----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:48]------------------------- 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: P2_12_12_1 (19) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.505412310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.700088809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): *1 Na 0.48664127615256 0.96561157154619 0.58457631305627 22.990 2 Na 0.98664127615256 0.53438842845381 0.41542368694373 22.990 3 Na 0.51335872384744 0.46561157154619 0.91542368694373 22.990 4 Na 0.01335872384744 0.03438842845381 0.08457631305627 22.990 *5 Na 0.13367699701979 0.76287015810726 0.63526649806622 22.990 6 Na 0.63367699701979 0.73712984189274 0.36473350193378 22.990 7 Na 0.86632300298021 0.26287015810726 0.86473350193378 22.990 8 Na 0.36632300298021 0.23712984189274 0.13526649806622 22.990 *9 Na 0.17429914918560 0.62852384641143 0.13278045916715 22.990 10 Na 0.67429914918560 0.87147615358857 0.86721954083285 22.990 11 Na 0.82570085081440 0.12852384641143 0.36721954083285 22.990 12 Na 0.32570085081439 0.37147615358857 0.63278045916715 22.990 *13 Na 0.37220430196867 0.36176241177083 0.36797878871522 22.990 14 Na 0.87220430196867 0.13823758822917 0.63202121128477 22.990 15 Na 0.62779569803133 0.86176241177083 0.13202121128478 22.990 16 Na 0.12779569803133 0.63823758822917 0.86797878871523 22.990 *17 Sn 0.28467555741669 0.07023908616191 0.87494543159238 118.710 18 Sn 0.78467555741669 0.42976091383809 0.12505456840762 118.710 19 Sn 0.71532444258331 0.57023908616191 0.62505456840762 118.710 20 Sn 0.21532444258331 0.92976091383809 0.37494543159238 118.710 *21 Te 0.32119808694004 0.67855153355618 0.46901237488420 127.600 22 Te 0.82119808694005 0.82144846644382 0.53098762511580 127.600 23 Te 0.67880191305995 0.17855153355618 0.03098762511580 127.600 24 Te 0.17880191305995 0.32144846644382 0.96901237488420 127.600 *25 Te 0.97768410803251 0.83743301616274 0.26278451173444 127.600 26 Te 0.47768410803251 0.66256698383726 0.73721548826556 127.600 27 Te 0.02231589196749 0.33743301616274 0.23721548826556 127.600 28 Te 0.52231589196749 0.16256698383726 0.76278451173444 127.600 *29 Te 0.13522971961143 0.16473188578049 0.48959081772339 127.600 30 Te 0.63522971961143 0.33526811421951 0.51040918227661 127.600 31 Te 0.86477028038857 0.66473188578049 0.01040918227661 127.600 32 Te 0.36477028038857 0.83526811421951 0.98959081772339 127.600 *33 Te 0.48014992372908 0.04373628557723 0.29149340897891 127.600 34 Te 0.98014992372908 0.45626371442277 0.70850659102109 127.600 35 Te 0.51985007627092 0.54373628557723 0.20850659102109 127.600 36 Te 0.01985007627092 0.95626371442277 0.79149340897891 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.505412310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.700088809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): *1 Na 0.48664127615256 0.96561157154619 0.58457631305627 22.990 > 1 2 Na 0.98664127615256 0.53438842845381 0.41542368694373 22.990 > 2 3 Na 0.51335872384744 0.46561157154619 0.91542368694373 22.990 > 3 4 Na 0.01335872384744 0.03438842845381 0.08457631305627 22.990 > 4 *5 Na 0.13367699701979 0.76287015810726 0.63526649806622 22.990 > 5 6 Na 0.63367699701979 0.73712984189274 0.36473350193378 22.990 > 6 7 Na 0.86632300298021 0.26287015810726 0.86473350193378 22.990 > 7 8 Na 0.36632300298021 0.23712984189274 0.13526649806622 22.990 > 8 *9 Na 0.17429914918560 0.62852384641143 0.13278045916715 22.990 > 9 10 Na 0.67429914918560 0.87147615358857 0.86721954083285 22.990 > 10 11 Na 0.82570085081440 0.12852384641143 0.36721954083285 22.990 > 11 12 Na 0.32570085081439 0.37147615358857 0.63278045916715 22.990 > 12 *13 Na 0.37220430196867 0.36176241177083 0.36797878871522 22.990 > 13 14 Na 0.87220430196867 0.13823758822917 0.63202121128477 22.990 > 14 15 Na 0.62779569803133 0.86176241177083 0.13202121128478 22.990 > 15 16 Na 0.12779569803133 0.63823758822917 0.86797878871523 22.990 > 16 *17 Sn 0.28467555741669 0.07023908616191 0.87494543159238 118.710 > 17 18 Sn 0.78467555741669 0.42976091383809 0.12505456840762 118.710 > 18 19 Sn 0.71532444258331 0.57023908616191 0.62505456840762 118.710 > 19 20 Sn 0.21532444258331 0.92976091383809 0.37494543159238 118.710 > 20 *21 Te 0.32119808694004 0.67855153355618 0.46901237488420 127.600 > 21 22 Te 0.82119808694005 0.82144846644382 0.53098762511580 127.600 > 22 23 Te 0.67880191305995 0.17855153355618 0.03098762511580 127.600 > 23 24 Te 0.17880191305995 0.32144846644382 0.96901237488420 127.600 > 24 *25 Te 0.97768410803251 0.83743301616274 0.26278451173444 127.600 > 25 26 Te 0.47768410803251 0.66256698383726 0.73721548826556 127.600 > 26 27 Te 0.02231589196749 0.33743301616274 0.23721548826556 127.600 > 27 28 Te 0.52231589196749 0.16256698383726 0.76278451173444 127.600 > 28 *29 Te 0.13522971961143 0.16473188578049 0.48959081772339 127.600 > 29 30 Te 0.63522971961143 0.33526811421951 0.51040918227661 127.600 > 30 31 Te 0.86477028038857 0.66473188578049 0.01040918227661 127.600 > 31 32 Te 0.36477028038857 0.83526811421951 0.98959081772339 127.600 > 32 *33 Te 0.48014992372908 0.04373628557723 0.29149340897891 127.600 > 33 34 Te 0.98014992372908 0.45626371442277 0.70850659102109 127.600 > 34 35 Te 0.51985007627092 0.54373628557723 0.20850659102109 127.600 > 35 36 Te 0.01985007627092 0.95626371442277 0.79149340897891 127.600 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.010824620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.400177619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): *1 Na 0.24332063807628 0.48280578577310 0.58457631305627 22.990 > 1 2 Na 0.74332063807628 0.48280578577310 0.58457631305627 22.990 > 1 3 Na 0.24332063807628 0.98280578577310 0.58457631305627 22.990 > 1 4 Na 0.74332063807628 0.98280578577310 0.58457631305627 22.990 > 1 5 Na 0.49332063807628 0.26719421422690 0.41542368694373 22.990 > 2 6 Na 0.99332063807628 0.26719421422690 0.41542368694373 22.990 > 2 7 Na 0.49332063807628 0.76719421422690 0.41542368694373 22.990 > 2 8 Na 0.99332063807628 0.76719421422690 0.41542368694373 22.990 > 2 9 Na 0.25667936192372 0.23280578577310 0.91542368694373 22.990 > 3 10 Na 0.75667936192372 0.23280578577310 0.91542368694373 22.990 > 3 11 Na 0.25667936192372 0.73280578577310 0.91542368694373 22.990 > 3 12 Na 0.75667936192372 0.73280578577310 0.91542368694373 22.990 > 3 13 Na 0.00667936192372 0.01719421422690 0.08457631305627 22.990 > 4 14 Na 0.50667936192372 0.01719421422690 0.08457631305627 22.990 > 4 15 Na 0.00667936192372 0.51719421422690 0.08457631305627 22.990 > 4 16 Na 0.50667936192372 0.51719421422690 0.08457631305627 22.990 > 4 *17 Na 0.06683849850989 0.38143507905363 0.63526649806622 22.990 > 5 18 Na 0.56683849850989 0.38143507905363 0.63526649806622 22.990 > 5 19 Na 0.06683849850989 0.88143507905363 0.63526649806622 22.990 > 5 20 Na 0.56683849850989 0.88143507905363 0.63526649806622 22.990 > 5 21 Na 0.31683849850989 0.36856492094637 0.36473350193378 22.990 > 6 22 Na 0.81683849850989 0.36856492094637 0.36473350193378 22.990 > 6 23 Na 0.31683849850989 0.86856492094637 0.36473350193378 22.990 > 6 24 Na 0.81683849850989 0.86856492094637 0.36473350193378 22.990 > 6 25 Na 0.43316150149011 0.13143507905363 0.86473350193378 22.990 > 7 26 Na 0.93316150149011 0.13143507905363 0.86473350193378 22.990 > 7 27 Na 0.43316150149011 0.63143507905363 0.86473350193378 22.990 > 7 28 Na 0.93316150149011 0.63143507905363 0.86473350193378 22.990 > 7 29 Na 0.18316150149011 0.11856492094637 0.13526649806622 22.990 > 8 30 Na 0.68316150149011 0.11856492094637 0.13526649806622 22.990 > 8 31 Na 0.18316150149011 0.61856492094637 0.13526649806622 22.990 > 8 32 Na 0.68316150149011 0.61856492094637 0.13526649806622 22.990 > 8 *33 Na 0.08714957459280 0.31426192320571 0.13278045916715 22.990 > 9 34 Na 0.58714957459280 0.31426192320571 0.13278045916715 22.990 > 9 35 Na 0.08714957459280 0.81426192320571 0.13278045916715 22.990 > 9 36 Na 0.58714957459280 0.81426192320571 0.13278045916715 22.990 > 9 37 Na 0.33714957459280 0.43573807679429 0.86721954083285 22.990 > 10 38 Na 0.83714957459280 0.43573807679429 0.86721954083285 22.990 > 10 39 Na 0.33714957459280 0.93573807679429 0.86721954083285 22.990 > 10 40 Na 0.83714957459280 0.93573807679429 0.86721954083285 22.990 > 10 41 Na 0.41285042540720 0.06426192320572 0.36721954083285 22.990 > 11 42 Na 0.91285042540720 0.06426192320572 0.36721954083285 22.990 > 11 43 Na 0.41285042540720 0.56426192320572 0.36721954083285 22.990 > 11 44 Na 0.91285042540720 0.56426192320572 0.36721954083285 22.990 > 11 45 Na 0.16285042540720 0.18573807679429 0.63278045916715 22.990 > 12 46 Na 0.66285042540720 0.18573807679429 0.63278045916715 22.990 > 12 47 Na 0.16285042540720 0.68573807679429 0.63278045916715 22.990 > 12 48 Na 0.66285042540720 0.68573807679429 0.63278045916715 22.990 > 12 *49 Na 0.18610215098434 0.18088120588542 0.36797878871522 22.990 > 13 50 Na 0.68610215098434 0.18088120588542 0.36797878871522 22.990 > 13 51 Na 0.18610215098434 0.68088120588542 0.36797878871522 22.990 > 13 52 Na 0.68610215098434 0.68088120588542 0.36797878871522 22.990 > 13 53 Na 0.43610215098434 0.06911879411458 0.63202121128477 22.990 > 14 54 Na 0.93610215098434 0.06911879411458 0.63202121128477 22.990 > 14 55 Na 0.43610215098434 0.56911879411458 0.63202121128477 22.990 > 14 56 Na 0.93610215098434 0.56911879411458 0.63202121128477 22.990 > 14 57 Na 0.31389784901566 0.43088120588542 0.13202121128478 22.990 > 15 58 Na 0.81389784901566 0.43088120588542 0.13202121128478 22.990 > 15 59 Na 0.31389784901566 0.93088120588542 0.13202121128478 22.990 > 15 60 Na 0.81389784901566 0.93088120588542 0.13202121128478 22.990 > 15 61 Na 0.06389784901566 0.31911879411458 0.86797878871523 22.990 > 16 62 Na 0.56389784901566 0.31911879411458 0.86797878871523 22.990 > 16 63 Na 0.06389784901566 0.81911879411458 0.86797878871523 22.990 > 16 64 Na 0.56389784901566 0.81911879411458 0.86797878871523 22.990 > 16 *65 Sn 0.14233777870835 0.03511954308096 0.87494543159238 118.710 > 17 66 Sn 0.64233777870835 0.03511954308096 0.87494543159238 118.710 > 17 67 Sn 0.14233777870835 0.53511954308096 0.87494543159238 118.710 > 17 68 Sn 0.64233777870835 0.53511954308096 0.87494543159238 118.710 > 17 69 Sn 0.39233777870835 0.21488045691904 0.12505456840762 118.710 > 18 70 Sn 0.89233777870835 0.21488045691904 0.12505456840762 118.710 > 18 71 Sn 0.39233777870835 0.71488045691904 0.12505456840762 118.710 > 18 72 Sn 0.89233777870835 0.71488045691904 0.12505456840762 118.710 > 18 73 Sn 0.35766222129165 0.28511954308096 0.62505456840762 118.710 > 19 74 Sn 0.85766222129165 0.28511954308096 0.62505456840762 118.710 > 19 75 Sn 0.35766222129165 0.78511954308096 0.62505456840762 118.710 > 19 76 Sn 0.85766222129165 0.78511954308096 0.62505456840762 118.710 > 19 77 Sn 0.10766222129165 0.46488045691904 0.37494543159238 118.710 > 20 78 Sn 0.60766222129165 0.46488045691904 0.37494543159238 118.710 > 20 79 Sn 0.10766222129165 0.96488045691904 0.37494543159238 118.710 > 20 80 Sn 0.60766222129165 0.96488045691904 0.37494543159238 118.710 > 20 *81 Te 0.16059904347002 0.33927576677809 0.46901237488420 127.600 > 21 82 Te 0.66059904347002 0.33927576677809 0.46901237488420 127.600 > 21 83 Te 0.16059904347002 0.83927576677809 0.46901237488420 127.600 > 21 84 Te 0.66059904347002 0.83927576677809 0.46901237488420 127.600 > 21 85 Te 0.41059904347002 0.41072423322191 0.53098762511580 127.600 > 22 86 Te 0.91059904347002 0.41072423322191 0.53098762511580 127.600 > 22 87 Te 0.41059904347002 0.91072423322191 0.53098762511580 127.600 > 22 88 Te 0.91059904347002 0.91072423322191 0.53098762511580 127.600 > 22 89 Te 0.33940095652998 0.08927576677809 0.03098762511580 127.600 > 23 90 Te 0.83940095652998 0.08927576677809 0.03098762511580 127.600 > 23 91 Te 0.33940095652998 0.58927576677809 0.03098762511580 127.600 > 23 92 Te 0.83940095652998 0.58927576677809 0.03098762511580 127.600 > 23 93 Te 0.08940095652998 0.16072423322191 0.96901237488420 127.600 > 24 94 Te 0.58940095652998 0.16072423322191 0.96901237488420 127.600 > 24 95 Te 0.08940095652998 0.66072423322191 0.96901237488420 127.600 > 24 96 Te 0.58940095652998 0.66072423322191 0.96901237488420 127.600 > 24 *97 Te 0.48884205401625 0.41871650808137 0.26278451173444 127.600 > 25 98 Te 0.98884205401625 0.41871650808137 0.26278451173444 127.600 > 25 99 Te 0.48884205401625 0.91871650808137 0.26278451173444 127.600 > 25 100 Te 0.98884205401625 0.91871650808137 0.26278451173444 127.600 > 25 101 Te 0.23884205401625 0.33128349191863 0.73721548826556 127.600 > 26 102 Te 0.73884205401625 0.33128349191863 0.73721548826556 127.600 > 26 103 Te 0.23884205401625 0.83128349191863 0.73721548826556 127.600 > 26 104 Te 0.73884205401625 0.83128349191863 0.73721548826556 127.600 > 26 105 Te 0.01115794598375 0.16871650808137 0.23721548826556 127.600 > 27 106 Te 0.51115794598375 0.16871650808137 0.23721548826556 127.600 > 27 107 Te 0.01115794598375 0.66871650808137 0.23721548826556 127.600 > 27 108 Te 0.51115794598375 0.66871650808137 0.23721548826556 127.600 > 27 109 Te 0.26115794598375 0.08128349191863 0.76278451173444 127.600 > 28 110 Te 0.76115794598375 0.08128349191863 0.76278451173444 127.600 > 28 111 Te 0.26115794598375 0.58128349191863 0.76278451173444 127.600 > 28 112 Te 0.76115794598375 0.58128349191863 0.76278451173444 127.600 > 28 *113 Te 0.06761485980572 0.08236594289025 0.48959081772339 127.600 > 29 114 Te 0.56761485980572 0.08236594289025 0.48959081772339 127.600 > 29 115 Te 0.06761485980572 0.58236594289025 0.48959081772339 127.600 > 29 116 Te 0.56761485980572 0.58236594289025 0.48959081772339 127.600 > 29 117 Te 0.31761485980572 0.16763405710975 0.51040918227661 127.600 > 30 118 Te 0.81761485980572 0.16763405710975 0.51040918227661 127.600 > 30 119 Te 0.31761485980572 0.66763405710975 0.51040918227661 127.600 > 30 120 Te 0.81761485980572 0.66763405710975 0.51040918227661 127.600 > 30 121 Te 0.43238514019428 0.33236594289025 0.01040918227661 127.600 > 31 122 Te 0.93238514019428 0.33236594289025 0.01040918227661 127.600 > 31 123 Te 0.43238514019428 0.83236594289025 0.01040918227661 127.600 > 31 124 Te 0.93238514019428 0.83236594289025 0.01040918227661 127.600 > 31 125 Te 0.18238514019428 0.41763405710975 0.98959081772339 127.600 > 32 126 Te 0.68238514019428 0.41763405710975 0.98959081772339 127.600 > 32 127 Te 0.18238514019428 0.91763405710975 0.98959081772339 127.600 > 32 128 Te 0.68238514019428 0.91763405710975 0.98959081772339 127.600 > 32 *129 Te 0.24007496186454 0.02186814278862 0.29149340897891 127.600 > 33 130 Te 0.74007496186454 0.02186814278862 0.29149340897891 127.600 > 33 131 Te 0.24007496186454 0.52186814278862 0.29149340897891 127.600 > 33 132 Te 0.74007496186454 0.52186814278862 0.29149340897891 127.600 > 33 133 Te 0.49007496186454 0.22813185721138 0.70850659102109 127.600 > 34 134 Te 0.99007496186454 0.22813185721138 0.70850659102109 127.600 > 34 135 Te 0.49007496186454 0.72813185721138 0.70850659102109 127.600 > 34 136 Te 0.99007496186454 0.72813185721138 0.70850659102109 127.600 > 34 137 Te 0.25992503813546 0.27186814278862 0.20850659102109 127.600 > 35 138 Te 0.75992503813546 0.27186814278862 0.20850659102109 127.600 > 35 139 Te 0.25992503813546 0.77186814278862 0.20850659102109 127.600 > 35 140 Te 0.75992503813546 0.77186814278862 0.20850659102109 127.600 > 35 141 Te 0.00992503813546 0.47813185721138 0.79149340897891 127.600 > 36 142 Te 0.50992503813546 0.47813185721138 0.79149340897891 127.600 > 36 143 Te 0.00992503813546 0.97813185721138 0.79149340897891 127.600 > 36 144 Te 0.50992503813546 0.97813185721138 0.79149340897891 127.600 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7272064 0.0000000 0.0000000 0.0000000 8.0163662 0.0000000 0.0000000 0.0000000 7.9376077 -------------------------- Born effective charges -------------------------- 1 Na 1.0809292 -0.0954632 0.1475521 0.0227203 1.4998121 -0.0965333 0.3413835 0.2275603 1.3443830 2 Na 1.0809292 0.0954632 -0.1475521 -0.0227203 1.4998121 -0.0965333 -0.3413835 0.2275603 1.3443830 3 Na 1.0809292 0.0954632 0.1475521 -0.0227203 1.4998121 0.0965333 0.3413835 -0.2275603 1.3443830 4 Na 1.0809292 -0.0954632 -0.1475521 0.0227203 1.4998121 0.0965333 -0.3413835 -0.2275603 1.3443830 5 Na 1.3042680 0.0691634 0.2599057 -0.0377899 0.9274693 -0.0515505 -0.2236042 0.1389687 1.2514631 6 Na 1.3042680 -0.0691634 -0.2599057 0.0377899 0.9274693 -0.0515505 0.2236042 0.1389687 1.2514631 7 Na 1.3042680 -0.0691634 0.2599057 0.0377899 0.9274693 0.0515505 -0.2236042 -0.1389687 1.2514631 8 Na 1.3042680 0.0691634 -0.2599057 -0.0377899 0.9274693 0.0515505 0.2236042 -0.1389687 1.2514631 9 Na 1.4122517 0.1019431 -0.0032323 0.1099062 1.2925972 0.0226701 -0.3165487 0.2014944 1.2621233 10 Na 1.4122517 -0.1019431 0.0032323 -0.1099062 1.2925972 0.0226701 0.3165487 0.2014944 1.2621233 11 Na 1.4122517 -0.1019431 -0.0032323 -0.1099062 1.2925972 -0.0226701 -0.3165487 -0.2014944 1.2621233 12 Na 1.4122517 0.1019431 0.0032323 0.1099062 1.2925972 -0.0226701 0.3165487 -0.2014944 1.2621233 13 Na 1.2114948 0.1736247 -0.0328763 0.2410169 1.3736782 0.0988805 0.3108463 -0.2284141 1.2895243 14 Na 1.2114948 -0.1736247 0.0328763 -0.2410169 1.3736782 0.0988805 -0.3108463 -0.2284141 1.2895243 15 Na 1.2114948 -0.1736247 -0.0328763 -0.2410169 1.3736782 -0.0988805 0.3108463 0.2284141 1.2895243 16 Na 1.2114948 0.1736247 0.0328763 0.2410169 1.3736782 -0.0988805 -0.3108463 0.2284141 1.2895243 17 Sn 2.7663950 -0.0824369 0.2093841 0.2857031 2.6834279 0.2240356 0.0077177 -0.0299384 2.0918980 18 Sn 2.7663950 0.0824369 -0.2093841 -0.2857031 2.6834279 0.2240356 -0.0077177 -0.0299384 2.0918980 19 Sn 2.7663950 0.0824369 0.2093841 -0.2857031 2.6834279 -0.2240356 0.0077177 0.0299384 2.0918980 20 Sn 2.7663950 -0.0824369 -0.2093841 0.2857031 2.6834279 -0.2240356 -0.0077177 0.0299384 2.0918980 21 Te -1.3417628 -0.0926078 0.1200969 -0.2195154 -1.8992233 0.3430381 0.1244763 0.1061495 -1.7037679 22 Te -1.3417628 0.0926078 -0.1200969 0.2195154 -1.8992233 0.3430381 -0.1244763 0.1061495 -1.7037679 23 Te -1.3417628 0.0926078 0.1200969 0.2195154 -1.8992233 -0.3430381 0.1244763 -0.1061495 -1.7037679 24 Te -1.3417628 -0.0926078 -0.1200969 -0.2195154 -1.8992233 -0.3430381 -0.1244763 -0.1061495 -1.7037679 25 Te -2.2737097 -0.0652864 -0.2862227 -0.1444401 -1.6196258 0.2370526 -0.3598492 0.0197459 -1.8153367 26 Te -2.2737097 0.0652864 0.2862227 0.1444401 -1.6196258 0.2370526 0.3598492 0.0197459 -1.8153367 27 Te -2.2737097 0.0652864 -0.2862227 0.1444401 -1.6196258 -0.2370526 -0.3598492 -0.0197459 -1.8153367 28 Te -2.2737097 -0.0652864 0.2862227 -0.1444401 -1.6196258 -0.2370526 0.3598492 -0.0197459 -1.8153367 29 Te -1.8075312 0.1364893 -0.0480643 -0.1956265 -2.5124578 -0.2128404 -0.0516672 0.1127974 -2.0471873 30 Te -1.8075312 -0.1364893 0.0480643 0.1956265 -2.5124578 -0.2128404 0.0516672 0.1127974 -2.0471873 31 Te -1.8075312 -0.1364893 -0.0480643 0.1956265 -2.5124578 0.2128404 -0.0516672 -0.1127974 -2.0471873 32 Te -1.8075312 0.1364893 0.0480643 -0.1956265 -2.5124578 0.2128404 0.0516672 -0.1127974 -2.0471873 33 Te -2.3523349 -0.1540278 0.3023821 -0.3150689 -1.7456778 -0.0092587 0.1140350 -0.0395747 -1.6730999 34 Te -2.3523349 0.1540278 -0.3023821 0.3150689 -1.7456778 -0.0092587 -0.1140350 -0.0395747 -1.6730999 35 Te -2.3523349 0.1540278 0.3023821 0.3150689 -1.7456778 0.0092587 0.1140350 0.0395747 -1.6730999 36 Te -2.3523349 -0.1540278 -0.3023821 -0.3150689 -1.7456778 0.0092587 -0.1140350 0.0395747 -1.6730999 ---------------------------------------------------------------------------- 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: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 1120 - Time: 1.912 Solver_block: 200 / 1120 - Time: 1.667 Solver_block: 300 / 1120 - Time: 1.656 Solver_block: 400 / 1120 - Time: 1.659 Solver_block: 500 / 1120 - Time: 1.667 Solver_block: 600 / 1120 - Time: 2.327 Solver_block: 700 / 1120 - Time: 1.804 Solver_block: 800 / 1120 - Time: 1.812 Solver_block: 900 / 1120 - Time: 1.791 Solver_block: 1000 / 1120 - Time: 1.701 Solver_block: 1100 / 1120 - Time: 1.759 Solver_block: 1120 / 1120 - Time: 0.521 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:47:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:47:39]------------------------- 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: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.505412310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.700088809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): 1 Na 0.48664127615256 0.96561157154619 0.58457631305627 22.990 2 Na 0.98664127615256 0.53438842845381 0.41542368694373 22.990 3 Na 0.51335872384744 0.46561157154619 0.91542368694373 22.990 4 Na 0.01335872384744 0.03438842845381 0.08457631305627 22.990 5 Na 0.13367699701979 0.76287015810726 0.63526649806622 22.990 6 Na 0.63367699701979 0.73712984189274 0.36473350193378 22.990 7 Na 0.86632300298021 0.26287015810726 0.86473350193378 22.990 8 Na 0.36632300298021 0.23712984189274 0.13526649806622 22.990 9 Na 0.17429914918560 0.62852384641143 0.13278045916715 22.990 10 Na 0.67429914918560 0.87147615358857 0.86721954083285 22.990 11 Na 0.82570085081440 0.12852384641143 0.36721954083285 22.990 12 Na 0.32570085081439 0.37147615358857 0.63278045916715 22.990 13 Na 0.37220430196867 0.36176241177083 0.36797878871522 22.990 14 Na 0.87220430196867 0.13823758822917 0.63202121128477 22.990 15 Na 0.62779569803133 0.86176241177083 0.13202121128478 22.990 16 Na 0.12779569803133 0.63823758822917 0.86797878871523 22.990 17 Sn 0.28467555741669 0.07023908616191 0.87494543159238 118.710 18 Sn 0.78467555741669 0.42976091383809 0.12505456840762 118.710 19 Sn 0.71532444258331 0.57023908616191 0.62505456840762 118.710 20 Sn 0.21532444258331 0.92976091383809 0.37494543159238 118.710 21 Te 0.32119808694004 0.67855153355618 0.46901237488420 127.600 22 Te 0.82119808694005 