----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:53:04]------------------------- 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_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.736436877175922 0.000000000000000 0.000000000000000 b 0.000000000000000 6.425581159999998 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): *1 Rb 0.46207745387148 0.34520592470450 0.33054677770277 85.468 *2 Rb 0.18072669808720 0.87748815124283 0.60532550604848 85.468 *3 Rb 0.95630771380311 0.61324407874781 0.31053044911338 85.468 4 Rb 0.95630771380311 0.88675592125219 0.81053044911338 85.468 5 Rb 0.46207745387148 0.15479407529550 0.83054677770277 85.468 6 Rb 0.04369228619689 0.38675592125219 0.68946955088662 85.468 7 Rb 0.81927330191280 0.12251184875717 0.39467449395152 85.468 8 Rb 0.53792254612852 0.84520592470450 0.16945322229723 85.468 9 Rb 0.81927330191280 0.37748815124283 0.89467449395152 85.468 10 Rb 0.18072669808720 0.62251184875717 0.10532550604848 85.468 11 Rb 0.53792254612852 0.65479407529550 0.66945322229723 85.468 12 Rb 0.04369228619689 0.11324407874781 0.18946955088662 85.468 *13 Na 0.62695077167165 0.38696253018502 0.10828281303631 22.990 14 Na 0.37304922832835 0.61303746981498 0.89171718696369 22.990 15 Na 0.62695077167165 0.11303746981498 0.60828281303631 22.990 16 Na 0.37304922832835 0.88696253018502 0.39171718696369 22.990 *17 Ti 0.74132633017293 0.63580191916764 0.48545488756682 47.867 18 Ti 0.25867366982707 0.36419808083236 0.51454511243318 47.867 19 Ti 0.25867366982707 0.13580191916764 0.01454511243318 47.867 20 Ti 0.74132633017293 0.86419808083236 0.98545488756682 47.867 *21 O 0.29267904556820 0.02046340171782 0.17821017501214 15.999 22 O 0.70732095443180 0.52046340171782 0.32178982498786 15.999 *23 O 0.91043247115841 0.75074017217534 0.04486463397780 15.999 *24 O 0.61306367580190 0.84029089729750 0.46158921361506 15.999 25 O 0.08956752884159 0.24925982782466 0.95513536602220 15.999 *26 O 0.26605386468301 0.57226209077164 0.40059898521959 15.999 27 O 0.38693632419810 0.34029089729750 0.03841078638494 15.999 28 O 0.70732095443180 0.97953659828218 0.82178982498786 15.999 29 O 0.08956752884159 0.25074017217534 0.45513536602220 15.999 30 O 0.26605386468301 0.92773790922836 0.90059898521959 15.999 31 O 0.61306367580190 0.65970910270250 0.96158921361506 15.999 32 O 0.38693632419810 0.15970910270250 0.53841078638494 15.999 33 O 0.73394613531699 0.42773790922835 0.59940101478041 15.999 34 O 0.91043247115841 0.74925982782466 0.54486463397780 15.999 35 O 0.29267904556820 0.47953659828218 0.67821017501214 15.999 36 O 0.73394613531699 0.07226209077164 0.09940101478041 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.736436877175922 0.000000000000000 0.000000000000000 b 0.000000000000000 6.425581159999998 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): *1 Rb 0.46207745387148 0.34520592470450 0.33054677770277 85.468 > 1 *2 Rb 0.18072669808720 0.87748815124283 0.60532550604848 85.468 > 2 *3 Rb 0.95630771380311 0.61324407874781 0.31053044911338 85.468 > 3 4 Rb 0.95630771380311 0.88675592125219 0.81053044911338 85.468 > 4 5 Rb 0.46207745387148 0.15479407529550 0.83054677770277 85.468 > 5 6 Rb 0.04369228619689 0.38675592125219 0.68946955088662 85.468 > 6 7 Rb 0.81927330191280 0.12251184875717 0.39467449395152 85.468 > 7 8 Rb 0.53792254612852 0.84520592470450 0.16945322229723 85.468 > 8 9 Rb 0.81927330191280 0.37748815124283 0.89467449395152 85.468 > 9 10 Rb 0.18072669808720 0.62251184875717 0.10532550604848 85.468 > 10 11 Rb 0.53792254612852 0.65479407529550 0.66945322229723 85.468 > 11 12 Rb 0.04369228619689 0.11324407874781 0.18946955088662 85.468 > 12 *13 Na 0.62695077167165 0.38696253018502 0.10828281303631 22.990 > 13 14 Na 0.37304922832835 0.61303746981498 0.89171718696369 22.990 > 14 15 Na 0.62695077167165 0.11303746981498 0.60828281303631 22.990 > 15 16 Na 0.37304922832835 0.88696253018502 0.39171718696369 22.990 > 16 *17 Ti 0.74132633017293 0.63580191916764 0.48545488756682 47.867 > 17 18 Ti 0.25867366982707 0.36419808083236 0.51454511243318 47.867 > 18 19 Ti 0.25867366982707 0.13580191916764 0.01454511243318 47.867 > 19 20 Ti 0.74132633017293 0.86419808083236 0.98545488756682 47.867 > 20 *21 O 0.29267904556820 0.02046340171782 0.17821017501214 15.999 > 21 22 O 0.70732095443180 0.52046340171782 0.32178982498786 15.999 > 22 *23 O 0.91043247115841 0.75074017217534 0.04486463397780 15.999 > 23 *24 O 0.61306367580190 0.84029089729750 0.46158921361506 15.999 > 24 25 O 0.08956752884159 0.24925982782466 0.95513536602220 15.999 > 25 *26 O 0.26605386468301 0.57226209077164 0.40059898521959 15.999 > 26 27 O 0.38693632419810 0.34029089729750 0.03841078638494 15.999 > 27 28 O 0.70732095443180 0.97953659828218 0.82178982498786 15.999 > 28 29 O 0.08956752884159 0.25074017217534 0.45513536602220 15.999 > 29 30 O 0.26605386468301 0.92773790922836 0.90059898521959 15.999 > 30 31 O 0.61306367580190 0.65970910270250 0.96158921361506 15.999 > 31 32 O 0.38693632419810 0.15970910270250 0.53841078638494 15.999 > 32 33 O 0.73394613531699 0.42773790922835 0.59940101478041 15.999 > 33 34 O 0.91043247115841 0.74925982782466 0.54486463397780 15.999 > 34 35 O 0.29267904556820 0.47953659828218 0.67821017501214 15.999 > 35 36 O 0.73394613531699 0.07226209077164 0.09940101478041 