.028) 9.577 12.726 ( -5.203 -2.268 -6.272) 8.459 13.001 ( -5.310 -3.050 0.682) 6.162 13.261 ( 1.123 0.455 0.993) 1.566 13.427 ( -3.736 -0.276 -0.919) 3.857 13.526 ( -5.129 -5.167 -1.496) 7.432 13.986 ( -2.702 -1.488 -1.459) 3.412 14.100 ( -3.010 -1.363 2.117) 3.924 14.151 ( -4.765 -2.871 -3.051) 6.344 ======================= Grid point 118 (34/43) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 3.670 6.760 7.225) 10.553 0.960 ( 6.861 6.438 9.147) 13.122 0.992 ( 1.020 -0.694 -1.776) 2.163 1.203 ( 0.092 11.726 -6.403) 13.361 1.416 ( -1.429 4.332 -7.006) 8.360 1.438 ( 9.475 1.552 2.145) 9.838 1.530 ( 0.137 -1.106 -0.957) 1.469 1.592 ( -2.600 -0.965 2.738) 3.898 1.708 ( 1.731 2.205 -1.330) 3.102 1.797 ( 0.955 2.672 -0.485) 2.879 1.873 ( 6.065 4.102 3.107) 7.953 2.024 ( 0.086 7.215 -2.385) 7.599 2.069 ( 1.301 2.135 2.518) 3.548 2.180 ( 1.508 2.786 -1.620) 3.558 2.226 ( 0.385 1.085 2.368) 2.633 2.346 ( -0.828 1.619 1.385) 2.286 2.388 ( 0.269 0.619 2.289) 2.386 2.492 ( 2.461 1.326 0.829) 2.916 2.556 ( 0.225 0.496 -4.008) 4.045 2.575 ( -0.285 3.618 -1.756) 4.032 2.601 ( -0.563 -0.207 1.160) 1.306 2.765 ( 0.611 -1.302 1.177) 1.859 2.840 ( 1.627 -1.337 -0.472) 2.158 2.891 ( 0.881 -1.273 -2.796) 3.196 2.999 ( 3.068 -1.877 1.454) 3.879 3.045 ( -5.162 4.742 -2.395) 7.408 3.123 ( 0.723 0.628 0.294) 1.001 3.214 ( 0.768 2.226 -0.325) 2.377 3.296 ( 3.399 0.122 -1.960) 3.925 3.342 ( 1.089 5.450 -1.893) 5.871 3.519 ( 1.148 -0.296 3.877) 4.054 3.537 ( 1.839 2.508 1.730) 3.558 3.625 ( 2.394 3.737 -2.489) 5.088 3.656 ( 1.121 3.108 0.581) 3.355 3.817 ( -0.258 -2.587 2.166) 3.384 3.874 ( -1.808 -1.178 -0.030) 2.158 3.995 ( -3.064 -0.716 -0.426) 3.175 4.014 ( -1.179 0.526 2.610) 2.912 4.151 ( 3.681 -1.606 0.702) 4.077 4.215 ( 0.965 0.081 -3.552) 3.682 4.268 ( -2.351 1.021 -1.346) 2.896 4.371 ( 0.171 1.169 0.437) 1.260 4.505 ( -1.592 -6.385 6.586) 9.310 4.674 ( -1.882 -3.413 -1.168) 4.069 4.688 ( 1.104 -1.485 3.824) 4.248 4.773 ( -0.724 -1.332 3.546) 3.856 4.810 ( -2.723 -0.964 -1.576) 3.291 4.905 ( 1.116 -5.516 2.429) 6.129 4.948 ( -1.937 -1.744 -2.733) 3.777 5.040 ( -0.993 -0.052 -3.358) 3.502 5.114 ( -3.435 -0.074 -0.943) 3.563 5.208 ( -1.807 -1.643 -3.244) 4.061 5.304 ( -0.627 -2.189 -1.832) 2.922 5.401 ( -0.722 2.287 0.330) 2.421 5.464 ( -0.944 -3.588 -0.472) 3.740 5.526 ( 0.046 0.101 -1.207) 1.212 5.653 ( -0.708 -1.284 -0.084) 1.469 5.687 ( 0.943 0.212 0.716) 1.203 5.722 ( 0.562 2.243 0.274) 2.328 5.756 ( 0.607 -0.030 -1.698) 1.804 6.063 ( 0.096 -1.571 0.817) 1.773 6.104 ( 0.613 -0.168 0.315) 0.710 6.128 ( 0.967 0.564 1.270) 1.693 6.139 ( -2.116 -1.293 0.059) 2.481 6.282 ( -0.051 -2.278 0.295) 2.298 6.320 ( -1.095 -1.418 -0.586) 1.885 6.441 ( -3.440 -1.420 -2.093) 4.270 6.549 ( -1.798 0.036 1.467) 2.321 6.675 ( 2.632 1.235 -2.331) 3.726 6.758 ( -0.167 -4.112 2.370) 4.750 6.837 ( -3.183 -0.415 0.157) 3.214 6.943 ( 1.541 0.171 -1.889) 2.444 7.032 ( -1.138 -0.878 1.276) 1.922 7.154 ( 3.016 0.109 2.990) 4.248 7.247 ( 0.491 4.014 -0.727) 4.109 7.482 ( 3.074 0.825 -1.535) 3.533 7.531 ( -0.235 5.296 -2.250) 5.759 7.635 ( 2.365 -0.051 -0.076) 2.367 7.727 ( 3.399 3.903 1.524) 5.395 7.832 ( 0.590 1.959 -1.006) 2.280 7.930 ( 1.473 0.603 -0.618) 1.708 8.062 ( -4.023 2.807 -1.331) 5.083 8.436 ( 3.461 9.174 0.320) 9.810 8.618 ( -0.776 -1.075 1.375) 1.910 8.853 ( 4.451 4.592 1.420) 6.551 9.067 ( 2.202 2.189 2.016) 3.701 9.214 ( -2.425 2.802 -0.352) 3.722 9.407 ( 1.833 -4.216 -2.706) 5.334 9.893 ( -9.680 -12.736 9.999) 18.865 10.048 ( -5.652 -11.667 -7.168) 14.814 10.579 ( -4.575 -6.552 4.175) 9.016 10.778 ( -1.198 -7.391 1.015) 7.556 10.873 ( 2.233 -6.461 -0.768) 6.878 10.950 ( -8.221 -3.353 1.210) 8.960 11.238 ( -2.312 -5.095 2.451) 6.109 11.274 ( -4.941 -4.187 -4.922) 8.134 11.482 ( 2.551 -2.893 -1.065) 4.001 11.576 ( -2.609 0.789 1.660) 3.191 11.660 ( -0.640 -1.253 -2.135) 2.557 12.611 ( 0.854 4.796 9.061) 10.287 12.817 ( 3.751 2.924 -6.501) 8.055 13.098 ( 2.976 5.329 0.387) 6.116 13.263 ( 0.598 0.761 1.204) 1.545 13.447 ( -0.998 3.307 -1.221) 3.664 13.628 ( 4.118 2.558 -0.115) 4.849 14.041 ( 2.482 2.321 -1.377) 3.667 14.138 ( 0.320 3.180 2.102) 3.825 14.248 ( 3.475 4.534 -4.367) 7.191 ======================= Grid point 119 (35/43) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.781 -6.248 7.155) 9.531 1.016 ( 2.198 2.542 -2.743) 4.338 1.155 ( 7.178 4.638 4.179) 9.513 1.310 ( 0.142 6.523 0.493) 6.543 1.409 ( -2.330 5.251 -3.361) 6.656 1.454 ( -1.283 -0.571 -2.896) 3.219 1.535 ( -0.875 -0.215 0.390) 0.982 1.654 ( 1.520 0.307 2.069) 2.586 1.808 ( 5.886 3.969 -4.389) 8.347 1.870 ( 1.851 5.358 0.865) 5.734 1.941 ( -0.504 -0.054 -0.223) 0.554 2.069 ( 0.423 0.558 -1.507) 1.662 2.115 ( 1.400 0.896 3.290) 3.686 2.194 ( 0.853 0.205 -1.813) 2.015 2.263 ( 2.131 -0.446 1.592) 2.698 2.348 ( -1.981 0.566 -0.449) 2.109 2.415 ( -1.620 3.283 3.014) 4.742 2.531 ( -0.072 2.523 0.233) 2.535 2.561 ( 3.262 -1.545 -2.350) 4.307 2.607 ( 0.253 2.825 0.673) 2.916 2.669 ( 4.275 3.429 -0.282) 5.487 2.780 ( 1.001 0.075 -0.168) 1.018 2.857 ( -0.127 2.995 -2.422) 3.854 2.961 ( 6.193 2.946 1.223) 6.966 2.994 ( -1.099 2.991 -4.800) 5.761 3.075 ( 1.761 0.613 2.030) 2.757 3.152 ( 2.873 -1.136 0.357) 3.110 3.243 ( 0.254 1.039 1.147) 1.568 3.334 ( 3.246 -0.073 -3.377) 4.684 3.424 ( -0.284 3.326 1.926) 3.854 3.536 ( 0.341 -0.700 2.108) 2.248 3.570 ( 0.846 1.173 -1.593) 2.151 3.666 ( 1.554 -0.788 -1.974) 2.633 3.725 ( -0.318 0.128 5.753) 5.763 3.779 ( -0.229 -0.460 0.554) 0.756 3.850 ( -0.386 2.233 1.731) 2.852 3.915 ( -3.989 -2.020 -1.572) 4.739 4.014 ( 0.038 0.445 1.770) 1.825 4.123 ( -2.000 0.172 3.698) 4.208 4.221 ( 0.546 -2.111 -1.465) 2.627 4.280 ( -1.786 0.082 -0.520) 1.862 4.364 ( 1.966 -1.923 3.955) 4.817 4.459 ( 1.385 -2.247 -1.940) 3.276 4.584 ( -5.151 -3.315 -5.903) 8.507 4.643 ( -2.463 -2.019 0.120) 3.187 4.749 ( -0.955 1.039 1.470) 2.037 4.786 ( -1.222 1.734 2.978) 3.656 4.854 ( -0.027 -3.659 1.759) 4.060 4.917 ( 1.196 -4.860 -3.567) 6.146 5.017 ( -0.272 -1.061 -0.719) 1.310 5.079 ( -0.818 0.447 0.511) 1.063 5.155 ( -0.803 -1.989 -0.534) 2.211 5.256 ( -1.516 -2.932 -2.736) 4.287 5.377 ( -0.608 -3.711 -2.024) 4.270 5.435 ( -1.447 3.125 1.459) 3.740 5.534 ( -0.785 1.620 -0.084) 1.802 5.625 ( -1.294 -0.680 0.811) 1.672 5.700 ( -0.038 1.532 1.039) 1.851 5.760 ( 0.823 1.341 -1.454) 2.142 5.784 ( 0.526 1.986 -0.395) 2.092 6.053 ( -0.070 -0.436 -1.960) 2.009 6.083 ( -0.651 -1.387 0.202) 1.545 6.130 ( 1.779 -0.939 -1.450) 2.480 6.152 ( 1.173 0.054 2.582) 2.836 6.251 ( -1.171 0.312 0.479) 1.303 6.310 ( -2.025 -0.082 1.041) 2.278 6.363 ( -0.896 -3.056 -1.678) 3.600 6.503 ( -3.367 1.254 2.052) 4.138 6.699 ( 1.472 -4.060 1.460) 4.559 6.750 ( -0.341 1.842 -1.870) 2.646 6.802 ( -0.113 1.032 -2.135) 2.374 6.950 ( -0.262 -0.185 -1.338) 1.376 7.012 ( -1.295 0.043 2.183) 2.538 7.198 ( 1.689 -0.619 1.495) 2.338 7.258 ( -0.053 -0.950 1.677) 1.928 7.510 ( -1.122 4.144 -4.502) 6.221 7.660 ( 3.405 3.717 -1.322) 5.212 7.702 ( 5.988 1.302 -0.820) 6.183 7.796 ( -0.088 2.396 -1.979) 3.109 7.871 ( 2.735 0.703 0.695) 2.908 7.975 ( 2.037 0.088 1.149) 2.341 8.049 ( 0.909 3.979 -2.350) 4.710 8.496 ( -2.116 -0.898 5.226) 5.709 8.647 ( 1.465 4.559 2.010) 5.193 8.867 ( -3.432 -0.119 0.362) 3.453 9.139 ( -1.568 1.883 0.092) 2.452 9.242 ( 0.753 -5.366 -4.059) 6.770 9.335 ( 4.566 -1.253 4.056) 6.234 9.656 ( -4.750 -7.592 10.330) 13.672 9.957 ( -0.477 2.594 -9.025) 9.403 10.435 ( -6.378 -3.202 1.477) 7.288 10.658 ( -3.506 -6.270 -2.407) 7.577 10.706 ( -9.139 -2.639 3.081) 9.999 10.915 ( 2.352 -1.446 -2.716) 3.873 11.129 ( -4.974 -1.707 1.986) 5.621 11.197 ( 3.188 -8.469 -1.247) 9.135 11.506 ( 1.603 -1.254 -1.377) 2.458 11.536 ( -1.185 -0.577 -0.154) 1.327 11.633 ( -0.280 -1.743 0.171) 1.774 12.666 ( -0.648 5.477 8.080) 9.783 12.891 ( 1.864 1.310 -5.902) 6.326 13.187 ( 2.335 2.332 0.281) 3.312 13.288 ( 0.530 1.536 1.899) 2.500 13.472 ( 1.025 1.182 -2.257) 2.747 13.690 ( 1.203 0.704 1.219) 1.852 14.087 ( -1.350 4.063 -0.933) 4.382 14.195 ( 3.934 0.402 1.620) 4.273 14.322 ( 1.618 0.617 -3.739) 4.120 ======================= Grid point 120 (36/43) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.900 -7.290 7.923) 11.451 1.067 ( 1.271 -0.143 -4.315) 4.501 1.224 ( -3.413 0.801 1.979) 4.026 1.338 ( -1.397 0.300 4.113) 4.354 1.422 ( 0.384 4.980 -0.829) 5.063 1.472 ( -0.403 4.304 -2.993) 5.257 1.539 ( -1.152 1.094 -4.243) 4.531 1.673 ( 1.249 2.156 3.547) 4.335 1.812 ( -5.684 -2.875 0.531) 6.392 1.907 ( -0.132 3.742 1.301) 3.964 1.957 ( -2.847 3.104 -1.916) 4.627 2.096 ( 1.675 -1.035 -1.099) 2.255 2.133 ( 1.120 -0.855 0.702) 1.574 2.195 ( 0.994 -1.138 -1.455) 2.097 2.274 ( -0.899 -0.091 0.010) 0.904 2.320 ( 0.501 -0.116 0.018) 0.515 2.398 ( -2.444 2.178 0.750) 3.358 2.552 ( 2.369 -0.807 -0.483) 2.549 2.597 ( 3.089 -3.576 -4.273) 6.371 2.646 ( -1.562 4.192 1.110) 4.609 2.713 ( -0.967 -1.352 -3.897) 4.237 2.802 ( -2.223 3.551 0.996) 4.306 2.885 ( -0.812 1.412 -1.825) 2.446 3.027 ( -3.031 1.465 0.843) 3.470 3.067 ( 2.518 -1.504 -0.832) 3.049 3.115 ( 2.866 1.619 1.898) 3.800 3.165 ( 0.731 -0.469 -0.188) 0.888 3.264 ( 2.044 -0.297 1.543) 2.578 3.370 ( -1.228 -0.327 -0.593) 1.402 3.445 ( -0.710 -2.322 1.151) 2.687 3.479 ( -0.324 -2.997 0.645) 3.082 3.560 ( -1.002 -1.006 4.041) 4.284 3.641 ( -2.298 -0.245 -1.506) 2.758 3.729 ( -0.170 4.881 -0.652) 4.927 3.770 ( -3.778 3.132 1.730) 5.204 3.802 ( 1.015 -0.596 3.683) 3.867 3.970 ( -0.533 -0.960 2.476) 2.709 4.014 ( 4.861 0.957 -1.892) 5.303 4.123 ( 0.794 -1.289 4.003) 4.280 4.187 ( 0.672 -1.031 1.633) 2.044 4.272 ( 1.641 1.519 0.841) 2.389 4.350 ( -2.899 -4.919 -3.169) 6.530 4.426 ( -2.330 1.336 -2.666) 3.784 4.544 ( 1.497 1.284 -1.007) 2.214 4.623 ( 1.553 -0.568 -0.131) 1.659 4.739 ( -3.032 0.456 1.190) 3.288 4.760 ( -0.079 -0.091 1.034) 1.041 4.829 ( 1.886 -1.460 -4.404) 5.008 4.916 ( 1.619 -3.059 -0.110) 3.463 5.022 ( 1.497 -1.643 1.978) 2.975 5.089 ( 1.306 1.069 -2.215) 2.784 5.145 ( 0.646 -2.014 -1.005) 2.342 5.221 ( 2.503 -2.725 -1.282) 3.916 5.334 ( -0.008 -2.469 -0.455) 2.510 5.456 ( -1.135 4.604 0.939) 4.833 5.531 ( -2.157 2.584 -0.359) 3.385 5.603 ( -0.159 -0.151 1.205) 1.225 5.721 ( 0.293 1.917 0.421) 1.984 5.768 ( -3.030 0.273 0.084) 3.044 5.796 ( 0.871 1.989 -1.113) 2.440 6.032 ( -1.914 -0.273 -2.117) 2.867 6.092 ( 1.175 -0.742 -0.463) 1.464 6.129 ( 0.911 -2.460 0.125) 2.626 6.172 ( 0.926 -0.376 -0.772) 1.263 6.232 ( -3.294 0.552 0.640) 3.401 6.271 ( 0.787 1.037 1.251) 1.805 6.369 ( 2.903 -1.733 0.422) 3.407 6.483 ( -0.934 3.317 0.753) 3.527 6.676 ( 0.589 -3.577 3.510) 5.046 6.758 ( -0.557 1.970 -2.958) 3.597 6.826 ( 0.069 1.086 -3.671) 3.829 6.949 ( -0.061 -0.005 -1.748) 1.749 6.984 ( -1.178 1.084 3.547) 3.892 7.184 ( -1.679 -0.931 1.612) 2.507 7.277 ( 3.528 -2.068 0.876) 4.182 7.530 ( -2.199 4.791 -5.369) 7.524 7.689 ( -2.507 0.545 0.297) 2.583 7.725 ( -0.717 -1.688 0.439) 1.886 7.841 ( -0.546 2.519 -1.215) 2.850 7.888 ( -0.094 -1.916 0.792) 2.076 7.972 ( -1.479 -2.853 4.945) 5.898 8.193 ( 6.056 4.968 -9.367) 12.210 8.464 ( 2.802 -3.100 4.839) 6.393 8.707 ( 1.065 1.766 1.359) 2.470 8.779 ( -5.098 3.621 -2.015) 6.570 9.067 ( -1.744 -3.903 0.541) 4.309 9.209 ( 1.981 -1.198 0.469) 2.362 