0.82144846644382 0.53098762511580 127.600 23 Te 0.67880191305995 0.17855153355618 0.03098762511580 127.600 24 Te 0.17880191305995 0.32144846644382 0.96901237488420 127.600 25 Te 0.97768410803251 0.83743301616274 0.26278451173444 127.600 26 Te 0.47768410803251 0.66256698383726 0.73721548826556 127.600 27 Te 0.02231589196749 0.33743301616274 0.23721548826556 127.600 28 Te 0.52231589196749 0.16256698383726 0.76278451173444 127.600 29 Te 0.13522971961143 0.16473188578049 0.48959081772339 127.600 30 Te 0.63522971961143 0.33526811421951 0.51040918227661 127.600 31 Te 0.86477028038857 0.66473188578049 0.01040918227661 127.600 32 Te 0.36477028038857 0.83526811421951 0.98959081772339 127.600 33 Te 0.48014992372908 0.04373628557723 0.29149340897891 127.600 34 Te 0.98014992372908 0.45626371442277 0.70850659102109 127.600 35 Te 0.51985007627092 0.54373628557723 0.20850659102109 127.600 36 Te 0.01985007627092 0.95626371442277 0.79149340897891 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.010824620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.400177619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): 1 Na 0.24332063807628 0.48280578577310 0.58457631305627 22.990 > 1 2 Na 0.74332063807628 0.48280578577310 0.58457631305627 22.990 > 1 3 Na 0.24332063807628 0.98280578577310 0.58457631305627 22.990 > 1 4 Na 0.74332063807628 0.98280578577310 0.58457631305627 22.990 > 1 5 Na 0.49332063807628 0.26719421422690 0.41542368694373 22.990 > 5 6 Na 0.99332063807628 0.26719421422690 0.41542368694373 22.990 > 5 7 Na 0.49332063807628 0.76719421422690 0.41542368694373 22.990 > 5 8 Na 0.99332063807628 0.76719421422690 0.41542368694373 22.990 > 5 9 Na 0.25667936192372 0.23280578577310 0.91542368694373 22.990 > 9 10 Na 0.75667936192372 0.23280578577310 0.91542368694373 22.990 > 9 11 Na 0.25667936192372 0.73280578577310 0.91542368694373 22.990 > 9 12 Na 0.75667936192372 0.73280578577310 0.91542368694373 22.990 > 9 13 Na 0.00667936192372 0.01719421422690 0.08457631305627 22.990 > 13 14 Na 0.50667936192372 0.01719421422690 0.08457631305627 22.990 > 13 15 Na 0.00667936192372 0.51719421422690 0.08457631305627 22.990 > 13 16 Na 0.50667936192372 0.51719421422690 0.08457631305627 22.990 > 13 17 Na 0.06683849850989 0.38143507905363 0.63526649806622 22.990 > 17 18 Na 0.56683849850989 0.38143507905363 0.63526649806622 22.990 > 17 19 Na 0.06683849850989 0.88143507905363 0.63526649806622 22.990 > 17 20 Na 0.56683849850989 0.88143507905363 0.63526649806622 22.990 > 17 21 Na 0.31683849850989 0.36856492094637 0.36473350193378 22.990 > 21 22 Na 0.81683849850989 0.36856492094637 0.36473350193378 22.990 > 21 23 Na 0.31683849850989 0.86856492094637 0.36473350193378 22.990 > 21 24 Na 0.81683849850989 0.86856492094637 0.36473350193378 22.990 > 21 25 Na 0.43316150149011 0.13143507905363 0.86473350193378 22.990 > 25 26 Na 0.93316150149011 0.13143507905363 0.86473350193378 22.990 > 25 27 Na 0.43316150149011 0.63143507905363 0.86473350193378 22.990 > 25 28 Na 0.93316150149011 0.63143507905363 0.86473350193378 22.990 > 25 29 Na 0.18316150149011 0.11856492094637 0.13526649806622 22.990 > 29 30 Na 0.68316150149011 0.11856492094637 0.13526649806622 22.990 > 29 31 Na 0.18316150149011 0.61856492094637 0.13526649806622 22.990 > 29 32 Na 0.68316150149011 0.61856492094637 0.13526649806622 22.990 > 29 33 Na 0.08714957459280 0.31426192320571 0.13278045916715 22.990 > 33 34 Na 0.58714957459280 0.31426192320571 0.13278045916715 22.990 > 33 35 Na 0.08714957459280 0.81426192320571 0.13278045916715 22.990 > 33 36 Na 0.58714957459280 0.81426192320571 0.13278045916715 22.990 > 33 37 Na 0.33714957459280 0.43573807679429 0.86721954083285 22.990 > 37 38 Na 0.83714957459280 0.43573807679429 0.86721954083285 22.990 > 37 39 Na 0.33714957459280 0.93573807679429 0.86721954083285 22.990 > 37 40 Na 0.83714957459280 0.93573807679429 0.86721954083285 22.990 > 37 41 Na 0.41285042540720 0.06426192320572 0.36721954083285 22.990 > 41 42 Na 0.91285042540720 0.06426192320572 0.36721954083285 22.990 > 41 43 Na 0.41285042540720 0.56426192320572 0.36721954083285 22.990 > 41 44 Na 0.91285042540720 0.56426192320572 0.36721954083285 22.990 > 41 45 Na 0.16285042540720 0.18573807679429 0.63278045916715 22.990 > 45 46 Na 0.66285042540720 0.18573807679429 0.63278045916715 22.990 > 45 47 Na 0.16285042540720 0.68573807679429 0.63278045916715 22.990 > 45 48 Na 0.66285042540720 0.68573807679429 0.63278045916715 22.990 > 45 49 Na 0.18610215098434 0.18088120588542 0.36797878871522 22.990 > 49 50 Na 0.68610215098434 0.18088120588542 0.36797878871522 22.990 > 49 51 Na 0.18610215098434 0.68088120588542 0.36797878871522 22.990 > 49 52 Na 0.68610215098434 0.68088120588542 0.36797878871522 22.990 > 49 53 Na 0.43610215098434 0.06911879411458 0.63202121128477 22.990 > 53 54 Na 0.93610215098434 0.06911879411458 0.63202121128477 22.990 > 53 55 Na 0.43610215098434 0.56911879411458 0.63202121128477 22.990 > 53 56 Na 0.93610215098434 0.56911879411458 0.63202121128477 22.990 > 53 57 Na 0.31389784901566 0.43088120588542 0.13202121128478 22.990 > 57 58 Na 0.81389784901566 0.43088120588542 0.13202121128478 22.990 > 57 59 Na 0.31389784901566 0.93088120588542 0.13202121128478 22.990 > 57 60 Na 0.81389784901566 0.93088120588542 0.13202121128478 22.990 > 57 61 Na 0.06389784901566 0.31911879411458 0.86797878871523 22.990 > 61 62 Na 0.56389784901566 0.31911879411458 0.86797878871523 22.990 > 61 63 Na 0.06389784901566 0.81911879411458 0.86797878871523 22.990 > 61 64 Na 0.56389784901566 0.81911879411458 0.86797878871523 22.990 > 61 65 Sn 0.14233777870835 0.03511954308096 0.87494543159238 118.710 > 65 66 Sn 0.64233777870835 0.03511954308096 0.87494543159238 118.710 > 65 67 Sn 0.14233777870835 0.53511954308096 0.87494543159238 118.710 > 65 68 Sn 0.64233777870835 0.53511954308096 0.87494543159238 118.710 > 65 69 Sn 0.39233777870835 0.21488045691904 0.12505456840762 118.710 > 69 70 Sn 0.89233777870835 0.21488045691904 0.12505456840762 118.710 > 69 71 Sn 0.39233777870835 0.71488045691904 0.12505456840762 118.710 > 69 72 Sn 0.89233777870835 0.71488045691904 0.12505456840762 118.710 > 69 73 Sn 0.35766222129165 0.28511954308096 0.62505456840762 118.710 > 73 74 Sn 0.85766222129165 0.28511954308096 0.62505456840762 118.710 > 73 75 Sn 0.35766222129165 0.78511954308096 0.62505456840762 118.710 > 73 76 Sn 0.85766222129165 0.78511954308096 0.62505456840762 118.710 > 73 77 Sn 0.10766222129165 0.46488045691904 0.37494543159238 118.710 > 77 78 Sn 0.60766222129165 0.46488045691904 0.37494543159238 118.710 > 77 79 Sn 0.10766222129165 0.96488045691904 0.37494543159238 118.710 > 77 80 Sn 0.60766222129165 0.96488045691904 0.37494543159238 118.710 > 77 81 Te 0.16059904347002 0.33927576677809 0.46901237488420 127.600 > 81 82 Te 0.66059904347002 0.33927576677809 0.46901237488420 127.600 > 81 83 Te 0.16059904347002 0.83927576677809 0.46901237488420 127.600 > 81 84 Te 0.66059904347002 0.83927576677809 0.46901237488420 127.600 > 81 85 Te 0.41059904347002 0.41072423322191 0.53098762511580 127.600 > 85 86 Te 0.91059904347002 0.41072423322191 0.53098762511580 127.600 > 85 87 Te 0.41059904347002 0.91072423322191 0.53098762511580 127.600 > 85 88 Te 0.91059904347002 0.91072423322191 0.53098762511580 127.600 > 85 89 Te 0.33940095652998 0.08927576677809 0.03098762511580 127.600 > 89 90 Te 0.83940095652998 0.08927576677809 0.03098762511580 127.600 > 89 91 Te 0.33940095652998 0.58927576677809 0.03098762511580 127.600 > 89 92 Te 0.83940095652998 0.58927576677809 0.03098762511580 127.600 > 89 93 Te 0.08940095652998 0.16072423322191 0.96901237488420 127.600 > 93 94 Te 0.58940095652998 0.16072423322191 0.96901237488420 127.600 > 93 95 Te 0.08940095652998 0.66072423322191 0.96901237488420 127.600 > 93 96 Te 0.58940095652998 0.66072423322191 0.96901237488420 127.600 > 93 97 Te 0.48884205401625 0.41871650808137 0.26278451173444 127.600 > 97 98 Te 0.98884205401625 0.41871650808137 0.26278451173444 127.600 > 97 99 Te 0.48884205401625 0.91871650808137 0.26278451173444 127.600 > 97 100 Te 0.98884205401625 0.91871650808137 0.26278451173444 127.600 > 97 101 Te 0.23884205401625 0.33128349191863 0.73721548826556 127.600 > 101 102 Te 0.73884205401625 0.33128349191863 0.73721548826556 127.600 > 101 103 Te 0.23884205401625 0.83128349191863 0.73721548826556 127.600 > 101 104 Te 0.73884205401625 0.83128349191863 0.73721548826556 127.600 > 101 105 Te 0.01115794598375 0.16871650808137 0.23721548826556 127.600 > 105 106 Te 0.51115794598375 0.16871650808137 0.23721548826556 127.600 > 105 107 Te 0.01115794598375 0.66871650808137 0.23721548826556 127.600 > 105 108 Te 0.51115794598375 0.66871650808137 0.23721548826556 127.600 > 105 109 Te 0.26115794598375 0.08128349191863 0.76278451173444 127.600 > 109 110 Te 0.76115794598375 0.08128349191863 0.76278451173444 127.600 > 109 111 Te 0.26115794598375 0.58128349191863 0.76278451173444 127.600 > 109 112 Te 0.76115794598375 0.58128349191863 0.76278451173444 127.600 > 109 113 Te 0.06761485980572 0.08236594289025 0.48959081772339 127.600 > 113 114 Te 0.56761485980572 0.08236594289025 0.48959081772339 127.600 > 113 115 Te 0.06761485980572 0.58236594289025 0.48959081772339 127.600 > 113 116 Te 0.56761485980572 0.58236594289025 0.48959081772339 127.600 > 113 117 Te 0.31761485980572 0.16763405710975 0.51040918227661 127.600 > 117 118 Te 0.81761485980572 0.16763405710975 0.51040918227661 127.600 > 117 119 Te 0.31761485980572 0.66763405710975 0.51040918227661 127.600 > 117 120 Te 0.81761485980572 0.66763405710975 0.51040918227661 127.600 > 117 121 Te 0.43238514019428 0.33236594289025 0.01040918227661 127.600 > 121 122 Te 0.93238514019428 0.33236594289025 0.01040918227661 127.600 > 121 123 Te 0.43238514019428 0.83236594289025 0.01040918227661 127.600 > 121 124 Te 0.93238514019428 0.83236594289025 0.01040918227661 127.600 > 121 125 Te 0.18238514019428 0.41763405710975 0.98959081772339 127.600 > 125 126 Te 0.68238514019428 0.41763405710975 0.98959081772339 127.600 > 125 127 Te 0.18238514019428 0.91763405710975 0.98959081772339 127.600 > 125 128 Te 0.68238514019428 0.91763405710975 0.98959081772339 127.600 > 125 129 Te 0.24007496186454 0.02186814278862 0.29149340897891 127.600 > 129 130 Te 0.74007496186454 0.02186814278862 0.29149340897891 127.600 > 129 131 Te 0.24007496186454 0.52186814278862 0.29149340897891 127.600 > 129 132 Te 0.74007496186454 0.52186814278862 0.29149340897891 127.600 > 129 133 Te 0.49007496186454 0.22813185721138 0.70850659102109 127.600 > 133 134 Te 0.99007496186454 0.22813185721138 0.70850659102109 127.600 > 133 135 Te 0.49007496186454 0.72813185721138 0.70850659102109 127.600 > 133 136 Te 0.99007496186454 0.72813185721138 0.70850659102109 127.600 > 133 137 Te 0.25992503813546 0.27186814278862 0.20850659102109 127.600 > 137 138 Te 0.75992503813546 0.27186814278862 0.20850659102109 127.600 > 137 139 Te 0.25992503813546 0.77186814278862 0.20850659102109 127.600 > 137 140 Te 0.75992503813546 0.77186814278862 0.20850659102109 127.600 > 137 141 Te 0.00992503813546 0.47813185721138 0.79149340897891 127.600 > 141 142 Te 0.50992503813546 0.47813185721138 0.79149340897891 127.600 > 141 143 Te 0.00992503813546 0.97813185721138 0.79149340897891 127.600 > 141 144 Te 0.50992503813546 0.97813185721138 0.79149340897891 127.600 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7272064 0.0000000 0.0000000 0.0000000 8.0163662 0.0000000 0.0000000 0.0000000 7.9376077 -------------------------- Born effective charges -------------------------- 1 Na 1.0809292 -0.0954632 0.1475521 0.0227203 1.4998121 -0.0965333 0.3413835 0.2275603 1.3443830 2 Na 1.0809292 0.0954632 -0.1475521 -0.0227203 1.4998121 -0.0965333 -0.3413835 0.2275603 1.3443830 3 Na 1.0809292 0.0954632 0.1475521 -0.0227203 1.4998121 0.0965333 0.3413835 -0.2275603 1.3443830 4 Na 1.0809292 -0.0954632 -0.1475521 0.0227203 1.4998121 0.0965333 -0.3413835 -0.2275603 1.3443830 5 Na 1.3042680 0.0691634 0.2599057 -0.0377899 0.9274693 -0.0515505 -0.2236042 0.1389687 1.2514631 6 Na 1.3042680 -0.0691634 -0.2599057 0.0377899 0.9274693 -0.0515505 0.2236042 0.1389687 1.2514631 7 Na 1.3042680 -0.0691634 0.2599057 0.0377899 0.9274693 0.0515505 -0.2236042 -0.1389687 1.2514631 8 Na 1.3042680 0.0691634 -0.2599057 -0.0377899 0.9274693 0.0515505 0.2236042 -0.1389687 1.2514631 9 Na 1.4122517 0.1019431 -0.0032323 0.1099062 1.2925972 0.0226701 -0.3165487 0.2014944 1.2621233 10 Na 1.4122517 -0.1019431 0.0032323 -0.1099062 1.2925972 0.0226701 0.3165487 0.2014944 1.2621233 11 Na 1.4122517 -0.1019431 -0.0032323 -0.1099062 1.2925972 -0.0226701 -0.3165487 -0.2014944 1.2621233 12 Na 1.4122517 0.1019431 0.0032323 0.1099062 1.2925972 -0.0226701 0.3165487 -0.2014944 1.2621233 13 Na 1.2114948 0.1736247 -0.0328763 0.2410169 1.3736782 0.0988805 0.3108463 -0.2284141 1.2895243 14 Na 1.2114948 -0.1736247 0.0328763 -0.2410169 1.3736782 0.0988805 -0.3108463 -0.2284141 1.2895243 15 Na 1.2114948 -0.1736247 -0.0328763 -0.2410169 1.3736782 -0.0988805 0.3108463 0.2284141 1.2895243 16 Na 1.2114948 0.1736247 0.0328763 0.2410169 1.3736782 -0.0988805 -0.3108463 0.2284141 1.2895243 17 Sn 2.7663950 -0.0824369 0.2093841 0.2857031 2.6834279 0.2240356 0.0077177 -0.0299384 2.0918980 18 Sn 2.7663950 0.0824369 -0.2093841 -0.2857031 2.6834279 0.2240356 -0.0077177 -0.0299384 2.0918980 19 Sn 2.7663950 0.0824369 0.2093841 -0.2857031 2.6834279 -0.2240356 0.0077177 0.0299384 2.0918980 20 Sn 2.7663950 -0.0824369 -0.2093841 0.2857031 2.6834279 -0.2240356 -0.0077177 0.0299384 2.0918980 21 Te -1.3417628 -0.0926078 0.1200969 -0.2195154 -1.8992233 0.3430381 0.1244763 0.1061495 -1.7037679 22 Te -1.3417628 0.0926078 -0.1200969 0.2195154 -1.8992233 0.3430381 -0.1244763 0.1061495 -1.7037679 23 Te -1.3417628 0.0926078 0.1200969 0.2195154 -1.8992233 -0.3430381 0.1244763 -0.1061495 -1.7037679 24 Te -1.3417628 -0.0926078 -0.1200969 -0.2195154 -1.8992233 -0.3430381 -0.1244763 -0.1061495 -1.7037679 25 Te -2.2737097 -0.0652864 -0.2862227 -0.1444401 -1.6196258 0.2370526 -0.3598492 0.0197459 -1.8153367 26 Te -2.2737097 0.0652864 0.2862227 0.1444401 -1.6196258 0.2370526 0.3598492 0.0197459 -1.8153367 27 Te -2.2737097 0.0652864 -0.2862227 0.1444401 -1.6196258 -0.2370526 -0.3598492 -0.0197459 -1.8153367 28 Te -2.2737097 -0.0652864 0.2862227 -0.1444401 -1.6196258 -0.2370526 0.3598492 -0.0197459 -1.8153367 29 Te -1.8075312 0.1364893 -0.0480643 -0.1956265 -2.5124578 -0.2128404 -0.0516672 0.1127974 -2.0471873 30 Te -1.8075312 -0.1364893 0.0480643 0.1956265 -2.5124578 -0.2128404 0.0516672 0.1127974 -2.0471873 31 Te -1.8075312 -0.1364893 -0.0480643 0.1956265 -2.5124578 0.2128404 -0.0516672 -0.1127974 -2.0471873 32 Te -1.8075312 0.1364893 0.0480643 -0.1956265 -2.5124578 0.2128404 0.0516672 -0.1127974 -2.0471873 33 Te -2.3523349 -0.1540278 0.3023821 -0.3150689 -1.7456778 -0.0092587 0.1140350 -0.0395747 -1.6730999 34 Te -2.3523349 0.1540278 -0.3023821 0.3150689 -1.7456778 -0.0092587 -0.1140350 -0.0395747 -1.6730999 35 Te -2.3523349 0.1540278 0.3023821 0.3150689 -1.7456778 0.0092587 0.1140350 0.0395747 -1.6730999 36 Te -2.3523349 -0.1540278 -0.3023821 -0.3150689 -1.7456778 0.0092587 -0.1140350 0.0395747 -1.6730999 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 06:48:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:48:44]------------------------- 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: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.505412310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.700088809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): 1 Na 0.48664127615256 0.96561157154619 0.58457631305627 22.990 2 Na 0.98664127615256 0.53438842845381 0.41542368694373 22.990 3 Na 0.51335872384744 0.46561157154619 0.91542368694373 22.990 4 Na 0.01335872384744 0.03438842845381 0.08457631305627 22.990 5 Na 0.13367699701979 0.76287015810726 0.63526649806622 22.990 6 Na 0.63367699701979 0.73712984189274 0.36473350193378 22.990 7 Na 0.86632300298021 0.26287015810726 0.86473350193378 22.990 8 Na 0.36632300298021 0.23712984189274 0.13526649806622 22.990 9 Na 0.17429914918560 0.62852384641143 0.13278045916715 22.990 10 Na 0.67429914918560 0.87147615358857 0.86721954083285 22.990 11 Na 0.82570085081440 0.12852384641143 0.36721954083285 22.990 12 Na 0.32570085081439 0.37147615358857 0.63278045916715 22.990 13 Na 0.37220430196867 0.36176241177083 0.36797878871522 22.990 14 Na 0.87220430196867 0.13823758822917 0.63202121128477 22.990 15 Na 0.62779569803133 0.86176241177083 0.13202121128478 22.990 16 Na 0.12779569803133 0.63823758822917 0.86797878871523 22.990 17 Sn 0.28467555741669 0.07023908616191 0.87494543159238 118.710 18 Sn 0.78467555741669 0.42976091383809 0.12505456840762 118.710 19 Sn 0.71532444258331 0.57023908616191 0.62505456840762 118.710 20 Sn 0.21532444258331 0.92976091383809 0.37494543159238 118.710 21 Te 0.32119808694004 0.67855153355618 0.46901237488420 127.600 22 Te 0.82119808694005 0.82144846644382 0.53098762511580 127.600 23 Te 0.67880191305995 0.17855153355618 0.03098762511580 127.600 24 Te 0.17880191305995 0.32144846644382 0.96901237488420 127.600 25 Te 0.97768410803251 0.83743301616274 0.26278451173444 127.600 26 Te 0.47768410803251 0.66256698383726 0.73721548826556 127.600 27 Te 0.02231589196749 0.33743301616274 0.23721548826556 127.600 28 Te 0.52231589196749 0.16256698383726 0.76278451173444 127.600 29 Te 0.13522971961143 0.16473188578049 0.48959081772339 127.600 30 Te 0.63522971961143 0.33526811421951 0.51040918227661 127.600 31 Te 0.86477028038857 0.66473188578049 0.01040918227661 127.600 32 Te 0.36477028038857 0.83526811421951 0.98959081772339 127.600 33 Te 0.48014992372908 0.04373628557723 0.29149340897891 127.600 34 Te 0.98014992372908 0.45626371442277 0.70850659102109 127.600 35 Te 0.51985007627092 0.54373628557723 0.20850659102109 127.600 36 Te 0.01985007627092 0.95626371442277 0.79149340897891 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.010824620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.400177619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.204041439999999 Atomic positions (fractional): 1 Na 0.24332063807628 0.48280578577310 0.58457631305627 22.990 > 1 2 Na 0.74332063807628 0.48280578577310 0.58457631305627 22.990 > 1 3 Na 0.24332063807628 0.98280578577310 0.58457631305627 22.990 > 1 4 Na 0.74332063807628 0.98280578577310 0.58457631305627 22.990 > 1 5 Na 0.49332063807628 0.26719421422690 0.41542368694373 22.990 > 5 6 Na 0.99332063807628 0.26719421422690 0.41542368694373 22.990 > 5 7 Na 0.49332063807628 0.76719421422690 0.41542368694373 22.990 > 5 8 Na 0.99332063807628 0.76719421422690 0.41542368694373 22.990 > 5 9 Na 0.25667936192372 0.23280578577310 0.91542368694373 22.990 > 9 10 Na 0.75667936192372 0.23280578577310 0.91542368694373 22.990 > 9 11 Na 0.25667936192372 0.73280578577310 0.91542368694373 22.990 > 9 12 Na 0.75667936192372 0.73280578577310 0.91542368694373 22.990 > 9 13 Na 0.00667936192372 0.01719421422690 0.08457631305627 22.990 > 13 14 Na 0.50667936192372 0.01719421422690 0.08457631305627 22.990 > 13 15 Na 0.00667936192372 0.51719421422690 0.08457631305627 22.990 > 13 16 Na 0.50667936192372 0.51719421422690 0.08457631305627 22.990 > 13 17 Na 0.06683849850989 0.38143507905363 0.63526649806622 22.990 > 17 18 Na 0.56683849850989 0.38143507905363 0.63526649806622 22.990 > 17 19 Na 0.06683849850989 0.88143507905363 0.63526649806622 22.990 > 17 20 Na 0.56683849850989 0.88143507905363 0.63526649806622 22.990 > 17 21 Na 0.31683849850989 0.36856492094637 0.36473350193378 22.990 > 21 22 Na 0.81683849850989 0.36856492094637 0.36473350193378 22.990 > 21 23 Na 0.31683849850989 0.86856492094637 0.36473350193378 22.990 > 21 24 Na 0.81683849850989 0.86856492094637 0.36473350193378 22.990 > 21 25 Na 0.43316150149011 0.13143507905363 0.86473350193378 22.990 > 25 26 Na 0.93316150149011 0.13143507905363 0.86473350193378 22.990 > 25 27 Na 0.43316150149011 0.63143507905363 0.86473350193378 22.990 > 25 28 Na 0.93316150149011 0.63143507905363 0.86473350193378 22.990 > 25 29 Na 0.18316150149011 0.11856492094637 0.13526649806622 22.990 > 29 30 Na 0.68316150149011 0.11856492094637 0.13526649806622 22.990 > 29 31 Na 0.18316150149011 0.61856492094637 0.13526649806622 22.990 > 29 32 Na 0.68316150149011 0.61856492094637 0.13526649806622 22.990 > 29 33 Na 0.08714957459280 0.31426192320571 0.13278045916715 22.990 > 33 34 Na 0.58714957459280 0.31426192320571 0.13278045916715 22.990 > 33 35 Na 0.08714957459280 0.81426192320571 0.13278045916715 22.990 > 33 36 Na 0.58714957459280 0.81426192320571 0.13278045916715 22.990 > 33 37 Na 0.33714957459280 0.43573807679429 0.86721954083285 22.990 > 37 38 Na 0.83714957459280 0.43573807679429 0.86721954083285 22.990 > 37 39 Na 0.33714957459280 0.93573807679429 0.86721954083285 22.990 > 37 40 Na 0.83714957459280 0.93573807679429 0.86721954083285 22.990 > 37 41 Na 0.41285042540720 0.06426192320572 0.36721954083285 22.990 > 41 42 Na 0.91285042540720 0.06426192320572 0.36721954083285 22.990 > 41 43 Na 0.41285042540720 0.56426192320572 0.36721954083285 22.990 > 41 44 Na 0.91285042540720 0.56426192320572 0.36721954083285 22.990 > 41 45 Na 0.16285042540720 0.18573807679429 0.63278045916715 22.990 > 45 46 Na 0.66285042540720 0.18573807679429 0.63278045916715 22.990 > 45 47 Na 0.16285042540720 0.68573807679429 0.63278045916715 22.990 > 45 48 Na 0.66285042540720 0.68573807679429 0.63278045916715 22.990 > 45 49 Na 0.18610215098434 0.18088120588542 0.36797878871522 22.990 > 49 50 Na 0.68610215098434 0.18088120588542 0.36797878871522 22.990 > 49 51 Na 0.18610215098434 0.68088120588542 0.36797878871522 22.990 > 49 52 Na 0.68610215098434 0.68088120588542 0.36797878871522 22.990 > 49 53 Na 0.43610215098434 0.06911879411458 0.63202121128477 22.990 > 53 54 Na 0.93610215098434 0.06911879411458 0.63202121128477 22.990 > 53 55 Na 0.43610215098434 0.56911879411458 0.63202121128477 22.990 > 53 56 Na 0.93610215098434 