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.472873754351845 0.000000000000000 0.000000000000000 b 0.000000000000000 12.851162319999997 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): *1 Rb 0.23103872693574 0.17260296235225 0.33054677770277 85.468 > 1 2 Rb 0.73103872693574 0.17260296235225 0.33054677770277 85.468 > 1 3 Rb 0.23103872693574 0.67260296235225 0.33054677770277 85.468 > 1 4 Rb 0.73103872693574 0.67260296235225 0.33054677770277 85.468 > 1 *5 Rb 0.09036334904360 0.43874407562142 0.60532550604848 85.468 > 2 6 Rb 0.59036334904360 0.43874407562142 0.60532550604848 85.468 > 2 7 Rb 0.09036334904360 0.93874407562142 0.60532550604848 85.468 > 2 8 Rb 0.59036334904360 0.93874407562142 0.60532550604848 85.468 > 2 *9 Rb 0.47815385690155 0.30662203937390 0.31053044911338 85.468 > 3 10 Rb 0.97815385690155 0.30662203937390 0.31053044911338 85.468 > 3 11 Rb 0.47815385690155 0.80662203937390 0.31053044911338 85.468 > 3 12 Rb 0.97815385690155 0.80662203937390 0.31053044911338 85.468 > 3 13 Rb 0.47815385690155 0.44337796062610 0.81053044911338 85.468 > 4 14 Rb 0.97815385690155 0.44337796062610 0.81053044911338 85.468 > 4 15 Rb 0.47815385690155 0.94337796062610 0.81053044911338 85.468 > 4 16 Rb 0.97815385690155 0.94337796062610 0.81053044911338 85.468 > 4 17 Rb 0.23103872693574 0.07739703764775 0.83054677770277 85.468 > 5 18 Rb 0.73103872693574 0.07739703764775 0.83054677770277 85.468 > 5 19 Rb 0.23103872693574 0.57739703764775 0.83054677770277 85.468 > 5 20 Rb 0.73103872693574 0.57739703764775 0.83054677770277 85.468 > 5 21 Rb 0.02184614309845 0.19337796062610 0.68946955088662 85.468 > 6 22 Rb 0.52184614309845 0.19337796062610 0.68946955088662 85.468 > 6 23 Rb 0.02184614309845 0.69337796062610 0.68946955088662 85.468 > 6 24 Rb 0.52184614309845 0.69337796062610 0.68946955088662 85.468 > 6 25 Rb 0.40963665095640 0.06125592437858 0.39467449395152 85.468 > 7 26 Rb 0.90963665095640 0.06125592437858 0.39467449395152 85.468 > 7 27 Rb 0.40963665095640 0.56125592437858 0.39467449395152 85.468 > 7 28 Rb 0.90963665095640 0.56125592437858 0.39467449395152 85.468 > 7 29 Rb 0.26896127306426 0.42260296235225 0.16945322229723 85.468 > 8 30 Rb 0.76896127306426 0.42260296235225 0.16945322229723 85.468 > 8 31 Rb 0.26896127306426 0.92260296235225 0.16945322229723 85.468 > 8 32 Rb 0.76896127306426 0.92260296235225 0.16945322229723 85.468 > 8 33 Rb 0.40963665095640 0.18874407562142 0.89467449395152 85.468 > 9 34 Rb 0.90963665095640 0.18874407562142 0.89467449395152 85.468 > 9 35 Rb 0.40963665095640 0.68874407562142 0.89467449395152 85.468 > 9 36 Rb 0.90963665095640 0.68874407562142 0.89467449395152 85.468 > 9 37 Rb 0.09036334904360 0.31125592437858 0.10532550604848 85.468 > 10 38 Rb 0.59036334904360 0.31125592437858 0.10532550604848 85.468 > 10 39 Rb 0.09036334904360 0.81125592437858 0.10532550604848 85.468 > 10 40 Rb 0.59036334904360 0.81125592437858 0.10532550604848 85.468 > 10 41 Rb 0.26896127306426 0.32739703764775 0.66945322229723 85.468 > 11 42 Rb 0.76896127306426 0.32739703764775 0.66945322229723 85.468 > 11 43 Rb 0.26896127306426 0.82739703764775 0.66945322229723 85.468 > 11 44 Rb 0.76896127306426 0.82739703764775 0.66945322229723 85.468 > 11 45 Rb 0.02184614309845 0.05662203937390 0.18946955088662 85.468 > 12 46 Rb 0.52184614309845 0.05662203937390 0.18946955088662 85.468 > 12 47 Rb 0.02184614309845 0.55662203937390 0.18946955088662 85.468 > 12 48 Rb 0.52184614309845 0.55662203937390 0.18946955088662 85.468 > 12 *49 Na 0.31347538583583 0.19348126509251 0.10828281303631 22.990 > 13 50 Na 0.81347538583583 0.19348126509251 0.10828281303631 22.990 > 13 51 Na 0.31347538583583 0.69348126509251 0.10828281303631 22.990 > 13 52 Na 0.81347538583583 0.69348126509251 0.10828281303631 22.990 > 13 53 Na 0.18652461416417 0.30651873490749 0.89171718696369 22.990 > 14 54 Na 0.68652461416417 0.30651873490749 0.89171718696369 22.990 > 14 55 Na 0.18652461416417 0.80651873490749 0.89171718696369 22.990 > 14 56 Na 0.68652461416417 0.80651873490749 0.89171718696369 22.990 > 14 57 Na 0.31347538583583 0.05651873490749 0.60828281303631 22.990 > 15 58 Na 0.81347538583583 0.05651873490749 0.60828281303631 22.990 > 15 59 Na 0.31347538583583 0.55651873490749 0.60828281303631 22.990 > 15 60 Na 0.81347538583583 0.55651873490749 0.60828281303631 22.990 > 15 61 Na 0.18652461416417 0.44348126509251 0.39171718696369 22.990 > 16 62 Na 0.68652461416417 0.44348126509251 0.39171718696369 22.990 > 16 63 Na 0.18652461416417 0.94348126509251 0.39171718696369 22.990 > 16 64 Na 0.68652461416417 0.94348126509251 0.39171718696369 22.990 > 16 *65 Ti 0.37066316508647 0.31790095958382 0.48545488756682 47.867 > 17 66 Ti 0.87066316508647 0.31790095958382 0.48545488756682 47.867 > 17 67 Ti 0.37066316508647 0.81790095958382 0.48545488756682 47.867 > 17 68 Ti 0.87066316508647 0.81790095958382 0.48545488756682 47.867 > 17 69 Ti 0.12933683491353 0.18209904041618 0.51454511243318 47.867 > 18 70 Ti 0.62933683491353 0.18209904041618 0.51454511243318 47.867 > 18 71 Ti 0.12933683491353 0.68209904041618 0.51454511243318 47.867 > 18 72 Ti 0.62933683491353 0.68209904041618 0.51454511243318 47.867 > 18 73 Ti 0.12933683491353 0.06790095958382 0.01454511243318 47.867 > 19 74 Ti 0.62933683491353 0.06790095958382 0.01454511243318 47.867 > 19 75 Ti 