9.430 ( 4.674 -7.456 -1.574) 8.939 9.609 ( 0.231 2.615 14.834) 15.064 9.963 ( -5.338 5.764 -6.473) 10.179 10.343 ( 0.836 1.138 -0.075) 1.414 10.563 ( -3.156 1.266 -0.979) 3.539 10.622 ( 1.887 -2.495 1.394) 3.424 10.941 ( 0.194 2.200 -5.468) 5.897 11.058 ( 1.120 -4.663 0.969) 4.893 11.191 ( 4.532 -6.587 1.325) 8.104 11.490 ( -1.775 0.463 -1.579) 2.421 11.548 ( 2.522 -1.550 0.509) 3.003 11.620 ( 0.964 -1.763 -0.027) 2.009 12.694 ( -2.173 4.698 7.476) 9.093 12.908 ( -0.802 0.431 -5.519) 5.594 13.220 ( 0.006 0.009 0.286) 0.286 13.301 ( -0.675 1.090 2.170) 2.520 13.498 ( 1.197 -0.518 -3.726) 3.948 13.696 ( -0.838 0.235 2.568) 2.712 14.088 ( -2.773 3.788 -0.542) 4.726 14.253 ( 1.613 -0.509 1.689) 2.390 14.325 ( 0.171 -2.063 -3.465) 4.036 ======================= Grid point 122 (37/43) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 5.576 -3.601 7.094) 9.715 1.034 ( -4.409 -1.430 -1.339) 4.824 1.099 ( -8.846 0.624 4.550) 9.968 1.350 ( -0.475 1.338 1.351) 1.960 1.416 ( -2.066 0.406 0.148) 2.111 1.495 ( -4.036 5.175 -6.259) 9.069 1.549 ( 0.646 -1.113 -3.548) 3.774 1.615 ( -4.052 -5.254 -0.774) 6.680 1.740 ( -2.483 2.865 1.768) 4.183 1.867 ( -5.600 1.348 1.216) 5.887 1.946 ( -1.656 0.612 0.009) 1.765 2.080 ( -1.313 -0.565 -0.105) 1.434 2.130 ( -0.832 -1.640 -1.370) 2.293 2.216 ( 0.709 0.350 3.122) 3.221 2.240 ( 0.696 -2.749 -1.853) 3.387 2.358 ( -0.472 0.397 0.855) 1.054 2.424 ( 1.816 5.072 -0.343) 5.398 2.519 ( -6.065 -4.342 3.080) 8.070 2.589 ( -2.868 -0.269 -4.571) 5.403 2.614 ( 0.153 -1.034 -0.437) 1.133 2.661 ( -2.936 -0.690 -3.611) 4.704 2.775 ( -1.373 0.146 1.842) 2.302 2.871 ( -1.145 0.104 -0.993) 1.520 2.918 ( -8.073 -0.852 0.350) 8.126 3.007 ( -4.725 0.762 1.447) 5.000 3.134 ( 0.839 -3.331 -1.080) 3.601 3.139 ( -1.712 -2.776 -0.764) 3.350 3.275 ( -1.605 0.549 -1.301) 2.138 3.300 ( -2.474 -3.832 0.962) 4.662 3.435 ( 0.719 1.859 1.601) 2.557 3.463 ( -1.105 3.373 0.801) 3.639 3.552 ( -1.859 0.970 0.916) 2.288 3.664 ( 0.724 0.585 1.064) 1.414 3.735 ( -0.529 -0.523 4.207) 4.272 3.765 ( 0.750 1.030 -0.989) 1.613 3.872 ( 0.073 -1.875 -2.485) 3.114 3.927 ( 3.850 1.490 1.749) 4.483 4.047 ( -0.172 -2.036 0.919) 2.240 4.131 ( -0.547 1.044 -0.456) 1.264 4.217 ( -0.122 -1.103 -2.577) 2.806 4.302 ( -0.382 0.007 3.047) 3.071 4.330 ( 4.675 1.080 4.757) 6.757 4.413 ( 0.317 1.093 0.061) 1.140 4.581 ( 2.251 2.470 -1.949) 3.869 4.669 ( 2.636 -0.155 0.955) 2.808 4.730 ( 1.069 2.345 0.739) 2.681 4.801 ( 3.302 1.826 0.709) 3.839 4.842 ( -1.118 -3.401 -0.181) 3.585 4.899 ( 2.901 -1.491 -3.796) 5.005 5.039 ( 1.729 -1.529 -1.311) 2.654 5.107 ( 1.301 -1.757 -0.999) 2.403 5.163 ( 2.728 0.106 -1.030) 2.918 5.267 ( 2.877 -1.026 -1.995) 3.648 5.354 ( 4.197 0.076 0.804) 4.274 5.467 ( -1.534 0.439 -0.371) 1.638 5.518 ( -1.687 3.349 -0.248) 3.759 5.621 ( 1.539 0.475 0.416) 1.663 5.710 ( -2.884 0.327 0.537) 2.952 5.743 ( -0.036 1.205 0.018) 1.205 5.797 ( -2.687 -0.536 -0.727) 2.835 6.012 ( 1.005 1.259 -1.769) 2.392 6.101 ( 0.512 -0.191 -0.501) 0.742 6.124 ( 0.485 -1.269 0.112) 1.363 6.155 ( -1.053 -0.942 1.602) 2.136 6.239 ( 0.868 2.278 1.899) 3.090 6.291 ( 1.378 0.136 -2.615) 2.959 6.413 ( 3.503 -2.269 0.229) 4.179 6.528 ( 1.292 2.777 -0.478) 3.100 6.661 ( 0.998 -0.783 3.176) 3.420 6.749 ( -2.398 0.879 -1.699) 3.067 6.828 ( 1.319 -1.704 -1.326) 2.531 6.943 ( -1.180 2.063 -1.455) 2.787 7.010 ( 1.599 0.655 0.979) 1.986 7.150 ( -0.721 -0.203 3.840) 3.912 7.305 ( 0.985 -2.311 -0.283) 2.528 7.512 ( -4.077 2.411 -4.946) 6.849 7.612 ( -4.301 0.759 -0.965) 4.473 7.685 ( -3.432 -1.052 3.657) 5.124 7.792 ( -4.633 1.749 0.739) 5.007 7.873 ( -0.603 -2.494 -2.059) 3.290 7.930 ( -0.872 1.463 3.272) 3.688 8.186 ( -2.987 -8.946 -10.056) 13.787 8.513 ( 2.848 -0.110 2.536) 3.815 8.671 ( -5.293 -1.416 1.348) 5.642 8.829 ( 1.184 6.440 0.256) 6.553 9.106 ( 5.844 1.942 0.939) 6.229 9.239 ( -1.282 0.946 2.671) 3.110 9.356 ( -1.305 -7.544 0.012) 7.656 9.656 ( 7.726 1.157 9.702) 12.457 9.952 ( -0.282 1.764 -7.156) 7.376 10.454 ( 5.390 3.486 -0.105) 6.419 10.593 ( 5.528 4.022 3.399) 7.634 10.715 ( 6.257 3.828 0.254) 7.340 10.950 ( 0.121 -1.175 -2.686) 2.934 11.099 ( 6.855 -0.764 -2.055) 7.197 11.219 ( 5.119 -4.875 1.135) 7.160 11.468 ( -1.123 0.640 -1.379) 1.890 11.573 ( 1.702 -1.250 1.303) 2.481 11.633 ( 1.846 -0.889 -1.005) 2.282 12.681 ( -3.690 2.553 7.974) 9.150 12.876 ( -2.829 -0.225 -5.782) 6.441 13.188 ( -3.145 -0.869 0.209) 3.270 13.287 ( -1.607 0.339 1.812) 2.446 13.494 ( -0.383 -1.846 -3.874) 4.309 13.672 ( -2.320 0.686 2.817) 3.713 14.072 ( -2.963 3.103 -0.684) 4.345 14.219 ( -2.218 -3.802 1.875) 4.784 14.307 ( -1.570 0.046 -3.740) 4.057 ======================= Grid point 127 (38/43) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -2.381 -4.341 10.087) 11.237 1.058 ( -0.079 0.681 -6.451) 6.487 1.241 ( 3.062 3.520 3.708) 5.960 1.344 ( -0.231 -0.851 4.151) 4.244 1.433 ( -0.821 0.681 -4.728) 4.847 1.521 ( 0.373 0.749 -1.148) 1.420 1.618 ( 1.980 2.942 -1.102) 3.714 1.662 ( -0.182 3.751 1.936) 4.225 1.827 ( 4.294 -0.222 1.441) 4.535 1.933 ( -1.124 0.983 1.103) 1.856 2.002 ( 2.176 0.696 -2.927) 3.713 2.057 ( -0.737 1.759 -1.397) 2.364 2.135 ( 0.235 0.566 1.314) 1.450 2.189 ( -1.036 -0.750 -2.565) 2.866 2.259 ( 1.998 1.247 1.470) 2.776 2.328 ( -1.970 -1.993 3.157) 4.221 2.462 ( 2.014 -2.183 -1.695) 3.420 2.484 ( -2.020 0.861 -3.123) 3.818 2.556 ( -2.588 -2.321 -5.312) 6.349 2.668 ( 1.675 2.605 0.550) 3.146 2.721 ( 0.595 0.975 -0.445) 1.226 2.865 ( 3.698 5.696 0.616) 6.819 2.910 ( 2.443 2.805 -1.252) 3.924 3.021 ( 0.551 1.260 -2.393) 2.760 3.081 ( -0.596 2.651 0.405) 2.748 