0.56911879411458 0.63202121128477 22.990 > 53 57 Na 0.31389784901566 0.43088120588542 0.13202121128478 22.990 > 57 58 Na 0.81389784901566 0.43088120588542 0.13202121128478 22.990 > 57 59 Na 0.31389784901566 0.93088120588542 0.13202121128478 22.990 > 57 60 Na 0.81389784901566 0.93088120588542 0.13202121128478 22.990 > 57 61 Na 0.06389784901566 0.31911879411458 0.86797878871523 22.990 > 61 62 Na 0.56389784901566 0.31911879411458 0.86797878871523 22.990 > 61 63 Na 0.06389784901566 0.81911879411458 0.86797878871523 22.990 > 61 64 Na 0.56389784901566 0.81911879411458 0.86797878871523 22.990 > 61 65 Sn 0.14233777870835 0.03511954308096 0.87494543159238 118.710 > 65 66 Sn 0.64233777870835 0.03511954308096 0.87494543159238 118.710 > 65 67 Sn 0.14233777870835 0.53511954308096 0.87494543159238 118.710 > 65 68 Sn 0.64233777870835 0.53511954308096 0.87494543159238 118.710 > 65 69 Sn 0.39233777870835 0.21488045691904 0.12505456840762 118.710 > 69 70 Sn 0.89233777870835 0.21488045691904 0.12505456840762 118.710 > 69 71 Sn 0.39233777870835 0.71488045691904 0.12505456840762 118.710 > 69 72 Sn 0.89233777870835 0.71488045691904 0.12505456840762 118.710 > 69 73 Sn 0.35766222129165 0.28511954308096 0.62505456840762 118.710 > 73 74 Sn 0.85766222129165 0.28511954308096 0.62505456840762 118.710 > 73 75 Sn 0.35766222129165 0.78511954308096 0.62505456840762 118.710 > 73 76 Sn 0.85766222129165 0.78511954308096 0.62505456840762 118.710 > 73 77 Sn 0.10766222129165 0.46488045691904 0.37494543159238 118.710 > 77 78 Sn 0.60766222129165 0.46488045691904 0.37494543159238 118.710 > 77 79 Sn 0.10766222129165 0.96488045691904 0.37494543159238 118.710 > 77 80 Sn 0.60766222129165 0.96488045691904 0.37494543159238 118.710 > 77 81 Te 0.16059904347002 0.33927576677809 0.46901237488420 127.600 > 81 82 Te 0.66059904347002 0.33927576677809 0.46901237488420 127.600 > 81 83 Te 0.16059904347002 0.83927576677809 0.46901237488420 127.600 > 81 84 Te 0.66059904347002 0.83927576677809 0.46901237488420 127.600 > 81 85 Te 0.41059904347002 0.41072423322191 0.53098762511580 127.600 > 85 86 Te 0.91059904347002 0.41072423322191 0.53098762511580 127.600 > 85 87 Te 0.41059904347002 0.91072423322191 0.53098762511580 127.600 > 85 88 Te 0.91059904347002 0.91072423322191 0.53098762511580 127.600 > 85 89 Te 0.33940095652998 0.08927576677809 0.03098762511580 127.600 > 89 90 Te 0.83940095652998 0.08927576677809 0.03098762511580 127.600 > 89 91 Te 0.33940095652998 0.58927576677809 0.03098762511580 127.600 > 89 92 Te 0.83940095652998 0.58927576677809 0.03098762511580 127.600 > 89 93 Te 0.08940095652998 0.16072423322191 0.96901237488420 127.600 > 93 94 Te 0.58940095652998 0.16072423322191 0.96901237488420 127.600 > 93 95 Te 0.08940095652998 0.66072423322191 0.96901237488420 127.600 > 93 96 Te 0.58940095652998 0.66072423322191 0.96901237488420 127.600 > 93 97 Te 0.48884205401625 0.41871650808137 0.26278451173444 127.600 > 97 98 Te 0.98884205401625 0.41871650808137 0.26278451173444 127.600 > 97 99 Te 0.48884205401625 0.91871650808137 0.26278451173444 127.600 > 97 100 Te 0.98884205401625 0.91871650808137 0.26278451173444 127.600 > 97 101 Te 0.23884205401625 0.33128349191863 0.73721548826556 127.600 > 101 102 Te 0.73884205401625 0.33128349191863 0.73721548826556 127.600 > 101 103 Te 0.23884205401625 0.83128349191863 0.73721548826556 127.600 > 101 104 Te 0.73884205401625 0.83128349191863 0.73721548826556 127.600 > 101 105 Te 0.01115794598375 0.16871650808137 0.23721548826556 127.600 > 105 106 Te 0.51115794598375 0.16871650808137 0.23721548826556 127.600 > 105 107 Te 0.01115794598375 0.66871650808137 0.23721548826556 127.600 > 105 108 Te 0.51115794598375 0.66871650808137 0.23721548826556 127.600 > 105 109 Te 0.26115794598375 0.08128349191863 0.76278451173444 127.600 > 109 110 Te 0.76115794598375 0.08128349191863 0.76278451173444 127.600 > 109 111 Te 0.26115794598375 0.58128349191863 0.76278451173444 127.600 > 109 112 Te 0.76115794598375 0.58128349191863 0.76278451173444 127.600 > 109 113 Te 0.06761485980572 0.08236594289025 0.48959081772339 127.600 > 113 114 Te 0.56761485980572 0.08236594289025 0.48959081772339 127.600 > 113 115 Te 0.06761485980572 0.58236594289025 0.48959081772339 127.600 > 113 116 Te 0.56761485980572 0.58236594289025 0.48959081772339 127.600 > 113 117 Te 0.31761485980572 0.16763405710975 0.51040918227661 127.600 > 117 118 Te 0.81761485980572 0.16763405710975 0.51040918227661 127.600 > 117 119 Te 0.31761485980572 0.66763405710975 0.51040918227661 127.600 > 117 120 Te 0.81761485980572 0.66763405710975 0.51040918227661 127.600 > 117 121 Te 0.43238514019428 0.33236594289025 0.01040918227661 127.600 > 121 122 Te 0.93238514019428 0.33236594289025 0.01040918227661 127.600 > 121 123 Te 0.43238514019428 0.83236594289025 0.01040918227661 127.600 > 121 124 Te 0.93238514019428 0.83236594289025 0.01040918227661 127.600 > 121 125 Te 0.18238514019428 0.41763405710975 0.98959081772339 127.600 > 125 126 Te 0.68238514019428 0.41763405710975 0.98959081772339 127.600 > 125 127 Te 0.18238514019428 0.91763405710975 0.98959081772339 127.600 > 125 128 Te 0.68238514019428 0.91763405710975 0.98959081772339 127.600 > 125 129 Te 0.24007496186454 0.02186814278862 0.29149340897891 127.600 > 129 130 Te 0.74007496186454 0.02186814278862 0.29149340897891 127.600 > 129 131 Te 0.24007496186454 0.52186814278862 0.29149340897891 127.600 > 129 132 Te 0.74007496186454 0.52186814278862 0.29149340897891 127.600 > 129 133 Te 0.49007496186454 0.22813185721138 0.70850659102109 127.600 > 133 134 Te 0.99007496186454 0.22813185721138 0.70850659102109 127.600 > 133 135 Te 0.49007496186454 0.72813185721138 0.70850659102109 127.600 > 133 136 Te 0.99007496186454 0.72813185721138 0.70850659102109 127.600 > 133 137 Te 0.25992503813546 0.27186814278862 0.20850659102109 127.600 > 137 138 Te 0.75992503813546 0.27186814278862 0.20850659102109 127.600 > 137 139 Te 0.25992503813546 0.77186814278862 0.20850659102109 127.600 > 137 140 Te 0.75992503813546 0.77186814278862 0.20850659102109 127.600 > 137 141 Te 0.00992503813546 0.47813185721138 0.79149340897891 127.600 > 141 142 Te 0.50992503813546 0.47813185721138 0.79149340897891 127.600 > 141 143 Te 0.00992503813546 0.97813185721138 0.79149340897891 127.600 > 141 144 Te 0.50992503813546 0.97813185721138 0.79149340897891 127.600 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7272064 0.0000000 0.0000000 0.0000000 8.0163662 0.0000000 0.0000000 0.0000000 7.9376077 -------------------------- Born effective charges -------------------------- 1 Na 1.0809292 -0.0954632 0.1475521 0.0227203 1.4998121 -0.0965333 0.3413835 0.2275603 1.3443830 2 Na 1.0809292 0.0954632 -0.1475521 -0.0227203 1.4998121 -0.0965333 -0.3413835 0.2275603 1.3443830 3 Na 1.0809292 0.0954632 0.1475521 -0.0227203 1.4998121 0.0965333 0.3413835 -0.2275603 1.3443830 4 Na 1.0809292 -0.0954632 -0.1475521 0.0227203 1.4998121 0.0965333 -0.3413835 -0.2275603 1.3443830 5 Na 1.3042680 0.0691634 0.2599057 -0.0377899 0.9274693 -0.0515505 -0.2236042 0.1389687 1.2514631 6 Na 1.3042680 -0.0691634 -0.2599057 0.0377899 0.9274693 -0.0515505 0.2236042 0.1389687 1.2514631 7 Na 1.3042680 -0.0691634 0.2599057 0.0377899 0.9274693 0.0515505 -0.2236042 -0.1389687 1.2514631 8 Na 1.3042680 0.0691634 -0.2599057 -0.0377899 0.9274693 0.0515505 0.2236042 -0.1389687 1.2514631 9 Na 1.4122517 0.1019431 -0.0032323 0.1099062 1.2925972 0.0226701 -0.3165487 0.2014944 1.2621233 10 Na 1.4122517 -0.1019431 0.0032323 -0.1099062 1.2925972 0.0226701 0.3165487 0.2014944 1.2621233 11 Na 1.4122517 -0.1019431 -0.0032323 -0.1099062 1.2925972 -0.0226701 -0.3165487 -0.2014944 1.2621233 12 Na 1.4122517 0.1019431 0.0032323 0.1099062 1.2925972 -0.0226701 0.3165487 -0.2014944 1.2621233 13 Na 1.2114948 0.1736247 -0.0328763 0.2410169 1.3736782 0.0988805 0.3108463 -0.2284141 1.2895243 14 Na 1.2114948 -0.1736247 0.0328763 -0.2410169 1.3736782 0.0988805 -0.3108463 -0.2284141 1.2895243 15 Na 1.2114948 -0.1736247 -0.0328763 -0.2410169 1.3736782 -0.0988805 0.3108463 0.2284141 1.2895243 16 Na 1.2114948 0.1736247 0.0328763 0.2410169 1.3736782 -0.0988805 -0.3108463 0.2284141 1.2895243 17 Sn 2.7663950 -0.0824369 0.2093841 0.2857031 2.6834279 0.2240356 0.0077177 -0.0299384 2.0918980 18 Sn 2.7663950 0.0824369 -0.2093841 -0.2857031 2.6834279 0.2240356 -0.0077177 -0.0299384 2.0918980 19 Sn 2.7663950 0.0824369 0.2093841 -0.2857031 2.6834279 -0.2240356 0.0077177 0.0299384 2.0918980 20 Sn 2.7663950 -0.0824369 -0.2093841 0.2857031 2.6834279 -0.2240356 -0.0077177 0.0299384 2.0918980 21 Te -1.3417628 -0.0926078 0.1200969 -0.2195154 -1.8992233 0.3430381 0.1244763 0.1061495 -1.7037679 22 Te -1.3417628 0.0926078 -0.1200969 0.2195154 -1.8992233 0.3430381 -0.1244763 0.1061495 -1.7037679 23 Te -1.3417628 0.0926078 0.1200969 0.2195154 -1.8992233 -0.3430381 0.1244763 -0.1061495 -1.7037679 24 Te -1.3417628 -0.0926078 -0.1200969 -0.2195154 -1.8992233 -0.3430381 -0.1244763 -0.1061495 -1.7037679 25 Te -2.2737097 -0.0652864 -0.2862227 -0.1444401 -1.6196258 0.2370526 -0.3598492 0.0197459 -1.8153367 26 Te -2.2737097 0.0652864 0.2862227 0.1444401 -1.6196258 0.2370526 0.3598492 0.0197459 -1.8153367 27 Te -2.2737097 0.0652864 -0.2862227 0.1444401 -1.6196258 -0.2370526 -0.3598492 -0.0197459 -1.8153367 28 Te -2.2737097 -0.0652864 0.2862227 -0.1444401 -1.6196258 -0.2370526 0.3598492 -0.0197459 -1.8153367 29 Te -1.8075312 0.1364893 -0.0480643 -0.1956265 -2.5124578 -0.2128404 -0.0516672 0.1127974 -2.0471873 30 Te -1.8075312 -0.1364893 0.0480643 0.1956265 -2.5124578 -0.2128404 0.0516672 0.1127974 -2.0471873 31 Te -1.8075312 -0.1364893 -0.0480643 0.1956265 -2.5124578 0.2128404 -0.0516672 -0.1127974 -2.0471873 32 Te -1.8075312 0.1364893 0.0480643 -0.1956265 -2.5124578 0.2128404 0.0516672 -0.1127974 -2.0471873 33 Te -2.3523349 -0.1540278 0.3023821 -0.3150689 -1.7456778 -0.0092587 0.1140350 -0.0395747 -1.6730999 34 Te -2.3523349 0.1540278 -0.3023821 0.3150689 -1.7456778 -0.0092587 -0.1140350 -0.0395747 -1.6730999 35 Te -2.3523349 0.1540278 0.3023821 0.3150689 -1.7456778 0.0092587 0.1140350 0.0395747 -1.6730999 36 Te -2.3523349 -0.1540278 -0.3023821 -0.3150689 -1.7456778 0.0092587 -0.1140350 0.0395747 -1.6730999 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.40, Number of G-points: 301, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 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 0.479 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 11.499 0.000 0.000) 11.499 0.280 ( 14.466 0.000 0.000) 14.466 0.375 ( 11.316 0.000 0.000) 11.316 0.606 ( 14.070 0.000 0.000) 14.070 0.659 ( 3.790 0.000 0.000) 3.790 0.851 ( 2.611 0.000 0.000) 2.611 0.858 ( -3.019 0.000 0.000) 3.019 0.960 ( 2.353 0.000 0.000) 2.353 0.984 ( 1.902 0.000 0.000) 1.902 1.056 ( 0.685 0.000 0.000) 0.685 1.063 ( -0.129 0.000 0.000) 0.129 1.075 ( -1.091 0.000 0.000) 1.091 1.162 ( -0.661 0.000 0.000) 0.661 1.184 ( -2.432 0.000 0.000) 2.432 1.223 ( -0.014 0.000 0.000) 0.014 1.239 ( -0.441 0.000 0.000) 0.441 1.288 ( 2.705 0.000 0.000) 2.705 1.326 ( -1.987 0.000 0.000) 1.987 1.344 ( -0.459 0.000 0.000) 0.459 1.369 ( 2.027 0.000 0.000) 2.027 1.462 ( 0.701 0.000 0.000) 0.701 1.480 ( -2.415 0.000 0.000) 2.415 1.520 ( 1.101 0.000 0.000) 1.101 1.539 ( -2.092 0.000 0.000) 2.092 1.586 ( -1.715 0.000 0.000) 1.715 1.645 ( 1.989 0.000 0.000) 1.989 1.669 ( -3.580 0.000 0.000) 3.580 1.689 ( 4.252 0.000 0.000) 4.252 1.723 ( 3.891 0.000 0.000) 3.891 1.748 ( -0.285 0.000 0.000) 0.285 1.865 ( -0.875 0.000 0.000) 0.875 1.935 ( -2.468 0.000 0.000) 2.468 1.947 ( -3.518 0.000 0.000) 3.518 1.964 ( -2.301 0.000 0.000) 2.301 1.980 ( -0.942 0.000 0.000) 0.942 2.019 ( -4.054 0.000 0.000) 4.054 2.028 ( 2.015 0.000 0.000) 2.015 2.057 ( 2.059 0.000 0.000) 2.059 2.080 ( 1.886 0.000 0.000) 1.886 2.095 ( 1.423 0.000 0.000) 1.423 2.140 ( 1.274 0.000 0.000) 1.274 2.171 ( 2.788 0.000 0.000) 2.788 2.224 ( 2.856 0.000 0.000) 2.856 2.245 ( -1.840 0.000 0.000) 1.840 2.287 ( 1.523 0.000 0.000) 1.523 2.305 ( 1.242 0.000 0.000) 1.242 2.404 ( 0.060 0.000 0.000) 0.060 2.433 ( 1.734 0.000 0.000) 1.734 3.085 ( -2.210 0.000 0.000) 2.210 3.139 ( -1.167 0.000 0.000) 1.167 3.155 ( 0.213 0.000 0.000) 0.213 3.181 ( -0.916 0.000 0.000) 0.916 3.219 ( -1.435 0.000 0.000) 1.435 3.237 ( -1.190 0.000 0.000) 1.190 3.253 ( -0.232 0.000 0.000) 0.232 3.299 ( -0.383 0.000 0.000) 0.383 3.405 ( -0.573 0.000 0.000) 0.573 3.452 ( 3.033 0.000 0.000) 3.033 3.540 ( -0.379 0.000 0.000) 0.379 3.579 ( -1.146 0.000 0.000) 1.146 3.593 ( 0.145 0.000 0.000) 0.145 3.610 ( 1.249 0.000 0.000) 1.249 3.612 ( -0.043 0.000 0.000) 0.043 3.636 ( -2.346 0.000 0.000) 2.346 3.720 ( 2.399 0.000 0.000) 2.399 3.763 ( -1.879 0.000 0.000) 1.879 3.767 ( 1.313 0.000 0.000) 1.313 3.807 ( 0.808 0.000 0.000) 0.808 3.826 ( -0.764 0.000 0.000) 0.764 3.891 ( -1.146 0.000 0.000) 1.146 3.917 ( 0.941 0.000 0.000) 0.941 4.024 ( -2.284 0.000 0.000) 2.284 4.053 ( 0.269 0.000 0.000) 0.269 4.108 ( 2.557 0.000 0.000) 2.557 4.124 ( -2.224 0.000 0.000) 2.224 4.147 ( 3.635 0.000 0.000) 3.635 4.192 ( -2.552 0.000 0.000) 2.552 4.212 ( 0.625 0.000 0.000) 0.625 4.228 ( -2.156 0.000 0.000) 2.156 4.261 ( 0.633 0.000 0.000) 0.633 4.324 ( 2.862 0.000 0.000) 2.862 4.357 ( 0.945 0.000 0.000) 0.945 4.438 ( -0.461 0.000 0.000) 0.461 4.481 ( -3.818 0.000 0.000) 3.818 4.511 ( 1.769 0.000 0.000) 1.769 4.517 ( 1.488 0.000 0.000) 1.488 4.599 ( 1.679 0.000 0.000) 1.679 4.762 ( 1.218 0.000 0.000) 1.218 4.781 ( -0.300 0.000 0.000) 0.300 4.793 ( -1.348 0.000 0.000) 1.348 4.801 ( -0.839 0.000 0.000) 0.839 4.886 ( -2.475 0.000 0.000) 2.475 5.274 ( -0.457 0.000 0.000) 0.457 5.371 ( 0.259 0.000 0.000) 0.259 5.384 ( -2.259 0.000 0.000) 2.259 5.392 ( 1.240 0.000 0.000) 1.240 5.441 ( -2.240 0.000 0.000) 2.240 5.503 ( 0.890 0.000 0.000) 0.890 5.527 ( 0.271 0.000 0.000) 0.271 5.573 ( 1.310 0.000 0.000) 1.310 5.592 ( -2.401 0.000 0.000) 2.401 5.695 ( 1.706 0.000 0.000) 1.706 5.741 ( -1.538 0.000 0.000) 1.538 5.745 ( -1.665 0.000 0.000) 1.665 5.773 ( -0.513 0.000 0.000) 0.513 5.783 ( -0.228 0.000 0.000) 0.228 5.866 ( -0.756 0.000 0.000) 0.756 5.869 ( 0.266 0.000 0.000) 0.266 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 8.944 0.000 0.000) 8.944 0.512 ( 5.402 0.000 0.000) 5.402 0.566 ( 14.284 0.000 0.000) 14.284 0.659 ( -1.373 0.000 0.000) 1.373 0.768 ( -5.441 0.000 0.000) 5.441 0.893 ( 1.143 0.000 0.000) 1.143 0.940 ( -2.643 0.000 0.000) 2.643 0.964 ( 14.250 0.000 0.000) 14.250 1.025 ( 1.691 0.000 0.000) 1.691 1.029 ( -3.048 0.000 0.000) 3.048 1.089 ( -0.592 0.000 0.000) 0.592 1.121 ( 1.531 0.000 0.000) 1.531 1.137 ( -0.167 0.000 0.000) 0.167 1.149 ( 3.131 0.000 0.000) 3.131 1.214 ( -0.404 0.000 0.000) 0.404 1.280 ( 3.433 0.000 0.000) 3.433 1.313 ( 1.397 0.000 0.000) 1.397 1.317 ( -1.416 0.000 0.000) 1.416 1.356 ( 4.017 0.000 0.000) 4.017 1.382 ( 0.537 0.000 0.000) 0.537 1.459 ( -0.209 0.000 0.000) 0.209 1.479 ( -0.278 0.000 0.000) 0.278 1.502 ( -2.281 0.000 0.000) 2.281 1.554 ( 1.572 0.000 0.000) 1.572 1.554 ( -4.756 0.000 0.000) 4.756 1.581 ( -1.615 0.000 0.000) 1.615 1.676 ( 0.061 0.000 0.000) 0.061 1.732 ( 3.308 0.000 0.000) 3.308 1.750 ( -2.576 0.000 0.000) 2.576 1.805 ( 3.556 0.000 0.000) 3.556 1.836 ( -1.796 0.000 0.000) 1.796 1.854 ( -1.345 0.000 0.000) 1.345 1.904 ( -0.044 0.000 0.000) 0.044 1.948 ( -2.237 0.000 0.000) 2.237 1.951 ( -0.992 0.000 0.000) 0.992 1.992 ( 1.911 0.000 0.000) 1.911 2.055 ( -0.774 0.000 0.000) 0.774 2.075 ( -4.115 0.000 0.000) 4.115 2.114 ( 1.429 0.000 0.000) 1.429 2.132 ( 0.966 0.000 0.000) 0.966 2.161 ( 1.968 0.000 0.000) 1.968 2.191 ( 5.867 0.000 0.000) 5.867 2.253 ( 0.606 0.000 0.000) 0.606 2.255 ( 0.603 0.000 0.000) 0.603 2.292 ( -2.436 0.000 0.000) 2.436 2.315 ( 0.339 0.000 0.000) 0.339 2.434 ( 2.277 0.000 0.000) 2.277 2.469 ( 1.362 0.000 0.000) 1.362 3.041 ( -0.923 0.000 0.000) 0.923 3.126 ( -1.175 0.000 0.000) 1.175 3.131 ( -3.087 0.000 0.000) 3.087 3.146 ( -2.290 0.000 0.000) 2.290 3.201 ( -0.517 0.000 0.000) 0.517 3.210 ( 1.077 0.000 0.000) 1.077 3.247 ( -0.603 0.000 0.000) 0.603 3.281 ( -1.872 0.000 0.000) 1.872 3.434 ( 3.163 0.000 0.000) 3.163 3.510 ( 1.946 0.000 0.000) 1.946 3.522 ( -1.192 0.000 0.000) 1.192 3.561 ( -1.029 0.000 0.000) 1.029 3.586 ( -0.169 0.000 0.000) 0.169 3.604 ( -0.675 0.000 0.000) 0.675 3.627 ( 0.707 0.000 0.000) 0.707 3.638 ( 1.759 0.000 0.000) 1.759 3.732 ( -0.492 0.000 0.000) 0.492 3.758 ( -2.481 0.000 0.000) 2.481 3.769 ( 2.628 0.000 0.000) 2.628 3.831 ( 1.328 0.000 0.000) 1.328 3.833 ( 1.231 0.000 0.000) 1.231 3.866 ( -1.254 0.000 0.000) 1.254 3.943 ( 1.591 0.000 0.000) 1.591 3.991 ( 0.036 0.000 0.000) 0.036 4.042 ( -1.946 0.000 0.000) 1.946 4.055 ( -4.558 0.000 0.000) 4.558 4.115 ( -2.525 0.000 0.000) 2.525 4.157 ( -3.630 0.000 0.000) 3.630 4.175 ( 1.773 0.000 0.000) 1.773 4.213 ( 1.650 0.000 0.000) 1.650 4.216 ( 0.432 0.000 0.000) 0.432 4.301 ( -0.592 0.000 0.000) 0.592 4.346 ( 1.863 0.000 0.000) 1.863 4.378 ( 1.895 0.000 0.000) 1.895 4.424 ( -1.756 0.000 0.000) 1.756 4.436 ( 0.064 0.000 0.000) 0.064 4.550 ( 2.030 0.000 0.000) 2.030 4.574 ( 2.492 0.000 0.000) 2.492 4.637 ( 3.122 0.000 0.000) 3.122 4.762 ( -1.277 0.000 0.000) 1.277 4.768 ( -1.548 0.000 0.000) 1.548 4.778 ( -0.884 0.000 0.000) 0.884 4.786 ( 0.857 0.000 0.000) 0.857 4.829 ( -2.984 0.000 0.000) 2.984 5.267 ( -0.037 0.000 0.000) 0.037 5.328 ( -3.029 0.000 0.000) 3.029 5.379 ( 0.157 0.000 0.000) 0.157 5.394 ( -2.154 0.000 0.000) 2.154 5.422 ( 1.833 0.000 0.000) 1.833 5.492 ( -1.357 0.000 0.000) 1.357 5.520 ( -1.311 0.000 0.000) 1.311 5.534 ( -3.200 0.000 0.000) 3.200 5.618 ( 2.953 0.000 0.000) 2.953 5.691 ( -1.441 0.000 0.000) 1.441 5.725 ( -0.021 0.000 0.000) 0.021 5.741 ( 0.715 0.000 0.000) 0.715 5.767 ( 0.163 0.000 0.000) 0.163 5.776 ( -0.454 0.000 0.000) 0.454 5.861 ( 0.382 0.000 0.000) 0.382 5.875 ( 0.171 0.000 0.000) 0.171 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -3.614 0.000 0.000) 3.614 0.571 ( 3.614 0.000 0.000) 3.614 0.644 ( -3.972 0.000 0.000) 3.972 0.644 ( 3.972 0.000 0.000) 3.972 0.848 ( -11.824 0.000 0.000) 11.824 0.848 ( 11.824 0.000 0.000) 11.824 0.905 ( -0.635 0.000 0.000) 0.635 0.905 ( 0.635 0.000 0.000) 0.635 1.046 ( -0.931 0.000 0.000) 0.931 1.046 ( 0.931 0.000 0.000) 0.931 1.128 ( -0.655 0.000 0.000) 0.655 1.128 ( 0.655 0.000 0.000) 0.655 1.212 ( -7.257 0.000 0.000) 7.257 1.212 ( 7.257 0.000 0.000) 7.257 1.223 ( -1.587 0.000 0.000) 1.587 1.223 ( 1.587 0.000 0.000) 1.587 1.379 ( -0.822 0.000 0.000) 0.822 1.379 ( 0.822 0.000 0.000) 0.822 1.396 ( -1.877 0.000 0.000) 1.877 1.396 ( 1.877 0.000 0.000) 1.877 1.448 ( -1.674 0.000 0.000) 1.674 1.448 ( 1.674 0.000 0.000) 1.674 1.464 ( -0.003 0.000 0.000) 0.003 1.464 ( 0.003 0.000 0.000) 0.003 1.579 ( -0.557 0.000 0.000) 0.557 1.579 ( 0.557 0.000 0.000) 0.557 1.680 ( -2.225 0.000 0.000) 2.225 1.680 ( 2.225 0.000 0.000) 2.225 1.805 ( -2.271 0.000 0.000) 2.271 1.805 ( 2.271 0.000 0.000) 2.271 1.848 ( -1.083 0.000 0.000) 1.083 1.848 ( 1.083 0.000 0.000) 1.083 1.923 ( -2.782 0.000 0.000) 2.782 1.923 ( 2.782 0.000 0.000) 2.782 1.950 ( -2.036 0.000 0.000) 2.036 1.950 ( 2.036 0.000 0.000) 2.036 2.041 ( -2.432 0.000 0.000) 2.432 2.041 ( 2.432 0.000 0.000) 2.432 2.151 ( -1.627 0.000 0.000) 1.627 2.151 ( 1.627 0.000 0.000) 1.627 2.220 ( -3.198 0.000 0.000) 3.198 2.220 ( 3.198 0.000 0.000) 3.198 2.259 ( -0.136 0.000 0.000) 0.136 2.259 ( 0.136 0.000 0.000) 0.136 2.286 ( -3.133 0.000 0.000) 3.133 2.286 ( 3.133 0.000 0.000) 3.133 2.470 ( -1.210 0.000 0.000) 1.210 2.470 ( 1.210 0.000 0.000) 1.210 3.063 ( -2.928 0.000 0.000) 2.928 3.063 ( 2.928 0.000 0.000) 2.928 3.114 ( -0.633 0.000 0.000) 0.633 3.114 ( 0.633 0.000 0.000) 0.633 3.222 ( -1.750 0.000 0.000) 1.750 3.222 ( 1.750 0.000 0.000) 1.750 3.241 ( -1.873 0.000 0.000) 1.873 3.241 ( 1.873 0.000 0.000) 1.873 3.492 ( -2.212 0.000 0.000) 2.212 3.492 ( 2.212 0.000 0.000) 2.212 3.536 ( -1.267 0.000 0.000) 1.267 3.536 ( 1.267 0.000 0.000) 1.267 3.592 ( -0.559 0.000 0.000) 0.559 3.592 ( 0.559 0.000 0.000) 0.559 3.649 ( -1.698 0.000 0.000) 1.698 3.649 ( 1.698 0.000 0.000) 1.698 3.725 ( -0.515 0.000 0.000) 0.515 3.725 ( 0.515 0.000 0.000) 0.515 3.819 ( -2.078 0.000 0.000) 2.078 3.819 ( 2.078 0.000 0.000) 2.078 3.866 ( -0.789 0.000 0.000) 0.789 3.866 ( 0.789 0.000 0.000) 0.789 3.971 ( -2.163 0.000 0.000) 2.163 3.971 ( 2.163 0.000 0.000) 2.163 4.011 ( -1.434 0.000 0.000) 1.434 4.011 ( 1.434 0.000 0.000) 1.434 4.089 ( -2.003 0.000 0.000) 2.003 4.089 ( 2.003 0.000 0.000) 2.003 4.224 ( -0.644 0.000 0.000) 0.644 4.224 ( 0.644 0.000 0.000) 0.644 4.241 ( -3.038 0.000 0.000) 3.038 4.241 ( 3.038 0.000 0.000) 3.038 4.400 ( -0.419 0.000 0.000) 0.419 4.400 ( 0.419 0.000 0.000) 0.419 4.417 ( -2.222 0.000 0.000) 2.222 4.417 ( 2.222 0.000 0.000) 2.222 4.582 ( -0.997 0.000 0.000) 0.997 4.582 ( 0.997 0.000 0.000) 0.997 4.723 ( -4.344 0.000 0.000) 4.344 4.723 ( 4.344 0.000 0.000) 4.344 4.750 ( -0.370 0.000 0.000) 0.370 4.750 ( 0.370 0.000 0.000) 0.370 4.797 ( -0.455 0.000 0.000) 0.455 4.797 ( 0.455 0.000 0.000) 0.455 5.281 ( -1.566 0.000 0.000) 1.566 5.281 ( 1.566 0.000 0.000) 1.566 5.373 ( -0.126 0.000 0.000) 0.126 5.373 ( 0.126 0.000 0.000) 0.126 5.468 ( -2.922 0.000 0.000) 2.922 5.468 ( 2.922 0.000 0.000) 2.922 5.492 ( -1.342 0.000 0.000) 1.342 5.492 ( 1.342 0.000 0.000) 1.342 5.665 ( -1.576 0.000 0.000) 1.576 5.665 ( 1.576 0.000 0.000) 1.576 5.735 ( -0.971 0.000 0.000) 0.971 5.735 ( 0.971 0.000 0.000) 0.971 5.772 ( -0.113 0.000 0.000) 0.113 5.772 ( 0.113 0.000 0.000) 0.113 5.872 ( -0.477 0.000 0.000) 0.477 5.872 ( 0.477 0.000 0.000) 0.477 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.17 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 11.985 0.000) 11.985 0.247 ( 0.000 12.179 0.000) 12.179 0.471 ( 0.000 22.631 0.000) 22.631 0.621 ( 0.000 6.652 0.000) 6.652 0.650 ( 0.000 8.998 0.000) 8.998 0.756 ( 0.000 -3.144 0.000) 3.144 0.849 ( 0.000 -5.512 0.000) 5.512 0.895 ( 0.000 0.575 0.000) 0.575 0.969 ( 0.000 0.527 0.000) 0.527 1.076 ( 0.000 -1.617 0.000) 