0.12933683491353 0.56790095958382 0.01454511243318 47.867 > 19 76 Ti 0.62933683491353 0.56790095958382 0.01454511243318 47.867 > 19 77 Ti 0.37066316508647 0.43209904041618 0.98545488756682 47.867 > 20 78 Ti 0.87066316508647 0.43209904041618 0.98545488756682 47.867 > 20 79 Ti 0.37066316508647 0.93209904041618 0.98545488756682 47.867 > 20 80 Ti 0.87066316508647 0.93209904041618 0.98545488756682 47.867 > 20 *81 O 0.14633952278410 0.01023170085891 0.17821017501214 15.999 > 21 82 O 0.64633952278410 0.01023170085891 0.17821017501214 15.999 > 21 83 O 0.14633952278410 0.51023170085891 0.17821017501214 15.999 > 21 84 O 0.64633952278410 0.51023170085891 0.17821017501214 15.999 > 21 85 O 0.35366047721590 0.26023170085891 0.32178982498786 15.999 > 22 86 O 0.85366047721590 0.26023170085891 0.32178982498786 15.999 > 22 87 O 0.35366047721590 0.76023170085891 0.32178982498786 15.999 > 22 88 O 0.85366047721590 0.76023170085891 0.32178982498786 15.999 > 22 *89 O 0.45521623557921 0.37537008608767 0.04486463397780 15.999 > 23 90 O 0.95521623557921 0.37537008608767 0.04486463397780 15.999 > 23 91 O 0.45521623557921 0.87537008608767 0.04486463397780 15.999 > 23 92 O 0.95521623557921 0.87537008608767 0.04486463397780 15.999 > 23 *93 O 0.30653183790095 0.42014544864875 0.46158921361506 15.999 > 24 94 O 0.80653183790095 0.42014544864875 0.46158921361506 15.999 > 24 95 O 0.30653183790095 0.92014544864875 0.46158921361506 15.999 > 24 96 O 0.80653183790095 0.92014544864875 0.46158921361506 15.999 > 24 97 O 0.04478376442079 0.12462991391233 0.95513536602220 15.999 > 25 98 O 0.54478376442079 0.12462991391233 0.95513536602220 15.999 > 25 99 O 0.04478376442079 0.62462991391233 0.95513536602220 15.999 > 25 100 O 0.54478376442079 0.62462991391233 0.95513536602220 15.999 > 25 *101 O 0.13302693234151 0.28613104538582 0.40059898521959 15.999 > 26 102 O 0.63302693234151 0.28613104538582 0.40059898521959 15.999 > 26 103 O 0.13302693234151 0.78613104538582 0.40059898521959 15.999 > 26 104 O 0.63302693234151 0.78613104538582 0.40059898521959 15.999 > 26 105 O 0.19346816209905 0.17014544864875 0.03841078638494 15.999 > 27 106 O 0.69346816209905 0.17014544864875 0.03841078638494 15.999 > 27 107 O 0.19346816209905 0.67014544864875 0.03841078638494 15.999 > 27 108 O 0.69346816209905 0.67014544864875 0.03841078638494 15.999 > 27 109 O 0.35366047721590 0.48976829914109 0.82178982498786 15.999 > 28 110 O 0.85366047721590 0.48976829914109 0.82178982498786 15.999 > 28 111 O 0.35366047721590 0.98976829914109 0.82178982498786 15.999 > 28 112 O 0.85366047721590 0.98976829914109 0.82178982498786 15.999 > 28 113 O 0.04478376442079 0.12537008608767 0.45513536602220 15.999 > 29 114 O 0.54478376442079 0.12537008608767 0.45513536602220 15.999 > 29 115 O 0.04478376442079 0.62537008608767 0.45513536602220 15.999 > 29 116 O 0.54478376442079 0.62537008608767 0.45513536602220 15.999 > 29 117 O 0.13302693234151 0.46386895461418 0.90059898521959 15.999 > 30 118 O 0.63302693234151 0.46386895461418 0.90059898521959 15.999 > 30 119 O 0.13302693234151 0.96386895461418 0.90059898521959 15.999 > 30 120 O 0.63302693234151 0.96386895461418 0.90059898521959 15.999 > 30 121 O 0.30653183790095 0.32985455135125 0.96158921361506 15.999 > 31 122 O 0.80653183790095 0.32985455135125 0.96158921361506 15.999 > 31 123 O 0.30653183790095 0.82985455135125 0.96158921361506 15.999 > 31 124 O 0.80653183790095 0.82985455135125 0.96158921361506 15.999 > 31 125 O 0.19346816209905 0.07985455135125 0.53841078638494 15.999 > 32 126 O 0.69346816209905 0.07985455135125 0.53841078638494 15.999 > 32 127 O 0.19346816209905 0.57985455135125 0.53841078638494 15.999 > 32 128 O 0.69346816209905 0.57985455135125 0.53841078638494 15.999 > 32 129 O 0.36697306765849 0.21386895461418 0.59940101478041 15.999 > 33 130 O 0.86697306765849 0.21386895461418 0.59940101478041 15.999 > 33 131 O 0.36697306765849 0.71386895461418 0.59940101478041 15.999 > 33 132 O 0.86697306765849 0.71386895461418 0.59940101478041 15.999 > 33 133 O 0.45521623557921 0.37462991391233 0.54486463397780 15.999 > 34 134 O 0.95521623557921 0.37462991391233 0.54486463397780 15.999 > 34 135 O 0.45521623557921 0.87462991391233 0.54486463397780 15.999 > 34 136 O 0.95521623557921 0.87462991391233 0.54486463397780 15.999 > 34 137 O 0.14633952278410 0.23976829914109 0.67821017501214 15.999 > 35 138 O 0.64633952278410 0.23976829914109 0.67821017501214 15.999 > 35 139 O 0.14633952278410 0.73976829914109 0.67821017501214 15.999 > 35 140 O 0.64633952278410 0.73976829914109 0.67821017501214 15.999 > 35 141 O 0.36697306765849 0.03613104538582 0.09940101478041 15.999 > 36 142 O 0.86697306765849 0.03613104538582 0.09940101478041 15.999 > 36 143 O 0.36697306765849 0.53613104538582 0.09940101478041 15.999 > 36 144 O 0.86697306765849 0.53613104538582 0.09940101478041 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0309244 0.0000000 0.0132843 0.0000000 2.9818013 0.0000000 0.0132835 0.0000000 2.9861103 -------------------------- Born effective charges -------------------------- 1 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 2 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 3 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 4 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 5 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 