3.106 ( 1.297 2.883 0.849) 3.274 3.145 ( -0.069 -0.159 1.132) 1.145 3.259 ( -2.207 0.183 1.122) 2.482 3.309 ( 0.091 -4.201 0.428) 4.224 3.422 ( -0.069 -0.468 1.055) 1.156 3.481 ( 1.182 -1.111 1.700) 2.350 3.586 ( -0.568 0.126 2.603) 2.667 3.633 ( -0.379 -2.215 0.881) 2.414 3.766 ( 0.391 2.836 1.060) 3.053 3.783 ( 2.016 2.283 1.747) 3.511 3.872 ( -0.646 -3.350 1.436) 3.701 3.934 ( 3.357 4.410 -1.656) 5.785 4.015 ( -2.703 0.589 1.906) 3.359 4.112 ( -1.776 -3.534 3.040) 4.989 4.187 ( -0.948 -0.600 2.201) 2.470 4.230 ( -1.235 -1.772 2.411) 3.237 4.331 ( -0.065 -2.250 -2.642) 3.471 4.465 ( 3.217 2.643 -1.238) 4.343 4.544 ( -2.305 -0.202 -3.064) 3.840 4.601 ( -1.540 -2.494 -2.311) 3.732 4.744 ( -0.531 -3.823 2.265) 4.475 4.776 ( 1.419 1.382 -3.651) 4.153 4.808 ( -1.081 -0.409 -3.160) 3.365 4.876 ( -0.870 -0.644 2.979) 3.169 5.004 ( 0.168 0.341 2.162) 2.195 5.098 ( -1.076 1.411 -1.836) 2.553 5.112 ( -0.312 -2.188 -1.476) 2.658 5.197 ( -1.246 -2.466 -1.257) 3.035 5.311 ( -0.578 -1.622 0.417) 1.772 5.500 ( 0.483 1.816 0.591) 1.970 5.563 ( 0.523 0.879 1.511) 1.825 5.604 ( -0.088 -0.806 -0.406) 0.907 5.743 ( -0.071 1.626 -0.585) 1.730 5.776 ( 1.852 0.927 0.301) 2.093 5.815 ( -0.627 -0.017 0.997) 1.178 6.040 ( 1.873 0.285 -4.141) 4.554 6.069 ( -1.237 -0.315 -2.503) 2.809 6.110 ( -0.044 -0.656 1.800) 1.917 6.160 ( -0.357 0.415 -1.401) 1.504 6.261 ( 0.927 0.667 1.871) 2.192 6.286 ( 0.948 -1.400 -1.847) 2.504 6.329 ( -2.756 -0.892 3.613) 4.631 6.527 ( -0.278 0.496 -0.625) 0.845 6.623 ( -0.819 -2.323 4.350) 4.999 6.800 ( 1.500 2.784 -2.909) 4.297 6.841 ( 0.901 1.674 -2.952) 3.511 6.896 ( -2.124 -3.370 -2.377) 4.639 7.065 ( 1.765 3.135 2.950) 4.653 7.166 ( 1.609 -1.141 3.679) 4.175 7.230 ( -3.180 -2.052 1.165) 3.960 7.593 ( 1.135 3.272 -6.383) 7.262 7.685 ( 2.793 1.045 -2.777) 4.075 7.730 ( -0.353 -0.731 1.396) 1.615 7.844 ( -0.232 1.467 -0.203) 1.499 7.891 ( 2.434 1.887 0.511) 3.122 7.949 ( -0.294 -1.022 3.791) 3.938 8.193 ( 0.420 5.832 -8.459) 10.284 8.433 ( -2.220 -3.418 5.624) 6.945 8.706 ( -0.068 -0.239 0.361) 0.438 8.871 ( 0.460 1.712 -0.405) 1.818 9.008 ( -1.511 -7.678 -3.035) 8.393 9.210 ( -1.083 0.753 -2.950) 3.231 9.318 ( -0.833 -2.017 1.408) 2.597 9.637 ( 0.707 2.669 17.662) 17.876 10.053 ( 4.570 6.067 -4.699) 8.931 10.375 ( -3.505 -3.972 -2.326) 5.786 10.558 ( 0.287 -2.473 7.164) 7.585 10.618 ( -2.701 -4.042 -5.382) 7.252 10.932 ( -1.709 2.143 -2.098) 3.452 11.023 ( 1.542 -5.512 -5.192) 7.728 11.097 ( -3.224 -1.849 3.633) 5.197 11.500 ( 1.332 0.624 -0.608) 1.591 11.533 ( -1.384 -0.280 -0.373) 1.461 11.594 ( -0.701 -1.515 -0.120) 1.674 12.749 ( 0.967 2.061 8.861) 9.149 12.917 ( 0.798 0.968 -7.311) 7.418 13.218 ( 0.419 0.744 0.440) 0.961 13.317 ( 0.569 0.926 3.039) 3.228 13.482 ( -0.317 -0.027 -4.907) 4.918 13.704 ( 0.517 0.546 3.556) 3.635 14.164 ( 2.608 2.502 -1.257) 3.826 14.213 ( -0.721 1.502 1.475) 2.225 14.302 ( -0.633 -2.005 -2.930) 3.606 ======================= Grid point 131 (39/43) ======================= q-point: (-0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -5.517 3.842 6.271) 9.194 0.945 ( -6.527 7.335 2.639) 10.167 1.033 ( -3.430 6.559 1.241) 7.505 1.201 ( 0.680 8.120 -4.150) 9.144 1.271 ( -3.127 -0.634 2.526) 4.070 1.499 ( -0.842 4.465 -0.294) 4.553 1.530 ( 2.929 -0.640 -2.912) 4.179 1.615 ( 3.748 -2.640 -0.756) 4.646 1.715 ( -4.471 3.179 -2.237) 5.925 1.796 ( -4.288 3.485 -0.424) 5.541 1.876 ( -5.205 5.224 4.279) 8.526 2.016 ( 0.506 4.412 -1.944) 4.847 2.093 ( -2.437 4.331 0.879) 5.047 2.150 ( -2.933 2.884 0.511) 4.145 2.257 ( -1.415 2.115 0.068) 2.546 2.336 ( 1.425 0.414 1.239) 1.933 2.401 ( 2.046 0.801 1.670) 2.760 2.459 ( 0.923 -2.202 3.323) 4.092 2.514 ( -0.929 3.361 -1.294) 3.719 2.571 ( -1.815 2.950 -1.555) 3.796 2.663 ( -0.615 -0.003 -3.482) 3.536 2.746 ( -0.676 -0.637 2.611) 2.772 2.846 ( -0.834 -1.399 -0.051) 1.630 2.902 ( 1.598 -0.025 -4.300) 4.588 3.008 ( -6.377 -3.382 0.118) 7.219 3.078 ( 1.892 5.064 -4.993) 7.359 3.139 ( 1.034 0.121 -0.940) 1.403 3.208 ( -1.566 2.216 0.605) 2.780 3.242 ( -1.246 1.097 1.636) 2.331 3.343 ( -1.951 3.846 0.545) 4.346 3.469 ( -1.834 3.754 2.447) 4.842 3.573 ( 1.180 0.225 1.272) 1.750 3.630 ( -1.353 1.806 0.669) 2.354 3.670 ( -1.028 3.368 -2.374) 4.247 3.792 ( -0.848 -1.174 1.919) 2.404 3.916 ( 2.234 -0.334 -1.971) 2.998 3.975 ( -0.393 -2.224 1.475) 2.697 4.075 ( 0.884 2.404 2.026) 3.266 4.114 ( -2.637 0.561 0.535) 2.748 4.202 ( -1.516 0.290 -1.888) 2.439 4.237 ( 4.892 -2.283 -1.084) 5.506 4.395 ( -0.392 0.715 -0.501) 0.958 4.561 ( 2.003 -5.166 2.817) 6.216 4.594 ( -3.301 -4.597 5.712) 8.041 4.694 ( 2.415 -4.124 2.669) 5.474 4.721 ( 3.465 -3.242 5.052) 6.930 4.824 ( 1.257 0.416 -1.574) 2.056 4.891 ( 1.155 -3.204 -1.126) 3.588 5.000 ( -0.453 0.800 -1.843) 2.060 5.062 ( 2.175 -1.123 -5.197) 5.745 5.158 ( 0.833 0.909 -2.282) 2.593 5.213 ( 3.033 -1.254 -4.788) 5.805 5.285 ( -0.323 -3.076 -1.641) 3.501 5.402 ( -1.716 0.841 2.286) 2.980 5.454 ( 0.570 -2.278 -1.389) 2.729 5.553 ( 0.972 0.750 -2.696) 2.963 5.616 ( 1.754 -1.755 3.466) 4.263 5.692 ( -2.330 0.615 0.957) 2.593 5.715 ( 1.422 0.784 -1.288) 2.072 5.754 ( -0.429 0.144 -0.630) 0.776 6.050 ( 1.682 -2.318 1.239) 3.120 6.098 ( 0.107 -0.264 1.340) 1.370 6.121 ( -0.784 0.283 1.902) 2.077 6.144 ( 0.774 -1.161 -0.343) 1.437 6.268 ( -0.678 -0.596 -0.174) 0.920 6.376 ( 5.403 -0.035 -3.728) 6.565 6.427 ( -1.640 -3.304 -0.047) 3.689 6.558 ( 1.071 -0.461 -0.532) 1.282 6.638 ( -0.803 0.439 1.853) 2.067 6.799 ( 0.344 -2.510 -0.485) 2.580 6.818 ( 1.321 -1.849 0.538) 2.336 6.940 ( -0.992 1.094 -0.827) 1.693 7.048 ( 1.230 -0.956 -0.503) 1.637 7.172 ( -1.386 2.655 0.792) 3.098 7.242 ( -2.355 3.498 0.428) 4.239 7.412 ( 0.353 2.976 4.346) 5.279 7.500 ( -2.475 -3.226 0.493) 4.096 7.672 ( -2.287 4.078 -3.068) 5.592 7.745 ( -3.354 1.746 0.634) 3.834 7.832 ( 0.034 3.325 -1.536) 3.662 7.904 ( -0.436 0.067 0.275) 0.520 8.086 ( 2.196 3.073 -2.184) 4.363 8.437 ( -3.214 9.693 0.174) 10.214 8.634 ( 0.205 -0.494 -0.203) 0.573 8.858 ( -2.944 4.798 0.863) 5.695 9.034 ( -0.877 -1.530 4.984) 5.287 9.191 ( 2.149 1.282 2.236) 3.356 9.437 ( -2.863 -1.102 -5.843) 6.600 9.900 ( 7.844 -8.895 6.548) 13.547 10.078 ( 5.291 -12.594 -6.735) 15.230 10.605 ( 5.007 -8.182 3.429) 10.188 10.657 ( 3.385 -7.423 6.250) 10.277 10.896 ( -1.931 -4.225 1.271) 4.816 11.051 ( 3.855 -6.710 -8.493) 11.490 11.174 ( 7.185 -2.861 3.158) 8.354 11.293 ( 1.331 -4.267 -1.379) 4.678 11.471 ( 3.559 -0.127 0.048) 3.561 11.579 ( -2.056 -2.924 1.434) 3.851 11.667 ( 0.608 -0.912 -2.799) 3.006 12.612 ( -1.268 4.095 9.288) 10.230 12.809 ( -3.234 3.784 -6.109) 7.881 13.095 ( -2.974 5.101 0.593) 5.934 13.270 ( -0.889 1.069 0.664) 1.540 13.424 ( 0.576 2.318 0.568) 2.455 13.658 ( -3.757 3.496 -2.543) 5.727 14.037 ( -1.164 3.075 -1.197) 3.499 14.137 ( -2.113 1.999 2.389) 3.764 14.245 ( -2.804 4.771 -4.101) 6.888 ======================= Grid point 139 (40/43) ======================= q-point: (-0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -1.264 -2.571 3.148) 4.256 1.072 ( -2.040 -0.767 -4.887) 5.351 1.188 ( -4.119 5.674 -1.911) 7.267 1.271 ( -3.566 5.905 5.101) 8.579 1.374 ( -2.128 7.767 4.150) 9.059 1.447 ( 3.148 -1.896 -0.871) 3.777 1.516 ( 2.988 -3.285 0.334) 4.453 1.577 ( -3.489 2.952 1.639) 4.855 1.826 ( -0.877 3.279 -6.054) 6.941 1.872 ( -1.310 4.284 1.062) 4.604 1.978 ( -0.679 1.021 -1.823) 2.198 2.057 ( -2.905 -0.439 0.718) 3.025 2.131 ( 1.835 1.795 -0.288) 2.583 2.204 ( -1.195 0.816 0.322) 1.482 2.286 ( -0.528 -3.373 -1.935) 3.925 2.341 ( -1.628 2.636 1.674) 3.521 2.412 ( 2.243 2.892 -0.472) 3.690 2.463 ( -3.144 1.852 5.789) 6.843 2.555 ( -0.800 0.720 0.426) 1.157 2.643 ( -0.947 3.914 -2.603) 4.795 2.662 ( -0.329 1.330 -2.078) 2.489 2.824 ( -4.360 0.241 1.894) 4.760 2.850 ( -1.179 2.265 -3.366) 4.225 2.899 ( -0.505 3.581 0.332) 3.632 3.082 ( -3.600 2.819 -3.195) 5.578 3.112 ( 0.015 0.040 -1.957) 1.957 3.153 ( -3.037 -0.876 -1.440) 3.473 3.256 ( -1.055 -0.402 2.199) 2.472 3.289 ( -6.437 1.900 1.260) 6.829 3.434 ( 2.188 3.272 0.774) 4.012 3.489 ( -0.704 1.431 -0.071) 1.596 3.563 ( 1.480 0.456 -0.141) 1.555 3.634 ( -2.738 -1.359 4.085) 5.102 3.732 ( 3.463 -1.012 -0.091) 3.609 3.772 ( -2.690 2.457 1.855) 4.089 3.859 ( 2.885 -2.159 -1.013) 3.743 3.954 ( 4.022 -1.051 -1.921) 4.580 4.084 ( 0.964 3.206 1.034) 3.504 4.111 ( 0.788 -0.550 2.656) 2.825 4.154 ( 0.208 0.071 -0.956) 0.981 4.294 ( -4.799 1.532 1.469) 5.247 4.393 ( 0.767 -1.265 1.004) 1.788 4.469 ( 0.939 -6.567 -0.540) 6.656 4.559 ( 3.226 -3.878 0.636) 5.085 4.611 ( 1.240 -5.026 4.085) 6.594 4.669 ( -0.960 -1.848 2.111) 2.965 4.772 ( 3.871 1.416 0.416) 4.143 4.856 ( 1.023 -1.382 -3.321) 3.740 4.992 ( 0.586 -0.059 -4.901) 4.936 5.016 ( -0.261 -1.136 -0.971) 1.517 5.149 ( 1.752 -0.859 -4.049) 4.495 5.175 ( -0.343 1.253 0.030) 1.299 5.258 ( 0.475 -3.255 -2.560) 4.168 5.368 ( 1.278 -4.771 -1.057) 5.051 5.468 ( 0.343 3.154 0.130) 3.175 5.533 ( 2.438 2.234 -1.167) 3.507 5.586 ( 0.291 -0.579 3.555) 3.613 5.705 ( 0.457 0.706 0.350) 0.911 5.756 ( -1.250 2.042 1.951) 3.089 5.765 ( -1.170 0.927 -1.095) 1.851 5.983 ( 1.782 -1.978 0.526) 2.714 6.073 ( 0.045 -3.184 2.631) 4.131 6.129 ( -1.433 0.329 -0.651) 1.608 6.174 ( -2.371 0.670 -0.241) 2.475 6.267 ( 2.767 -0.987 -1.444) 3.274 6.287 ( 2.518 0.682 -1.493) 3.006 6.431 ( -0.374 -0.067 0.610) 0.719 6.511 ( 3.233 0.556 -0.916) 3.406 6.667 ( -2.781 -1.530 2.162) 3.841 6.754 ( 1.780 -0.557 -1.060) 2.145 6.803 ( 0.014 -0.893 0.381) 0.971 6.945 ( 0.893 -1.049 -1.448) 1.999 7.034 ( 0.215 1.778 -1.033) 2.068 7.193 ( 0.321 1.435 0.447) 1.537 7.310 ( -0.631 0.750 -1.261) 1.598 7.432 ( -0.695 1.221 3.001) 3.313 7.550 ( -5.068 -0.918 3.712) 6.349 7.763 ( -1.357 1.236 -1.603) 2.437 7.810 ( -3.225 1.728 -0.132) 3.661 7.858 ( -0.290 3.019 -3.051) 4.303 7.962 ( -4.393 1.730 0.824) 4.793 8.095 ( -0.890 2.437 -2.166) 3.380 8.521 ( 1.741 2.613 1.746) 3.592 8.655 ( -0.497 3.060 2.541) 4.009 8.819 ( 4.809 -1.303 1.525) 5.210 9.027 ( 0.711 -5.054 7.789) 9.312 9.213 ( -3.860 -2.941 1.985) 5.243 9.416 ( 0.271 -2.026 -3.674) 4.204 9.820 ( 0.582 3.852 1.588) 4.207 9.933 ( 2.561 -0.217 -11.058) 11.353 10.426 ( 7.143 -5.373 2.940) 9.410 10.530 ( 2.830 -5.634 4.844) 7.951 10.832 ( 8.816 -1.978 -1.320) 9.132 10.917 ( -0.020 -3.092 -5.744) 6.523 11.046 ( 1.717 -4.645 2.769) 5.674 11.249 ( -1.790 -5.316 -0.791) 5.665 11.452 ( 0.029 0.789 0.134) 0.801 11.579 ( -1.188 -2.535 0.877) 2.934 11.632 ( 0.975 -2.274 -1.023) 2.677 12.666 ( 0.693 5.168 8.462) 9.940 12.887 ( -2.035 1.711 -5.966) 6.532 13.183 ( -2.399 2.221 0.646) 3.333 13.302 ( -0.372 2.310 0.784) 2.467 13.446 ( -1.521 -0.436 0.350) 1.621 13.721 ( -0.679 1.964 -1.732) 2.706 14.071 ( 1.212 3.983 -0.693) 4.220 14.209 ( -3.963 0.118 2.569) 4.725 14.313 ( -1.538 0.633 -3.978) 4.312 ======================= Grid point 140 (41/43) ======================= q-point: (-0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 1.394 0.953 6.293) 6.516 1.042 ( 0.591 0.852 -7.479) 7.551 1.163 ( -6.111 6.962 4.429) 10.268 1.283 ( -3.826 4.458 2.998) 6.595 1.347 ( -0.827 2.899 -0.398) 3.041 1.453 ( -0.553 -2.428 -0.388) 2.521 1.527 ( 2.636 -2.135 0.535) 3.434 1.689 ( 4.647 5.035 -1.095) 6.939 1.784 ( -5.409 