1.617 1.098 ( 0.000 3.281 0.000) 3.281 1.144 ( 0.000 -0.439 0.000) 0.439 1.162 ( 0.000 2.087 0.000) 2.087 1.225 ( 0.000 2.981 0.000) 2.981 1.233 ( 0.000 2.549 0.000) 2.549 1.273 ( 0.000 3.188 0.000) 3.188 1.297 ( 0.000 2.996 0.000) 2.996 1.330 ( 0.000 1.940 0.000) 1.940 1.346 ( 0.000 -0.110 0.000) 0.110 1.439 ( 0.000 0.772 0.000) 0.772 1.449 ( 0.000 -1.925 0.000) 1.925 1.510 ( 0.000 0.557 0.000) 0.557 1.526 ( 0.000 -0.881 0.000) 0.881 1.576 ( 0.000 -1.893 0.000) 1.893 1.593 ( 0.000 -3.466 0.000) 3.466 1.603 ( 0.000 2.282 0.000) 2.282 1.650 ( 0.000 2.281 0.000) 2.281 1.684 ( 0.000 4.249 0.000) 4.249 1.758 ( 0.000 -0.782 0.000) 0.782 1.785 ( 0.000 -1.344 0.000) 1.344 1.897 ( 0.000 -2.924 0.000) 2.924 1.935 ( 0.000 -1.483 0.000) 1.483 1.939 ( 0.000 -1.673 0.000) 1.673 1.957 ( 0.000 -1.940 0.000) 1.940 2.003 ( 0.000 0.448 0.000) 0.448 2.015 ( 0.000 -3.502 0.000) 3.502 2.047 ( 0.000 -2.391 0.000) 2.391 2.061 ( 0.000 2.535 0.000) 2.535 2.065 ( 0.000 -1.926 0.000) 1.926 2.125 ( 0.000 0.966 0.000) 0.966 2.160 ( 0.000 -1.585 0.000) 1.585 2.162 ( 0.000 6.232 0.000) 6.232 2.216 ( 0.000 2.486 0.000) 2.486 2.282 ( 0.000 -1.761 0.000) 1.761 2.304 ( 0.000 4.019 0.000) 4.019 2.308 ( 0.000 3.162 0.000) 3.162 2.349 ( 0.000 -3.805 0.000) 3.805 2.456 ( 0.000 1.904 0.000) 1.904 3.047 ( 0.000 -2.621 0.000) 2.621 3.087 ( 0.000 -3.255 0.000) 3.255 3.186 ( 0.000 -2.602 0.000) 2.602 3.193 ( 0.000 -2.716 0.000) 2.716 3.206 ( 0.000 2.732 0.000) 2.732 3.255 ( 0.000 -0.129 0.000) 0.129 3.280 ( 0.000 -0.741 0.000) 0.741 3.312 ( 0.000 1.458 0.000) 1.458 3.425 ( 0.000 -0.502 0.000) 0.502 3.506 ( 0.000 -3.175 0.000) 3.175 3.516 ( 0.000 2.980 0.000) 2.980 3.547 ( 0.000 -1.815 0.000) 1.815 3.602 ( 0.000 0.846 0.000) 0.846 3.615 ( 0.000 0.833 0.000) 0.833 3.629 ( 0.000 -0.435 0.000) 0.435 3.663 ( 0.000 1.009 0.000) 1.009 3.697 ( 0.000 0.961 0.000) 0.961 3.739 ( 0.000 -1.166 0.000) 1.166 3.787 ( 0.000 3.125 0.000) 3.125 3.808 ( 0.000 0.562 0.000) 0.562 3.858 ( 0.000 1.055 0.000) 1.055 3.906 ( 0.000 0.168 0.000) 0.168 4.000 ( 0.000 -0.955 0.000) 0.955 4.004 ( 0.000 -2.552 0.000) 2.552 4.038 ( 0.000 -0.454 0.000) 0.454 4.060 ( 0.000 -0.246 0.000) 0.246 4.085 ( 0.000 0.047 0.000) 0.047 4.087 ( 0.000 0.851 0.000) 0.851 4.199 ( 0.000 -0.699 0.000) 0.699 4.220 ( 0.000 -1.577 0.000) 1.577 4.231 ( 0.000 0.223 0.000) 0.223 4.264 ( 0.000 0.164 0.000) 0.164 4.296 ( 0.000 0.099 0.000) 0.099 4.335 ( 0.000 0.512 0.000) 0.512 4.362 ( 0.000 1.617 0.000) 1.617 4.480 ( 0.000 -0.705 0.000) 0.705 4.522 ( 0.000 -2.095 0.000) 2.095 4.547 ( 0.000 2.273 0.000) 2.273 4.596 ( 0.000 2.383 0.000) 2.383 4.605 ( 0.000 -0.242 0.000) 0.242 4.742 ( 0.000 -0.097 0.000) 0.097 4.792 ( 0.000 0.546 0.000) 0.546 4.847 ( 0.000 -2.958 0.000) 2.958 5.004 ( 0.000 -1.914 0.000) 1.914 5.275 ( 0.000 -0.165 0.000) 0.165 5.389 ( 0.000 1.642 0.000) 1.642 5.397 ( 0.000 -1.053 0.000) 1.053 5.398 ( 0.000 2.073 0.000) 2.073 5.420 ( 0.000 -0.583 0.000) 0.583 5.489 ( 0.000 -0.133 0.000) 0.133 5.523 ( 0.000 -0.018 0.000) 0.018 5.563 ( 0.000 0.276 0.000) 0.276 5.619 ( 0.000 -0.487 0.000) 0.487 5.665 ( 0.000 0.104 0.000) 0.104 5.717 ( 0.000 -1.516 0.000) 1.516 5.739 ( 0.000 -2.438 0.000) 2.438 5.751 ( 0.000 -3.001 0.000) 3.001 5.781 ( 0.000 -0.283 0.000) 0.283 5.840 ( 0.000 -0.680 0.000) 0.680 5.912 ( 0.000 -0.515 0.000) 0.515 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.17 0.17 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 10.869 6.992 0.000) 12.924 0.378 ( 9.031 9.343 0.000) 12.994 0.553 ( 5.502 14.665 0.000) 15.663 0.664 ( 1.214 1.839 0.000) 2.203 0.730 ( 10.264 11.109 0.000) 15.125 0.764 ( 2.107 -2.875 0.000) 3.564 0.904 ( 4.260 -0.192 0.000) 4.264 0.959 ( 5.185 -1.684 0.000) 5.451 0.976 ( 1.625 0.878 0.000) 1.847 1.052 ( -2.253 0.506 0.000) 2.309 1.095 ( -0.830 2.577 0.000) 2.707 1.139 ( 0.187 0.864 0.000) 0.884 1.154 ( -1.622 1.681 0.000) 2.336 1.213 ( -2.639 1.421 0.000) 2.997 1.226 ( 1.053 3.434 0.000) 3.591 1.259 ( -0.061 2.461 0.000) 2.462 1.294 ( 0.102 1.107 0.000) 1.111 1.312 ( -1.766 -0.331 0.000) 1.797 1.357 ( -0.667 0.772 0.000) 1.020 1.409 ( -0.068 1.357 0.000) 1.359 1.457 ( -1.247 -1.342 0.000) 1.832 1.485 ( -0.373 1.695 0.000) 1.735 1.519 ( -0.522 0.296 0.000) 0.600 1.537 ( -1.299 -4.340 0.000) 4.530 1.569 ( 0.281 1.016 0.000) 1.054 1.647 ( 0.685 -0.326 0.000) 0.759 1.685 ( 0.945 -0.894 0.000) 1.301 1.730 ( -1.853 1.371 0.000) 2.305 1.739 ( 2.480 2.976 0.000) 3.873 1.742 ( -1.801 1.883 0.000) 2.606 1.856 ( -1.948 -3.460 0.000) 3.971 1.880 ( -2.285 -0.382 0.000) 2.316 1.943 ( -0.481 -0.904 0.000) 1.024 1.961 ( -1.654 -1.587 0.000) 2.292 1.985 ( 1.357 -0.478 0.000) 1.439 1.998 ( -2.654 -1.144 0.000) 2.890 2.010 ( -1.803 -1.257 0.000) 2.198 2.065 ( 0.461 0.457 0.000) 0.649 2.084 ( 0.226 2.239 0.000) 2.251 2.128 ( 0.450 -0.337 0.000) 0.562 2.167 ( 2.123 2.272 0.000) 3.109 2.196 ( 2.507 1.234 0.000) 2.794 2.235 ( 2.145 1.430 0.000) 2.578 2.260 ( -2.555 0.448 0.000) 2.594 2.297 ( -0.390 0.210 0.000) 0.443 2.327 ( 1.265 1.897 0.000) 2.280 2.374 ( 2.423 -0.841 0.000) 2.565 2.467 ( 1.387 2.176 0.000) 2.580 3.056 ( 0.274 -2.357 0.000) 2.372 3.109 ( 0.863 -3.981 0.000) 4.073 3.128 ( -3.485 -0.378 0.000) 3.506 3.184 ( -0.270 -2.555 0.000) 2.569 3.201 ( -0.531 2.689 0.000) 2.741 3.251 ( -0.127 -0.149 0.000) 0.196 3.286 ( -1.335 2.138 0.000) 2.521 3.300 ( 0.734 -0.448 0.000) 0.860 3.428 ( 0.289 0.050 0.000) 0.293 3.464 ( -1.086 1.242 0.000) 1.650 3.533 ( -0.251 -0.011 0.000) 0.252 3.558 ( -1.032 -0.757 0.000) 1.280 3.571 ( 0.422 -1.283 0.000) 1.350 3.602 ( -1.039 0.130 0.000) 1.047 3.651 ( 1.085 1.621 0.000) 1.951 3.663 ( 0.166 1.968 0.000) 1.975 3.703 ( 0.993 -0.604 0.000) 1.162 3.747 ( -0.584 -1.694 0.000) 1.792 3.782 ( -0.630 0.972 0.000) 1.158 3.814 ( -0.543 0.977 0.000) 1.118 3.838 ( -0.656 0.629 0.000) 0.908 3.907 ( -0.236 0.096 0.000) 0.255 3.921 ( -1.759 1.271 0.000) 2.171 4.013 ( -2.558 -0.627 0.000) 2.634 4.035 ( 0.388 -2.068 0.000) 2.105 4.078 ( 1.028 -3.293 0.000) 3.450 4.106 ( 1.868 -0.244 0.000) 1.884 4.159 ( 2.384 0.767 0.000) 2.504 4.184 ( -1.862 -0.467 0.000) 1.920 4.208 ( -0.817 -1.034 0.000) 1.317 4.220 ( 0.692 0.071 0.000) 0.696 4.268 ( -0.677 -0.655 0.000) 0.942 4.320 ( 2.756 0.156 0.000) 2.761 4.361 ( 0.001 0.516 0.000) 0.516 4.394 ( 2.234 -2.207 0.000) 3.141 4.467 ( -1.690 -0.836 0.000) 1.885 4.492 ( -0.292 -0.589 0.000) 0.657 4.567 ( 1.384 2.337 0.000) 2.716 4.625 ( 1.879 2.611 0.000) 3.217 4.660 ( 3.771 -3.437 0.000) 5.103 4.756 ( 1.074 -0.206 0.000) 1.094 4.794 ( 0.347 1.069 0.000) 1.124 4.826 ( -2.046 -2.502 0.000) 3.232 4.956 ( -3.345 2.515 0.000) 4.185 5.270 ( -0.677 -0.395 0.000) 0.784 5.364 ( -1.713 -1.202 0.000) 2.093 5.384 ( -0.129 0.690 0.000) 0.702 5.397 ( -1.391 0.036 0.000) 1.391 5.426 ( -0.348 -1.984 0.000) 2.015 5.458 ( -0.267 1.097 0.000) 1.129 5.532 ( -1.009 -2.443 0.000) 2.643 5.573 ( -0.288 0.496 0.000) 0.574 5.616 ( 0.501 1.766 0.000) 1.835 5.674 ( 0.760 -1.560 0.000) 1.736 5.716 ( -1.355 -1.735 0.000) 2.201 5.727 ( 0.202 -1.616 0.000) 1.629 5.758 ( 0.452 -2.063 0.000) 2.112 5.776 ( -0.436 -0.404 0.000) 0.594 5.853 ( 0.997 -0.088 0.000) 1.001 5.895 ( -0.892 0.771 0.000) 1.180 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.33 0.17 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 6.816 7.052 0.000) 9.808 0.593 ( 12.424 3.660 0.000) 12.952 0.642 ( 3.520 9.820 0.000) 10.432 0.669 ( 0.682 3.931 0.000) 3.990 0.798 ( 0.633 2.973 0.000) 3.040 0.913 ( 1.268 0.711 0.000) 1.454 0.964 ( 0.421 4.959 0.000) 4.977 0.979 ( -1.217 -1.082 0.000) 1.628 1.021 ( 2.428 2.909 0.000) 3.789 1.087 ( 3.926 -0.737 0.000) 3.995 1.103 ( -2.114 2.306 0.000) 3.128 1.119 ( 3.267 -0.894 0.000) 3.387 1.147 ( -0.454 2.604 0.000) 2.643 1.183 ( 1.170 4.165 0.000) 4.326 1.214 ( 0.968 0.244 0.000) 0.998 1.272 ( -0.386 -2.143 0.000) 2.177 1.309 ( 3.346 0.145 0.000) 3.349 1.328 ( 2.763 1.281 0.000) 3.045 1.338 ( -0.519 -0.056 0.000) 0.522 1.406 ( -0.347 0.833 0.000) 0.902 1.438 ( -0.522 -1.711 0.000) 1.789 1.478 ( -1.242 0.149 0.000) 1.251 1.525 ( 0.947 -2.071 0.000) 2.278 1.542 ( -1.042 1.588 0.000) 1.899 1.564 ( 0.384 0.158 0.000) 0.415 1.603 ( -5.440 2.255 0.000) 5.889 1.665 ( -1.540 -0.804 0.000) 1.737 1.692 ( 0.651 -1.842 0.000) 1.953 1.727 ( 0.679 -2.033 0.000) 2.143 1.810 ( -1.438 -1.643 0.000) 2.183 1.834 ( 2.480 1.617 0.000) 2.960 1.869 ( 1.315 2.283 0.000) 2.635 1.926 ( -2.328 -0.352 0.000) 2.354 1.946 ( -1.306 1.813 0.000) 2.234 1.948 ( -0.892 -1.346 0.000) 1.615 1.972 ( 1.018 -1.057 0.000) 1.467 2.022 ( -0.855 -3.289 0.000) 3.398 2.077 ( 0.400 1.224 0.000) 1.287 2.091 ( 1.752 -0.051 0.000) 1.753 2.127 ( -2.156 -0.916 0.000) 2.342 2.191 ( 1.499 1.732 0.000) 2.291 2.241 ( 2.236 1.683 0.000) 2.799 2.243 ( 0.720 -1.217 0.000) 1.414 2.258 ( 0.589 1.193 0.000) 1.330 2.285 ( -1.318 -0.475 0.000) 1.401 2.334 ( -0.307 0.993 0.000) 1.039 2.436 ( 3.241 1.107 0.000) 3.424 2.498 ( 0.989 1.646 0.000) 1.920 3.048 ( -0.083 0.213 0.000) 0.229 3.092 ( -0.229 -0.785 0.000) 0.818 3.128 ( 0.726 -0.539 0.000) 0.904 3.156 ( -2.578 -0.335 0.000) 2.600 3.211 ( 1.232 1.180 0.000) 1.706 3.244 ( -1.927 2.696 0.000) 3.314 3.249 ( -0.458 0.491 0.000) 0.671 3.294 ( -1.925 0.908 0.000) 2.128 3.435 ( 2.013 0.397 0.000) 2.051 3.487 ( 1.750 -1.936 0.000) 2.610 3.517 ( -0.545 -0.831 0.000) 0.994 3.551 ( -0.972 0.148 0.000) 0.984 3.573 ( 0.637 -1.035 0.000) 1.215 3.600 ( 0.582 -0.698 0.000) 0.908 3.648 ( -1.933 2.192 0.000) 2.923 3.670 ( 0.704 2.407 0.000) 2.508 3.711 ( -0.773 -2.481 0.000) 2.599 3.737 ( 0.614 -1.522 0.000) 1.641 3.775 ( 0.522 0.097 0.000) 0.531 3.811 ( 0.733 -1.371 0.000) 1.554 3.834 ( 0.265 -0.285 0.000) 0.390 3.870 ( -2.425 0.004 0.000) 2.425 3.920 ( -0.596 -3.098 0.000) 3.155 3.975 ( -0.061 0.130 0.000) 0.144 4.029 ( -1.291 -1.189 0.000) 1.755 4.056 ( -3.193 -1.135 0.000) 3.388 4.102 ( -2.879 -1.051 0.000) 3.065 4.147 ( -2.000 -0.956 0.000) 2.217 4.174 ( 0.994 0.370 0.000) 1.061 4.207 ( 1.442 0.004 0.000) 1.442 4.232 ( 0.031 0.692 0.000) 0.693 4.288 ( 0.642 -0.788 0.000) 1.017 4.350 ( 1.004 0.262 0.000) 1.038 4.385 ( 2.875 0.617 0.000) 2.940 4.416 ( 0.540 -1.195 0.000) 1.311 4.429 ( -1.663 0.072 0.000) 1.665 4.528 ( 2.625 -1.272 0.000) 2.918 4.590 ( 0.437 0.844 0.000) 0.950 4.666 ( 2.372 2.085 0.000) 3.158 4.708 ( 1.099 -2.451 0.000) 2.686 4.772 ( 0.210 0.125 0.000) 0.244 4.782 ( -1.609 -0.543 0.000) 1.698 4.809 ( 1.159 2.395 0.000) 2.661 4.895 ( -2.991 4.481 0.000) 5.387 5.256 ( -0.406 -0.987 0.000) 1.067 5.312 ( -3.046 -1.545 0.000) 3.415 5.363 ( -1.565 -2.173 0.000) 2.678 5.382 ( -1.402 -1.697 0.000) 2.201 5.421 ( 0.904 0.016 0.000) 0.905 5.466 ( 0.558 -0.083 0.000) 0.564 5.502 ( -1.595 -1.592 0.000) 2.254 5.539 ( -2.471 0.242 0.000) 2.483 5.641 ( 1.563 1.565 0.000) 2.212 5.679 ( -0.695 -1.121 0.000) 1.319 5.698 ( 0.514 -1.700 0.000) 1.776 5.738 ( 0.045 -0.687 0.000) 0.689 5.764 ( 0.415 -0.966 0.000) 1.052 5.771 ( -0.004 -0.279 0.000) 0.279 5.871 ( 0.915 0.986 0.000) 1.345 5.889 ( 0.020 1.085 0.000) 1.085 ======================= Grid point 10 (8/32) ======================= q-point: (-0.50 0.17 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -3.151 5.192 0.000) 6.074 0.626 ( 3.151 5.192 0.000) 6.074 0.735 ( -3.245 8.230 0.000) 8.847 0.735 ( 3.245 8.230 0.000) 8.847 0.854 ( -8.890 1.181 0.000) 8.968 0.854 ( 8.890 1.181 0.000) 8.968 0.928 ( -1.313 2.249 0.000) 2.604 0.928 ( 1.313 2.249 0.000) 2.604 1.068 ( -1.088 0.987 0.000) 1.469 1.068 ( 1.088 0.987 0.000) 1.469 1.106 ( -0.902 -0.586 0.000) 1.076 1.106 ( 0.902 -0.586 0.000) 1.076 1.207 ( -1.967 1.878 0.000) 2.720 1.207 ( 1.967 1.878 0.000) 2.720 1.280 ( -1.630 1.885 0.000) 2.491 1.280 ( 1.630 1.885 0.000) 2.491 1.342 ( -1.898 -3.390 0.000) 3.885 1.342 ( 1.898 -3.390 0.000) 3.885 1.381 ( -2.535 -0.461 0.000) 2.577 1.381 ( 2.535 -0.461 0.000) 2.577 1.445 ( -2.295 0.062 0.000) 2.296 1.445 ( 2.295 0.062 0.000) 2.296 1.508 ( -1.630 2.822 0.000) 3.258 1.508 ( 1.630 2.822 0.000) 3.258 1.579 ( -1.197 -0.720 0.000) 1.397 1.579 ( 1.197 -0.720 0.000) 1.397 1.651 ( -2.063 -1.907 0.000) 2.809 1.651 ( 2.063 -1.907 0.000) 2.809 1.783 ( -2.493 -0.935 0.000) 2.663 1.783 ( 2.493 -0.935 0.000) 2.663 1.875 ( -2.336 1.876 0.000) 2.996 1.875 ( 2.336 1.876 0.000) 2.996 1.901 ( -2.820 -1.320 0.000) 3.114 1.901 ( 2.820 -1.320 0.000) 3.114 1.957 ( -0.602 0.322 0.000) 0.682 1.957 ( 0.602 0.322 0.000) 0.682 2.048 ( -2.703 0.005 0.000) 2.703 2.048 ( 2.703 0.005 0.000) 2.703 2.123 ( -1.731 -1.028 0.000) 2.014 2.123 ( 1.731 -1.028 0.000) 2.014 2.218 ( -1.851 -0.772 0.000) 2.006 2.218 ( 1.851 -0.772 0.000) 2.006 2.264 ( -0.644 0.187 0.000) 0.671 2.264 ( 0.644 0.187 0.000) 0.671 2.306 ( -2.646 1.551 0.000) 3.067 2.306 ( 2.646 1.551 0.000) 3.067 2.488 ( -1.889 1.319 0.000) 2.304 2.488 ( 1.889 1.319 0.000) 2.304 3.075 ( -2.343 1.137 0.000) 2.604 3.075 ( 2.343 1.137 0.000) 2.604 3.126 ( -0.546 1.022 0.000) 1.159 3.126 ( 0.546 1.022 0.000) 1.159 3.230 ( -1.016 0.982 0.000) 1.413 3.230 ( 1.016 0.982 0.000) 1.413 3.250 ( -1.867 1.112 0.000) 2.173 3.250 ( 1.867 1.112 0.000) 2.173 3.488 ( -2.392 -0.411 0.000) 2.427 3.488 ( 2.392 -0.411 0.000) 2.427 3.522 ( -1.750 -1.051 0.000) 2.041 3.522 ( 1.750 -1.051 0.000) 2.041 3.598 ( -0.705 0.352 0.000) 0.788 3.598 ( 0.705 0.352 0.000) 0.788 3.640 ( -2.313 -0.947 0.000) 2.499 3.640 ( 2.313 -0.947 0.000) 2.499 3.728 ( -1.687 0.256 0.000) 1.707 3.728 ( 1.687 0.256 0.000) 1.707 3.807 ( -1.970 -1.149 0.000) 2.280 3.807 ( 1.970 -1.149 0.000) 2.280 3.843 ( -1.092 -2.486 0.000) 2.715 3.843 ( 1.092 -2.486 0.000) 2.715 3.947 ( -5.046 -2.817 0.000) 5.779 3.947 ( 5.046 -2.817 0.000) 5.779 3.999 ( -1.726 -0.056 0.000) 1.727 3.999 ( 1.726 -0.056 0.000) 1.727 4.097 ( -2.209 0.428 0.000) 2.251 4.097 ( 2.209 0.428 0.000) 2.251 4.212 ( -1.940 -0.452 0.000) 1.991 4.212 ( 1.940 -0.452 0.000) 1.991 4.253 ( -2.632 0.576 0.000) 2.694 4.253 ( 2.632 0.576 0.000) 2.694 4.392 ( -1.760 -0.164 0.000) 1.767 4.392 ( 1.760 -0.164 0.000) 1.767 4.423 ( -0.524 0.287 0.000) 0.598 4.423 ( 0.524 0.287 0.000) 0.598 4.575 ( -1.892 -0.681 0.000) 2.011 4.575 ( 1.892 -0.681 0.000) 2.011 4.704 ( -1.256 -1.336 0.000) 1.834 4.704 ( 1.256 -1.336 0.000) 1.834 4.773 ( -0.650 1.261 0.000) 1.419 4.773 ( 0.650 1.261 0.000) 1.419 4.841 ( -2.250 4.260 0.000) 4.817 4.841 ( 2.250 4.260 0.000) 4.817 5.265 ( -1.467 -1.492 0.000) 2.093 5.265 ( 1.467 -1.492 0.000) 2.093 5.352 ( -0.740 -2.343 0.000) 2.457 5.352 ( 0.740 -2.343 0.000) 2.457 5.454 ( -1.961 -0.603 0.000) 2.051 5.454 ( 1.961 -0.603 0.000) 2.051 5.498 ( -1.479 0.365 0.000) 1.523 5.498 ( 1.479 0.365 0.000) 1.523 5.665 ( -0.835 -0.155 0.000) 0.849 5.665 ( 0.835 -0.155 0.000) 0.849 5.721 ( -1.414 -1.026 0.000) 1.747 5.721 ( 1.414 -1.026 0.000) 1.747 5.772 ( -0.153 -0.316 0.000) 0.351 5.772 ( 0.153 -0.316 0.000) 0.351 5.886 ( -0.455 1.202 0.000) 1.285 5.886 ( 0.455 1.202 0.000) 1.285 ======================= Grid point 14 (9/32) ======================= q-point: ( 0.00 0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.000 10.054 0.000) 10.054 0.464 ( 0.000 11.048 0.000) 11.048 0.673 ( 0.000 -0.665 0.000) 0.665 0.700 ( 0.000 -3.388 0.000) 3.388 0.740 ( 0.000 1.869 0.000) 1.869 0.805 ( 0.000 9.041 0.000) 9.041 0.931 ( 0.000 2.798 0.000) 2.798 0.952 ( 0.000 11.190 0.000) 11.190 0.983 ( 0.000 2.147 0.000) 2.147 1.012 ( 0.000 -0.442 0.000) 0.442 1.130 ( 0.000 -0.435 0.000) 0.435 1.169 ( 0.000 2.867 0.000) 2.867 1.180 ( 0.000 -0.532 0.000) 0.532 1.262 ( 0.000 -0.010 0.000) 0.010 1.281 ( 0.000 0.310 0.000) 0.310 1.333 ( 0.000 2.021 0.000) 2.021 1.340 ( 0.000 3.264 0.000) 3.264 1.386 ( 0.000 1.966 0.000) 1.966 1.386 ( 0.000 1.761 0.000) 1.761 1.412 ( 0.000 1.121 0.000) 1.121 1.455 ( 0.000 1.910 0.000) 1.910 1.478 ( 0.000 -2.984 0.000) 2.984 1.530 ( 0.000 1.052 0.000) 1.052 1.537 ( 0.000 -3.487 0.000) 3.487 1.545 ( 0.000 -0.634 0.000) 0.634 1.628 ( 0.000 -0.776 0.000) 0.776 1.698 ( 0.000 3.050 0.000) 3.050 1.736 ( 0.000 0.852 0.000) 0.852 1.777 ( 0.000 2.964 0.000) 2.964 1.801 ( 0.000 0.995 0.000) 0.995 1.824 ( 0.000 -1.191 0.000) 1.191 1.895 ( 0.000 -2.745 0.000) 2.745 1.907 ( 0.000 -2.631 0.000) 2.631 1.942 ( 0.000 1.323 0.000) 1.323 1.980 ( 0.000 -2.392 0.000) 2.392 1.992 ( 0.000 0.664 0.000) 0.664 2.031 ( 0.000 0.555 0.000) 0.555 2.043 ( 0.000 -0.690 0.000) 0.690 2.093 ( 0.000 0.096 0.000) 0.096 2.102 ( 0.000 -4.198 0.000) 4.198 2.145 ( 0.000 2.243 0.000) 2.243 2.207 ( 0.000 -4.648 0.000) 4.648 2.213 ( 0.000 -1.736 0.000) 1.736 2.277 ( 0.000 -3.721 0.000) 3.721 2.297 ( 0.000 5.880 0.000) 5.880 2.375 ( 0.000 2.480 0.000) 2.480 2.380 ( 0.000 3.754 0.000) 3.754 2.474 ( 0.000 -0.403 0.000) 0.403 3.017 ( 0.000 -0.527 0.000) 0.527 3.043 ( 0.000 -0.205 0.000) 0.205 3.113 ( 0.000 -4.232 0.000) 4.232 3.142 ( 0.000 -3.167 0.000) 3.167 3.249 ( 0.000 1.904 0.000) 1.904 3.254 ( 0.000 0.102 0.000) 0.102 3.268 ( 0.000 -0.454 0.000) 0.454 3.319 ( 0.000 -0.938 0.000) 0.938 3.416 ( 0.000 -0.287 0.000) 0.287 3.447 ( 0.000 -2.438 0.000) 2.438 3.528 ( 0.000 -0.291 0.000) 0.291 3.545 ( 0.000 -0.115 0.000) 0.115 3.609 ( 0.000 -0.100 0.000) 0.100 3.614 ( 0.000 -0.593 0.000) 0.593 3.669 ( 0.000 3.559 0.000) 3.559 3.690 ( 0.000 1.252 0.000) 1.252 3.722 ( 0.000 1.286 0.000) 1.286 3.723 ( 0.000 0.070 0.000) 0.070 3.828 ( 0.000 2.015 0.000) 2.015 3.839 ( 0.000 2.027 0.000) 2.027 3.871 ( 0.000 0.570 0.000) 0.570 3.903 ( 0.000 -0.587 0.000) 0.587 3.949 ( 0.000 -2.738 0.000) 2.738 3.978 ( 0.000 -1.653 0.000) 1.653 4.039 ( 0.000 0.600 0.000) 0.600 4.062 ( 0.000 0.272 0.000) 0.272 4.086 ( 0.000 -0.056 0.000) 0.056 4.094 ( 0.000 -0.441 0.000) 0.441 4.184 ( 0.000 -0.833 0.000) 0.833 4.191 ( 0.000 -1.225 0.000) 1.225 4.235 ( 0.000 0.274 0.000) 0.274 4.246 ( 0.000 -1.328 0.000) 1.328 4.313 ( 0.000 1.284 0.000) 1.284 4.341 ( 0.000 -0.020 0.000) 0.020 4.385 ( 0.000 0.954 0.000) 0.954 4.459 ( 0.000 -2.826 0.000) 2.826 4.485 ( 0.000 0.690 0.000) 0.690 4.577 ( 0.000 -0.566 0.000) 0.566 4.618 ( 0.000 1.359 0.000) 1.359 4.642 ( 0.000 2.153 0.000) 2.153 4.766 ( 0.000 2.042 0.000) 2.042 4.787 ( 0.000 -1.493 0.000) 1.493 4.795 ( 0.000 -0.474 0.000) 0.474 4.946 ( 0.000 -4.086 0.000) 4.086 5.282 ( 0.000 1.030 0.000) 1.030 5.365 ( 0.000 -2.234 0.000) 2.234 5.412 ( 0.000 -0.197 0.000) 0.197 5.418 ( 0.000 0.037 0.000) 0.037 5.433 ( 0.000 2.660 0.000) 2.660 5.494 ( 0.000 0.622 0.000) 0.622 5.516 ( 0.000 -0.676 0.000) 0.676 5.574 ( 0.000 -3.946 0.000) 3.946 5.578 ( 0.000 1.595 0.000) 1.595 5.670 ( 0.000 -0.119 0.000) 0.119 5.682 ( 0.000 -2.786 0.000) 2.786 5.694 ( 0.000 -0.786 0.000) 0.786 5.717 ( 0.000 -0.049 0.000) 0.049 5.755 ( 0.000 -1.770 0.000) 1.770 5.847 ( 0.000 1.148 0.000) 1.148 5.896 ( 0.000 -1.064 0.000) 1.064 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.17 0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 6.695 9.637 0.000) 11.735 0.555 ( 7.109 8.525 0.000) 11.101 0.710 ( 3.642 -0.088 0.000) 3.643 0.739 ( 4.629 2.839 0.000) 5.430 0.792 ( 3.034 5.159 0.000) 5.985 0.867 ( 6.465 -0.772 0.000) 6.511 0.923 ( 0.608 2.439 0.000) 2.514 0.968 ( 1.824 3.499 0.000) 3.946 1.012 ( 2.076 4.927 0.000) 5.347 1.045 ( 2.169 1.648 0.000) 2.724 1.126 ( -0.227 0.558 0.000) 0.602 1.161 ( -0.967 2.249 0.000) 2.448 1.205 ( 1.475 1.045 0.000) 1.807 1.239 ( -0.340 -1.524 0.000) 1.561 1.271 ( -1.361 0.916 0.000) 1.641 1.274 ( -3.612 3.427 0.000) 4.980 1.325 ( -2.191 0.231 0.000) 2.204 1.353 ( -1.695 0.470 0.000) 1.759 1.391 ( -2.092 3.014 0.000) 3.669 1.423 ( -0.304 0.728 0.000) 0.789 1.432 ( -2.110 -1.625 0.000) 2.664 1.457 ( -0.773 -0.197 0.000) 0.798 1.510 ( 2.039 0.075 0.000) 2.041 1.539 ( -0.737 1.912 0.000) 2.049 1.583 ( 0.985 0.005 0.000) 0.985 1.616 ( 0.086 -2.138 0.000) 2.140 1.674 ( -1.236 0.117 0.000) 1.241 1.745 ( -1.055 1.122 0.000) 1.540 1.772 ( -3.663 1.510 0.000) 3.962 1.800 ( -1.576 -1.721 0.000) 2.334 1.828 ( 2.836 3.068 0.000) 4.178 1.860 ( 1.434 -0.558 0.000) 1.539 1.920 ( -0.260 -2.485 0.000) 2.498 1.926 ( -1.487 -1.025 0.000) 1.806 1.987 ( -0.183 1.016 0.000) 1.032 1.994 ( -0.509 1.484 0.000) 1.569 2.009 ( -0.139 0.712 0.000) 0.725 2.067 ( 1.577 -0.620 0.000) 1.695 2.090 ( -1.745 -2.170 0.000) 2.785 2.102 ( 1.083 -2.378 0.000) 2.613 2.172 ( 1.602 0.098 0.000) 1.605 2.206 ( 1.212 -0.899 0.000) 1.510 2.230 ( 1.068 -1.347 0.000) 1.719 2.276 ( -0.796 -1.611 0.000) 1.797 2.298 ( 0.529 2.637 0.000) 2.689 2.352 ( -1.243 1.255 0.000) 1.767 2.409 ( 2.201 2.930 0.000) 3.664 2.491 ( 1.349 -0.178 0.000) 1.361 3.024 ( 0.815 -0.287 0.000) 0.864 3.065 ( 2.334 -0.503 0.000) 2.388 3.111 ( -2.017 -1.446 0.000) 2.482 3.123 ( 0.935 -3.618 0.000) 3.737 3.246 ( -0.390 1.726 0.000) 1.770 3.252 ( 0.143 0.625 0.000) 0.642 3.286 ( 1.277 -0.906 0.000) 1.566 3.305 ( -0.656 -0.173 0.000) 0.679 3.424 ( 0.963 -0.026 0.000) 0.964 3.452 ( 0.523 -1.475 0.000) 1.565 3.529 ( 0.022 -0.623 0.000) 0.624 3.543 ( -2.063 -0.965 0.000) 2.278 3.572 ( -0.890 0.796 0.000) 1.194 3.635 ( 0.167 -1.309 0.000) 1.319 3.637 ( -1.699 2.020 0.000) 2.639 3.687 ( 0.086 -0.255 0.000) 0.269 3.726 ( 0.070 1.443 0.000) 1.445 3.744 ( 0.828 2.500 0.000) 2.634 3.793 ( -2.482 0.943 0.000) 2.655 3.840 ( -1.062 0.279 0.000) 1.098 3.847 ( -2.169 1.925 0.000) 2.900 3.894 ( -1.140 -1.311 0.000) 1.737 3.941 ( -3.431 -0.061 0.000) 3.432 3.974 ( 1.443 -3.206 0.000) 3.515 4.018 ( -2.037 1.053 0.000) 2.293 4.040 ( -0.052 -0.867 0.000) 0.869 4.097 ( 1.298 -1.130 0.000) 1.721 4.136 ( 0.277 -3.134 0.000) 3.146 4.175 ( -0.743 -0.412 0.000) 0.849 4.190 ( 0.648 -0.720 0.000) 0.968 4.230 ( 0.870 0.871 0.000) 1.231 4.254 ( 0.833 0.072 0.000) 0.836 4.330 ( 1.460 0.786 0.000) 1.658 4.369 ( 1.728 -0.878 0.000) 1.938 4.379 ( -0.176 1.356 0.000) 1.368 4.456 ( -1.058 -1.552 0.000) 1.878 4.480 ( 0.680 0.929 0.000) 1.151 4.603 ( 1.847 0.345 0.000) 1.878 4.612 ( 0.405 -1.756 0.000) 1.802 4.667 ( 1.020 0.466 0.000) 1.122 4.771 ( 0.622 0.569 0.000) 0.843 4.789 ( 0.402 0.835 0.000) 0.926 4.816 ( 2.033 1.510 0.000) 2.532 4.951 ( 0.350 -2.432 0.000) 2.457 5.268 ( -1.326 0.440 0.000) 1.397 5.336 ( -2.690 -2.026 0.000) 3.368 5.374 ( -3.371 -0.830 