6 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 7 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 8 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 9 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 10 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 11 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 12 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 13 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 14 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 15 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 16 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 17 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 18 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 19 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 20 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 21 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 22 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 23 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 24 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 25 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 26 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 27 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 28 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 29 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 30 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 31 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 32 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 33 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 34 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 35 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 36 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 ---------------------------------------------------------------------------- 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: 5994 Number of blocks in projector: 5994 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 284 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 284 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 284), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 235), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 284), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 235), data: True |-- (250, 233), 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): 0.004 Solver_block: 100 / 1120 - Time: 2.009 Solver_block: 200 / 1120 - Time: 1.791 Solver_block: 300 / 1120 - Time: 1.793 Solver_block: 400 / 1120 - Time: 1.793 Solver_block: 500 / 1120 - Time: 1.795 Solver_block: 600 / 1120 - Time: 1.799 Solver_block: 700 / 1120 - Time: 1.795 Solver_block: 800 / 1120 - Time: 1.796 Solver_block: 900 / 1120 - Time: 1.794 Solver_block: 1000 / 1120 - Time: 1.801 Solver_block: 1100 / 1120 - Time: 1.792 Solver_block: 1120 / 1120 - Time: 0.557 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.038 --------------------------------- 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: 5994 Number of blocks in projector: 5994 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 284 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 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) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 284 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 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) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (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: 702 / 702 (1) 193 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: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 284), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 235), data: True |-- (250, 233), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 284), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 235), data: True |-- (250, 233), 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 15:54:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:54:27]------------------------- 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_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.736436877175922 0.000000000000000 0.000000000000000 b 0.000000000000000 6.425581159999998 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): 1 Rb 0.46207745387148 0.34520592470450 0.33054677770277 85.468 2 Rb 0.18072669808720 0.87748815124283 0.60532550604848 85.468 3 Rb 0.95630771380311 0.61324407874781 0.31053044911338 85.468 4 Rb 0.95630771380311 0.88675592125219 0.81053044911338 85.468 5 Rb 0.46207745387148 0.15479407529550 0.83054677770277 85.468 6 Rb 0.04369228619689 0.38675592125219 0.68946955088662 85.468 7 Rb 0.81927330191280 0.12251184875717 0.39467449395152 85.468 8 Rb 0.53792254612852 0.84520592470450 0.16945322229723 85.468 9 Rb 0.81927330191280 0.37748815124283 0.89467449395152 85.468 10 Rb 0.18072669808720 0.62251184875717 0.10532550604848 85.468 11 Rb 0.53792254612852 0.65479407529550 0.66945322229723 85.468 12 Rb 0.04369228619689 0.11324407874781 0.18946955088662 85.468 13 Na 0.62695077167165 0.38696253018502 0.10828281303631 22.990 14 Na 0.37304922832835 0.61303746981498 0.89171718696369 22.990 15 Na 0.62695077167165 0.11303746981498 0.60828281303631 22.990 16 Na 0.37304922832835 0.88696253018502 0.39171718696369 22.990 