2.972 -2.384) 6.616 1.869 ( -5.855 4.283 1.317) 7.373 1.941 ( -2.552 -0.439 -0.231) 2.599 2.042 ( 1.625 0.449 0.262) 1.707 2.181 ( -0.309 3.054 -3.341) 4.537 2.203 ( 0.888 -1.374 -0.344) 1.672 2.255 ( -0.828 0.765 0.818) 1.393 2.344 ( 0.935 0.175 -0.372) 1.021 2.418 ( 0.123 1.039 4.178) 4.307 2.499 ( -1.133 2.453 -0.282) 2.716 2.557 ( 1.852 0.591 -1.697) 2.580 2.655 ( -4.251 1.843 -1.440) 4.852 2.697 ( -0.424 5.006 -3.474) 6.107 2.758 ( 0.986 2.505 1.687) 3.177 2.839 ( -4.216 0.796 1.129) 4.437 2.941 ( 1.790 3.089 -1.295) 3.798 3.001 ( -5.565 5.133 -1.735) 7.767 3.124 ( 1.021 0.116 -1.526) 1.840 3.165 ( 3.180 0.682 -1.888) 3.760 3.248 ( -1.140 3.570 2.689) 4.613 3.267 ( 0.785 1.900 0.203) 2.066 3.424 ( -4.202 1.852 2.471) 5.215 3.533 ( 0.295 -0.202 0.703) 0.789 3.576 ( -1.394 0.280 4.632) 4.846 3.610 ( 2.833 -0.983 -3.748) 4.800 3.712 ( -2.863 0.312 4.538) 5.375 3.798 ( 2.670 0.509 -0.551) 2.773 3.886 ( 0.212 -4.209 0.096) 4.216 3.957 ( -1.060 1.822 -4.340) 4.825 4.082 ( -1.801 1.062 1.072) 2.350 4.158 ( 3.614 -0.603 -2.379) 4.369 4.209 ( -0.909 0.366 3.814) 3.938 4.222 ( 0.195 1.323 -1.689) 2.154 4.357 ( -1.436 -4.685 2.142) 5.348 4.427 ( 1.100 -3.326 3.973) 5.297 4.519 ( -0.221 -2.970 2.059) 3.621 4.624 ( 3.332 -2.798 0.696) 4.406 4.668 ( 1.674 -1.259 4.678) 5.126 4.803 ( 0.629 -2.908 0.103) 2.977 4.883 ( 0.964 1.046 -2.308) 2.711 4.998 ( -0.140 -1.660 -6.923) 7.120 5.049 ( 3.722 1.625 -1.824) 4.452 5.142 ( -0.048 -1.796 -6.659) 6.897 5.186 ( 1.163 -1.383 -0.526) 1.882 5.217 ( -0.488 -3.258 0.693) 3.366 5.353 ( 1.689 -2.329 -1.325) 3.168 5.454 ( -3.050 0.327 -0.401) 3.094 5.560 ( -1.894 -0.353 -1.980) 2.763 5.600 ( 1.305 -0.328 3.315) 3.577 5.704 ( -1.042 -0.098 2.244) 2.476 5.727 ( -1.373 1.219 -0.836) 2.017 5.783 ( 0.058 1.681 0.415) 1.732 6.009 ( 0.720 -1.703 1.830) 2.602 6.071 ( 3.893 -1.349 0.838) 4.204 6.119 ( -0.471 0.967 -0.078) 1.078 6.162 ( -0.501 1.319 0.962) 1.708 6.268 ( -1.554 -0.493 -1.289) 2.078 6.331 ( 1.852 -3.206 -0.612) 3.753 6.406 ( -0.881 0.712 -3.974) 4.132 6.515 ( -1.194 -3.041 0.633) 3.327 6.660 ( 2.001 1.671 2.941) 3.930 6.741 ( -2.208 -2.271 -0.895) 3.291 6.800 ( 1.690 -0.322 -0.288) 1.745 6.948 ( 0.032 -0.820 -0.751) 1.113 7.046 ( -0.906 0.916 -1.266) 1.806 7.196 ( -1.561 0.329 1.368) 2.101 7.305 ( 0.025 0.701 -2.091) 2.205 7.431 ( 0.198 -0.398 2.195) 2.240 7.546 ( 1.020 7.715 6.637) 10.228 7.733 ( -1.760 -0.635 2.121) 2.828 7.762 ( -3.921 3.222 -2.521) 5.666 7.903 ( -0.179 3.152 -1.645) 3.559 7.930 ( -0.802 2.000 0.699) 2.265 8.157 ( 4.578 2.645 -7.846) 9.462 8.569 ( 0.714 1.344 -1.838) 2.387 8.666 ( -1.968 3.378 0.528) 3.945 8.821 ( -1.995 -5.145 5.233) 7.605 9.078 ( 6.447 -2.493 7.167) 9.957 9.123 ( -0.031 -1.062 4.183) 4.316 9.412 ( 1.048 -0.366 -3.601) 3.769 9.798 ( -4.579 -1.870 -0.299) 4.955 9.954 ( -0.397 1.336 -9.813) 9.911 10.424 ( 0.740 -8.448 1.730) 8.655 10.523 ( 2.918 -6.796 8.822) 11.512 10.774 ( -3.538 -4.758 -0.304) 5.937 10.932 ( 1.548 -4.890 -5.710) 7.676 11.110 ( 5.341 -3.750 1.298) 6.654 11.236 ( 6.009 -0.818 -2.260) 6.472 11.486 ( 0.578 0.219 0.696) 0.931 11.531 ( 0.808 -0.594 0.260) 1.036 11.637 ( 1.575 -1.576 -0.320) 2.251 12.672 ( -4.170 1.855 7.969) 9.184 12.882 ( -1.015 2.771 -5.523) 6.262 13.183 ( -0.682 3.222 0.545) 3.338 13.300 ( -1.951 1.502 1.025) 2.667 13.454 ( 2.233 0.757 -0.860) 2.510 13.712 ( -2.422 1.833 -0.705) 3.118 14.080 ( -4.156 0.851 -0.494) 4.271 14.198 ( 2.055 3.713 1.652) 4.554 14.310 ( -0.263 1.563 -2.818) 3.233 ======================= Grid point 145 (42/43) ======================= q-point: (-0.43 0.57 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.850 -2.549 5.450) 6.294 1.055 ( -1.087 -4.755 -7.839) 9.233 1.267 ( 2.261 3.622 -1.338) 4.475 1.349 ( 3.737 3.295 2.196) 5.444 1.370 ( 1.630 0.485 2.741) 3.226 1.445 ( 0.599 0.789 1.645) 1.920 1.477 ( -1.080 1.907 0.242) 2.205 1.702 ( -4.407 3.018 3.467) 6.368 1.810 ( 2.300 1.731 -0.922) 3.023 1.909 ( 3.314 1.141 1.061) 3.662 1.957 ( 1.741 2.635 -2.606) 4.095 2.069 ( -0.556 -4.220 0.224) 4.263 2.143 ( -1.984 1.293 0.072) 2.369 2.229 ( 0.117 0.439 -2.746) 2.783 2.285 ( 1.454 0.140 -0.144) 1.468 2.322 ( 0.742 0.479 -1.575) 1.805 2.417 ( -0.434 2.008 -1.561) 2.581 2.524 ( -2.889 -2.529 2.341) 4.497 2.551 ( 0.259 -1.516 -0.015) 1.538 2.666 ( 1.328 3.163 -0.883) 3.542 2.721 ( -1.887 1.033 -3.040) 3.724 2.817 ( 1.932 2.175 -1.326) 3.197 2.865 ( 2.428 -0.431 -0.369) 2.494 3.026 ( -2.918 1.677 1.995) 3.913 3.071 ( 2.220 -1.236 -2.574) 3.617 3.153 ( 1.690 -0.837 -1.285) 2.282 3.162 ( 0.010 -1.358 -0.543) 1.463 3.291 ( -0.904 -0.403 0.269) 1.026 3.343 ( 1.972 0.079 2.104) 2.885 3.426 ( -0.238 1.175 2.100) 2.418 3.485 ( -2.462 -4.159 0.011) 4.833 3.571 ( 0.314 1.163 5.163) 5.301 3.630 ( 2.745 0.190 -1.083) 2.956 3.678 ( -0.544 2.017 1.363) 2.494 3.764 ( 0.303 2.545 1.183) 2.823 3.848 ( -0.341 -0.122 1.776) 1.813 3.980 ( -3.009 2.164 -2.788) 4.638 4.083 ( -1.032 0.781 -2.402) 2.729 4.115 ( 0.724 0.874 4.341) 4.486 4.183 ( -2.230 1.479 3.867) 4.702 4.274 ( 3.408 -4.983 -5.069) 7.883 4.331 ( 1.817 -1.079 -0.761) 2.247 4.457 ( 3.093 -0.701 -2.338) 3.940 4.481 ( -1.336 -1.740 6.578) 6.934 4.572 ( -3.135 -2.396 2.721) 4.793 4.674 ( -0.104 -1.368 2.461) 2.818 4.759 ( -0.458 1.402 -0.251) 1.496 4.840 ( -2.892 -1.313 -3.911) 5.038 5.005 ( 0.026 0.263 -4.115) 4.124 5.045 ( -2.696 0.512 -1.908) 3.343 5.121 ( 1.040 0.325 -5.153) 5.267 5.175 ( -0.187 -1.524 -1.538) 2.174 5.208 ( 0.952 -2.826 -0.226) 2.991 5.327 ( -1.165 -1.800 -0.549) 2.214 5.467 ( 2.747 2.758 -0.767) 3.968 5.537 ( 0.863 4.216 0.184) 4.307 5.590 ( -0.801 -0.125 2.104) 2.255 5.704 ( 0.287 0.193 1.719) 1.753 5.759 ( 2.300 0.869 1.417) 2.838 5.788 ( -0.096 1.647 -0.991) 1.925 5.983 ( -2.041 -1.243 2.403) 3.388 6.056 ( -1.842 -2.690 2.023) 3.837 6.147 ( 0.775 -0.514 -1.248) 1.556 6.186 ( 0.834 -1.027 -1.874) 2.294 6.240 ( -1.046 1.187 -1.091) 1.922 6.280 ( -0.931 1.206 0.566) 1.625 6.428 ( 1.713 1.303 -1.264) 2.496 6.477 ( 1.098 1.508 -0.761) 2.015 6.687 ( -1.347 -2.461 1.781) 3.323 6.725 ( 1.898 1.324 -0.616) 2.395 6.796 ( -0.370 -0.626 0.171) 0.747 6.928 ( -1.406 -1.748 0.289) 2.262 7.052 ( 1.412 3.712 -2.861) 4.894 7.201 ( 0.747 1.298 0.737) 1.669 7.301 ( -0.496 -1.455 -2.202) 2.685 7.442 ( 0.776 0.376 2.781) 2.911 7.626 ( -2.632 -0.736 4.863) 5.578 7.745 ( 1.232 -2.714 1.454) 3.316 7.822 ( 3.143 1.429 -0.944) 3.579 7.916 ( -1.382 1.516 -2.020) 2.879 7.999 ( 0.922 -3.713 3.234) 5.010 8.156 ( -0.721 3.450 -6.823) 7.679 8.549 ( -4.301 -0.153 -2.836) 5.154 8.682 ( -3.274 -0.847 4.690) 5.782 8.731 ( 5.119 4.801 1.756) 7.234 9.002 ( -3.056 -3.508 5.757) 7.403 9.192 ( 0.351 -5.728 2.778) 6.376 9.406 ( -1.590 -3.038 -0.433) 3.456 9.839 ( 7.463 7.021 0.498) 10.259 9.957 ( -0.644 5.875 -11.796) 13.194 10.311 ( -0.388 -0.791 2.874) 3.006 10.454 ( -0.639 -3.442 5.379) 6.418 10.729 ( 2.266 2.719 -1.755) 3.951 10.886 ( -0.041 -1.345 -4.222) 4.431 11.041 ( -4.713 -3.307 2.022) 6.102 11.235 ( -2.924 -5.833 -1.866) 6.786 11.468 ( -0.330 1.625 0.551) 1.747 11.557 ( 0.313 -3.249 -0.374) 3.285 11.614 ( -1.584 -1.812 0.602) 2.481 12.689 ( 2.352 4.474 7.675) 9.190 12.912 ( 0.547 0.688 -5.590) 5.659 13.217 ( -0.080 -0.079 0.554) 0.565 13.318 ( 1.288 2.107 1.140) 2.720 13.459 ( -1.617 -2.393 -0.517) 2.934 13.733 ( 1.167 1.535 -0.926) 2.139 14.083 ( 1.976 4.091 -0.269) 4.551 14.249 ( -0.405 -1.320 2.158) 2.562 14.322 ( -0.923 -1.912 -3.218) 3.855 ======================= Grid point 147 (43/43) ======================= q-point: (-0.29 0.57 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.732 -0.409 7.588) 7.634 0.996 ( 1.113 -3.565 -10.973) 11.592 1.304 ( -1.232 4.866 -1.685) 5.295 1.343 ( -3.324 1.011 3.810) 5.156 1.400 ( 0.812 -0.998 -0.666) 1.449 1.451 ( 2.274 -2.184 3.486) 4.700 1.566 ( -6.349 6.253 2.887) 9.368 1.688 ( 1.323 5.613 2.026) 6.112 1.858 ( -0.230 -0.280 -0.241) 0.435 1.918 ( -0.016 -1.927 2.004) 2.780 1.991 ( 0.005 1.153 -2.319) 2.590 2.013 ( -0.510 -0.951 -1.082) 1.529 2.162 ( 0.892 -0.970 -0.153) 1.327 2.213 ( -0.342 0.748 -2.596) 2.723 2.287 ( -1.784 4.277 -1.068) 4.756 2.379 ( -2.486 -0.348 -1.688) 3.025 2.413 ( 1.836 -0.444 3.183) 3.702 2.467 ( 1.593 -1.696 -2.367) 3.319 2.532 ( 1.049 -2.019 -3.272) 3.985 2.700 ( 0.673 1.811 -1.718) 2.585 2.723 ( -0.981 0.718 -0.173) 1.228 2.855 ( -4.056 4.211 -0.059) 5.847 2.916 ( 1.492 3.633 -1.409) 4.173 2.966 ( -3.348 0.061 2.677) 4.287 3.102 ( 0.164 3.002 -0.435) 3.037 3.128 ( -1.950 -0.101 -2.395) 3.090 3.165 ( -1.072 0.410 -0.492) 1.249 3.278 ( -1.272 -1.527 -1.085) 2.264 3.298 ( 0.708 1.956 2.233) 3.052 3.427 ( 1.345 -0.130 0.020) 1.351 3.486 ( 1.557 -2.571 1.467) 3.345 3.584 ( -1.403 1.198 3.630) 4.072 3.647 ( -2.125 1.575 -0.091) 2.646 3.716 ( 1.397 0.363 2.568) 2.946 3.782 ( -1.361 -2.568 3.507) 4.555 3.820 ( 3.822 -1.527 1.255) 4.303 4.007 ( -0.631 6.500 -4.829) 8.122 4.090 ( -0.513 -1.186 0.825) 1.533 4.117 ( 0.127 -0.938 0.951) 1.342 4.188 ( 1.090 2.383 -1.393) 2.968 4.260 ( -2.246 -4.298 2.411) 5.415 4.303 ( 3.212 -4.986 -0.942) 6.005 4.438 ( -1.176 3.389 1.910) 4.064 4.490 ( -1.441 -2.082 3.672) 4.460 4.537 ( 2.899 -2.524 2.748) 4.725 4.663 ( -0.728 1.142 0.692) 1.521 4.769 ( 1.276 -1.855 -1.011) 2.468 4.819 ( 2.149 -2.053 -4.020) 5.000 4.990 ( 0.517 -0.392 -1.004) 1.196 5.036 ( -0.728 3.374 -3.783) 5.121 5.133 ( 0.878 -2.782 -4.343) 5.232 5.145 ( 0.017 -1.670 -4.740) 5.026 5.215 ( -0.543 0.274 -1.936) 2.029 5.300 ( 1.311 -1.896 1.020) 2.521 5.508 ( -1.262 1.352 -0.481) 1.912 5.569 ( 0.730 -0.716 3.288) 3.444 5.590 ( -0.159 1.279 -0.975) 1.616 5.710 ( -0.289 0.272 1.638) 1.685 5.786 ( -0.729 0.568 0.659) 1.135 5.800 ( -1.155 1.708 1.645) 2.638 5.969 ( 1.456 -0.120 2.239) 2.674 6.011 ( 0.580 -1.958 2.760) 3.434 6.146 ( -0.838 0.755 -1.783) 2.110 6.179 ( -0.249 -0.088 -3.377) 3.387 6.247 ( 1.047 0.051 0.216) 1.070 6.291 ( 0.709 -1.106 -0.285) 1.345 6.447 ( -1.171 1.582 -0.937) 2.180 6.494 ( 0.735 -1.835 -2.216) 2.970 6.661 ( -0.414 0.745 0.757) 1.140 6.765 ( -1.049 1.844 0.252) 2.137 6.795 ( -0.708 -0.205 1.164) 1.378 6.870 ( 3.008 -4.142 0.189) 5.122 7.127 ( -2.250 5.010 -2.856) 6.190 7.211 ( -0.503 0.306 0.751) 0.954 7.267 ( 2.037 -3.941 -3.218) 5.481 7.468 ( -1.709 1.937 5.590) 6.158 7.587 ( -0.321 3.075 5.435) 6.253 7.720 ( 0.694 -3.412 2.710) 4.412 7.870 ( -2.777 3.175 -0.945) 4.322 7.917 ( 0.910 1.937 -3.294) 3.928 7.956 ( -0.386 -1.966 1.181) 2.326 8.190 ( -3.044 5.270 -6.615) 8.988 8.526 ( 2.328 -1.051 -3.101) 4.017 8.647 ( 2.480 -3.628 5.404) 6.965 8.840 ( -1.952 1.366 4.248) 4.871 8.928 ( 3.802 -2.910 2.781) 5.537 9.130 ( -0.705 -2.502 4.558) 5.247 9.381 ( 0.634 -1.025 -3.915) 4.096 9.947 ( -6.002 5.304 -9.149) 12.160 9.997 ( -0.007 5.643 -1.157) 5.761 10.322 ( 3.362 -5.224 2.356) 6.643 10.415 ( 1.668 -4.529 9.628) 10.770 10.790 ( -0.539 -0.481 -6.643) 6.682 10.861 ( 1.010 -2.206 -1.284) 2.745 10.972 ( 3.524 -2.707 0.185) 4.447 11.156 ( 0.916 -2.471 -1.074) 2.845 11.491 ( 0.256 2.221 0.292) 2.254 11.528 ( -1.039 -1.901 0.195) 2.175 11.586 ( 1.477 -1.740 0.604) 2.361 12.743 ( -1.089 2.004 8.874) 9.162 12.920 ( -0.677 1.108 -7.226) 7.342 13.214 ( -0.449 0.785 0.809) 1.214 13.353 ( -1.363 2.328 1.597) 3.135 13.419 ( 1.047 -1.748 -0.799) 2.189 13.752 ( -0.586 0.907 -0.885) 1.396 14.158 ( -1.052 2.981 -1.358) 3.440 14.211 ( -1.295 0.917 2.482) 2.946 14.295 ( 1.211 -1.998 -2.537) 3.449 =================== 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 3/26460 10.0 16.954 16.954 30.755 0.000 -0.000 0.000 3/26460 20.0 3.476 3.476 5.122 -0.000 -0.000 0.000 3/26460 30.0 1.652 1.652 2.219 -0.000 -0.000 0.000 3/26460 40.0 1.053 1.053 1.345 -0.000 -0.000 0.000 3/26460 50.0 0.771 0.771 0.958 -0.000 -0.000 0.000 3/26460 60.0 0.610 0.610 0.747 -0.000 -0.000 0.000 3/26460 70.0 0.507 0.507 0.614 -0.000 -0.000 0.000 3/26460 80.0 0.436 0.436 0.524 -0.000 -0.000 0.000 3/26460 90.0 0.383 0.383 0.459 -0.000 -0.000 0.000 3/26460 100.0 0.343 0.343 0.410 -0.000 -0.000 0.000 3/26460 110.0 0.311 0.311 0.371 -0.000 -0.000 0.000 3/26460 120.0 0.285 0.285 0.339 -0.000 -0.000 0.000 3/26460 130.0 0.263 0.263 0.313 -0.000 -0.000 0.000 3/26460 140.0 0.245 0.245 0.291 -0.000 -0.000 0.000 3/26460 150.0 0.229 0.229 0.272 -0.000 -0.000 0.000 3/26460 160.0 0.215 0.215 0.256 -0.000 -0.000 0.000 3/26460 170.0 0.203 0.203 0.242 -0.000 -0.000 0.000 3/26460 180.0 0.192 0.192 0.229 -0.000 -0.000 0.000 3/26460 190.0 0.182 0.182 0.217 -0.000 -0.000 0.000 3/26460 200.0 0.174 0.174 0.207 -0.000 -0.000 0.000 3/26460 210.0 0.166 0.166 0.198 -0.000 -0.000 0.000 3/26460 220.0 0.159 0.159 0.189 -0.000 -0.000 0.000 3/26460 230.0 0.152 0.152 0.181 -0.000 -0.000 0.000 3/26460 240.0 0.146 0.146 0.174 -0.000 -0.000 0.000 3/26460 250.0 0.140 0.140 0.167 -0.000 -0.000 0.000 3/26460 260.0 0.135 0.135 0.161 -0.000 -0.000 0.000 3/26460 270.0 0.130 0.130 0.155 -0.000 -0.000 0.000 3/26460 280.0 0.126 0.126 0.150 -0.000 -0.000 0.000 3/26460 290.0 0.122 0.122 0.145 -0.000 -0.000 0.000 3/26460 300.0 0.118 0.118 0.141 -0.000 -0.000 0.000 3/26460 310.0 0.114 0.114 0.136 -0.000 -0.000 0.000 3/26460 320.0 0.111 0.111 0.132 -0.000 -0.000 0.000 3/26460 330.0 0.107 0.107 0.128 -0.000 -0.000 0.000 3/26460 340.0 0.104 0.104 0.125 -0.000 -0.000 0.000 3/26460 350.0 0.101 0.101 0.121 -0.000 -0.000 0.000 3/26460 360.0 0.099 0.099 0.118 -0.000 -0.000 0.000 3/26460 370.0 0.096 0.096 0.115 -0.000 -0.000 0.000 3/26460 380.0 0.094 0.094 0.112 -0.000 -0.000 0.000 3/26460 390.0 0.091 0.091 0.109 -0.000 -0.000 0.000 3/26460 400.0 0.089 0.089 0.106 -0.000 -0.000 0.000 3/26460 410.0 0.087 0.087 0.104 -0.000 -0.000 0.000 3/26460 420.0 0.085 0.085 0.101 -0.000 -0.000 0.000 3/26460 430.0 0.083 0.083 0.099 -0.000 -0.000 0.000 3/26460 440.0 0.081 0.081 0.097 -0.000 -0.000 0.000 3/26460 450.0 0.079 0.079 0.095 -0.000 -0.000 0.000 3/26460 460.0 0.078 0.078 0.093 -0.000 -0.000 0.000 3/26460 470.0 0.076 0.076 0.091 -0.000 -0.000 0.000 3/26460 480.0 0.075 0.075 0.089 -0.000 -0.000 0.000 3/26460 490.0 0.073 0.073 0.087 -0.000 -0.000 0.000 3/26460 500.0 0.072 0.072 0.086 -0.000 -0.000 0.000 3/26460 510.0 0.070 0.070 0.084 -0.000 -0.000 0.000 3/26460 520.0 0.069 0.069 0.082 -0.000 -0.000 0.000 3/26460 530.0 0.068 0.068 0.081 -0.000 -0.000 0.000 3/26460 540.0 0.066 0.066 0.079 -0.000 -0.000 0.000 3/26460 550.0 0.065 0.065 0.078 -0.000 -0.000 0.000 3/26460 560.0 0.064 0.064 0.077 -0.000 -0.000 0.000 3/26460 570.0 0.063 0.063 0.075 -0.000 -0.000 0.000 3/26460 580.0 0.062 0.062 0.074 -0.000 -0.000 0.000 3/26460 590.0 0.061 0.061 0.073 -0.000 -0.000 0.000 3/26460 600.0 0.060 0.060 0.072 -0.000 -0.000 0.000 3/26460 610.0 0.059 0.059 0.070 -0.000 -0.000 0.000 3/26460 620.0 0.058 0.058 0.069 -0.000 -0.000 0.000 3/26460 630.0 0.057 0.057 0.068 -0.000 -0.000 0.000 3/26460 640.0 0.056 0.056 0.067 -0.000 -0.000 0.000 3/26460 650.0 0.055 0.055 0.066 -0.000 -0.000 0.000 3/26460 660.0 0.054 0.054 0.065 -0.000 -0.000 0.000 3/26460 670.0 0.054 0.054 0.064 -0.000 -0.000 0.000 3/26460 680.0 0.053 0.053 0.063 -0.000 -0.000 0.000 3/26460 690.0 0.052 0.052 0.062 -0.000 -0.000 0.000 3/26460 700.0 0.051 0.051 0.061 -0.000 -0.000 0.000 3/26460 710.0 0.051 0.051 0.061 -0.000 -0.000 0.000 3/26460 720.0 0.050 0.050 0.060 -0.000 -0.000 0.000 3/26460 730.0 0.049 0.049 0.059 -0.000 -0.000 0.000 3/26460 740.0 0.049 0.049 0.058 -0.000 -0.000 0.000 3/26460 750.0 0.048 0.048 0.057 -0.000 -0.000 0.000 3/26460 760.0 0.047 0.047 0.057 -0.000 -0.000 0.000 3/26460 770.0 0.047 0.047 0.056 -0.000 -0.000 0.000 3/26460 780.0 0.046 0.046 0.055 -0.000 -0.000 0.000 3/26460 790.0 0.046 0.046 0.054 -0.000 -0.000 0.000 3/26460 800.0 0.045 0.045 0.054 -0.000 -0.000 0.000 3/26460 810.0 0.044 0.044 0.053 -0.000 -0.000 0.000 3/26460 820.0 0.044 0.044 0.053 -0.000 -0.000 0.000 3/26460 830.0 0.043 0.043 0.052 -0.000 -0.000 0.000 3/26460 840.0 0.043 0.043 0.051 -0.000 -0.000 0.000 3/26460 850.0 0.042 0.042 0.051 -0.000 -0.000 0.000 3/26460 860.0 0.042 0.042 0.050 -0.000 -0.000 0.000 3/26460 870.0 0.041 0.041 0.050 -0.000 -0.000 0.000 3/26460 880.0 0.041 0.041 0.049 -0.000 -0.000 0.000 3/26460 890.0 0.040 0.040 0.048 -0.000 -0.000 0.000 3/26460 900.0 0.040 0.040 0.048 -0.000 -0.000 0.000 3/26460 910.0 0.040 0.040 0.047 -0.000 -0.000 0.000 3/26460 920.0 0.039 0.039 0.047 -0.000 -0.000 0.000 3/26460 930.0 0.039 0.039 0.046 -0.000 -0.000 0.000 3/26460 940.0 0.038 0.038 0.046 -0.000 -0.000 0.000 3/26460 950.0 0.038 0.038 0.045 -0.000 -0.000 0.000 3/26460 960.0 0.038 0.038 0.045 -0.000 -0.000 0.000 3/26460 970.0 0.037 0.037 0.044 -0.000 -0.000 0.000 3/26460 980.0 0.037 0.037 0.044 -0.000 -0.000 0.000 3/26460 990.0 0.036 0.036 0.044 -0.000 -0.000 0.000 3/26460 1000.0 0.036 0.036 0.043 -0.000 -0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:13:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|