0.000) 3.472 5.386 ( -2.570 -1.275 0.000) 2.869 5.435 ( 0.079 2.238 0.000) 2.240 5.488 ( -0.078 1.427 0.000) 1.429 5.501 ( -1.221 -0.709 0.000) 1.412 5.561 ( -0.924 -2.025 0.000) 2.225 5.616 ( 2.175 -0.449 0.000) 2.221 5.667 ( -0.183 0.584 0.000) 0.612 5.678 ( -0.363 -2.367 0.000) 2.395 5.711 ( 1.534 -0.036 0.000) 1.534 5.721 ( 0.309 -1.197 0.000) 1.237 5.756 ( 0.133 -1.304 0.000) 1.310 5.864 ( 1.439 1.033 0.000) 1.771 5.898 ( 0.214 -0.386 0.000) 0.441 ======================= Grid point 16 (11/32) ======================= q-point: ( 0.33 0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 5.906 7.028 0.000) 9.180 0.681 ( 7.564 5.159 0.000) 9.156 0.785 ( 0.960 8.563 0.000) 8.616 0.836 ( 6.681 3.595 0.000) 7.587 0.856 ( 3.036 3.352 0.000) 4.523 0.940 ( 0.483 1.511 0.000) 1.586 0.995 ( 1.484 -0.648 0.000) 1.619 1.017 ( 1.905 1.452 0.000) 2.395 1.045 ( 4.191 1.858 0.000) 4.584 1.085 ( -2.636 3.229 0.000) 4.168 1.119 ( 1.882 -0.025 0.000) 1.883 1.136 ( 0.420 1.365 0.000) 1.428 1.202 ( -2.135 1.418 0.000) 2.563 1.219 ( -1.582 0.169 0.000) 1.591 1.240 ( 0.241 0.510 0.000) 0.564 1.260 ( 1.405 0.806 0.000) 1.620 1.292 ( -0.673 -1.621 0.000) 1.755 1.343 ( -0.631 -1.756 0.000) 1.866 1.367 ( 1.371 3.683 0.000) 3.930 1.390 ( -0.171 -1.727 0.000) 1.735 1.425 ( -1.120 -0.099 0.000) 1.125 1.459 ( 0.659 0.656 0.000) 0.930 1.509 ( -1.878 0.517 0.000) 1.948 1.552 ( 0.921 -1.366 0.000) 1.648 1.575 ( -1.410 0.133 0.000) 1.416 1.599 ( -2.103 -1.990 0.000) 2.895 1.650 ( -2.265 0.408 0.000) 2.301 1.679 ( -3.505 0.161 0.000) 3.509 1.735 ( 1.897 1.608 0.000) 2.487 1.788 ( -0.277 -0.621 0.000) 0.680 1.870 ( 1.153 1.490 0.000) 1.884 1.902 ( 0.324 -0.672 0.000) 0.746 1.918 ( 1.507 -0.990 0.000) 1.803 1.931 ( -2.179 0.725 0.000) 2.296 1.949 ( 0.532 3.122 0.000) 3.167 1.967 ( -0.712 -0.833 0.000) 1.096 2.023 ( 0.713 2.391 0.000) 2.495 2.069 ( 0.560 -1.929 0.000) 2.009 2.110 ( -0.351 -0.748 0.000) 0.826 2.119 ( 2.182 1.934 0.000) 2.916 2.191 ( -2.642 -1.940 0.000) 3.278 2.212 ( 1.277 -0.990 0.000) 1.616 2.232 ( 0.659 -1.390 0.000) 1.539 2.282 ( 0.110 -0.021 0.000) 0.111 2.301 ( 0.220 1.932 0.000) 1.945 2.335 ( -0.375 -0.785 0.000) 0.870 2.463 ( 2.751 1.341 0.000) 3.060 2.511 ( 0.428 -0.381 0.000) 0.573 3.053 ( 2.016 1.110 0.000) 2.301 3.102 ( 1.546 0.882 0.000) 1.780 3.123 ( 2.719 -0.015 0.000) 2.719 3.133 ( -0.291 -1.757 0.000) 1.781 3.247 ( 0.619 2.179 0.000) 2.265 3.260 ( 0.530 1.013 0.000) 1.144 3.288 ( -1.187 1.122 0.000) 1.634 3.302 ( -0.060 -0.070 0.000) 0.093 3.456 ( 1.713 0.361 0.000) 1.751 3.460 ( 0.302 0.779 0.000) 0.836 3.496 ( -0.272 -1.247 0.000) 1.276 3.537 ( -0.249 -1.366 0.000) 1.389 3.576 ( 1.223 -0.987 0.000) 1.572 3.596 ( -1.706 2.320 0.000) 2.880 3.644 ( -0.262 -3.885 0.000) 3.894 3.679 ( -2.505 -1.397 0.000) 2.868 3.711 ( -0.880 1.263 0.000) 1.539 3.715 ( -1.322 2.092 0.000) 2.475 3.774 ( -0.323 -0.386 0.000) 0.503 3.802 ( -1.189 0.803 0.000) 1.435 3.819 ( -0.758 -0.854 0.000) 1.142 3.843 ( -3.880 -2.926 0.000) 4.860 3.867 ( -3.178 -1.663 0.000) 3.587 3.966 ( -3.047 -2.966 0.000) 4.252 4.002 ( 0.504 -0.500 0.000) 0.710 4.031 ( -1.666 -0.631 0.000) 1.781 4.084 ( -0.471 -0.406 0.000) 0.622 4.125 ( -0.870 -1.526 0.000) 1.757 4.189 ( 1.028 0.960 0.000) 1.406 4.202 ( 1.519 -0.171 0.000) 1.529 4.251 ( -0.043 1.114 0.000) 1.115 4.281 ( 0.592 -0.149 0.000) 0.610 4.358 ( 1.879 0.814 0.000) 2.048 4.391 ( 0.872 -0.202 0.000) 0.895 4.407 ( 2.556 0.229 0.000) 2.566 4.432 ( -0.929 0.247 0.000) 0.961 4.509 ( 1.854 -0.407 0.000) 1.898 4.598 ( -1.424 -0.864 0.000) 1.666 4.651 ( 1.846 -2.545 0.000) 3.144 4.675 ( 0.147 -1.112 0.000) 1.122 4.788 ( 1.030 1.732 0.000) 2.015 4.802 ( 0.677 1.713 0.000) 1.842 4.868 ( 2.927 3.480 0.000) 4.547 4.949 ( -0.776 0.840 0.000) 1.144 5.239 ( -1.243 -0.538 0.000) 1.354 5.275 ( -3.053 -2.062 0.000) 3.684 5.316 ( -2.198 -2.043 0.000) 3.001 5.329 ( -2.715 -2.705 0.000) 3.833 5.437 ( 0.275 1.234 0.000) 1.264 5.475 ( -1.305 -0.091 0.000) 1.308 5.493 ( 0.371 0.904 0.000) 0.977 5.533 ( -1.601 -0.720 0.000) 1.756 5.653 ( 1.054 -0.720 0.000) 1.276 5.664 ( -0.197 0.242 0.000) 0.312 5.676 ( 0.817 -0.571 0.000) 0.997 5.721 ( -0.391 -1.276 0.000) 1.334 5.745 ( 1.511 -0.368 0.000) 1.555 5.761 ( 0.345 -0.601 0.000) 0.693 5.892 ( 1.237 1.021 0.000) 1.604 5.905 ( 0.440 0.492 0.000) 0.660 ======================= Grid point 17 (12/32) ======================= q-point: (-0.50 0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -2.774 5.824 0.000) 6.451 0.744 ( 2.774 5.824 0.000) 6.451 0.847 ( -4.834 3.587 0.000) 6.019 0.847 ( 4.834 3.587 0.000) 6.019 0.940 ( -2.247 4.510 0.000) 5.038 0.940 ( 2.247 4.510 0.000) 5.038 0.987 ( -1.864 4.286 0.000) 4.674 0.987 ( 1.864 4.286 0.000) 4.674 1.069 ( -0.598 1.234 0.000) 1.371 1.069 ( 0.598 1.234 0.000) 1.371 1.129 ( -0.814 1.751 0.000) 1.931 1.129 ( 0.814 1.751 0.000) 1.931 1.227 ( -1.781 -1.928 0.000) 2.625 1.227 ( 1.781 -1.928 0.000) 2.625 1.266 ( -4.501 -1.752 0.000) 4.830 1.266 ( 4.501 -1.752 0.000) 4.830 1.306 ( -2.945 -0.571 0.000) 3.000 1.306 ( 2.945 -0.571 0.000) 3.000 1.382 ( -0.481 0.882 0.000) 1.005 1.382 ( 0.481 0.882 0.000) 1.005 1.441 ( -3.468 -0.924 0.000) 3.589 1.441 ( 3.468 -0.924 0.000) 3.589 1.511 ( -3.612 -0.940 0.000) 3.733 1.511 ( 3.612 -0.940 0.000) 3.733 1.573 ( -0.874 -0.505 0.000) 1.009 1.573 ( 0.874 -0.505 0.000) 1.009 1.636 ( -0.970 0.155 0.000) 0.983 1.636 ( 0.970 0.155 0.000) 0.983 1.783 ( -1.442 -0.061 0.000) 1.443 1.783 ( 1.442 -0.061 0.000) 1.443 1.869 ( -1.572 -0.127 0.000) 1.577 1.869 ( 1.572 -0.127 0.000) 1.577 1.929 ( -2.113 1.652 0.000) 2.682 1.929 ( 2.113 1.652 0.000) 2.682 1.963 ( -1.289 1.647 0.000) 2.091 1.963 ( 1.289 1.647 0.000) 2.091 2.060 ( -1.769 1.747 0.000) 2.486 2.060 ( 1.769 1.747 0.000) 2.486 2.118 ( -2.536 -0.862 0.000) 2.678 2.118 ( 2.536 -0.862 0.000) 2.678 2.190 ( -2.557 -2.136 0.000) 3.331 2.190 ( 2.557 -2.136 0.000) 3.331 2.262 ( -1.756 0.077 0.000) 1.758 2.262 ( 1.756 0.077 0.000) 1.758 2.322 ( -1.379 -0.094 0.000) 1.382 2.322 ( 1.379 -0.094 0.000) 1.382 2.503 ( -1.249 0.170 0.000) 1.260 2.503 ( 1.249 0.170 0.000) 1.260 3.098 ( -2.295 1.012 0.000) 2.509 3.098 ( 2.295 1.012 0.000) 2.509 3.146 ( -0.839 0.999 0.000) 1.305 3.146 ( 0.839 0.999 0.000) 1.305 3.261 ( -0.575 2.025 0.000) 2.105 3.261 ( 0.575 2.025 0.000) 2.105 3.282 ( -1.218 1.758 0.000) 2.139 3.282 ( 1.218 1.758 0.000) 2.139 3.481 ( -1.816 -0.049 0.000) 1.817 3.481 ( 1.816 -0.049 0.000) 1.817 3.505 ( -2.948 -0.563 0.000) 3.002 3.505 ( 2.948 -0.563 0.000) 3.002 3.600 ( -0.897 -0.372 0.000) 0.971 3.600 ( 0.897 -0.372 0.000) 0.971 3.618 ( -1.715 -0.992 0.000) 1.981 3.618 ( 1.715 -0.992 0.000) 1.981 3.725 ( -1.079 -0.837 0.000) 1.365 3.725 ( 1.079 -0.837 0.000) 1.365 3.770 ( -1.857 -3.515 0.000) 3.976 3.770 ( 1.857 -3.515 0.000) 3.976 3.794 ( -0.499 -0.579 0.000) 0.764 3.794 ( 0.499 -0.579 0.000) 0.764 3.885 ( -4.006 -3.136 0.000) 5.087 3.885 ( 4.006 -3.136 0.000) 5.087 4.008 ( -0.459 0.648 0.000) 0.794 4.008 ( 0.459 0.648 0.000) 0.794 4.100 ( -1.476 -0.073 0.000) 1.478 4.100 ( 1.476 -0.073 0.000) 1.478 4.213 ( -1.316 0.403 0.000) 1.376 4.213 ( 1.316 0.403 0.000) 1.376 4.260 ( -1.820 0.306 0.000) 1.845 4.260 ( 1.820 0.306 0.000) 1.845 4.391 ( -0.999 -0.279 0.000) 1.038 4.391 ( 0.999 -0.279 0.000) 1.038 4.435 ( -0.750 1.257 0.000) 1.464 4.435 ( 0.750 1.257 0.000) 1.464 4.553 ( -2.713 -1.687 0.000) 3.195 4.553 ( 2.713 -1.687 0.000) 3.195 4.674 ( -0.504 -1.379 0.000) 1.468 4.674 ( 0.504 -1.379 0.000) 1.468 4.805 ( -0.476 1.815 0.000) 1.876 4.805 ( 0.476 1.815 0.000) 1.876 4.920 ( -2.172 3.209 0.000) 3.875 4.920 ( 2.172 3.209 0.000) 3.875 5.234 ( -0.922 -1.450 0.000) 1.718 5.234 ( 0.922 -1.450 0.000) 1.718 5.296 ( -0.380 -2.744 0.000) 2.770 5.296 ( 0.380 -2.744 0.000) 2.770 5.451 ( -1.079 0.029 0.000) 1.080 5.451 ( 1.079 0.029 0.000) 1.080 5.506 ( -1.059 0.478 0.000) 1.162 5.506 ( 1.059 0.478 0.000) 1.162 5.660 ( -0.222 -0.081 0.000) 0.237 5.660 ( 0.222 -0.081 0.000) 0.237 5.703 ( -1.358 -0.884 0.000) 1.620 5.703 ( 1.358 -0.884 0.000) 1.620 5.763 ( -0.323 -0.360 0.000) 0.484 5.763 ( 0.323 -0.360 0.000) 0.484 5.908 ( -0.301 0.903 0.000) 0.952 5.908 ( 0.301 0.903 0.000) 0.952 ======================= Grid point 21 (13/32) ======================= q-point: ( 0.00 -0.50 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 -5.901 0.000) 5.901 0.570 ( 0.000 5.901 0.000) 5.901 0.661 ( 0.000 -6.885 0.000) 6.885 0.661 ( 0.000 6.885 0.000) 6.885 0.790 ( 0.000 -3.116 0.000) 3.116 0.790 ( 0.000 3.116 0.000) 3.116 1.017 ( 0.000 -5.621 0.000) 5.621 1.017 ( 0.000 5.621 0.000) 5.621 1.039 ( 0.000 -1.392 0.000) 1.392 1.039 ( 0.000 1.392 0.000) 1.392 1.135 ( 0.000 -3.754 0.000) 3.754 1.135 ( 0.000 3.754 0.000) 3.754 1.227 ( 0.000 -3.686 0.000) 3.686 1.227 ( 0.000 3.686 0.000) 3.686 1.341 ( 0.000 -5.972 0.000) 5.972 1.341 ( 0.000 5.972 0.000) 5.972 1.386 ( 0.000 -0.796 0.000) 0.796 1.386 ( 0.000 0.796 0.000) 0.796 1.408 ( 0.000 -4.634 0.000) 4.634 1.408 ( 0.000 4.634 0.000) 4.634 1.467 ( 0.000 -0.631 0.000) 0.631 1.467 ( 0.000 0.631 0.000) 0.631 1.515 ( 0.000 -3.159 0.000) 3.159 1.515 ( 0.000 3.159 0.000) 3.159 1.576 ( 0.000 -3.725 0.000) 3.725 1.576 ( 0.000 3.725 0.000) 3.725 1.729 ( 0.000 -0.207 0.000) 0.207 1.729 ( 0.000 0.207 0.000) 0.207 1.833 ( 0.000 -1.195 0.000) 1.195 1.833 ( 0.000 1.195 0.000) 1.195 1.852 ( 0.000 -0.424 0.000) 0.424 1.852 ( 0.000 0.424 0.000) 0.424 1.890 ( 0.000 -4.296 0.000) 4.296 1.890 ( 0.000 4.296 0.000) 4.296 1.997 ( 0.000 -2.753 0.000) 2.753 1.997 ( 0.000 2.753 0.000) 2.753 2.021 ( 0.000 -3.222 0.000) 3.222 2.021 ( 0.000 3.222 0.000) 3.222 2.084 ( 0.000 -1.367 0.000) 1.367 2.084 ( 0.000 1.367 0.000) 1.367 2.165 ( 0.000 -1.315 0.000) 1.315 2.165 ( 0.000 1.315 0.000) 1.315 2.203 ( 0.000 -3.564 0.000) 3.564 2.203 ( 0.000 3.564 0.000) 3.564 2.381 ( 0.000 -2.284 0.000) 2.284 2.381 ( 0.000 2.284 0.000) 2.284 2.440 ( 0.000 -2.640 0.000) 2.640 2.440 ( 0.000 2.640 0.000) 2.640 3.040 ( 0.000 -2.912 0.000) 2.912 3.040 ( 0.000 2.912 0.000) 2.912 3.077 ( 0.000 -3.136 0.000) 3.136 3.077 ( 0.000 3.136 0.000) 3.136 3.260 ( 0.000 -0.428 0.000) 0.428 3.260 ( 0.000 0.428 0.000) 0.428 3.286 ( 0.000 -2.029 0.000) 2.029 3.286 ( 0.000 2.029 0.000) 2.029 3.419 ( 0.000 -0.673 0.000) 0.673 3.419 ( 0.000 0.673 0.000) 0.673 3.533 ( 0.000 -0.709 0.000) 0.709 3.533 ( 0.000 0.709 0.000) 0.709 3.607 ( 0.000 -0.100 0.000) 0.100 3.607 ( 0.000 0.100 0.000) 0.100 3.703 ( 0.000 -0.198 0.000) 0.198 3.703 ( 0.000 0.198 0.000) 0.198 3.732 ( 0.000 -0.215 0.000) 0.215 3.732 ( 0.000 0.215 0.000) 0.215 3.868 ( 0.000 -0.644 0.000) 0.644 3.868 ( 0.000 0.644 0.000) 0.644 3.884 ( 0.000 -0.438 0.000) 0.438 3.884 ( 0.000 0.438 0.000) 0.438 3.931 ( 0.000 -2.102 0.000) 2.102 3.931 ( 0.000 2.102 0.000) 2.102 4.056 ( 0.000 -0.940 0.000) 0.940 4.056 ( 0.000 0.940 0.000) 0.940 4.085 ( 0.000 -0.061 0.000) 0.061 4.085 ( 0.000 0.061 0.000) 0.061 4.176 ( 0.000 -0.184 0.000) 0.184 4.176 ( 0.000 0.184 0.000) 0.184 4.236 ( 0.000 -0.116 0.000) 0.116 4.236 ( 0.000 0.116 0.000) 0.116 4.334 ( 0.000 -0.753 0.000) 0.753 4.334 ( 0.000 0.753 0.000) 0.753 4.410 ( 0.000 -1.893 0.000) 1.893 4.410 ( 0.000 1.893 0.000) 1.893 4.530 ( 0.000 -3.288 0.000) 3.288 4.530 ( 0.000 3.288 0.000) 3.288 4.649 ( 0.000 -1.445 0.000) 1.445 4.649 ( 0.000 1.445 0.000) 1.445 4.772 ( 0.000 -1.515 0.000) 1.515 4.772 ( 0.000 1.515 0.000) 1.515 4.857 ( 0.000 -4.864 0.000) 4.864 4.857 ( 0.000 4.864 0.000) 4.864 5.317 ( 0.000 -2.490 0.000) 2.490 5.317 ( 0.000 2.490 0.000) 2.490 5.412 ( 0.000 -0.261 0.000) 0.261 5.412 ( 0.000 0.261 0.000) 0.261 5.495 ( 0.000 -3.796 0.000) 3.796 5.495 ( 0.000 3.796 0.000) 3.796 5.504 ( 0.000 -0.498 0.000) 0.498 5.504 ( 0.000 0.498 0.000) 0.498 5.622 ( 0.000 -2.760 0.000) 2.760 5.622 ( 0.000 2.760 0.000) 2.760 5.682 ( 0.000 -0.621 0.000) 0.621 5.682 ( 0.000 0.621 0.000) 0.621 5.728 ( 0.000 -0.942 0.000) 0.942 5.728 ( 0.000 0.942 0.000) 0.942 5.873 ( 0.000 -1.359 0.000) 1.359 5.873 ( 0.000 1.359 0.000) 1.359 ======================= Grid point 23 (14/32) ======================= q-point: ( 0.17 -0.50 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 6.373 -4.333 0.000) 7.707 0.654 ( 6.373 4.333 0.000) 7.707 0.715 ( 5.565 -6.619 0.000) 8.648 0.715 ( 5.565 6.619 0.000) 8.648 0.824 ( 3.628 -0.314 0.000) 3.642 0.824 ( 3.628 0.314 0.000) 3.642 1.005 ( -0.027 -4.058 0.000) 4.058 1.005 ( -0.027 4.058 0.000) 4.058 1.070 ( 1.863 -2.158 0.000) 2.851 1.070 ( 1.863 2.158 0.000) 2.851 1.141 ( 0.189 -3.552 0.000) 3.557 1.141 ( 0.189 3.552 0.000) 3.557 1.223 ( -0.164 -2.221 0.000) 2.227 1.223 ( -0.164 2.221 0.000) 2.227 1.296 ( -2.815 -2.548 0.000) 3.797 1.296 ( -2.815 2.548 0.000) 3.797 1.343 ( -4.210 -2.021 0.000) 4.670 1.343 ( -4.210 2.021 0.000) 4.670 1.400 ( 0.007 -1.931 0.000) 1.931 1.400 ( 0.007 1.931 0.000) 1.931 1.471 ( -0.645 -1.166 0.000) 1.333 1.471 ( -0.645 1.166 0.000) 1.333 1.539 ( 0.392 -2.073 0.000) 2.110 1.539 ( 0.392 2.073 0.000) 2.110 1.573 ( 0.728 -0.823 0.000) 1.099 1.573 ( 0.728 0.823 0.000) 1.099 1.720 ( -1.342 -3.249 0.000) 3.516 1.720 ( -1.342 3.249 0.000) 3.516 1.794 ( -2.364 -0.601 0.000) 2.439 1.794 ( -2.364 0.601 0.000) 2.439 1.855 ( 0.141 -1.879 0.000) 1.884 1.855 ( 0.141 1.879 0.000) 1.884 1.905 ( 1.255 -1.535 0.000) 1.983 1.905 ( 1.255 1.535 0.000) 1.983 2.016 ( -1.103 -2.114 0.000) 2.385 2.016 ( -1.103 2.114 0.000) 2.385 2.030 ( 2.234 -1.691 0.000) 2.801 2.030 ( 2.234 1.691 0.000) 2.801 2.061 ( -0.058 -1.476 0.000) 1.477 2.061 ( -0.058 1.476 0.000) 1.477 2.194 ( 2.187 -1.042 0.000) 2.422 2.194 ( 2.187 1.042 0.000) 2.422 2.221 ( 0.637 -1.863 0.000) 1.969 2.221 ( 0.637 1.863 0.000) 1.969 2.351 ( -1.897 -1.641 0.000) 2.508 2.351 ( -1.897 1.641 0.000) 2.508 2.462 ( 1.513 -2.440 0.000) 2.872 2.462 ( 1.513 2.440 0.000) 2.872 3.054 ( 1.533 -3.002 0.000) 3.371 3.054 ( 1.533 3.002 0.000) 3.371 3.080 ( 0.661 -1.460 0.000) 1.603 3.080 ( 0.661 1.460 0.000) 1.603 3.265 ( 0.694 -1.013 0.000) 1.228 3.265 ( 0.694 1.013 0.000) 1.228 3.284 ( -0.082 -1.677 0.000) 1.679 3.284 ( -0.082 1.677 0.000) 1.679 3.430 ( 1.228 -0.723 0.000) 1.425 3.430 ( 1.228 0.723 0.000) 1.425 3.526 ( -1.000 -0.420 0.000) 1.084 3.526 ( -1.000 0.420 0.000) 1.084 3.597 ( -0.843 -1.762 0.000) 1.954 3.597 ( -0.843 1.762 0.000) 1.954 3.675 ( -1.803 -1.078 0.000) 2.101 3.675 ( -1.803 1.078 0.000) 2.101 3.750 ( 0.686 -1.131 0.000) 1.323 3.750 ( 0.686 1.131 0.000) 1.323 3.842 ( -2.611 -2.204 0.000) 3.416 3.842 ( -2.611 2.204 0.000) 3.416 3.873 ( -1.659 -0.143 0.000) 1.665 3.873 ( -1.659 0.143 0.000) 1.665 3.931 ( -0.739 -1.537 0.000) 1.706 3.931 ( -0.739 1.537 0.000) 1.706 4.035 ( -2.359 -0.717 0.000) 2.466 4.035 ( -2.359 0.717 0.000) 2.466 4.083 ( 0.744 -1.379 0.000) 1.567 4.083 ( 0.744 1.379 0.000) 1.567 4.178 ( 0.798 -0.548 0.000) 0.968 4.178 ( 0.798 0.548 0.000) 0.968 4.249 ( 1.321 -0.857 0.000) 1.575 4.249 ( 1.321 0.857 0.000) 1.575 4.350 ( 1.146 -1.136 0.000) 1.614 4.350 ( 1.146 1.136 0.000) 1.614 4.414 ( 0.239 -2.254 0.000) 2.267 4.414 ( 0.239 2.254 0.000) 2.267 4.533 ( 0.408 -4.028 0.000) 4.049 4.533 ( 0.408 4.028 0.000) 4.049 4.642 ( -0.200 -2.017 0.000) 2.027 4.642 ( -0.200 2.017 0.000) 2.027 4.790 ( 1.405 -1.205 0.000) 1.851 4.790 ( 1.405 1.205 0.000) 1.851 4.882 ( 2.301 -4.319 0.000) 4.894 4.882 ( 2.301 4.319 0.000) 4.894 5.293 ( -2.268 -2.068 0.000) 3.069 5.293 ( -2.268 2.068 0.000) 3.069 5.368 ( -3.643 -0.363 0.000) 3.661 5.368 ( -3.643 0.363 0.000) 3.661 5.481 ( -0.923 -1.875 0.000) 2.090 5.481 ( -0.923 1.875 0.000) 2.090 5.515 ( 0.355 -1.687 0.000) 1.724 5.515 ( 0.355 1.687 0.000) 1.724 5.635 ( 0.947 -1.943 0.000) 2.161 5.635 ( 0.947 1.943 0.000) 2.161 5.686 ( 0.299 -1.395 0.000) 1.426 5.686 ( 0.299 1.395 0.000) 1.426 5.734 ( 0.610 -1.083 0.000) 1.243 5.734 ( 0.610 1.083 0.000) 1.243 5.884 ( 1.055 -0.950 0.000) 1.420 5.884 ( 1.055 0.950 0.000) 1.420 ======================= Grid point 25 (15/32) ======================= q-point: ( 0.33 -0.50 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 3.927 -0.698 0.000) 3.989 0.756 ( 3.927 0.698 0.000) 3.989 0.844 ( 6.084 -1.421 0.000) 6.248 0.844 ( 6.084 1.421 0.000) 6.248 0.915 ( 4.142 -3.498 0.000) 5.422 0.915 ( 4.142 3.498 0.000) 5.422 1.028 ( 1.468 -5.156 0.000) 5.361 1.028 ( 1.468 5.156 0.000) 5.361 1.094 ( 0.682 -3.192 0.000) 3.264 1.094 ( 0.682 3.192 0.000) 3.264 1.149 ( 1.676 -2.113 0.000) 2.697 1.149 ( 1.676 2.113 0.000) 2.697 1.200 ( -1.685 -2.701 0.000) 3.183 1.200 ( -1.685 2.701 0.000) 3.183 1.247 ( -3.400 -1.428 0.000) 3.688 1.247 ( -3.400 1.428 0.000) 3.688 1.299 ( 0.370 -2.719 0.000) 2.744 1.299 ( 0.370 2.719 0.000) 2.744 1.389 ( 0.016 -1.545 0.000) 1.545 1.389 ( 0.016 1.545 0.000) 1.545 1.471 ( -0.526 -3.179 0.000) 3.223 1.471 ( -0.526 3.179 0.000) 3.223 1.509 ( -1.812 -1.703 0.000) 2.487 1.509 ( -1.812 1.703 0.000) 2.487 1.574 ( -1.315 -0.904 0.000) 1.595 1.574 ( -1.315 0.904 0.000) 1.595 1.679 ( -2.998 -1.215 0.000) 3.234 1.679 ( -2.998 1.215 0.000) 3.234 1.757 ( 0.193 -1.622 0.000) 1.633 1.757 ( 0.193 1.622 0.000) 1.633 1.894 ( 2.175 -1.080 0.000) 2.428 1.894 ( 2.175 1.080 0.000) 2.428 1.928 ( -0.838 -1.285 0.000) 1.534 1.928 ( -0.838 1.285 0.000) 1.534 1.974 ( 1.203 -2.270 0.000) 2.569 1.974 ( 1.203 2.270 0.000) 2.569 2.063 ( 0.455 -4.536 0.000) 4.559 2.063 ( 0.455 4.536 0.000) 4.559 2.098 ( 1.968 -3.177 0.000) 3.737 2.098 ( 1.968 3.177 0.000) 3.737 2.183 ( -2.514 -1.962 0.000) 3.189 2.183 ( -2.514 1.962 0.000) 3.189 2.252 ( 1.973 -2.896 0.000) 3.504 2.252 ( 1.973 2.896 0.000) 3.504 2.324 ( -0.992 -0.446 0.000) 1.088 2.324 ( -0.992 0.446 0.000) 1.088 2.490 ( 1.172 -1.493 0.000) 1.898 2.490 ( 1.172 1.493 0.000) 1.898 3.090 ( 1.667 -2.349 0.000) 2.880 3.090 ( 1.667 2.349 0.000) 2.880 3.118 ( 3.015 -0.596 0.000) 3.074 3.118 ( 3.015 0.596 0.000) 3.074 3.281 ( 0.605 -0.647 0.000) 0.886 3.281 ( 0.605 0.647 0.000) 0.886 3.290 ( 0.710 -0.921 0.000) 1.163 3.290 ( 0.710 0.921 0.000) 1.163 3.464 ( 1.818 -1.128 0.000) 2.140 3.464 ( 1.818 1.128 0.000) 2.140 3.504 ( -0.559 -2.063 0.000) 2.137 3.504 ( -0.559 2.063 0.000) 2.137 3.580 ( -0.715 -2.193 0.000) 2.307 3.580 ( -0.715 2.193 0.000) 2.307 3.643 ( -1.469 -1.953 0.000) 2.444 3.643 ( -1.469 1.953 0.000) 2.444 3.740 ( -2.061 -1.633 0.000) 2.630 3.740 ( -2.061 1.633 0.000) 2.630 3.774 ( -3.584 -2.833 0.000) 4.569 3.774 ( -3.584 2.833 0.000) 4.569 3.823 ( -2.493 -0.611 0.000) 2.567 3.823 ( -2.493 0.611 0.000) 2.567 3.881 ( -3.219 -4.209 0.000) 5.299 3.881 ( -3.219 4.209 0.000) 5.299 4.015 ( -0.069 -1.111 0.000) 1.113 4.015 ( -0.069 1.111 0.000) 1.113 4.095 ( 0.410 -1.301 0.000) 1.364 4.095 ( 0.410 1.301 0.000) 1.364 4.201 ( 1.308 -0.179 0.000) 1.321 4.201 ( 1.308 0.179 0.000) 1.321 4.271 ( 0.110 -0.903 0.000) 0.910 4.271 ( 0.110 0.903 0.000) 0.910 4.379 ( 1.356 -1.064 0.000) 1.723 4.379 ( 1.356 1.064 0.000) 1.723 4.421 ( 1.358 -1.226 0.000) 1.830 4.421 ( 1.358 1.226 0.000) 1.830 4.539 ( -0.260 -3.440 0.000) 3.450 4.539 ( -0.260 3.440 0.000) 3.450 4.650 ( 0.802 -1.233 0.000) 1.471 4.650 ( 0.802 1.233 0.000) 1.471 4.815 ( 0.994 -0.573 0.000) 1.147 4.815 ( 0.994 0.573 0.000) 1.147 4.930 ( 2.062 -2.532 0.000) 3.266 4.930 ( 2.062 2.532 0.000) 3.266 5.243 ( -2.257 -1.039 0.000) 2.485 5.243 ( -2.257 1.039 0.000) 2.485 5.298 ( -2.986 -0.343 0.000) 3.006 5.298 ( -2.986 0.343 0.000) 3.006 5.461 ( -0.951 -1.174 0.000) 1.511 5.461 ( -0.951 1.174 0.000) 1.511 5.515 ( -0.223 -1.117 0.000) 1.139 5.515 ( -0.223 1.117 0.000) 1.139 5.653 ( 0.841 -0.746 0.000) 1.124 5.653 ( 0.841 0.746 0.000) 1.124 5.690 ( 0.107 -1.539 0.000) 1.542 5.690 ( 0.107 1.539 0.000) 1.542 5.750 ( 0.896 -0.547 0.000) 1.050 5.750 ( 0.896 0.547 0.000) 1.050 5.906 ( 0.993 -0.375 0.000) 1.062 5.906 ( 0.993 0.375 0.000) 1.062 ======================= Grid point 27 (16/32) ======================= q-point: (-0.50 -0.50 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.936 ( -0.000 -0.000 0.000) 0.000 0.936 ( -0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 -0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 -0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.276 ( -0.000 -0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.413 ( -0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 -0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 -0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.061 ( -0.000 -0.000 0.000) 0.000 2.061 ( -0.000 0.000 0.000) 0.000 2.105 ( 0.000 -0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( -0.000 0.000 0.000) 0.000 3.498 ( 0.000 -0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.608 ( -0.000 -0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.711 ( -0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.726 ( -0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 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 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 -0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 -0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (17/32) ======================= q-point: ( 0.00 0.00 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 0.000 0.000 8.106) 8.106 0.288 ( 0.000 0.000 12.123) 12.123 0.301 ( 0.000 0.000 2.559) 2.559 0.501 ( 0.000 0.000 -4.866) 4.866 0.587 ( 0.000 0.000 8.179) 8.179 0.776 ( 0.000 0.000 -4.219) 4.219 0.908 ( 0.000 0.000 2.089) 2.089 0.922 ( 0.000 0.000 0.056) 0.056 0.947 ( 0.000 0.000 -1.312) 1.312 1.050 ( 0.000 0.000 -3.221) 3.221 1.060 ( 0.000 0.000 0.147) 0.147 1.077 ( 0.000 0.000 -6.782) 6.782 1.187 ( 0.000 0.000 0.955) 0.955 1.202 ( 0.000 0.000 4.229) 4.229 1.216 ( 0.000 0.000 -0.810) 0.810 1.251 ( 0.000 0.000 -2.815) 2.815 1.310 ( 0.000 0.000 2.422) 2.422 1.327 ( 0.000 0.000 6.169) 6.169 1.340 ( 0.000 0.000 0.822) 0.822 1.374 ( 0.000 0.000 2.359) 2.359 1.463 ( 0.000 0.000 -2.621) 2.621 1.485 ( 0.000 0.000 -7.033) 7.033 1.515 ( 0.000 0.000 0.457) 0.457 1.549 ( 0.000 0.000 -3.645) 3.645 1.596 ( 0.000 0.000 1.005) 1.005 1.620 ( 0.000 0.000 0.425) 0.425 1.668 ( 0.000 0.000 2.680) 2.680 1.686 ( 0.000 0.000 0.622) 0.622 1.715 ( 0.000 0.000 2.900) 2.900 1.773 ( 0.000 