17 Ti 0.74132633017293 0.63580191916764 0.48545488756682 47.867 18 Ti 0.25867366982707 0.36419808083236 0.51454511243318 47.867 19 Ti 0.25867366982707 0.13580191916764 0.01454511243318 47.867 20 Ti 0.74132633017293 0.86419808083236 0.98545488756682 47.867 21 O 0.29267904556820 0.02046340171782 0.17821017501214 15.999 22 O 0.70732095443180 0.52046340171782 0.32178982498786 15.999 23 O 0.91043247115841 0.75074017217534 0.04486463397780 15.999 24 O 0.61306367580190 0.84029089729750 0.46158921361506 15.999 25 O 0.08956752884159 0.24925982782466 0.95513536602220 15.999 26 O 0.26605386468301 0.57226209077164 0.40059898521959 15.999 27 O 0.38693632419810 0.34029089729750 0.03841078638494 15.999 28 O 0.70732095443180 0.97953659828218 0.82178982498786 15.999 29 O 0.08956752884159 0.25074017217534 0.45513536602220 15.999 30 O 0.26605386468301 0.92773790922836 0.90059898521959 15.999 31 O 0.61306367580190 0.65970910270250 0.96158921361506 15.999 32 O 0.38693632419810 0.15970910270250 0.53841078638494 15.999 33 O 0.73394613531699 0.42773790922835 0.59940101478041 15.999 34 O 0.91043247115841 0.74925982782466 0.54486463397780 15.999 35 O 0.29267904556820 0.47953659828218 0.67821017501214 15.999 36 O 0.73394613531699 0.07226209077164 0.09940101478041 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.472873754351845 0.000000000000000 0.000000000000000 b 0.000000000000000 12.851162319999997 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): 1 Rb 0.23103872693574 0.17260296235225 0.33054677770277 85.468 > 1 2 Rb 0.73103872693574 0.17260296235225 0.33054677770277 85.468 > 1 3 Rb 0.23103872693574 0.67260296235225 0.33054677770277 85.468 > 1 4 Rb 0.73103872693574 0.67260296235225 0.33054677770277 85.468 > 1 5 Rb 0.09036334904360 0.43874407562142 0.60532550604848 85.468 > 5 6 Rb 0.59036334904360 0.43874407562142 0.60532550604848 85.468 > 5 7 Rb 0.09036334904360 0.93874407562142 0.60532550604848 85.468 > 5 8 Rb 0.59036334904360 0.93874407562142 0.60532550604848 85.468 > 5 9 Rb 0.47815385690155 0.30662203937390 0.31053044911338 85.468 > 9 10 Rb 0.97815385690155 0.30662203937390 0.31053044911338 85.468 > 9 11 Rb 0.47815385690155 0.80662203937390 0.31053044911338 85.468 > 9 12 Rb 0.97815385690155 0.80662203937390 0.31053044911338 85.468 > 9 13 Rb 0.47815385690155 0.44337796062610 0.81053044911338 85.468 > 13 14 Rb 0.97815385690155 0.44337796062610 0.81053044911338 85.468 > 13 15 Rb 0.47815385690155 0.94337796062610 0.81053044911338 85.468 > 13 16 Rb 0.97815385690155 0.94337796062610 0.81053044911338 85.468 > 13 17 Rb 0.23103872693574 0.07739703764775 0.83054677770277 85.468 > 17 18 Rb 0.73103872693574 0.07739703764775 0.83054677770277 85.468 > 17 19 Rb 0.23103872693574 0.57739703764775 0.83054677770277 85.468 > 17 20 Rb 0.73103872693574 0.57739703764775 0.83054677770277 85.468 > 17 21 Rb 0.02184614309845 0.19337796062610 0.68946955088662 85.468 > 21 22 Rb 0.52184614309845 0.19337796062610 0.68946955088662 85.468 > 21 23 Rb 0.02184614309845 0.69337796062610 0.68946955088662 85.468 > 21 24 Rb 0.52184614309845 0.69337796062610 0.68946955088662 85.468 > 21 25 Rb 0.40963665095640 0.06125592437858 0.39467449395152 85.468 > 25 26 Rb 0.90963665095640 0.06125592437858 0.39467449395152 85.468 > 25 27 Rb 0.40963665095640 0.56125592437858 0.39467449395152 85.468 > 25 28 Rb 0.90963665095640 0.56125592437858 0.39467449395152 85.468 > 25 29 Rb 0.26896127306426 0.42260296235225 0.16945322229723 85.468 > 29 30 Rb 0.76896127306426 0.42260296235225 0.16945322229723 85.468 > 29 31 Rb 0.26896127306426 0.92260296235225 0.16945322229723 85.468 > 29 32 Rb 0.76896127306426 0.92260296235225 0.16945322229723 85.468 > 29 33 Rb 0.40963665095640 0.18874407562142 0.89467449395152 85.468 > 33 34 Rb 0.90963665095640 0.18874407562142 0.89467449395152 85.468 > 33 35 Rb 0.40963665095640 0.68874407562142 0.89467449395152 85.468 > 33 36 Rb 0.90963665095640 0.68874407562142 0.89467449395152 85.468 > 33 37 Rb 0.09036334904360 0.31125592437858 0.10532550604848 85.468 > 37 38 Rb 0.59036334904360 0.31125592437858 0.10532550604848 85.468 > 37 39 Rb 0.09036334904360 0.81125592437858 0.10532550604848 85.468 > 37 40 Rb 0.59036334904360 0.81125592437858 0.10532550604848 85.468 > 37 41 Rb 0.26896127306426 0.32739703764775 0.66945322229723 85.468 > 41 42 Rb 0.76896127306426 0.32739703764775 0.66945322229723 85.468 > 41 43 Rb 0.26896127306426 0.82739703764775 0.66945322229723 85.468 > 41 44 Rb 0.76896127306426 0.82739703764775 0.66945322229723 85.468 > 41 45 Rb 0.02184614309845 0.05662203937390 0.18946955088662 85.468 > 45 46 Rb 0.52184614309845 0.05662203937390 0.18946955088662 85.468 > 45 47 Rb 0.02184614309845 0.55662203937390 0.18946955088662 85.468 > 45 48 Rb 0.52184614309845 0.55662203937390 0.18946955088662 85.468 > 45 49 Na 0.31347538583583 0.19348126509251 0.10828281303631 22.990 > 49 50 Na 0.81347538583583 0.19348126509251 0.10828281303631 22.990 > 49 51 Na 0.31347538583583 0.69348126509251 0.10828281303631 22.990 > 49 52 Na 0.81347538583583 0.69348126509251 0.10828281303631 22.990 > 49 53 Na 0.18652461416417 0.30651873490749 0.89171718696369 22.990 > 53 54 Na 0.68652461416417 0.30651873490749 0.89171718696369 22.990 > 53 55 Na 0.18652461416417 0.80651873490749 0.89171718696369 22.990 > 53 56 Na 0.68652461416417 0.80651873490749 