0.000 -1.094) 1.094 1.820 ( 0.000 0.000 -2.774) 2.774 1.879 ( 0.000 0.000 -6.171) 6.171 1.905 ( 0.000 0.000 -0.026) 0.026 1.966 ( 0.000 0.000 -4.157) 4.157 1.985 ( 0.000 0.000 -1.732) 1.732 2.004 ( 0.000 0.000 -2.850) 2.850 2.038 ( 0.000 0.000 2.162) 2.162 2.058 ( 0.000 0.000 0.139) 0.139 2.106 ( 0.000 0.000 5.016) 5.016 2.149 ( 0.000 0.000 3.300) 3.300 2.156 ( 0.000 0.000 0.858) 0.858 2.191 ( 0.000 0.000 4.095) 4.095 2.221 ( 0.000 0.000 -2.579) 2.579 2.249 ( 0.000 0.000 3.241) 3.241 2.265 ( 0.000 0.000 -2.202) 2.202 2.286 ( 0.000 0.000 -0.709) 0.709 2.410 ( 0.000 0.000 -0.156) 0.156 2.411 ( 0.000 0.000 -0.083) 0.083 3.102 ( 0.000 0.000 0.056) 0.056 3.110 ( 0.000 0.000 -0.664) 0.664 3.180 ( 0.000 0.000 1.506) 1.506 3.205 ( 0.000 0.000 2.067) 2.067 3.217 ( 0.000 0.000 -1.472) 1.472 3.241 ( 0.000 0.000 -1.069) 1.069 3.259 ( 0.000 0.000 1.159) 1.159 3.289 ( 0.000 0.000 -1.264) 1.264 3.416 ( 0.000 0.000 -0.127) 0.127 3.419 ( 0.000 0.000 -0.526) 0.526 3.501 ( 0.000 0.000 1.571) 1.571 3.532 ( 0.000 0.000 -0.950) 0.950 3.598 ( 0.000 0.000 -0.084) 0.084 3.601 ( 0.000 0.000 -0.481) 0.481 3.694 ( 0.000 0.000 2.266) 2.266 3.713 ( 0.000 0.000 1.402) 1.402 3.730 ( 0.000 0.000 -0.333) 0.333 3.750 ( 0.000 0.000 -2.264) 2.264 3.777 ( 0.000 0.000 0.877) 0.877 3.790 ( 0.000 0.000 -0.699) 0.699 3.861 ( 0.000 0.000 1.864) 1.864 3.901 ( 0.000 0.000 -1.076) 1.076 3.956 ( 0.000 0.000 1.621) 1.621 3.994 ( 0.000 0.000 -2.231) 2.231 4.074 ( 0.000 0.000 0.299) 0.299 4.076 ( 0.000 0.000 0.392) 0.392 4.101 ( 0.000 0.000 -0.120) 0.120 4.101 ( 0.000 0.000 0.388) 0.388 4.184 ( 0.000 0.000 -1.448) 1.448 4.190 ( 0.000 0.000 -1.519) 1.519 4.240 ( 0.000 0.000 -0.360) 0.360 4.243 ( 0.000 0.000 -0.504) 0.504 4.341 ( 0.000 0.000 1.923) 1.923 4.352 ( 0.000 0.000 0.663) 0.663 4.471 ( 0.000 0.000 0.445) 0.445 4.491 ( 0.000 0.000 -1.244) 1.244 4.506 ( 0.000 0.000 1.324) 1.324 4.525 ( 0.000 0.000 -0.247) 0.247 4.561 ( 0.000 0.000 1.651) 1.651 4.597 ( 0.000 0.000 -1.371) 1.371 4.782 ( 0.000 0.000 0.328) 0.328 4.797 ( 0.000 0.000 -0.846) 0.846 4.817 ( 0.000 0.000 1.857) 1.857 4.859 ( 0.000 0.000 -1.660) 1.660 5.341 ( 0.000 0.000 0.262) 0.262 5.353 ( 0.000 0.000 -0.750) 0.750 5.397 ( 0.000 0.000 1.292) 1.292 5.421 ( 0.000 0.000 0.834) 0.834 5.431 ( 0.000 0.000 -1.077) 1.077 5.456 ( 0.000 0.000 -1.581) 1.581 5.515 ( 0.000 0.000 0.933) 0.933 5.527 ( 0.000 0.000 -0.030) 0.030 5.683 ( 0.000 0.000 1.483) 1.483 5.711 ( 0.000 0.000 1.278) 1.278 5.721 ( 0.000 0.000 -1.490) 1.490 5.745 ( 0.000 0.000 -1.544) 1.544 5.795 ( 0.000 0.000 0.801) 0.801 5.821 ( 0.000 0.000 -1.575) 1.575 5.881 ( 0.000 0.000 0.538) 0.538 5.885 ( 0.000 0.000 0.360) 0.360 ======================= Grid point 50 (18/32) ======================= q-point: ( 0.17 0.00 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 8.271 0.000 5.455) 9.908 0.361 ( 7.697 0.000 8.794) 11.687 0.398 ( 6.112 0.000 0.326) 6.120 0.592 ( 5.919 0.000 -7.040) 9.198 0.665 ( 6.936 0.000 3.442) 7.743 0.761 ( -1.002 0.000 -6.059) 6.142 0.910 ( 1.658 0.000 4.742) 5.024 0.972 ( 2.962 0.000 -0.581) 3.018 0.995 ( 4.585 0.000 1.255) 4.754 1.047 ( 1.536 0.000 -1.250) 1.980 1.061 ( 0.371 0.000 0.035) 0.372 1.107 ( 2.114 0.000 -5.049) 5.474 1.170 ( -2.821 0.000 4.356) 5.190 1.180 ( -1.595 0.000 1.088) 1.930 1.233 ( 0.504 0.000 0.099) 0.514 1.257 ( -1.848 0.000 1.771) 2.559 1.276 ( 0.658 0.000 -0.798) 1.035 1.298 ( -1.124 0.000 3.892) 4.051 1.357 ( -1.848 0.000 -0.978) 2.091 1.385 ( 2.157 0.000 1.990) 2.935 1.442 ( -2.202 0.000 -5.271) 5.712 1.456 ( -0.644 0.000 -1.976) 2.078 1.500 ( -2.662 0.000 -1.071) 2.869 1.533 ( -0.276 0.000 -4.600) 4.608 1.579 ( 0.438 0.000 2.354) 2.395 1.639 ( 0.270 0.000 -0.251) 0.369 1.670 ( 0.006 0.000 3.046) 3.046 1.704 ( 1.708 0.000 1.233) 2.107 1.715 ( 2.154 0.000 1.583) 2.673 1.775 ( -0.703 0.000 -1.737) 1.874 1.831 ( 1.656 0.000 0.048) 1.656 1.876 ( -1.509 0.000 -3.291) 3.620 1.903 ( 1.420 0.000 -4.121) 4.359 1.941 ( 0.310 0.000 -2.810) 2.828 2.009 ( -0.161 0.000 0.743) 0.760 2.018 ( -1.546 0.000 0.442) 1.608 2.049 ( -1.903 0.000 2.770) 3.360 2.075 ( 0.263 0.000 0.966) 1.001 2.112 ( -1.049 0.000 2.211) 2.448 2.117 ( 1.114 0.000 1.019) 1.510 2.138 ( 1.884 0.000 0.333) 1.914 2.199 ( -0.175 0.000 -0.738) 0.758 2.206 ( 1.045 0.000 1.145) 1.550 2.258 ( 0.789 0.000 -0.894) 1.193 2.292 ( 0.913 0.000 0.616) 1.102 2.300 ( 0.432 0.000 -0.316) 0.535 2.413 ( 0.445 0.000 0.763) 0.883 2.427 ( 1.395 0.000 -0.412) 1.454 3.099 ( -1.488 0.000 0.964) 1.773 3.122 ( -0.437 0.000 -1.186) 1.264 3.165 ( -0.416 0.000 0.961) 1.047 3.179 ( -0.841 0.000 0.472) 0.965 3.198 ( -2.225 0.000 -1.123) 2.493 3.211 ( -1.272 0.000 -1.727) 2.145 3.274 ( 0.645 0.000 1.584) 1.711 3.302 ( -0.144 0.000 -0.494) 0.515 3.414 ( 0.050 0.000 0.660) 0.662 3.433 ( 1.964 0.000 -1.150) 2.276 3.525 ( 1.370 0.000 -0.102) 1.374 3.537 ( 0.139 0.000 -0.522) 0.540 3.590 ( -0.507 0.000 0.280) 0.579 3.601 ( -0.232 0.000 -0.745) 0.780 3.651 ( -2.795 0.000 1.347) 3.102 3.675 ( -3.140 0.000 -0.003) 3.140 3.743 ( 1.461 0.000 0.815) 1.673 3.751 ( 0.175 0.000 -0.207) 0.271 3.795 ( 1.255 0.000 0.169) 1.266 3.797 ( 0.461 0.000 0.552) 0.720 3.849 ( -0.312 0.000 1.806) 1.833 3.884 ( -1.393 0.000 -0.788) 1.600 3.944 ( 0.161 0.000 1.517) 1.525 3.987 ( -0.061 0.000 -2.322) 2.323 4.082 ( 0.233 0.000 1.600) 1.616 4.107 ( 0.601 0.000 -0.197) 0.633 4.119 ( 0.633 0.000 -0.090) 0.639 4.140 ( 1.019 0.000 -0.739) 1.259 4.180 ( -0.762 0.000 -0.145) 0.776 4.193 ( 0.055 0.000 -1.177) 1.178 4.240 ( 0.707 0.000 0.470) 0.849 4.251 ( 1.712 0.000 -0.543) 1.796 4.353 ( 1.313 0.000 1.669) 2.123 4.373 ( 0.500 0.000 0.446) 0.670 4.451 ( 0.431 0.000 0.957) 1.049 4.472 ( -1.962 0.000 -0.142) 1.968 4.522 ( 0.141 0.000 1.123) 1.131 4.532 ( 1.430 0.000 0.401) 1.485 4.592 ( 1.873 0.000 0.229) 1.887 4.655 ( 4.113 0.000 -5.552) 6.910 4.781 ( -0.021 0.000 0.304) 0.304 4.786 ( -0.614 0.000 0.046) 0.615 4.814 ( -0.749 0.000 0.440) 0.869 4.839 ( -1.777 0.000 -1.734) 2.483 5.328 ( -1.181 0.000 2.285) 2.572 5.353 ( -0.700 0.000 -0.425) 0.819 5.381 ( 0.087 0.000 -0.153) 0.176 5.415 ( -2.152 0.000 -2.634) 3.401 5.434 ( 0.002 0.000 2.166) 2.166 5.470 ( 1.016 0.000 -1.063) 1.470 5.513 ( 1.118 0.000 0.737) 1.339 5.539 ( -0.097 0.000 -1.085) 1.089 5.671 ( -2.419 0.000 2.069) 3.183 5.693 ( -0.404 0.000 -0.251) 0.476 5.729 ( 1.120 0.000 -0.147) 1.130 5.739 ( -0.373 0.000 -0.723) 0.813 5.778 ( -1.512 0.000 0.706) 1.669 5.810 ( -0.643 0.000 -1.865) 1.972 5.834 ( -2.370 0.000 2.217) 3.245 5.875 ( -1.168 0.000 -1.050) 1.570 ======================= Grid point 51 (19/32) ======================= q-point: ( 0.33 0.00 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 7.478 0.000 3.429) 8.227 0.507 ( 5.573 0.000 0.590) 5.604 0.560 ( 10.570 0.000 1.043) 10.622 0.654 ( 0.928 0.000 -1.793) 2.019 0.719 ( -3.063 0.000 -2.695) 4.080 0.752 ( 2.408 0.000 -8.657) 8.986 0.978 ( -4.816 0.000 1.120) 4.945 0.997 ( 2.837 0.000 2.164) 3.568 1.051 ( -2.173 0.000 -1.460) 2.618 1.064 ( -0.594 0.000 3.536) 3.585 1.087 ( -1.428 0.000 -1.640) 2.175 1.125 ( 3.464 0.000 0.764) 3.548 1.143 ( 5.276 0.000 4.818) 7.145 1.198 ( 1.593 0.000 1.989) 2.549 1.209 ( -0.605 0.000 1.446) 1.567 1.264 ( 1.491 0.000 -2.466) 2.882 1.279 ( 0.847 0.000 -2.561) 2.697 1.302 ( 0.519 0.000 -1.182) 1.291 1.340 ( 2.140 0.000 -0.261) 2.156 1.399 ( -0.786 0.000 -4.019) 4.095 1.430 ( 2.226 0.000 2.003) 2.994 1.467 ( 0.309 0.000 0.693) 0.759 1.485 ( 0.116 0.000 -2.404) 2.407 1.519 ( -0.807 0.000 -2.334) 2.469 1.587 ( 0.512 0.000 1.376) 1.468 1.613 ( -2.318 0.000 1.000) 2.525 1.687 ( 1.205 0.000 4.367) 4.530 1.730 ( 1.918 0.000 0.385) 1.956 1.756 ( -0.669 0.000 -0.740) 0.998 1.806 ( 3.788 0.000 -1.610) 4.116 1.847 ( 0.170 0.000 0.723) 0.742 1.884 ( -2.536 0.000 2.061) 3.268 1.898 ( -0.396 0.000 -0.428) 0.584 1.938 ( -0.010 0.000 -1.547) 1.547 1.954 ( -1.207 0.000 2.349) 2.641 1.993 ( 2.105 0.000 -1.572) 2.627 2.054 ( -0.871 0.000 -1.072) 1.382 2.073 ( 0.891 0.000 -0.913) 1.276 2.104 ( 0.141 0.000 -0.191) 0.237 2.128 ( -2.576 0.000 0.704) 2.671 2.158 ( 1.713 0.000 2.203) 2.790 2.227 ( 1.883 0.000 -2.592) 3.204 2.251 ( 1.517 0.000 0.891) 1.759 2.259 ( 0.015 0.000 1.138) 1.138 2.273 ( -1.819 0.000 0.687) 1.944 2.316 ( 0.878 0.000 -0.782) 1.175 2.430 ( 0.974 0.000 0.035) 0.975 2.449 ( 0.531 0.000 -1.492) 1.584 3.056 ( -1.185 0.000 1.313) 1.769 3.092 ( -1.778 0.000 -1.801) 2.531 3.150 ( -2.283 0.000 0.643) 2.372 3.154 ( -2.530 0.000 0.392) 2.560 3.191 ( 1.038 0.000 -0.532) 1.166 3.195 ( 1.220 0.000 -0.930) 1.534 3.263 ( -1.544 0.000 1.107) 1.900 3.280 ( -2.106 0.000 -0.303) 2.127 3.444 ( 2.810 0.000 1.023) 2.991 3.478 ( 1.787 0.000 -1.874) 2.589 3.526 ( -0.563 0.000 0.252) 0.617 3.541 ( -0.297 0.000 -1.003) 1.046 3.582 ( -0.027 0.000 0.162) 0.164 3.594 ( 0.267 0.000 -0.689) 0.739 3.622 ( -0.554 0.000 0.709) 0.900 3.645 ( -0.291 0.000 -1.186) 1.221 3.751 ( 0.655 0.000 1.833) 1.947 3.775 ( 1.644 0.000 -0.094) 1.646 3.801 ( 0.513 0.000 1.424) 1.514 3.817 ( 0.229 0.000 0.375) 0.440 3.856 ( 0.056 0.000 0.051) 0.075 3.861 ( -0.183 0.000 -0.409) 0.448 3.967 ( 1.543 0.000 1.978) 2.509 3.979 ( -0.660 0.000 0.095) 0.667 4.033 ( -4.212 0.000 -0.798) 4.287 4.062 ( -4.064 0.000 -1.515) 4.338 4.101 ( -2.205 0.000 1.423) 2.624 4.144 ( -2.827 0.000 -1.463) 3.183 4.179 ( 1.521 0.000 0.596) 1.633 4.194 ( 1.939 0.000 -0.787) 2.093 4.268 ( 1.041 0.000 2.244) 2.474 4.297 ( 0.950 0.000 -0.593) 1.120 4.383 ( 1.860 0.000 2.109) 2.812 4.394 ( 2.486 0.000 1.736) 3.032 4.439 ( -0.844 0.000 0.688) 1.089 4.460 ( 0.064 0.000 0.598) 0.602 4.542 ( 1.542 0.000 0.314) 1.574 4.563 ( 1.042 0.000 -0.877) 1.362 4.633 ( 2.431 0.000 0.603) 2.504 4.697 ( 0.264 0.000 -4.164) 4.172 4.778 ( -0.726 0.000 0.093) 0.732 4.779 ( -0.556 0.000 0.067) 0.560 4.787 ( -0.633 0.000 0.107) 0.642 4.803 ( -1.756 0.000 -1.459) 2.283 5.303 ( -0.934 0.000 2.507) 2.675 5.333 ( -1.504 0.000 0.445) 1.569 5.360 ( -1.898 0.000 -1.258) 2.277 5.380 ( -1.375 0.000 -1.629) 2.132 5.440 ( 0.966 0.000 1.580) 1.852 5.474 ( -0.124 0.000 -1.016) 1.024 5.518 ( -1.357 0.000 -0.286) 1.387 5.521 ( -1.693 0.000 -0.493) 1.764 5.653 ( 1.154 0.000 1.992) 2.302 5.684 ( 0.097 0.000 -0.849) 0.855 5.730 ( -0.729 0.000 0.784) 1.070 5.751 ( -1.000 0.000 0.003) 1.000 5.760 ( 1.420 0.000 0.470) 1.496 5.802 ( -0.812 0.000 2.245) 2.388 5.813 ( 0.838 0.000 -3.055) 3.168 5.856 ( -0.764 0.000 -2.066) 2.203 ======================= Grid point 52 (20/32) ======================= q-point: (-0.50 0.00 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -1.149 0.000 0.459) 1.237 0.581 ( 1.149 0.000 0.459) 1.237 0.638 ( -2.848 0.000 0.191) 2.854 0.638 ( 2.848 0.000 0.191) 2.854 0.779 ( -7.261 0.000 -3.809) 8.199 0.779 ( 7.261 0.000 -3.809) 8.199 0.897 ( -5.754 0.000 -2.325) 6.206 0.897 ( 5.754 0.000 -2.325) 6.206 1.044 ( -1.669 0.000 3.693) 4.052 1.044 ( 1.669 0.000 3.693) 4.052 1.128 ( -2.283 0.000 -2.676) 3.517 1.128 ( 2.283 0.000 -2.676) 3.517 1.201 ( -0.466 0.000 1.194) 1.282 1.201 ( 0.466 0.000 1.194) 1.282 1.246 ( -2.507 0.000 -0.235) 2.518 1.246 ( 2.507 0.000 -0.235) 2.518 1.331 ( -1.409 0.000 -1.896) 2.362 1.331 ( 1.409 0.000 -1.896) 2.362 1.385 ( -1.478 0.000 -0.837) 1.698 1.385 ( 1.478 0.000 -0.837) 1.698 1.462 ( -1.219 0.000 1.534) 1.959 1.462 ( 1.219 0.000 1.534) 1.959 1.492 ( -2.277 0.000 -0.393) 2.311 1.492 ( 2.277 0.000 -0.393) 2.311 1.594 ( -0.491 0.000 1.210) 1.306 1.594 ( 0.491 0.000 1.210) 1.306 1.721 ( -1.971 0.000 3.353) 3.889 1.721 ( 1.971 0.000 3.353) 3.889 1.779 ( -2.629 0.000 -0.260) 2.642 1.779 ( 2.629 0.000 -0.260) 2.642 1.851 ( -2.116 0.000 -1.386) 2.530 1.851 ( 2.116 0.000 -1.386) 2.530 1.926 ( -2.524 0.000 0.574) 2.588 1.926 ( 2.524 0.000 0.574) 2.588 1.993 ( -3.602 0.000 1.643) 3.959 1.993 ( 3.602 0.000 1.643) 3.959 2.058 ( -3.034 0.000 0.717) 3.117 2.058 ( 3.034 0.000 0.717) 3.117 2.108 ( -1.550 0.000 -2.385) 2.844 2.108 ( 1.550 0.000 -2.385) 2.844 2.201 ( -3.073 0.000 0.517) 3.116 2.201 ( 3.073 0.000 0.517) 3.116 2.247 ( -0.886 0.000 -1.557) 1.792 2.247 ( 0.886 0.000 -1.557) 1.792 2.310 ( -1.694 0.000 1.116) 2.029 2.310 ( 1.694 0.000 1.116) 2.029 2.445 ( -0.661 0.000 -1.463) 1.605 2.445 ( 0.661 0.000 -1.463) 1.605 3.067 ( -1.519 0.000 0.174) 1.529 3.067 ( 1.519 0.000 0.174) 1.529 3.115 ( -0.350 0.000 0.065) 0.356 3.115 ( 0.350 0.000 0.065) 0.356 3.224 ( -2.122 0.000 0.231) 2.135 3.224 ( 2.122 0.000 0.231) 2.135 3.233 ( -2.331 0.000 -0.563) 2.398 3.233 ( 2.331 0.000 -0.563) 2.398 3.487 ( -0.968 0.000 -0.408) 1.050 3.487 ( 0.968 0.000 -0.408) 1.050 3.525 ( -0.707 0.000 -0.192) 0.733 3.525 ( 0.707 0.000 -0.192) 0.733 3.601 ( -0.628 0.000 0.317) 0.704 3.601 ( 0.628 0.000 0.317) 0.704 3.626 ( -1.542 0.000 -0.935) 1.804 3.626 ( 1.542 0.000 -0.935) 1.804 3.781 ( -1.801 0.000 1.905) 2.621 3.781 ( 1.801 0.000 1.905) 2.621 3.810 ( -0.630 0.000 0.606) 0.874 3.810 ( 0.630 0.000 0.606) 0.874 3.864 ( -0.631 0.000 0.062) 0.634 3.864 ( 0.631 0.000 0.062) 0.634 3.966 ( -1.590 0.000 -2.193) 2.709 3.966 ( 1.590 0.000 -2.193) 2.709 4.005 ( -1.636 0.000 1.246) 2.056 4.005 ( 1.636 0.000 1.246) 2.056 4.085 ( -1.726 0.000 -0.330) 1.757 4.085 ( 1.726 0.000 -0.330) 1.757 4.211 ( -0.610 0.000 -0.150) 0.628 4.211 ( 0.610 0.000 -0.150) 0.628 4.285 ( -1.014 0.000 1.646) 1.933 4.285 ( 1.014 0.000 1.646) 1.933 4.419 ( -1.127 0.000 1.937) 2.241 4.419 ( 1.127 0.000 1.937) 2.241 4.447 ( -1.823 0.000 1.230) 2.199 4.447 ( 1.823 0.000 1.230) 2.199 4.566 ( -0.656 0.000 -0.765) 1.007 4.566 ( 0.656 0.000 -0.765) 1.007 4.678 ( -1.904 0.000 -2.331) 3.009 4.678 ( 1.904 0.000 -2.331) 3.009 4.767 ( -0.680 0.000 0.723) 0.992 4.767 ( 0.680 0.000 0.723) 0.992 4.786 ( -0.086 0.000 -0.847) 0.851 4.786 ( 0.086 0.000 -0.847) 0.851 5.303 ( -1.007 0.000 1.751) 2.020 5.303 ( 1.007 0.000 1.751) 2.020 5.350 ( -0.911 0.000 -1.762) 1.984 5.350 ( 0.911 0.000 -1.762) 1.984 5.473 ( -2.131 0.000 0.284) 2.150 5.473 ( 2.131 0.000 0.284) 2.150 5.488 ( -1.297 0.000 -0.205) 1.313 5.488 ( 1.297 0.000 -0.205) 1.313 5.684 ( -1.054 0.000 1.214) 1.608 5.684 ( 1.054 0.000 1.214) 1.608 5.728 ( -1.107 0.000 -0.692) 1.306 5.728 ( 1.107 0.000 -0.692) 1.306 5.785 ( -1.057 0.000 1.480) 1.819 5.785 ( 1.057 0.000 1.480) 1.819 5.838 ( -1.203 0.000 -2.609) 2.873 5.838 ( 1.203 0.000 -2.609) 2.873 ======================= Grid point 56 (21/32) ======================= q-point: ( 0.00 0.17 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 8.510 7.895) 11.609 0.361 ( 0.000 8.252 6.820) 10.706 0.486 ( 0.000 10.935 -2.484) 11.213 0.552 ( 0.000 3.493 -6.083) 7.014 0.696 ( 0.000 11.683 6.320) 13.283 0.770 ( 0.000 1.619 -0.539) 1.707 0.865 ( 0.000 -4.049 2.113) 4.567 0.908 ( 0.000 -2.271 -0.757) 2.394 0.950 ( 0.000 2.382 1.597) 2.868 1.072 ( 0.000 1.650 0.035) 1.650 1.089 ( 0.000 0.853 -4.260) 4.345 1.120 ( 0.000 4.518 -5.053) 6.778 1.185 ( 0.000 0.119 1.569) 1.574 1.207 ( 0.000 0.996 2.329) 2.533 1.236 ( 0.000 1.103 -0.958) 1.461 1.267 ( 0.000 1.827 -3.032) 3.540 1.316 ( 0.000 0.416 4.177) 4.198 1.336 ( 0.000 1.049 1.843) 2.121 1.348 ( 0.000 -0.078 1.779) 1.781 1.385 ( 0.000 1.473 0.912) 1.733 1.444 ( 0.000 -2.304 -5.271) 5.753 1.456 ( 0.000 -0.782 -2.251) 2.383 1.522 ( 0.000 0.438 -0.086) 0.446 1.566 ( 0.000 0.898 -2.195) 2.371 1.612 ( 0.000 -0.270 2.331) 2.347 1.661 ( 0.000 0.349 2.712) 2.734 1.676 ( 0.000 2.788 -1.568) 3.199 1.713 ( 0.000 3.655 3.586) 5.121 1.723 ( 0.000 -0.032 -0.589) 0.590 1.766 ( 0.000 -1.337 0.703) 1.511 1.825 ( 0.000 0.289 -5.148) 5.157 1.880 ( 0.000 0.296 -6.267) 6.274 1.927 ( 0.000 1.296 0.632) 1.442 1.961 ( 0.000 -0.351 -0.068) 0.357 1.974 ( 0.000 -1.419 -0.195) 1.432 1.993 ( 0.000 -0.620 -2.551) 2.625 2.015 ( 0.000 0.105 0.995) 1.001 2.052 ( 0.000 -0.586 -1.393) 1.511 2.121 ( 0.000 -0.380 4.874) 4.889 2.153 ( 0.000 -0.996 2.798) 2.970 2.180 ( 0.000 1.694 0.717) 1.839 2.192 ( 0.000 0.747 -0.950) 1.208 2.235 ( 0.000 0.479 3.273) 3.308 2.265 ( 0.000 -0.041 -1.589) 1.590 2.271 ( 0.000 3.014 -2.559) 3.954 2.300 ( 0.000 1.205 -1.217) 1.713 2.380 ( 0.000 -1.835 2.618) 3.197 2.433 ( 0.000 0.943 -1.924) 2.143 3.066 ( 0.000 -2.536 1.172) 2.794 3.087 ( 0.000 -2.757 -0.528) 2.808 3.179 ( 0.000 -1.739 0.055) 1.740 3.187 ( 0.000 -2.854 -0.527) 2.903 3.215 ( 0.000 1.146 0.604) 1.295 3.232 ( 0.000 -0.193 -0.823) 0.845 3.281 ( 0.000 1.149 -0.234) 1.172 3.290 ( 0.000 0.477 -0.766) 0.902 3.432 ( 0.000 1.038 0.433) 1.124 3.449 ( 0.000 1.370 -1.091) 1.751 3.509 ( 0.000 1.237 -0.272) 1.267 3.519 ( 0.000 -0.930 -0.740) 1.189 3.600 ( 0.000 0.065 0.515) 0.519 3.612 ( 0.000 0.952 -0.328) 1.007 3.679 ( 0.000 -0.435 1.361) 1.428 3.700 ( 0.000 -1.731 -0.139) 1.737 3.725 ( 0.000 0.691 2.320) 2.421 3.764 ( 0.000 -0.345 0.089) 0.356 3.803 ( 0.000 1.758 0.124) 1.762 3.806 ( 0.000 2.978 0.712) 3.062 3.858 ( 0.000 0.103 0.895) 0.901 3.906 ( 0.000 -0.271 -3.502) 3.512 3.953 ( 0.000 0.756 3.067) 3.159 4.005 ( 0.000 0.460 -0.973) 1.077 4.052 ( 0.000 -1.486 -0.136) 1.492 4.064 ( 0.000 -1.066 -0.633) 1.240 4.091 ( 0.000 -0.674 0.988) 1.197 4.102 ( 0.000 -0.080 0.218) 0.232 4.178 ( 0.000 -0.289 -0.799) 0.850 4.190 ( 0.000 -0.036 -1.563) 1.564 4.234 ( 0.000 -1.223 0.116) 1.229 4.246 ( 0.000 -0.390 -0.923) 1.002 4.337 ( 0.000 -0.330 1.804) 1.834 4.352 ( 0.000 0.035 0.249) 0.251 4.418 ( 0.000 -2.063 3.745) 4.276 4.482 ( 0.000 -1.357 -1.339) 1.907 4.517 ( 0.000 -0.990 0.746) 1.239 4.544 ( 0.000 1.807 -0.788) 1.971 4.589 ( 0.000 2.561 0.138) 2.565 4.603 ( 0.000 1.450 -0.551) 1.551 4.761 ( 0.000 -0.991 1.478) 1.779 4.790 ( 0.000 -0.558 -0.685) 0.884 4.840 ( 0.000 -0.486 0.286) 0.564 4.888 ( 0.000 2.433 -4.273) 4.917 5.335 ( 0.000 -0.695 2.230) 2.336 5.374 ( 0.000 1.218 -1.613) 2.021 5.392 ( 0.000 -0.712 0.716) 1.010 5.411 ( 0.000 -0.747 -0.648) 0.989 5.423 ( 0.000 0.616 1.477) 1.600 5.463 ( 0.000 0.414 -2.063) 2.104 5.518 ( 0.000 0.301 0.913) 0.961 5.542 ( 0.000 1.221 -0.854) 1.491 5.668 ( 0.000 -1.836 1.417) 2.319 5.692 ( 0.000 -1.369 2.000) 2.424 5.703 ( 0.000 -2.181 -1.398) 2.590 5.726 ( 0.000 -1.632 -1.137) 1.989 5.765 ( 0.000 -2.332 1.329) 2.684 5.805 ( 0.000 -0.618 -1.907) 2.005 5.831 ( 0.000 -2.303 3.027) 3.803 5.891 ( 0.000 -0.847 -1.935) 2.112 ======================= Grid point 57 (22/32) ======================= q-point: ( 0.17 0.17 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 7.421 6.232 6.109) 11.456 0.444 ( 6.745 7.389 5.233) 11.291 0.526 ( 4.108 9.947 -3.481) 11.311 0.606 ( 3.654 2.182 -6.517) 7.784 0.733 ( 1.327 5.753 2.052) 6.251 0.793 ( 3.787 4.577 -1.187) 6.058 0.918 ( 3.704 0.060 2.250) 4.334 0.944 ( 4.447 -1.892 -0.188) 4.836 1.004 ( 5.178 1.553 2.455) 5.937 1.074 ( 0.436 1.060 1.171) 1.639 1.088 ( 0.455 2.315 -2.254) 3.263 1.140 ( 0.744 3.167 -4.048) 5.193 1.172 ( -2.865 0.481 1.501) 3.271 1.189 ( -1.822 0.221 0.813) 2.007 1.231 ( 1.384 0.095 1.832) 2.298 1.244 ( -1.490 0.817 -0.079) 1.701 1.298 ( -1.410 0.065 0.066) 1.413 1.316 ( -1.217 1.619 1.788) 2.702 1.347 ( -1.045 0.674 0.248) 1.268 1.404 ( 0.903 0.866 -0.147) 1.260 1.444 ( 0.267 -0.446 -3.711) 3.747 1.464 ( 1.162 -0.584 -2.624) 2.929 1.512 ( -3.607 1.503 0.468) 3.936 1.531 ( 0.025 0.456 0.295) 0.544 1.585 ( -1.662 0.693 -0.155) 1.807 1.617 ( -2.069 -0.988 -1.893) 2.973 1.687 ( 0.593 0.430 1.001) 1.241 1.721 ( 0.416 0.758 2.180) 2.345 1.741 ( 1.462 2.014 1.566) 2.940 1.777 ( 0.994 0.790 -0.523) 1.373 1.819 ( 0.170 -1.460 -2.082) 2.548 1.869 ( -1.110 0.753 -2.670) 2.988 1.918 ( -0.392 0.438 -1.603) 1.707 1.952 ( -0.360 0.191 -0.259) 0.483 1.994 ( -0.809 -1.621 0.700) 1.942 2.011 ( 0.577 -0.769 1.266) 1.590 2.017 ( -0.100 -0.823 0.129) 0.839 2.052 ( -0.442 -1.464 0.304) 1.559 2.108 ( -1.934 0.709 2.033) 2.894 2.145 ( 0.778 1.530 -1.621) 2.361 2.164 ( 0.889 0.474 1.575) 1.870 2.198 ( 1.783 0.536 0.669) 1.979 2.244 ( 0.324 1.369 -0.502) 1.493 2.260 ( -0.092 0.962 -0.294) 1.010 2.287 ( 0.535 -0.207 0.261) 0.631 2.318 ( 0.892 1.482 -1.326) 2.179 2.399 ( 1.456 -0.861 2.267) 2.828 2.447 ( 1.239 1.141 -1.725) 2.411 3.068 ( -0.001 -2.428 0.892) 2.587 3.091 ( -0.434 -2.797 -1.143) 3.052 3.149 ( -1.988 -1.109 1.281) 2.612 3.173 ( -1.000 -1.393 -0.866) 1.922 3.204 ( -0.355 1.521 0.467) 1.630 3.226 ( -0.421 0.326 -1.426) 1.522 3.291 ( 0.723 0.981 0.565) 1.343 3.305 ( 0.642 -0.005 -0.176) 0.666 3.429 ( 0.059 1.043 0.258) 1.076 3.444 ( -0.146 1.202 -0.862) 1.486 3.522 ( 0.249 -0.279 -0.381) 0.533 3.529 ( 0.860 -0.227 -0.822) 1.211 3.588 ( -1.246 -0.458 0.719) 1.509 3.598 ( -0.975 0.038 -0.292) 1.019 3.662 ( -0.883 0.643 0.565) 1.230 3.678 ( -1.518 0.362 -0.286) 1.587 3.735 ( 0.621 -0.520 2.142) 2.290 3.762 ( -0.059 0.161 0.427) 0.460 3.795 ( -0.757 0.603 0.542) 1.109 3.803 ( -0.756 1.296 -0.504) 1.583 3.853 ( -0.176 0.209 1.091) 1.125 3.887 ( -1.451 -0.116 -1.877) 2.375 3.942 ( 0.072 0.218 2.119) 2.131 3.990 ( -0.492 0.148 -1.918) 1.986 4.058 ( 0.168 -2.165 1.870) 2.866 4.089 ( -0.364 -1.908 0.111) 1.945 4.112 ( 1.616 -0.527 0.644) 1.818 4.143 ( 1.418 0.046 -1.401) 1.994 4.181 ( -0.869 -0.322 -0.050) 0.928 4.189 ( -0.362 -0.189 -0.799) 0.897 4.229 ( 1.321 -0.809 0.600) 1.661 4.249 ( 1.197 -0.424 -1.126) 1.697 4.338 ( 0.644 -0.964 1.382) 1.804 4.365 ( 0.155 -0.776 -0.694) 1.052 4.430 ( 1.647 -1.135 2.875) 3.503 4.473 ( -1.030 -0.411 -0.141) 1.118 4.513 ( 0.185 -0.648 1.614) 1.749 4.554 ( 0.656 1.446 -1.390) 2.110 4.620 ( 2.291 2.461 -0.026) 3.362 4.637 ( 3.125 -0.077 -1.530) 3.480 4.765 ( 0.289 -0.846 0.807) 1.205 4.786 ( -0.379 -0.590 -0.836) 1.091 4.829 ( -0.999 0.184 0.768) 1.274 4.877 ( -0.973 3.054 -3.829) 4.993 5.323 ( -1.431 -0.773 2.627) 3.090 5.355 ( -1.385 -0.167 -0.418) 1.456 5.385 ( -1.225 -0.060 -0.381) 1.284 5.398 ( -1.074 -1.597 -1.280) 2.311 5.426 ( -0.153 -0.136 1.715) 1.727 5.459 ( -0.052 0.150 -1.121) 1.132 5.513 ( 0.041 -0.215 0.993) 1.017 5.553 ( -0.139 0.695 -1.860) 1.990 5.659 ( -1.271 -0.841 1.926) 2.456 5.677 ( -0.223 -1.693 0.026) 1.708 5.712 ( 0.042 -1.596 0.053) 1.597 5.726 ( 1.164 -1.102 -0.591) 1.708 5.760 ( -0.534 -1.282 1.072) 1.755 5.806 ( 0.079 -0.124 -2.038) 2.044 5.820 ( -0.786 -0.934 2.203) 2.519 5.878 ( -0.913 -0.080 -1.961) 2.164 ======================= Grid point 58 (23/32) ======================= q-point: ( 0.33 0.17 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 7.156 5.360 2.841) 9.382 0.594 ( 8.301 6.480 1.477) 10.634 0.623 ( 5.165 6.456 -1.412) 8.388 0.669 ( 3.366 3.832 -2.425) 5.648 0.749 ( 0.569 4.602 -1.233) 4.798 0.818 ( -1.202 5.153 -7.070) 8.831 0.998 ( -1.470 1.032 1.975) 2.670 1.017 ( -1.039 1.657 0.347) 1.986 1.059 ( 0.706 0.649 0.201) 0.980 1.063 ( -0.830 0.402 2.226) 2.410 1.105 ( 1.148 1.116 0.526) 1.685 1.134 ( 0.079 0.309 2.895) 2.912 1.155 ( 2.806 1.505 0.280) 3.196 1.185 ( 1.333 -0.088 1.961) 2.373 1.225 ( -0.241 -1.446 -2.908) 3.256 1.259 ( 0.246 2.007 -0.167) 2.029 1.283 ( 2.981 0.586 -0.593) 3.095 1.314 ( -0.493 -0.109 -2.517) 2.567 1.347 ( 2.712 1.547 0.972) 3.269 1.398 ( -0.014 0.198 -2.009) 2.019 1.443 ( -0.514 0.993 0.152) 1.128 1.486 ( 0.271 0.495 -0.422) 0.704 1.494 ( -0.187 0.557 -0.741) 0.945 1.532 ( 1.409 1.065 -1.302) 2.194 1.562 ( -0.182 -0.689 1.712) 1.854 1.592 ( -1.206 -1.907 -0.472) 2.305 1.692 ( -0.668 0.279 3.160) 3.242 1.718 ( 1.266 -0.862 0.228) 1.549 1.768 ( -1.028 0.301 1.556) 1.889 1.804 ( 1.710 -1.084 1.001) 2.258 1.832 ( -0.884 -0.237 -3.809) 3.917 1.859 ( -0.200 -0.780 2.128) 2.276 1.894 ( 0.062 -0.889 -0.731) 1.153 1.933 ( -1.101 -0.484 -0.005) 1.203 1.961 ( -1.620 -2.240 -0.616) 2.832 1.973 ( -0.413 0.264 -0.272) 0.560 2.046 ( 0.848 0.287 0.596) 1.075 2.067 ( 1.416 0.414 -0.948) 1.753 2.096 ( 0.894 0.600 2.256) 2.500 2.158 ( -0.647 1.047 -0.490) 1.325 2.180 ( 0.141 0.744 0.265) 0.803 2.225 ( -0.066 -0.949 -1.906) 2.130 2.246 ( -0.298 -0.073 1.139) 1.180 2.272 ( -0.648 0.818 -0.208) 1.063 2.285 ( 1.908 1.707 1.913) 3.196 2.332 ( 0.791 1.434 -0.788) 1.817 2.429 ( 1.424 0.113 0.182) 1.440 2.466 ( 0.316 0.917 -2.368) 2.559 3.060 ( 0.004 0.048 0.930) 0.931 3.081 ( 0.125 -0.474 -0.870) 0.999 3.135 ( -0.261 -0.702 0.616) 0.969 3.150 ( -1.690 -0.373 -0.593) 1.829 3.207 ( 0.793 1.285 -0.032) 1.510 3.219 ( -0.092 1.424 -1.056) 1.776 3.278 ( -1.992 1.653 1.320) 2.906 3.295 ( -2.067 1.317 -0.184) 2.458 3.442 ( 2.030 -0.057 0.712) 2.152 3.467 ( 1.869 -0.996 -1.364) 2.519 3.519 ( -0.498 -1.072 0.299) 1.219 3.533 ( -0.681 0.430 -0.967) 1.259 3.572 ( 0.263 -0.946 0.549) 1.125 3.594 ( 0.510 -0.578 -1.000) 1.263 3.645 ( -0.861 1.933 0.202) 2.126 3.660 ( -0.827 1.432 -1.077) 1.973 3.744 ( 0.675 -1.271 2.647) 3.013 3.764 ( 1.027 -1.282 0.653) 1.768 3.783 ( 0.018 -1.046 0.573) 1.193 3.801 ( 0.262 -1.086 -0.593) 1.265 3.851 ( -0.698 -0.646 -0.032) 0.952 3.857 ( -0.904 -0.701 -0.601) 1.293 3.946 ( -1.642 -1.926 2.273) 3.402 3.978 ( -0.398 -0.275 0.389) 0.621 4.025 ( -1.845 -0.723 -0.606) 2.072 4.047 ( -3.578 -1.088 -1.301) 3.960 4.096 ( -2.580 -0.964 1.088) 2.962 4.135 ( -2.831 -1.141 -1.514) 3.407 4.182 ( 1.663 0.384 0.506) 1.781 4.192 ( 2.299 0.098 -0.485) 2.351 4.265 ( 0.704 -0.194 1.618) 1.775 4.286 ( 0.943 -0.734 -0.358) 1.248 4.370 ( 2.247 -0.841 1.384) 2.769 4.389 ( 3.115 -0.599 0.281) 3.185 4.443 ( -0.537 0.091 1.724) 1.808 4.459 ( -0.479 -0.040 1.223) 1.314 4.533 ( 1.643 -0.604 0.947) 1.990 4.568 ( 0.496 0.531 -1.703) 1.852 4.659 ( 1.399 1.588 -0.170) 2.124 4.683 ( 0.804 -1.084 -1.913) 2.341 4.771 ( 0.236 0.111 0.035) 0.263 4.777 ( -0.040 0.063 -0.376) 0.383 4.815 ( -0.166 2.372 0.772) 2.500 4.853 ( -1.459 3.719 -2.631) 4.783 5.291 ( -1.233 -1.137 2.361) 2.896 5.323 ( -2.024 -1.215 0.629) 2.444 5.343 ( -2.046 -1.762 -1.076) 2.906 5.365 ( -2.194 -1.860 -1.651) 3.317 5.436 ( 1.029 -0.016 1.438) 1.768 5.464 ( 0.398 -0.302 -0.761) 0.910 5.502 ( -1.137 -0.734 0.687) 1.518 5.527 ( -2.032 -0.014 -1.182) 2.351 5.658 ( 0.983 0.334 1.131) 1.535 5.675 ( 0.329 -0.897 -0.337) 1.013 5.716 ( 0.229 -1.202 1.244) 1.745 5.740 ( -0.601 -0.981 -0.623) 1.308 5.762 ( 1.253 0.180 1.256) 1.783 5.800 ( -0.576 -0.227 2.101) 2.191 5.824 ( 1.108 1.008 -2.931) 3.291 5.864 ( -0.585 0.601 -2.439) 2.579 ======================= Grid point 59 (24/32) ======================= q-point: (-0.50 0.17 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -2.590 5.334 2.390) 6.393 0.650 ( 2.590 5.334 2.390) 6.393 0.709 ( -3.197 7.840 -2.248) 8.760 0.709 ( 3.197 7.840 -2.248) 8.760 0.795 ( -5.273 1.903 -2.903) 6.313 0.795 ( 5.273 1.903 -2.903) 6.313 0.928 ( -3.510 3.019 -2.662) 5.341 0.928 ( 3.510 3.019 -2.662) 5.341 1.075 ( -1.117 1.916 4.163) 4.717 1.075 ( 1.117 1.916 4.163) 4.717 1.118 ( -1.354 -1.028 1.305) 2.143 1.118 ( 1.354 -1.028 1.305) 2.143 1.194 ( -0.953 0.814 -1.366) 1.854 1.194 ( 0.953 0.814 -1.366) 1.854 1.247 ( -1.654 -0.993 -3.813) 4.273 1.247 ( 1.654 -0.993 -3.813) 4.273 1.336 ( -0.564 1.194 1.004) 1.658 1.336 ( 0.564 1.194 1.004) 1.658 1.397 ( -1.225 0.567 -0.971) 1.663 1.397 ( 1.225 0.567 -0.971) 1.663 1.464 ( -2.622 -0.693 1.032) 2.901 1.464 ( 2.622 -0.693 1.032) 2.901 1.496 ( -2.032 0.690 -0.318) 2.169 1.496 ( 2.032 0.690 -0.318) 2.169 1.590 ( -0.723 -0.075 1.322) 1.509 1.590 ( 0.723 -0.075 1.322) 1.509 1.708 ( -2.439 -1.536 2.781) 4.005 1.708 ( 2.439 -1.536 2.781) 4.005 1.769 ( -2.174 -0.805 0.306) 2.338 1.769 ( 2.174 -0.805 0.306) 2.338 1.839 ( -1.973 -1.179 -2.257) 3.222 1.839 ( 1.973 -1.179 -2.257) 3.222 1.921 ( -2.305 -0.467 0.914) 2.523 1.921 ( 2.305 -0.467 0.914) 2.523 1.964 ( -0.284 -1.150 -0.191) 1.200 1.964 ( 0.284 -1.150 -0.191) 1.200 2.068 ( -1.872 0.845 0.663) 2.158 2.068 ( 1.872 0.845 0.663) 2.158 2.130 ( -1.915 1.031 0.192) 2.183 2.130 ( 1.915 1.031 0.192) 2.183 2.193 ( -1.765 -0.548 0.121) 1.853 2.193 ( 1.765 -0.548 0.121) 1.853 2.250 ( -1.054 0.405 -1.523) 1.896 2.250 ( 1.054 0.405 -1.523) 1.896 2.332 ( -1.475 1.718 1.663) 2.810 2.332 ( 1.475 1.718 1.663) 2.810 2.454 ( -1.233 0.479 -2.237) 2.599 2.454 ( 1.233 0.479 -2.237) 2.599 3.083 ( -1.404 1.440 0.419) 2.055 3.083 ( 1.404 1.440 0.419) 2.055 3.121 ( -0.604 0.454 -0.293) 0.811 3.121 ( 0.604 0.454 -0.293) 0.811 3.232 ( -1.824 1.154 0.325) 2.183 3.232 ( 1.824 1.154 0.325) 2.183 3.245 ( -2.183 1.376 -0.449) 2.620 3.245 ( 2.183 1.376 -0.449) 2.620 3.487 ( -1.501 -0.152 0.049) 1.509 3.487 ( 1.501 -0.152 0.049) 1.509 3.509 ( -1.131 -1.180 -0.679) 1.770 3.509 ( 1.131 -1.180 -0.679) 1.770 3.594 ( -1.047 -0.759 -0.229) 1.314 3.594 ( 1.047 -0.759 -0.229) 1.314 3.641 ( -0.760 1.213 0.081) 1.433 3.641 ( 0.760 1.213 0.081) 1.433 3.769 ( -1.213 -1.412 1.808) 2.595 3.769 ( 1.213 -1.412 1.808) 2.595 3.797 ( -1.257 -1.202 -0.500) 1.810 3.797 ( 1.257 -1.202 -0.500) 1.810 3.849 ( -1.720 -1.584 1.305) 2.677 3.849 ( 1.720 -1.584 1.305) 2.677 3.926 ( -3.290 -3.217 -2.242) 5.118 3.926 ( 3.290 -3.217 -2.242) 5.118 4.017 ( -1.390 0.800 1.574) 2.248 4.017 ( 1.390 0.800 1.574) 2.248 4.082 ( -1.842 -0.386 -1.100) 2.180 4.082 ( 1.842 -0.386 -1.100) 2.180 4.214 ( -0.679 0.316 0.142) 0.762 4.214 ( 0.679 0.316 0.142) 0.762 4.276 ( -1.007 -0.801 1.037) 1.652 4.276 ( 1.007 -0.801 1.037) 1.652 4.415 ( -1.606 -0.365 2.105) 2.673 4.415 ( 1.606 -0.365 2.105) 2.673 4.444 ( -1.366 -0.073 0.638) 1.509 4.444 ( 1.366 -0.073 0.638) 1.509 4.563 ( -1.131 -0.193 -0.568) 1.281 4.563 ( 1.131 -0.193 -0.568) 1.281 4.676 ( -0.743 -0.731 -1.652) 1.953 4.676 ( 0.743 -0.731 -1.652) 1.953 4.780 ( -0.427 1.373 0.412) 1.496 4.780 ( 0.427 1.373 0.412) 1.496 4.824 ( -1.202 3.549 -1.037) 3.888 4.824 ( 1.202 3.549 -1.037) 3.888 5.288 ( -1.005 -1.492 1.761) 2.517 5.288 ( 1.005 -1.492 1.761) 2.517 5.330 ( -0.813 -2.009 -1.692) 2.750 5.330 ( 0.813 -2.009 -1.692) 2.750 5.461 ( -1.266 -0.699 0.460) 1.518 5.461 ( 1.266 -0.699 0.460) 1.518 5.493 ( -1.054 0.271 -0.366) 1.148 5.493 ( 1.054 0.271 -0.366) 1.148 5.677 ( -0.598 -0.555 0.890) 1.207 5.677 ( 0.598 -0.555 0.890) 1.207 5.724 ( -0.846 -0.407 -0.186) 0.957 5.724 ( 0.846 -0.407 -0.186) 0.957 5.785 ( -0.978 0.079 1.836) 2.082 5.785 ( 0.978 0.079 1.836) 2.082 5.848 ( -1.100 0.935 -2.947) 3.281 5.848 ( 1.100 0.935 -2.947) 3.281 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.33 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 8.447 4.580) 9.608 0.523 ( 0.000 6.904 4.780) 8.397 0.616 ( 0.000 4.131 -5.440) 6.830 0.639 ( 0.000 4.747 -5.294) 7.111 0.750 ( 0.000 -2.902 4.056) 4.987 0.855 ( 0.000 -0.390 -4.423) 4.440 0.889 ( 0.000 4.634 2.553) 5.291 0.931 ( 0.000 5.130 -1.442) 5.329 1.039 ( 0.000 3.042 4.619) 5.531 1.061 ( 0.000 4.439 4.149) 6.076 1.127 ( 0.000 0.499 0.987) 1.106 1.152 ( 0.000 -1.152 -3.965) 4.130 1.204 ( 0.000 -2.668 -4.112) 4.902 1.224 ( 0.000 2.666 -2.791) 3.860 1.249 ( 0.000 3.970 2.088) 4.485 1.309 ( 0.000 1.749 -2.116) 2.745 1.333 ( 0.000 0.774 2.404) 2.526 1.352 ( 0.000 1.459 -0.057) 1.460 1.377 ( 0.000 1.582 -0.891) 1.816 1.398 ( 0.000 1.233 -2.015) 2.363 1.433 ( 0.000 0.594 -1.029) 1.188 1.463 ( 0.000 1.241 -0.888) 1.526 1.531 ( 0.000 0.051 0.990) 0.992 1.539 ( 0.000 -3.612 -0.203) 3.618 1.614 ( 0.000 1.003 2.899) 3.068 1.668 ( 0.000 -2.081 -0.657) 2.182 1.692 ( 0.000 2.056 1.040) 2.304 1.721 ( 0.000 -0.945 -0.365) 1.013 1.759 ( 0.000 1.834 -2.176) 2.846 1.784 ( 0.000 -1.386 -2.525) 2.881 1.825 ( 0.000 5.044 3.303) 6.030 1.866 ( 0.000 -2.085 0.307) 2.107 1.931 ( 0.000 -1.540 0.553) 1.636 1.960 ( 0.000 1.612 -0.766) 1.785 1.986 ( 0.000 1.995 -0.238) 2.010 2.008 ( 0.000 0.019 0.182) 0.183 2.029 ( 0.000 -0.422 0.755) 0.865 2.043 ( 0.000 2.453 0.884) 2.607 2.099 ( 0.000 -1.455 0.832) 1.676 2.124 ( 0.000 -4.866 0.389) 4.881 2.155 ( 0.000 0.143 0.963) 0.974 2.181 ( 0.000 -1.152 -1.502) 1.893 2.247 ( 0.000 -1.536 1.026) 1.847 2.272 ( 0.000 -0.785 2.821) 2.928 2.320 ( 0.000 2.112 -0.977) 2.327 2.336 ( 0.000 3.122 -3.193) 4.466 2.366 ( 0.000 0.694 1.144) 1.338 2.431 ( 0.000 -1.440 -3.445) 3.734 3.030 ( 0.000 -0.944 0.833) 1.259 3.042 ( 0.000 -0.864 -0.216) 0.891 3.116 ( 0.000 -3.791 0.283) 3.802 3.129 ( 0.000 -3.385 -0.910) 3.505 3.230 ( 0.000 0.721 -0.100) 0.728 3.242 ( 0.000 0.891 -0.955) 1.306 3.287 ( 0.000 -0.065 0.622) 0.626 3.301 ( 0.000 -0.080 -0.977) 0.981 3.438 ( 0.000 -0.232 1.544) 1.561 3.452 ( 0.000 -0.712 0.411) 0.822 3.507 ( 0.000 -0.236 -0.770) 0.806 3.525 ( 0.000 -0.233 -1.774) 1.789 3.603 ( 0.000 0.630 1.107) 1.274 3.627 ( 0.000 -0.012 -0.598) 0.598 3.686 ( 0.000 0.931 0.353) 0.995 3.690 ( 0.000 0.338 -0.016) 0.338 3.741 ( 0.000 1.093 1.537) 1.886 3.755 ( 0.000 -0.079 0.945) 0.948 3.840 ( 0.000 1.603 1.453) 2.164 3.867 ( 0.000 2.745 1.644) 3.200 3.870 ( 0.000 1.091 0.037) 1.091 3.896 ( 0.000 -0.159 -2.024) 2.030 3.973 ( 0.000 0.314 2.689) 2.707 3.995 ( 0.000 -1.005 2.247) 2.461 4.041 ( 0.000 -0.162 -1.160) 1.171 4.051 ( 0.000 0.279 -1.783) 1.805 4.072 ( 0.000 -1.197 0.425) 1.270 4.093 ( 0.000 -1.185 -0.334) 1.231 4.172 ( 0.000 -0.380 -0.171) 0.417 4.184 ( 0.000 -0.888 -0.727) 1.147 4.209 ( 0.000 -0.459 -0.981) 1.083 4.223 ( 0.000 -1.352 -1.712) 2.181 4.336 ( 0.000 0.245 1.403) 1.424 4.352 ( 0.000 -0.167 0.156) 0.229 4.395 ( 0.000 -0.617 1.179) 1.331 4.434 ( 0.000 -2.692 -1.912) 3.301 4.520 ( 0.000 1.227 2.649) 2.919 4.570 ( 0.000 0.644 -1.333) 1.480 4.628 ( 0.000 1.214 0.995) 1.570 4.645 ( 0.000 1.628 -0.165) 1.637 4.758 ( 0.000 0.960 -0.269) 0.997 4.765 ( 0.000 -1.260 -0.720) 1.452 4.835 ( 0.000 0.038 2.283) 2.283 4.897 ( 0.000 -1.337 -3.287) 3.548 5.318 ( 0.000 -0.483 2.532) 2.578 5.362 ( 0.000 -1.835 -0.826) 2.013 5.391 ( 0.000 -0.024 -0.583) 0.584 5.403 ( 0.000 -0.440 -1.211) 1.288 5.451 ( 0.000 2.319 1.184) 2.604 5.479 ( 0.000 1.293 -1.267) 1.811 5.526 ( 0.000 0.064 1.159) 1.161 5.554 ( 0.000 -0.552 -0.894) 1.051 5.613 ( 0.000 -2.807 1.257) 3.076 5.646 ( 0.000 -2.742 -1.858) 3.312 5.681 ( 0.000 -0.091 0.699) 0.705 5.696 ( 0.000 -1.183 -0.331) 1.229 5.742 ( 0.000 0.149 2.272) 2.277 5.789 ( 0.000 -1.696 1.699) 2.400 5.815 ( 0.000 0.918 -1.372) 1.651 5.868 ( 0.000 -1.393 -2.571) 2.924 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.17 0.33 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 5.245 7.884 3.335) 10.040 0.589 ( 5.422 6.119 2.448) 8.534 0.672 ( 4.112 5.749 -4.921) 8.613 0.689 ( 4.705 5.452 -3.489) 8.002 0.800 ( 4.728 -0.303 3.031) 5.624 0.878 ( 1.849 0.948 -3.396) 3.981 0.927 ( 4.377 1.306 2.459) 5.188 0.959 ( 2.630 3.966 -0.567) 4.793 1.047 ( 0.715 0.503 2.489) 2.638 1.075 ( 1.535 2.549 3.702) 4.750 1.123 ( -1.032 -1.532 -2.913) 3.450 1.179 ( -0.476 2.080 -3.294) 3.924 1.188 ( 0.525 0.258 -0.924) 1.094 1.212 ( -1.023 1.738 0.295) 2.038 1.243 ( 0.478 2.769 0.368) 2.834 1.266 ( -2.448 1.131 1.298) 2.992 1.307 ( -2.523 0.591 -0.162) 2.596 1.338 ( -1.044 0.172 0.074) 1.061 1.369 ( -1.911 0.451 -1.134) 2.268 1.411 ( 0.486 1.588 -1.234) 2.069 1.446 ( 0.766 -0.017 -0.733) 1.061 1.462 ( 1.362 1.865 -1.123) 2.568 1.523 ( -2.143 -1.152 1.208) 2.716 1.544 ( 0.880 -0.499 0.432) 1.100 1.600 ( -1.193 1.731 0.964) 2.313 1.622 ( -2.923 1.199 -0.017) 3.159 1.694 ( 0.558 0.009 0.787) 0.965 1.718 ( -0.670 -0.090 -0.504) 0.843 1.769 ( 0.458 0.636 -1.679) 1.853 1.785 ( 0.846 -0.033 -1.198) 1.466 1.827 ( -1.002 1.960 1.427) 2.623 1.860 ( 0.736 -0.897 1.514) 1.908 1.917 ( -1.811 -1.508 -0.940) 2.537 1.950 ( -1.365 1.481 -1.899) 2.768 1.968 ( -3.593 -1.493 2.877) 4.839 1.998 ( -0.134 0.035 0.132) 0.191 2.033 ( 0.578 1.419 0.128) 1.538 2.044 ( 1.337 0.092 -0.611) 1.473 2.115 ( 0.551 -1.576 0.595) 1.773 2.131 ( 0.618 -2.734 1.551) 3.204 2.170 ( 0.899 -0.494 -0.723) 1.255 2.185 ( 1.779 1.469 -0.785) 2.437 2.251 ( 0.426 -0.725 1.804) 1.991 2.277 ( 0.280 -0.889 1.367) 1.654 2.306 ( -0.403 2.750 -0.463) 2.818 2.349 ( 0.486 1.274 -1.666) 2.153 2.393 ( 2.045 0.457 0.779) 2.235 2.449 ( 1.449 -1.067 -3.128) 3.609 3.034 ( 0.664 -0.506 0.715) 1.099 3.052 ( 1.061 -0.665 -0.892) 1.537 3.118 ( -0.311 -2.470 0.425) 2.525 3.125 ( 0.550 -3.236 -0.060) 3.283 3.229 ( 0.074 1.125 -0.254) 1.156 3.241 ( -0.111 1.525 -1.014) 1.834 3.293 ( 0.696 -0.674 0.377) 1.040 3.302 ( 0.523 -0.454 -0.370) 0.785 3.442 ( 0.484 0.348 1.407) 1.529 3.458 ( 0.518 -0.067 0.404) 0.660 3.510 ( -0.217 -0.486 -0.765) 0.932 3.527 ( 0.048 -0.867 -1.613) 1.832 3.586 ( -1.838 0.765 1.294) 2.375 3.613 ( -1.462 1.214 -1.046) 2.170 3.657 ( -0.875 -0.768 1.177) 1.655 3.682 ( -0.680 -0.251 -0.853) 1.119 3.749 ( 0.055 1.670 0.847) 1.873 3.758 ( 0.024 0.339 0.756) 0.829 3.822 ( -2.090 1.681 1.950) 3.316 3.845 ( -2.620 2.204 0.569) 3.471 3.857 ( -1.662 1.041 0.539) 2.034 3.877 ( -1.509 -0.800 -1.726) 2.428 3.951 ( -1.323 0.092 1.493) 1.997 3.987 ( -1.139 -0.919 -0.703) 1.623 4.019 ( -0.285 -0.987 1.530) 1.843 4.048 ( -0.704 -1.790 0.413) 1.968 4.089 ( 0.575 -2.147 -0.513) 2.281 4.114 ( -0.155 -3.280 -1.716) 3.705 4.176 ( -0.031 0.016 0.054) 0.064 4.180 ( 0.149 -0.143 -0.367) 0.420 4.230 ( 2.444 0.770 0.187) 2.569 4.246 ( 2.562 0.325 -0.909) 2.738 4.331 ( 0.146 0.325 0.764) 0.843 4.354 ( 0.058 -0.325 -1.030) 1.082 4.412 ( 1.765 -0.720 1.974) 2.744 4.448 ( 0.868 -1.921 -0.995) 2.331 4.518 ( -0.020 1.303 2.799) 3.087 4.576 ( 0.532 0.740 -2.009) 2.206 4.633 ( 0.464 -0.826 1.395) 1.686 4.660 ( 0.711 0.097 -0.754) 1.041 4.768 ( 1.056 0.834 -0.036) 1.346 4.775 ( 1.270 1.298 -0.717) 1.952 4.842 ( 0.679 0.755 1.958) 2.206 4.902 ( 0.376 -0.502 -3.336) 3.394 5.303 ( -1.520 -0.756 2.391) 2.933 5.338 ( -2.185 -1.517 -0.160) 2.665 5.363 ( -2.876 -1.418 -0.764) 3.296 5.370 ( -2.517 -1.337 -0.983) 3.015 5.451 ( -0.073 2.225 1.119) 2.492 5.477 ( -0.304 1.354 -1.133) 1.791 5.511 ( -0.954 -0.121 1.447) 1.737 5.549 ( -1.024 -1.244 -1.420) 2.148 5.629 ( 1.360 -1.706 0.751) 2.307 5.648 ( 0.391 -1.484 -1.062) 1.866 5.685 ( 0.218 -0.589 0.721) 0.956 5.704 ( 0.959 -1.030 -0.660) 1.554 5.751 ( 0.731 0.411 2.380) 2.523 5.791 ( 0.162 -1.222 2.404) 2.701 5.825 ( 0.928 1.110 -2.358) 2.766 5.869 ( 0.117 -0.810 -2.632) 2.756 ======================= Grid point 65 (27/32) ======================= q-point: ( 0.33 0.33 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 7.078 6.613 1.807) 9.854 0.707 ( 6.379 5.384 1.925) 8.566 0.746 ( 3.747 7.037 -2.249) 8.284 0.793 ( 5.506 5.434 -3.940) 8.682 0.876 ( 1.765 6.520 0.644) 6.785 0.915 ( 0.404 3.102 -2.481) 3.993 0.991 ( -0.330 -1.213 1.068) 1.650 1.026 ( 2.119 -0.704 -0.490) 2.287 1.065 ( 1.196 0.695 1.261) 1.872 1.093 ( -0.153 0.179 -1.595) 1.612 1.114 ( -0.578 1.872 2.061) 2.844 1.142 ( 0.667 -0.091 0.435) 0.801 1.173 ( -2.678 1.176 0.392) 2.951 1.190 ( -0.042 0.906 0.139) 0.918 1.231 ( -0.460 0.797 -1.127) 1.455 1.275 ( -0.186 -0.448 -4.091) 4.120 1.297 ( 2.817 0.997 2.285) 3.762 1.331 ( 1.232 -0.706 1.296) 1.922 1.361 ( 1.344 1.201 0.022) 1.803 1.403 ( -0.658 -0.061 -1.735) 1.856 1.452 ( -0.697 -0.078 1.319) 1.494 1.485 ( -0.786 0.204 0.630) 1.028 1.491 ( 0.182 0.204 0.094) 0.289 1.533 ( -1.171 -0.715 -2.057) 2.473 1.579 ( -0.551 1.193 1.487) 1.985 1.599 ( 0.590 2.424 0.905) 2.654 1.695 ( -1.330 -0.558 1.156) 1.848 1.709 ( -0.163 0.374 -1.428) 1.485 1.738 ( -3.133 -1.872 4.784) 6.017 1.786 ( -0.996 -1.520 0.161) 1.824 1.838 ( -1.662 0.306 -2.528) 3.041 1.848 ( -0.754 -0.443 -3.949) 4.044 1.887 ( 0.808 -0.001 -0.327) 0.871 1.922 ( 0.802 -0.211 -0.371) 0.909 1.940 ( -0.670 1.182 0.417) 1.422 1.976 ( 0.472 0.152 -0.664) 0.829 2.062 ( 1.225 0.947 1.329) 2.041 2.078 ( 1.789 -0.266 -0.204) 1.820 2.130 ( -0.005 -0.360 1.356) 1.403 2.141 ( 0.320 0.187 1.778) 1.816 2.169 ( -0.501 -1.174 -1.294) 1.817 2.215 ( 0.308 0.792 -0.679) 1.088 2.251 ( -0.193 -0.271 1.635) 1.668 2.280 ( -0.424 0.147 0.157) 0.475 2.315 ( 1.549 1.173 1.646) 2.546 2.358 ( 0.460 0.710 1.060) 1.356 2.430 ( 1.471 -0.002 -1.795) 2.321 2.467 ( 0.068 -0.872 -3.265) 3.380 3.063 ( 2.201 0.860 0.775) 2.487 3.084 ( 2.374 0.692 -1.128) 2.718 3.127 ( 0.669 -0.647 0.378) 1.004 3.135 ( 0.327 -1.262 -0.176) 1.315 3.238 ( 0.935 1.971 -0.132) 2.185 3.248 ( 1.039 2.030 -0.776) 2.409 3.304 ( -0.275 0.221 0.777) 0.853 3.311 ( -0.266 0.082 0.346) 0.444 3.448 ( 0.415 0.445 0.110) 0.618 3.462 ( -0.109 1.044 -0.544) 1.183 3.501 ( 0.141 -1.031 0.949) 1.409 3.531 ( -0.507 -1.439 -0.998) 1.823 3.562 ( 0.169 0.115 0.048) 0.209 3.584 ( -0.901 1.028 -1.204) 1.822 3.658 ( 0.072 -2.076 0.935) 2.278 3.671 ( -0.675 -1.005 -0.372) 1.267 3.728 ( -1.656 1.238 1.135) 2.359 3.742 ( -1.496 0.239 0.586) 1.624 3.776 ( -1.055 -0.134 0.552) 1.198 3.794 ( -2.121 0.060 -0.416) 2.163 3.826 ( -1.551 -1.155 0.270) 1.952 3.839 ( -1.397 -0.981 -0.136) 1.712 3.901 ( -4.057 -2.570 2.296) 5.323 3.946 ( -3.672 -3.251 -1.459) 5.116 4.016 ( 0.200 0.091 0.825) 0.854 4.039 ( -0.155 0.206 -0.215) 0.335 4.064 ( -1.295 -1.735 0.026) 2.165 4.101 ( -1.135 -2.134 -1.926) 3.091 4.196 ( 1.618 0.947 0.468) 1.932 4.203 ( 2.069 0.778 -0.115) 2.214 4.265 ( -0.097 0.218 0.877) 0.909 4.279 ( 0.205 -0.142 -0.310) 0.398 4.362 ( 2.880 0.240 0.700) 2.974 4.382 ( 2.951 -0.036 -0.606) 3.012 4.439 ( 0.428 -0.424 1.648) 1.755 4.454 ( -0.177 -0.651 0.854) 1.088 4.530 ( 1.239 0.583 2.103) 2.509 4.581 ( -0.233 0.675 -1.726) 1.868 4.640 ( 0.129 -2.899 -0.183) 2.908 4.658 ( -0.624 -1.598 -1.307) 2.156 4.798 ( 1.698 2.344 0.769) 2.995 4.810 ( 1.747 2.670 0.171) 3.195 4.860 ( 1.175 2.073 0.239) 2.395 4.904 ( -0.298 1.210 -3.069) 3.313 5.267 ( -1.656 -1.066 1.886) 2.727 5.289 ( -2.560 -1.956 1.003) 3.375 5.304 ( -2.310 -1.814 -0.959) 3.090 5.318 ( -2.603 -2.454 -0.997) 3.714 5.449 ( 0.082 1.162 0.966) 1.514 5.471 ( -0.421 0.842 -0.741) 1.198 5.493 ( -0.680 -0.356 0.661) 1.012 5.519 ( -1.638 -0.803 -1.240) 2.206 5.655 ( 1.081 -0.532 0.342) 1.253 5.664 ( 1.018 -0.056 -0.268) 1.054 5.693 ( 0.629 -0.970 1.256) 1.707 5.717 ( 0.080 -1.360 -0.772) 1.566 5.770 ( 1.177 0.708 2.535) 2.883 5.794 ( 0.072 -0.359 2.984) 3.006 5.847 ( 1.223 1.236 -3.355) 3.779 5.872 ( 0.079 0.112 -2.974) 2.977 ======================= Grid point 66 (28/32) ======================= q-point: (-0.50 0.33 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.102 6.250 2.003) 6.891 0.765 ( 2.102 6.250 2.003) 6.891 0.839 ( -3.048 3.713 -1.322) 4.982 0.839 ( 3.048 3.713 -1.322) 4.982 0.895 ( -2.260 8.065 -1.663) 8.539 0.895 ( 2.260 8.065 -1.663) 8.539 0.977 ( -2.998 0.837 -3.466) 4.659 0.977 ( 2.998 0.837 -3.466) 4.659 1.080 ( -1.471 0.632 3.443) 3.797 1.080 ( 1.471 0.632 3.443) 3.797 1.121 ( -1.829 0.261 0.681) 1.970 1.121 ( 1.829 0.261 0.681) 1.970 1.207 ( -2.168 -0.969 -1.105) 2.619 1.207 ( 2.168 -0.969 -1.105) 2.619 1.238 ( -2.822 1.034 -2.935) 4.201 1.238 ( 2.822 1.034 -2.935) 4.201 1.348 ( -2.163 -1.151 2.870) 3.773 1.348 ( 2.163 -1.151 2.870) 3.773 1.401 ( -1.443 0.525 -0.588) 1.644 1.401 ( 1.443 0.525 -0.588) 1.644 1.447 ( -2.222 -0.628 0.578) 2.381 1.447 ( 2.222 -0.628 0.578) 2.381 1.499 ( -1.924 -0.103 -0.389) 1.966 1.499 ( 1.924 -0.103 -0.389) 1.966 1.606 ( -1.865 1.391 2.089) 3.127 1.606 ( 1.865 1.391 2.089) 3.127 1.671 ( -1.153 -1.980 2.338) 3.273 1.671 ( 1.153 -1.980 2.338) 3.273 1.746 ( -2.433 -1.338 -1.540) 3.175 1.746 ( 2.433 -1.338 -1.540) 3.175 1.817 ( -0.885 -0.956 -3.907) 4.118 1.817 ( 0.885 -0.956 -3.907) 4.118 1.925 ( -1.918 0.778 1.163) 2.374 1.925 ( 1.918 0.778 1.163) 2.374 1.969 ( -2.228 1.903 -0.743) 3.023 1.969 ( 2.228 1.903 -0.743) 3.023 2.093 ( -2.022 1.135 1.541) 2.784 2.093 ( 2.022 1.135 1.541) 2.784 2.120 ( -2.276 -1.888 -0.094) 2.959 2.120 ( 2.276 -1.888 -0.094) 2.959 2.194 ( -2.115 0.889 -0.018) 2.294 2.194 ( 2.115 0.889 -0.018) 2.294 2.259 ( -1.222 0.314 0.463) 1.344 2.259 ( 1.222 0.314 0.463) 1.344 2.352 ( -1.444 0.112 2.593) 2.971 2.352 ( 1.444 0.112 2.593) 2.971 2.454 ( -1.121 -0.438 -3.751) 3.939 2.454 ( 1.121 -0.438 -3.751) 3.939 3.108 ( -1.943 0.933 0.831) 2.310 3.108 ( 1.943 0.933 0.831) 2.310 3.132 ( -1.422 0.747 -1.073) 1.932 3.132 ( 1.422 0.747 -1.073) 1.932 3.270 ( -1.874 2.397 0.655) 3.112 3.270 ( 1.874 2.397 0.655) 3.112 3.283 ( -1.751 2.157 -0.124) 2.782 3.283 ( 1.751 2.157 -0.124) 2.782 3.475 ( -1.528 -0.690 -0.074) 1.678 3.475 ( 1.528 -0.690 -0.074) 1.678 3.495 ( -2.030 -0.397 -0.750) 2.200 3.495 ( 2.030 -0.397 -0.750) 2.200 3.579 ( -0.653 -0.468 -0.614) 1.011 3.579 ( 0.653 -0.468 -0.614) 1.011 3.651 ( -0.880 -0.872 1.165) 1.700 3.651 ( 0.880 -0.872 1.165) 1.700 3.733 ( -1.440 -1.700 0.979) 2.434 3.733 ( 1.440 -1.700 0.979) 2.434 3.764 ( -0.560 -2.134 -1.230) 2.526 3.764 ( 0.560 -2.134 -1.230) 2.526 3.818 ( -1.547 -0.941 2.402) 3.008 3.818 ( 1.547 -0.941 2.402) 3.008 3.868 ( -2.733 -2.521 -1.629) 4.059 