0.89171718696369 22.990 > 53 57 Na 0.31347538583583 0.05651873490749 0.60828281303631 22.990 > 57 58 Na 0.81347538583583 0.05651873490749 0.60828281303631 22.990 > 57 59 Na 0.31347538583583 0.55651873490749 0.60828281303631 22.990 > 57 60 Na 0.81347538583583 0.55651873490749 0.60828281303631 22.990 > 57 61 Na 0.18652461416417 0.44348126509251 0.39171718696369 22.990 > 61 62 Na 0.68652461416417 0.44348126509251 0.39171718696369 22.990 > 61 63 Na 0.18652461416417 0.94348126509251 0.39171718696369 22.990 > 61 64 Na 0.68652461416417 0.94348126509251 0.39171718696369 22.990 > 61 65 Ti 0.37066316508647 0.31790095958382 0.48545488756682 47.867 > 65 66 Ti 0.87066316508647 0.31790095958382 0.48545488756682 47.867 > 65 67 Ti 0.37066316508647 0.81790095958382 0.48545488756682 47.867 > 65 68 Ti 0.87066316508647 0.81790095958382 0.48545488756682 47.867 > 65 69 Ti 0.12933683491353 0.18209904041618 0.51454511243318 47.867 > 69 70 Ti 0.62933683491353 0.18209904041618 0.51454511243318 47.867 > 69 71 Ti 0.12933683491353 0.68209904041618 0.51454511243318 47.867 > 69 72 Ti 0.62933683491353 0.68209904041618 0.51454511243318 47.867 > 69 73 Ti 0.12933683491353 0.06790095958382 0.01454511243318 47.867 > 73 74 Ti 0.62933683491353 0.06790095958382 0.01454511243318 47.867 > 73 75 Ti 0.12933683491353 0.56790095958382 0.01454511243318 47.867 > 73 76 Ti 0.62933683491353 0.56790095958382 0.01454511243318 47.867 > 73 77 Ti 0.37066316508647 0.43209904041618 0.98545488756682 47.867 > 77 78 Ti 0.87066316508647 0.43209904041618 0.98545488756682 47.867 > 77 79 Ti 0.37066316508647 0.93209904041618 0.98545488756682 47.867 > 77 80 Ti 0.87066316508647 0.93209904041618 0.98545488756682 47.867 > 77 81 O 0.14633952278410 0.01023170085891 0.17821017501214 15.999 > 81 82 O 0.64633952278410 0.01023170085891 0.17821017501214 15.999 > 81 83 O 0.14633952278410 0.51023170085891 0.17821017501214 15.999 > 81 84 O 0.64633952278410 0.51023170085891 0.17821017501214 15.999 > 81 85 O 0.35366047721590 0.26023170085891 0.32178982498786 15.999 > 85 86 O 0.85366047721590 0.26023170085891 0.32178982498786 15.999 > 85 87 O 0.35366047721590 0.76023170085891 0.32178982498786 15.999 > 85 88 O 0.85366047721590 0.76023170085891 0.32178982498786 15.999 > 85 89 O 0.45521623557921 0.37537008608767 0.04486463397780 15.999 > 89 90 O 0.95521623557921 0.37537008608767 0.04486463397780 15.999 > 89 91 O 0.45521623557921 0.87537008608767 0.04486463397780 15.999 > 89 92 O 0.95521623557921 0.87537008608767 0.04486463397780 15.999 > 89 93 O 0.30653183790095 0.42014544864875 0.46158921361506 15.999 > 93 94 O 0.80653183790095 0.42014544864875 0.46158921361506 15.999 > 93 95 O 0.30653183790095 0.92014544864875 0.46158921361506 15.999 > 93 96 O 0.80653183790095 0.92014544864875 0.46158921361506 15.999 > 93 97 O 0.04478376442079 0.12462991391233 0.95513536602220 15.999 > 97 98 O 0.54478376442079 0.12462991391233 0.95513536602220 15.999 > 97 99 O 0.04478376442079 0.62462991391233 0.95513536602220 15.999 > 97 100 O 0.54478376442079 0.62462991391233 0.95513536602220 15.999 > 97 101 O 0.13302693234151 0.28613104538582 0.40059898521959 15.999 > 101 102 O 0.63302693234151 0.28613104538582 0.40059898521959 15.999 > 101 103 O 0.13302693234151 0.78613104538582 0.40059898521959 15.999 > 101 104 O 0.63302693234151 0.78613104538582 0.40059898521959 15.999 > 101 105 O 0.19346816209905 0.17014544864875 0.03841078638494 15.999 > 105 106 O 0.69346816209905 0.17014544864875 0.03841078638494 15.999 > 105 107 O 0.19346816209905 0.67014544864875 0.03841078638494 15.999 > 105 108 O 0.69346816209905 0.67014544864875 0.03841078638494 15.999 > 105 109 O 0.35366047721590 0.48976829914109 0.82178982498786 15.999 > 109 110 O 0.85366047721590 0.48976829914109 0.82178982498786 15.999 > 109 111 O 0.35366047721590 0.98976829914109 0.82178982498786 15.999 > 109 112 O 0.85366047721590 0.98976829914109 0.82178982498786 15.999 > 109 113 O 0.04478376442079 0.12537008608767 0.45513536602220 15.999 > 113 114 O 0.54478376442079 0.12537008608767 0.45513536602220 15.999 > 113 115 O 0.04478376442079 0.62537008608767 0.45513536602220 15.999 > 113 116 O 0.54478376442079 0.62537008608767 0.45513536602220 15.999 > 113 117 O 0.13302693234151 0.46386895461418 0.90059898521959 15.999 > 117 118 O 0.63302693234151 0.46386895461418 0.90059898521959 15.999 > 117 119 O 0.13302693234151 0.96386895461418 0.90059898521959 15.999 > 117 120 O 0.63302693234151 0.96386895461418 0.90059898521959 15.999 > 117 121 O 0.30653183790095 0.32985455135125 0.96158921361506 15.999 > 121 122 O 0.80653183790095 0.32985455135125 0.96158921361506 15.999 > 121 123 O 0.30653183790095 0.82985455135125 0.96158921361506 15.999 > 121 124 O 0.80653183790095 0.82985455135125 0.96158921361506 15.999 > 121 125 O 0.19346816209905 0.07985455135125 0.53841078638494 15.999 > 125 126 O 0.69346816209905 0.07985455135125 0.53841078638494 15.999 > 125 127 O 0.19346816209905 0.57985455135125 0.53841078638494 15.999 > 125 128 O 0.69346816209905 0.57985455135125 0.53841078638494 15.999 > 125 129 O 0.36697306765849 0.21386895461418 0.59940101478041 15.999 > 129 130 O 0.86697306765849 0.21386895461418 0.59940101478041 15.999 > 129 131 O 0.36697306765849 0.71386895461418 0.59940101478041 15.999 > 129 132 O 0.86697306765849 0.71386895461418 0.59940101478041 15.999 > 129 133 O 0.45521623557921 0.37462991391233 0.54486463397780 15.999 > 133 134 O 0.95521623557921 0.37462991391233 0.54486463397780 15.999 > 133 135 O 0.45521623557921 0.87462991391233 0.54486463397780 15.999 > 133 136 O 0.95521623557921 0.87462991391233 0.54486463397780 15.999 > 133 137 O 0.14633952278410 0.23976829914109 0.67821017501214 15.999 > 137 138 O 0.64633952278410 0.23976829914109 0.67821017501214 15.999 > 137 139 O 0.14633952278410 0.73976829914109 0.67821017501214 15.999 > 137 140 O 0.64633952278410 0.73976829914109 0.67821017501214 15.999 > 137 141 O 0.36697306765849 0.03613104538582 0.09940101478041 15.999 > 141 142 O 0.86697306765849 0.03613104538582 0.09940101478041 15.999 > 141 143 O 0.36697306765849 0.53613104538582 0.09940101478041 15.999 > 141 144 O 0.86697306765849 0.53613104538582 0.09940101478041 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0309244 0.0000000 0.0132843 0.0000000 2.9818013 0.0000000 0.0132835 0.0000000 2.9861103 -------------------------- Born effective charges -------------------------- 1 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 2 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 3 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 4 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 5 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 6 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 7 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 8 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 9 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 10 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 11 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 12 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 13 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 14 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 15 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 16 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 17 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 18 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 19 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 20 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 21 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 22 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 23 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 24 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 25 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 26 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 27 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 28 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 29 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 30 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 31 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 32 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 33 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 34 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 35 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 36 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 ---------------------------------------------------------------------------- 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Computing fc3[ 5, 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Computing fc3[ 9, 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Computing fc3[ 89, 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Computing fc3[ 93, 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Computing fc3[ 101, 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] [-0.0038 0.0000 0.0092] [ 0.0038 0.0000 -0.0092] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 15:55:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:55:30]------------------------- 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_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.736436877175922 0.000000000000000 0.000000000000000 b 0.000000000000000 6.425581159999998 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): 1 Rb 0.46207745387148 0.34520592470450 0.33054677770277 85.468 2 Rb 0.18072669808720 0.87748815124283 0.60532550604848 85.468 3 Rb 0.95630771380311 0.61324407874781 0.31053044911338 85.468 4 Rb 0.95630771380311 0.88675592125219 0.81053044911338 85.468 5 Rb 0.46207745387148 0.15479407529550 0.83054677770277 85.468 6 Rb 0.04369228619689 0.38675592125219 0.68946955088662 85.468 7 Rb 0.81927330191280 0.12251184875717 0.39467449395152 85.468 8 Rb 0.53792254612852 0.84520592470450 0.16945322229723 85.468 9 Rb 0.81927330191280 0.37748815124283 0.89467449395152 85.468 10 Rb 0.18072669808720 0.62251184875717 0.10532550604848 85.468 11 Rb 0.53792254612852 0.65479407529550 0.66945322229723 85.468 12 Rb 0.04369228619689 0.11324407874781 0.18946955088662 85.468 13 Na 0.62695077167165 0.38696253018502 0.10828281303631 22.990 14 Na 0.37304922832835 0.61303746981498 0.89171718696369 22.990 15 Na 0.62695077167165 0.11303746981498 0.60828281303631 22.990 16 Na 0.37304922832835 0.88696253018502 0.39171718696369 22.990 17 Ti 0.74132633017293 0.63580191916764 0.48545488756682 47.867 18 Ti 0.25867366982707 0.36419808083236 0.51454511243318 47.867 19 Ti 0.25867366982707 0.13580191916764 0.01454511243318 47.867 20 Ti 0.74132633017293 