3.868 ( 2.733 -2.521 -1.629) 4.059 4.027 ( -0.972 0.270 1.558) 1.856 4.027 ( 0.972 0.270 1.558) 1.856 4.072 ( -1.565 -0.507 -1.895) 2.509 4.072 ( 1.565 -0.507 -1.895) 2.509 4.226 ( -0.845 0.864 0.577) 1.339 4.226 ( 0.845 0.864 0.577) 1.339 4.262 ( -1.056 -0.492 0.098) 1.169 4.262 ( 1.056 -0.492 0.098) 1.169 4.411 ( -1.168 -0.057 1.456) 1.868 4.411 ( 1.168 -0.057 1.456) 1.868 4.445 ( -0.889 0.001 0.096) 0.894 4.445 ( 0.889 0.001 0.096) 0.894 4.560 ( -1.670 -0.174 0.851) 1.882 4.560 ( 1.670 -0.174 0.851) 1.882 4.645 ( -0.556 -1.890 -1.880) 2.723 4.645 ( 0.556 -1.890 -1.880) 2.723 4.823 ( -0.557 2.483 1.332) 2.872 4.823 ( 0.557 2.483 1.332) 2.872 4.888 ( -1.362 2.500 -2.142) 3.563 4.888 ( 1.362 2.500 -2.142) 3.563 5.255 ( -0.609 -1.587 1.516) 2.277 5.255 ( 0.609 -1.587 1.516) 2.277 5.285 ( -0.450 -2.256 -1.023) 2.518 5.285 ( 0.450 -2.256 -1.023) 2.518 5.457 ( -0.723 0.247 0.496) 0.911 5.457 ( 0.723 0.247 0.496) 0.911 5.494 ( -0.773 -0.177 -0.772) 1.107 5.494 ( 0.773 -0.177 -0.772) 1.107 5.671 ( -0.371 0.086 0.589) 0.701 5.671 ( 0.371 0.086 0.589) 0.701 5.709 ( -0.774 -1.169 0.033) 1.403 5.709 ( 0.774 -1.169 0.033) 1.403 5.789 ( -0.627 0.320 2.763) 2.851 5.789 ( 0.627 0.320 2.763) 2.851 5.867 ( -0.672 0.809 -3.358) 3.519 5.867 ( 0.672 0.809 -3.358) 3.519 ======================= Grid point 70 (29/32) ======================= q-point: ( 0.00 -0.50 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 -2.366 1.294) 2.697 0.587 ( 0.000 2.366 1.294) 2.697 0.654 ( 0.000 -0.895 -1.412) 1.671 0.654 ( 0.000 0.895 -1.412) 1.671 0.806 ( 0.000 -6.090 2.842) 6.721 0.806 ( 0.000 6.090 2.842) 6.721 0.945 ( 0.000 -4.921 -4.930) 6.966 0.945 ( 0.000 4.921 -4.930) 6.966 1.073 ( 0.000 -1.211 2.174) 2.488 1.073 ( 0.000 1.211 2.174) 2.488 1.126 ( 0.000 -2.194 -1.433) 2.620 1.126 ( 0.000 2.194 -1.433) 2.620 1.277 ( 0.000 -2.506 1.674) 3.014 1.277 ( 0.000 2.506 1.674) 3.014 1.297 ( 0.000 -1.938 -1.922) 2.730 1.297 ( 0.000 1.938 -1.922) 2.730 1.334 ( 0.000 -2.144 0.469) 2.194 1.334 ( 0.000 2.144 0.469) 2.194 1.422 ( 0.000 -1.414 -0.124) 1.419 1.422 ( 0.000 1.414 -0.124) 1.419 1.456 ( 0.000 -4.351 -1.550) 4.619 1.456 ( 0.000 4.351 -1.550) 4.619 1.510 ( 0.000 -2.136 -0.463) 2.186 1.510 ( 0.000 2.136 -0.463) 2.186 1.632 ( 0.000 -1.382 1.913) 2.360 1.632 ( 0.000 1.382 1.913) 2.360 1.702 ( 0.000 -1.341 -1.659) 2.133 1.702 ( 0.000 1.341 -1.659) 2.133 1.793 ( 0.000 -3.914 -0.132) 3.916 1.793 ( 0.000 3.914 -0.132) 3.916 1.851 ( 0.000 -1.588 -0.692) 1.733 1.851 ( 0.000 1.588 -0.692) 1.733 1.960 ( 0.000 -3.438 4.246) 5.463 1.960 ( 0.000 3.438 4.246) 5.463 2.003 ( 0.000 -2.158 -0.331) 2.184 2.003 ( 0.000 2.158 -0.331) 2.184 2.030 ( 0.000 -1.998 0.923) 2.201 2.030 ( 0.000 1.998 0.923) 2.201 2.093 ( 0.000 -0.535 -0.552) 0.769 2.093 ( 0.000 0.535 -0.552) 0.769 2.161 ( 0.000 -1.260 -0.848) 1.519 2.161 ( 0.000 1.260 -0.848) 1.519 2.233 ( 0.000 -1.402 3.406) 3.684 2.233 ( 0.000 1.402 3.406) 3.684 2.364 ( 0.000 -1.092 -1.692) 2.013 2.364 ( 0.000 1.092 -1.692) 2.013 2.389 ( 0.000 -2.206 -3.037) 3.753 2.389 ( 0.000 2.206 -3.037) 3.753 3.040 ( 0.000 -1.362 -0.022) 1.362 3.040 ( 0.000 1.362 -0.022) 1.362 3.073 ( 0.000 -1.404 -0.203) 1.419 3.073 ( 0.000 1.404 -0.203) 1.419 3.247 ( 0.000 -0.617 -0.493) 0.790 3.247 ( 0.000 0.617 -0.493) 0.790 3.290 ( 0.000 -0.665 0.023) 0.666 3.290 ( 0.000 0.665 0.023) 0.666 3.438 ( 0.000 -0.456 1.321) 1.397 3.438 ( 0.000 0.456 1.321) 1.397 3.512 ( 0.000 -0.667 -1.472) 1.616 3.512 ( 0.000 0.667 -1.472) 1.616 3.619 ( 0.000 -0.708 0.695) 0.992 3.619 ( 0.000 0.708 0.695) 0.992 3.693 ( 0.000 -0.108 -0.466) 0.479 3.693 ( 0.000 0.108 -0.466) 0.479 3.758 ( 0.000 -0.347 1.249) 1.297 3.758 ( 0.000 0.347 1.249) 1.297 3.864 ( 0.000 -1.198 -0.542) 1.314 3.864 ( 0.000 1.198 -0.542) 1.314 3.906 ( 0.000 -0.659 1.532) 1.668 3.906 ( 0.000 0.659 1.532) 1.668 3.973 ( 0.000 -1.156 3.463) 3.650 3.973 ( 0.000 1.156 3.463) 3.650 4.049 ( 0.000 -1.064 -1.813) 2.102 4.049 ( 0.000 1.064 -1.813) 2.102 4.066 ( 0.000 -0.927 -0.723) 1.175 4.066 ( 0.000 0.927 -0.723) 1.175 4.169 ( 0.000 -0.303 -0.163) 0.344 4.169 ( 0.000 0.303 -0.163) 0.344 4.211 ( 0.000 -0.279 -1.647) 1.670 4.211 ( 0.000 0.279 -1.647) 1.670 4.344 ( 0.000 -0.550 0.696) 0.887 4.344 ( 0.000 0.550 0.696) 0.887 4.397 ( 0.000 -0.986 -0.740) 1.232 4.397 ( 0.000 0.986 -0.740) 1.232 4.556 ( 0.000 -2.009 1.469) 2.488 4.556 ( 0.000 2.009 1.469) 2.488 4.645 ( 0.000 -1.074 -0.316) 1.120 4.645 ( 0.000 1.074 -0.316) 1.120 4.768 ( 0.000 -0.756 -0.293) 0.811 4.768 ( 0.000 0.756 -0.293) 0.811 4.855 ( 0.000 -2.312 -0.080) 2.314 4.855 ( 0.000 2.312 -0.080) 2.314 5.327 ( 0.000 -1.391 0.696) 1.555 5.327 ( 0.000 1.391 0.696) 1.555 5.393 ( 0.000 -0.360 -1.108) 1.165 5.393 ( 0.000 0.360 -1.108) 1.165 5.504 ( 0.000 -2.424 0.726) 2.531 5.504 ( 0.000 2.424 0.726) 2.531 5.511 ( 0.000 -1.923 0.211) 1.935 5.511 ( 0.000 1.923 0.211) 1.935 5.607 ( 0.000 -1.376 -1.069) 1.743 5.607 ( 0.000 1.376 -1.069) 1.743 5.684 ( 0.000 -0.286 0.041) 0.289 5.684 ( 0.000 0.286 0.041) 0.289 5.759 ( 0.000 -1.352 2.604) 2.934 5.759 ( 0.000 1.352 2.604) 2.934 5.840 ( 0.000 -1.498 -2.595) 2.996 5.840 ( 0.000 1.498 -2.595) 2.996 ======================= Grid point 72 (30/32) ======================= q-point: ( 0.17 -0.50 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.827 -1.942 -0.325) 5.213 0.641 ( 4.827 1.942 -0.325) 5.213 0.731 ( 6.902 -0.608 -0.065) 6.929 0.731 ( 6.902 0.608 -0.065) 6.929 0.840 ( 3.167 -5.143 2.433) 6.512 0.840 ( 3.167 5.143 2.433) 6.512 0.965 ( 1.978 -4.997 -3.503) 6.415 0.965 ( 1.978 4.997 -3.503) 6.415 1.075 ( -0.190 -0.998 0.684) 1.224 1.075 ( -0.190 0.998 0.684) 1.224 1.127 ( 0.837 -3.540 -1.531) 3.947 1.127 ( 0.837 3.540 -1.531) 3.947 1.250 ( -2.080 -1.675 1.494) 3.060 1.250 ( -2.080 1.675 1.494) 3.060 1.277 ( -2.004 -2.639 -1.204) 3.526 1.277 ( -2.004 2.639 -1.204) 3.526 1.318 ( -1.375 -2.099 0.893) 2.663 1.318 ( -1.375 2.099 0.893) 2.663 1.404 ( -1.136 -2.598 -0.103) 2.837 1.404 ( -1.136 2.598 -0.103) 2.837 1.473 ( 0.897 -1.831 -0.861) 2.213 1.473 ( 0.897 1.831 -0.861) 2.213 1.518 ( 0.055 -1.961 -0.720) 2.090 1.518 ( 0.055 1.961 -0.720) 2.090 1.625 ( -0.530 -1.227 1.818) 2.256 1.625 ( -0.530 1.227 1.818) 2.256 1.706 ( 0.226 -1.573 -1.074) 1.918 1.706 ( 0.226 1.573 -1.074) 1.918 1.781 ( -0.912 -1.885 -0.076) 2.096 1.781 ( -0.912 1.885 -0.076) 2.096 1.852 ( -0.037 -2.418 -0.062) 2.419 1.852 ( -0.037 2.418 -0.062) 2.419 1.926 ( -2.187 -2.729 2.396) 4.239 1.926 ( -2.187 2.729 2.396) 4.239 1.987 ( -2.360 -1.800 -1.863) 3.504 1.987 ( -2.360 1.800 -1.863) 3.504 2.055 ( 1.498 -2.092 0.613) 2.645 2.055 ( 1.498 2.092 0.613) 2.645 2.076 ( 0.752 -1.846 -0.172) 2.001 2.076 ( 0.752 1.846 -0.172) 2.001 2.195 ( 2.210 -1.150 0.895) 2.647 2.195 ( 2.210 1.150 0.895) 2.647 2.248 ( 0.867 -1.226 1.849) 2.382 2.248 ( 0.867 1.226 1.849) 2.382 2.349 ( -0.728 -1.409 -0.028) 1.586 2.349 ( -0.728 1.409 -0.028) 1.586 2.417 ( 1.794 -1.790 -3.082) 3.990 2.417 ( 1.794 1.790 -3.082) 3.990 3.055 ( 1.667 -1.674 0.013) 2.362 3.055 ( 1.667 1.674 0.013) 2.362 3.074 ( 0.485 -1.089 -0.297) 1.229 3.074 ( 0.485 1.089 -0.297) 1.229 3.256 ( 0.964 -1.035 -0.357) 1.459 3.256 ( 0.964 1.035 -0.357) 1.459 3.285 ( -0.251 -0.881 -0.095) 0.921 3.285 ( -0.251 0.881 -0.095) 0.921 3.449 ( 1.142 -0.508 1.392) 1.871 3.449 ( 1.142 0.508 1.392) 1.871 3.509 ( -0.569 -0.526 -1.363) 1.568 3.509 ( -0.569 0.526 -1.363) 1.568 3.611 ( -0.800 -1.365 1.089) 1.921 3.611 ( -0.800 1.365 1.089) 1.921 3.664 ( -2.024 -1.290 -0.775) 2.522 3.664 ( -2.024 1.290 -0.775) 2.522 3.769 ( 0.461 -0.435 0.806) 1.025 3.769 ( 0.461 0.435 0.806) 1.025 3.846 ( -2.573 -1.587 0.168) 3.027 3.846 ( -2.573 1.587 0.168) 3.027 3.886 ( -2.103 -0.913 1.110) 2.547 3.886 ( -2.103 0.913 1.110) 2.547 3.950 ( -2.674 -1.770 1.049) 3.374 3.950 ( -2.674 1.770 1.049) 3.374 4.030 ( -0.978 -0.948 -0.102) 1.366 4.030 ( -0.978 0.948 -0.102) 1.366 4.060 ( 0.088 -0.987 -1.574) 1.860 4.060 ( 0.088 0.987 -1.574) 1.860 4.180 ( 1.129 -0.194 0.069) 1.147 4.180 ( 1.129 0.194 0.069) 1.147 4.246 ( 2.618 -0.562 -0.225) 2.687 4.246 ( 2.618 0.562 -0.225) 2.687 4.345 ( 0.276 -0.795 -0.096) 0.847 4.345 ( 0.276 0.795 -0.096) 0.847 4.414 ( 1.477 -1.207 -0.173) 1.915 4.414 ( 1.477 1.207 -0.173) 1.915 4.558 ( 0.207 -2.433 1.561) 2.898 4.558 ( 0.207 2.433 1.561) 2.898 4.635 ( -0.742 -1.537 -0.533) 1.789 4.635 ( -0.742 1.537 -0.533) 1.789 4.793 ( 2.107 -0.821 0.105) 2.263 4.793 ( 2.107 0.821 0.105) 2.263 4.869 ( 1.309 -2.287 -0.736) 2.736 4.869 ( 1.309 2.287 -0.736) 2.736 5.307 ( -1.961 -1.220 1.061) 2.542 5.307 ( -1.961 1.220 1.061) 2.542 5.352 ( -3.382 -0.335 -1.146) 3.587 5.352 ( -3.382 0.335 -1.146) 3.587 5.492 ( -0.984 -1.196 0.861) 1.772 5.492 ( -0.984 1.196 0.861) 1.772 5.512 ( -0.310 -1.609 -0.364) 1.679 5.512 ( -0.310 1.609 -0.364) 1.679 5.622 ( 1.479 -0.813 -0.705) 1.829 5.622 ( 1.479 0.813 -0.705) 1.829 5.688 ( 0.361 -0.621 -0.025) 0.719 5.688 ( 0.361 0.621 -0.025) 0.719 5.768 ( 0.790 -1.158 2.897) 3.219 5.768 ( 0.790 1.158 2.897) 3.219 5.849 ( 0.818 -1.245 -2.857) 3.222 5.849 ( 0.818 1.245 -2.857) 3.222 ======================= Grid point 74 (31/32) ======================= q-point: ( 0.33 -0.50 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 6.214 -1.906 0.289) 6.507 0.756 ( 6.214 1.906 0.289) 6.507 0.856 ( 4.652 -3.417 0.024) 5.772 0.856 ( 4.652 3.417 0.024) 5.772 0.909 ( 3.255 -2.470 0.741) 4.153 0.909 ( 3.255 2.470 0.741) 4.153 1.001 ( 0.427 -3.014 -2.959) 4.245 1.001 ( 0.427 3.014 -2.959) 4.245 1.085 ( 1.675 -1.040 0.812) 2.132 1.085 ( 1.675 1.040 0.812) 2.132 1.144 ( -0.095 -1.998 -2.028) 2.848 1.144 ( -0.095 1.998 -2.028) 2.848 1.198 ( -2.727 -0.473 1.278) 3.049 1.198 ( -2.727 0.473 1.278) 3.049 1.247 ( -0.359 -1.334 0.024) 1.382 1.247 ( -0.359 1.334 0.024) 1.382 1.311 ( 1.281 -1.353 0.857) 2.051 1.311 ( 1.281 1.353 0.857) 2.051 1.383 ( -0.559 -1.410 -0.436) 1.578 1.383 ( -0.559 1.410 -0.436) 1.578 1.475 ( -1.083 -1.277 0.679) 1.807 1.475 ( -1.083 1.277 0.679) 1.807 1.514 ( -0.258 -1.651 -1.027) 1.961 1.514 ( -0.258 1.651 -1.027) 1.961 1.605 ( -0.765 -1.562 2.429) 2.988 1.605 ( -0.765 1.562 2.429) 2.988 1.700 ( -1.894 -1.147 0.629) 2.301 1.700 ( -1.894 1.147 0.629) 2.301 1.746 ( -1.879 -2.238 0.788) 3.026 1.746 ( -1.879 2.238 0.788) 3.026 1.840 ( -2.180 -0.360 -4.524) 5.035 1.840 ( -2.180 0.360 -4.524) 5.035 1.909 ( 1.331 -1.753 1.301) 2.557 1.909 ( 1.331 1.753 1.301) 2.557 1.974 ( 2.094 -1.752 -1.951) 3.356 1.974 ( 2.094 1.752 -1.951) 3.356 2.071 ( 0.240 -2.255 0.785) 2.400 2.071 ( 0.240 2.255 0.785) 2.400 2.109 ( 1.111 -1.231 -0.138) 1.664 2.109 ( 1.111 1.231 -0.138) 1.664 2.212 ( -0.048 -2.188 2.998) 3.712 2.212 ( -0.048 2.188 2.998) 3.712 2.261 ( 0.210 -1.913 -0.665) 2.036 2.261 ( 0.210 1.913 -0.665) 2.036 2.345 ( 0.204 -1.760 2.545) 3.101 2.345 ( 0.204 1.760 2.545) 3.101 2.442 ( 0.657 -1.304 -3.736) 4.012 2.442 ( 0.657 1.304 -3.736) 4.012 3.094 ( 1.889 -1.995 0.347) 2.769 3.094 ( 1.889 1.995 0.347) 2.769 3.108 ( 2.736 -1.398 -0.632) 3.137 3.108 ( 2.736 1.398 -0.632) 3.137 3.280 ( 1.305 -1.738 0.273) 2.190 3.280 ( 1.305 1.738 0.273) 2.190 3.293 ( 1.117 -1.623 -0.232) 1.984 3.293 ( 1.117 1.623 -0.232) 1.984 3.466 ( -0.094 -1.256 0.663) 1.423 3.466 ( -0.094 1.256 0.663) 1.423 3.496 ( -0.044 -1.477 -1.034) 1.803 3.496 ( -0.044 1.477 -1.034) 1.803 3.595 ( -0.587 -2.948 1.372) 3.304 3.595 ( -0.587 2.948 1.372) 3.304 3.632 ( -1.368 -2.443 -1.048) 2.990 3.632 ( -1.368 2.443 -1.048) 2.990 3.757 ( -2.772 -1.605 1.047) 3.370 3.757 ( -2.772 1.605 1.047) 3.370 3.775 ( -2.785 -1.879 -0.230) 3.367 3.775 ( -2.785 1.879 -0.230) 3.367 3.832 ( -2.489 -0.717 0.615) 2.662 3.832 ( -2.489 0.717 0.615) 2.662 3.881 ( -3.518 -2.124 -0.089) 4.110 3.881 ( -3.518 2.124 -0.089) 4.110 4.028 ( 0.181 -1.042 1.121) 1.541 4.028 ( 0.181 1.042 1.121) 1.541 4.065 ( 0.202 -1.441 -2.005) 2.478 4.065 ( 0.202 1.441 -2.005) 2.478 4.210 ( 1.783 -0.268 0.399) 1.847 4.210 ( 1.783 0.268 0.399) 1.847 4.272 ( -0.280 -0.502 0.054) 0.578 4.272 ( -0.280 0.502 0.054) 0.578 4.376 ( 2.762 -0.807 0.019) 2.878 4.376 ( 2.762 0.807 0.019) 2.878 4.438 ( 0.697 -0.635 0.668) 1.156 4.438 ( 0.697 0.635 0.668) 1.156 4.561 ( -0.077 -2.429 1.921) 3.098 4.561 ( -0.077 2.429 1.921) 3.098 4.625 ( -0.187 -1.425 -1.960) 2.431 4.625 ( -0.187 1.425 -1.960) 2.431 4.833 ( 1.693 -0.724 1.429) 2.331 4.833 ( 1.693 0.724 1.429) 2.331 4.898 ( 1.297 -1.651 -2.209) 3.048 4.898 ( 1.297 1.651 -2.209) 3.048 5.262 ( -2.185 -0.655 1.329) 2.640 5.262 ( -2.185 0.655 1.329) 2.640 5.288 ( -2.660 -0.395 -0.888) 2.832 5.288 ( -2.660 0.395 -0.888) 2.832 5.472 ( -0.913 -1.007 0.900) 1.630 5.472 ( -0.913 1.007 0.900) 1.630 5.499 ( -0.762 -1.120 -1.159) 1.783 5.499 ( -0.762 1.120 -1.159) 1.783 5.656 ( 1.750 -0.563 0.108) 1.842 5.656 ( 1.750 0.563 0.108) 1.842 5.693 ( 0.018 -0.898 0.056) 0.900 5.693 ( 0.018 0.898 0.056) 0.900 5.785 ( 0.792 -0.653 3.128) 3.292 5.785 ( 0.792 0.653 3.128) 3.292 5.866 ( 0.816 -0.695 -3.294) 3.464 5.866 ( 0.816 0.695 -3.294) 3.464 ======================= Grid point 76 (32/32) ======================= q-point: (-0.50 -0.50 0.33) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 0.000 2.894) 2.894 0.832 ( 0.000 0.000 2.894) 2.894 0.906 ( 0.000 0.000 -2.763) 2.763 0.906 ( 0.000 0.000 -2.763) 2.763 0.946 ( -0.000 0.000 1.349) 1.349 0.946 ( 0.000 0.000 1.349) 1.349 0.991 ( 0.000 0.000 -2.870) 2.870 0.991 ( 0.000 0.000 -2.870) 2.870 1.092 ( 0.000 0.000 0.554) 0.554 1.092 ( 0.000 0.000 0.554) 0.554 1.125 ( 0.000 0.000 -2.148) 2.148 1.125 ( 0.000 0.000 -2.148) 2.148 1.197 ( 0.000 0.000 1.009) 1.009 1.197 ( 0.000 0.000 1.009) 1.009 1.246 ( 0.000 -0.000 -3.085) 3.085 1.246 ( 0.000 0.000 -3.085) 3.085 1.326 ( 0.000 0.000 5.010) 5.010 1.326 ( 0.000 0.000 5.010) 5.010 1.403 ( 0.000 0.000 -1.991) 1.991 1.403 ( 0.000 0.000 -1.991) 1.991 1.445 ( 0.000 -0.000 2.682) 2.682 1.445 ( 0.000 0.000 2.682) 2.682 1.503 ( 0.000 0.000 -1.593) 1.593 1.503 ( 0.000 0.000 -1.593) 1.593 1.619 ( 0.000 0.000 4.896) 4.896 1.619 ( 0.000 0.000 4.896) 4.896 1.646 ( -0.000 0.000 0.715) 0.715 1.646 ( -0.000 0.000 0.715) 0.715 1.739 ( 0.000 0.000 -2.075) 2.075 1.739 ( 0.000 0.000 -2.075) 2.075 1.801 ( 0.000 0.000 -5.546) 5.546 1.801 ( 0.000 0.000 -5.546) 5.546 1.937 ( 0.000 0.000 1.897) 1.897 1.937 ( 0.000 0.000 1.897) 1.897 2.011 ( 0.000 -0.000 -3.788) 3.788 2.011 ( 0.000 0.000 -3.788) 3.788 2.074 ( 0.000 0.000 2.735) 2.735 2.074 ( 0.000 0.000 2.735) 2.735 2.110 ( 0.000 0.000 -0.341) 0.341 2.110 ( 0.000 0.000 -0.341) 0.341 2.211 ( 0.000 0.000 3.411) 3.411 2.211 ( 0.000 0.000 3.411) 3.411 2.261 ( 0.000 0.000 -1.284) 1.284 2.261 ( 0.000 0.000 -1.284) 1.284 2.347 ( 0.000 0.000 3.511) 3.511 2.347 ( 0.000 0.000 3.511) 3.511 2.447 ( 0.000 0.000 -4.485) 4.485 2.447 ( 0.000 0.000 -4.485) 4.485 3.117 ( 0.000 0.000 0.789) 0.789 3.117 ( 0.000 0.000 0.789) 0.789 3.141 ( 0.000 0.000 -1.195) 1.195 3.141 ( 0.000 0.000 -1.195) 1.195 3.301 ( 0.000 0.000 0.754) 0.754 3.301 ( 0.000 0.000 0.754) 0.754 3.306 ( 0.000 0.000 0.366) 0.366 3.306 ( 0.000 0.000 0.366) 0.366 3.477 ( 0.000 0.000 -0.567) 0.567 3.477 ( 0.000 0.000 -0.567) 0.567 3.481 ( 0.000 -0.000 -0.939) 0.939 3.481 ( 0.000 0.000 -0.939) 0.939 3.598 ( 0.000 0.000 0.485) 0.485 3.598 ( 0.000 0.000 0.485) 0.485 3.607 ( 0.000 -0.000 -0.229) 0.229 3.607 ( 0.000 -0.000 -0.229) 0.229 3.726 ( -0.000 0.000 0.872) 0.872 3.726 ( 0.000 0.000 0.872) 0.872 3.733 ( -0.000 -0.000 0.212) 0.212 3.733 ( 0.000 0.000 0.212) 0.212 3.816 ( 0.000 0.000 1.131) 1.131 3.816 ( 0.000 0.000 1.131) 1.131 3.838 ( 0.000 0.000 -0.654) 0.654 3.838 ( 0.000 0.000 -0.654) 0.654 4.030 ( 0.000 0.000 1.188) 1.188 4.030 ( 0.000 0.000 1.188) 1.188 4.066 ( 0.000 0.000 -2.053) 2.053 4.066 ( 0.000 0.000 -2.053) 2.053 4.237 ( 0.000 0.000 1.169) 1.169 4.237 ( 0.000 0.000 1.169) 1.169 4.258 ( 0.000 0.000 -0.628) 0.628 4.258 ( 0.000 0.000 -0.628) 0.628 4.411 ( 0.000 0.000 1.757) 1.757 4.411 ( 0.000 0.000 1.757) 1.757 4.444 ( 0.000 0.000 -1.090) 1.090 4.444 ( 0.000 0.000 -1.090) 1.090 4.557 ( 0.000 0.000 2.672) 2.672 4.557 ( 0.000 0.000 2.672) 2.672 4.625 ( 0.000 0.000 -2.898) 2.898 4.625 ( 0.000 0.000 -2.898) 2.898 4.851 ( 0.000 0.000 2.171) 2.171 4.851 ( 0.000 0.000 2.171) 2.171 4.911 ( 0.000 0.000 -2.951) 2.951 4.911 ( 0.000 0.000 -2.951) 2.951 5.238 ( 0.000 0.000 1.275) 1.275 5.238 ( 0.000 0.000 1.275) 1.275 5.260 ( 0.000 0.000 -0.631) 0.631 5.260 ( 0.000 0.000 -0.631) 0.631 5.462 ( 0.000 0.000 0.996) 0.996 5.462 ( 0.000 0.000 0.996) 0.996 5.491 ( 0.000 0.000 -1.469) 1.469 5.491 ( 0.000 0.000 -1.469) 1.469 5.680 ( 0.000 -0.000 0.786) 0.786 5.680 ( 0.000 0.000 0.786) 0.786 5.689 ( 0.000 -0.000 -0.189) 0.189 5.689 ( 0.000 0.000 -0.189) 0.189 5.793 ( 0.000 0.000 3.126) 3.126 5.793 ( 0.000 0.000 3.126) 3.126 5.875 ( 0.000 0.000 -3.467) 3.467 5.875 ( 0.000 0.000 -3.467) 3.467 =================== 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 3/11664 10.0 6.825 6.565 3.018 0.000 0.000 0.000 3/11664 20.0 1.798 1.699 0.844 0.000 0.000 0.000 3/11664 30.0 0.966 0.914 0.478 0.000 0.000 0.000 3/11664 40.0 0.653 0.621 0.334 0.000 0.000 0.000 3/11664 50.0 0.492 0.470 0.257 0.000 0.000 0.000 3/11664 60.0 0.395 0.379 0.210 0.000 0.000 0.000 3/11664 70.0 0.331 0.319 0.178 0.000 0.000 0.000 3/11664 80.0 0.285 0.275 0.155 0.000 0.000 0.000 3/11664 90.0 0.251 0.243 0.138 0.000 0.000 0.000 3/11664 100.0 0.224 0.217 0.124 0.000 0.000 0.000 3/11664 110.0 0.203 0.196 0.112 0.000 0.000 0.000 3/11664 120.0 0.185 0.180 0.103 0.000 0.000 0.000 3/11664 130.0 0.171 0.165 0.095 0.000 0.000 0.000 3/11664 140.0 0.158 0.153 0.089 0.000 0.000 0.000 3/11664 150.0 0.147 0.143 0.083 0.000 0.000 0.000 3/11664 160.0 0.138 0.134 0.078 0.000 0.000 0.000 3/11664 170.0 0.130 0.126 0.073 0.000 0.000 0.000 3/11664 180.0 0.122 0.119 0.069 0.000 0.000 0.000 3/11664 190.0 0.116 0.113 0.066 0.000 0.000 0.000 3/11664 200.0 0.110 0.107 0.062 0.000 0.000 0.000 3/11664 210.0 0.105 0.102 0.059 0.000 0.000 0.000 3/11664 220.0 0.100 0.097 0.057 0.000 0.000 0.000 3/11664 230.0 0.096 0.093 0.054 0.000 0.000 0.000 3/11664 240.0 0.092 0.089 0.052 0.000 0.000 0.000 3/11664 250.0 0.088 0.085 0.050 0.000 0.000 0.000 3/11664 260.0 0.085 0.082 0.048 0.000 0.000 0.000 3/11664 270.0 0.081 0.079 0.046 0.000 0.000 0.000 3/11664 280.0 0.078 0.076 0.045 0.000 0.000 0.000 3/11664 290.0 0.076 0.074 0.043 0.000 0.000 0.000 3/11664 300.0 0.073 0.071 0.042 0.000 0.000 0.000 3/11664 310.0 0.071 0.069 0.040 0.000 0.000 0.000 3/11664 320.0 0.069 0.067 0.039 0.000 0.000 0.000 3/11664 330.0 0.067 0.065 0.038 0.000 0.000 0.000 3/11664 340.0 0.065 0.063 0.037 0.000 0.000 0.000 3/11664 350.0 0.063 0.061 0.036 0.000 0.000 0.000 3/11664 360.0 0.061 0.059 0.035 0.000 0.000 0.000 3/11664 370.0 0.059 0.058 0.034 0.000 0.000 0.000 3/11664 380.0 0.058 0.056 0.033 0.000 0.000 0.000 3/11664 390.0 0.056 0.055 0.032 0.000 0.000 0.000 3/11664 400.0 0.055 0.053 0.031 0.000 0.000 0.000 3/11664 410.0 0.054 0.052 0.031 0.000 0.000 0.000 3/11664 420.0 0.052 0.051 0.030 0.000 0.000 0.000 3/11664 430.0 0.051 0.050 0.029 0.000 0.000 0.000 3/11664 440.0 0.050 0.049 0.029 0.000 0.000 0.000 3/11664 450.0 0.049 0.048 0.028 0.000 0.000 0.000 3/11664 460.0 0.048 0.046 0.027 0.000 0.000 0.000 3/11664 470.0 0.047 0.045 0.027 0.000 0.000 0.000 3/11664 480.0 0.046 0.045 0.026 0.000 0.000 0.000 3/11664 490.0 0.045 0.044 0.026 0.000 0.000 0.000 3/11664 500.0 0.044 0.043 0.025 0.000 0.000 0.000 3/11664 510.0 0.043 0.042 0.025 0.000 0.000 0.000 3/11664 520.0 0.042 0.041 0.024 0.000 0.000 0.000 3/11664 530.0 0.041 0.040 0.024 0.000 0.000 0.000 3/11664 540.0 0.041 0.040 0.023 0.000 0.000 0.000 3/11664 550.0 0.040 0.039 0.023 0.000 0.000 0.000 3/11664 560.0 0.039 0.038 0.022 0.000 0.000 0.000 3/11664 570.0 0.039 0.038 0.022 0.000 0.000 0.000 3/11664 580.0 0.038 0.037 0.022 0.000 0.000 0.000 3/11664 590.0 0.037 0.036 0.021 0.000 0.000 0.000 3/11664 600.0 0.037 0.036 0.021 0.000 0.000 0.000 3/11664 610.0 0.036 0.035 0.021 0.000 0.000 0.000 3/11664 620.0 0.035 0.034 0.020 0.000 0.000 0.000 3/11664 630.0 0.035 0.034 0.020 0.000 0.000 0.000 3/11664 640.0 0.034 0.033 0.020 0.000 0.000 0.000 3/11664 650.0 0.034 0.033 0.019 0.000 0.000 0.000 3/11664 660.0 0.033 0.032 0.019 0.000 0.000 0.000 3/11664 670.0 0.033 0.032 0.019 0.000 0.000 0.000 3/11664 680.0 0.032 0.031 0.019 0.000 0.000 0.000 3/11664 690.0 0.032 0.031 0.018 0.000 0.000 0.000 3/11664 700.0 0.031 0.031 0.018 0.000 0.000 0.000 3/11664 710.0 0.031 0.030 0.018 0.000 0.000 0.000 3/11664 720.0 0.031 0.030 0.018 0.000 0.000 0.000 3/11664 730.0 0.030 0.029 0.017 0.000 0.000 0.000 3/11664 740.0 0.030 0.029 0.017 0.000 0.000 0.000 3/11664 750.0 0.029 0.029 0.017 0.000 0.000 0.000 3/11664 760.0 0.029 0.028 0.017 0.000 0.000 0.000 3/11664 770.0 0.029 0.028 0.016 0.000 0.000 0.000 3/11664 780.0 0.028 0.027 0.016 0.000 0.000 0.000 3/11664 790.0 0.028 0.027 0.016 0.000 0.000 0.000 3/11664 800.0 0.027 0.027 0.016 0.000 0.000 0.000 3/11664 810.0 0.027 0.026 0.016 0.000 0.000 0.000 3/11664 820.0 0.027 0.026 0.015 0.000 0.000 0.000 3/11664 830.0 0.026 0.026 0.015 0.000 0.000 0.000 3/11664 840.0 0.026 0.025 0.015 0.000 0.000 0.000 3/11664 850.0 0.026 0.025 0.015 0.000 0.000 0.000 3/11664 860.0 0.026 0.025 0.015 0.000 0.000 0.000 3/11664 870.0 0.025 0.025 0.015 0.000 0.000 0.000 3/11664 880.0 0.025 0.024 0.014 0.000 0.000 0.000 3/11664 890.0 0.025 0.024 0.014 0.000 0.000 0.000 3/11664 900.0 0.024 0.024 0.014 0.000 0.000 0.000 3/11664 910.0 0.024 0.024 0.014 0.000 0.000 0.000 3/11664 920.0 0.024 0.023 0.014 0.000 0.000 0.000 3/11664 930.0 0.024 0.023 0.014 0.000 0.000 0.000 3/11664 940.0 0.023 0.023 0.013 0.000 0.000 0.000 3/11664 950.0 0.023 0.023 0.013 0.000 0.000 0.000 3/11664 960.0 0.023 0.022 0.013 0.000 0.000 0.000 3/11664 970.0 0.023 0.022 0.013 0.000 0.000 0.000 3/11664 980.0 0.022 0.022 0.013 0.000 0.000 0.000 3/11664 990.0 0.022 0.022 0.013 0.000 0.000 0.000 3/11664 1000.0 0.022 0.021 0.013 0.000 0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:53:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|