0.86419808083236 0.98545488756682 47.867 21 O 0.29267904556820 0.02046340171782 0.17821017501214 15.999 22 O 0.70732095443180 0.52046340171782 0.32178982498786 15.999 23 O 0.91043247115841 0.75074017217534 0.04486463397780 15.999 24 O 0.61306367580190 0.84029089729750 0.46158921361506 15.999 25 O 0.08956752884159 0.24925982782466 0.95513536602220 15.999 26 O 0.26605386468301 0.57226209077164 0.40059898521959 15.999 27 O 0.38693632419810 0.34029089729750 0.03841078638494 15.999 28 O 0.70732095443180 0.97953659828218 0.82178982498786 15.999 29 O 0.08956752884159 0.25074017217534 0.45513536602220 15.999 30 O 0.26605386468301 0.92773790922836 0.90059898521959 15.999 31 O 0.61306367580190 0.65970910270250 0.96158921361506 15.999 32 O 0.38693632419810 0.15970910270250 0.53841078638494 15.999 33 O 0.73394613531699 0.42773790922835 0.59940101478041 15.999 34 O 0.91043247115841 0.74925982782466 0.54486463397780 15.999 35 O 0.29267904556820 0.47953659828218 0.67821017501214 15.999 36 O 0.73394613531699 0.07226209077164 0.09940101478041 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.472873754351845 0.000000000000000 0.000000000000000 b 0.000000000000000 12.851162319999997 0.000000000000000 c -4.169545233321542 0.000000000000000 10.025291261436664 Atomic positions (fractional): 1 Rb 0.23103872693574 0.17260296235225 0.33054677770277 85.468 > 1 2 Rb 0.73103872693574 0.17260296235225 0.33054677770277 85.468 > 1 3 Rb 0.23103872693574 0.67260296235225 0.33054677770277 85.468 > 1 4 Rb 0.73103872693574 0.67260296235225 0.33054677770277 85.468 > 1 5 Rb 0.09036334904360 0.43874407562142 0.60532550604848 85.468 > 5 6 Rb 0.59036334904360 0.43874407562142 0.60532550604848 85.468 > 5 7 Rb 0.09036334904360 0.93874407562142 0.60532550604848 85.468 > 5 8 Rb 0.59036334904360 0.93874407562142 0.60532550604848 85.468 > 5 9 Rb 0.47815385690155 0.30662203937390 0.31053044911338 85.468 > 9 10 Rb 0.97815385690155 0.30662203937390 0.31053044911338 85.468 > 9 11 Rb 0.47815385690155 0.80662203937390 0.31053044911338 85.468 > 9 12 Rb 0.97815385690155 0.80662203937390 0.31053044911338 85.468 > 9 13 Rb 0.47815385690155 0.44337796062610 0.81053044911338 85.468 > 13 14 Rb 0.97815385690155 0.44337796062610 0.81053044911338 85.468 > 13 15 Rb 0.47815385690155 0.94337796062610 0.81053044911338 85.468 > 13 16 Rb 0.97815385690155 0.94337796062610 0.81053044911338 85.468 > 13 17 Rb 0.23103872693574 0.07739703764775 0.83054677770277 85.468 > 17 18 Rb 0.73103872693574 0.07739703764775 0.83054677770277 85.468 > 17 19 Rb 0.23103872693574 0.57739703764775 0.83054677770277 85.468 > 17 20 Rb 0.73103872693574 0.57739703764775 0.83054677770277 85.468 > 17 21 Rb 0.02184614309845 0.19337796062610 0.68946955088662 85.468 > 21 22 Rb 0.52184614309845 0.19337796062610 0.68946955088662 85.468 > 21 23 Rb 0.02184614309845 0.69337796062610 0.68946955088662 85.468 > 21 24 Rb 0.52184614309845 0.69337796062610 0.68946955088662 85.468 > 21 25 Rb 0.40963665095640 0.06125592437858 0.39467449395152 85.468 > 25 26 Rb 0.90963665095640 0.06125592437858 0.39467449395152 85.468 > 25 27 Rb 0.40963665095640 0.56125592437858 0.39467449395152 85.468 > 25 28 Rb 0.90963665095640 0.56125592437858 0.39467449395152 85.468 > 25 29 Rb 0.26896127306426 0.42260296235225 0.16945322229723 85.468 > 29 30 Rb 0.76896127306426 0.42260296235225 0.16945322229723 85.468 > 29 31 Rb 0.26896127306426 0.92260296235225 0.16945322229723 85.468 > 29 32 Rb 0.76896127306426 0.92260296235225 0.16945322229723 85.468 > 29 33 Rb 0.40963665095640 0.18874407562142 0.89467449395152 85.468 > 33 34 Rb 0.90963665095640 0.18874407562142 0.89467449395152 85.468 > 33 35 Rb 0.40963665095640 0.68874407562142 0.89467449395152 85.468 > 33 36 Rb 0.90963665095640 0.68874407562142 0.89467449395152 85.468 > 33 37 Rb 0.09036334904360 0.31125592437858 0.10532550604848 85.468 > 37 38 Rb 0.59036334904360 0.31125592437858 0.10532550604848 85.468 > 37 39 Rb 0.09036334904360 0.81125592437858 0.10532550604848 85.468 > 37 40 Rb 0.59036334904360 0.81125592437858 0.10532550604848 85.468 > 37 41 Rb 0.26896127306426 0.32739703764775 0.66945322229723 85.468 > 41 42 Rb 0.76896127306426 0.32739703764775 0.66945322229723 85.468 > 41 43 Rb 0.26896127306426 0.82739703764775 0.66945322229723 85.468 > 41 44 Rb 0.76896127306426 0.82739703764775 0.66945322229723 85.468 > 41 45 Rb 0.02184614309845 0.05662203937390 0.18946955088662 85.468 > 45 46 Rb 0.52184614309845 0.05662203937390 0.18946955088662 85.468 > 45 47 Rb 0.02184614309845 0.55662203937390 0.18946955088662 85.468 > 45 48 Rb 0.52184614309845 0.55662203937390 0.18946955088662 85.468 > 45 49 Na 0.31347538583583 0.19348126509251 0.10828281303631 22.990 > 49 50 Na 0.81347538583583 0.19348126509251 0.10828281303631 22.990 > 49 51 Na 0.31347538583583 0.69348126509251 0.10828281303631 22.990 > 49 52 Na 0.81347538583583 0.69348126509251 0.10828281303631 22.990 > 49 53 Na 0.18652461416417 0.30651873490749 0.89171718696369 22.990 > 53 54 Na 0.68652461416417 0.30651873490749 0.89171718696369 22.990 > 53 55 Na 0.18652461416417 0.80651873490749 0.89171718696369 22.990 > 53 56 Na 0.68652461416417 0.80651873490749 0.89171718696369 22.990 > 53 57 Na 0.31347538583583 0.05651873490749 0.60828281303631 22.990 > 57 58 Na 0.81347538583583 0.05651873490749 0.60828281303631 22.990 > 57 59 Na 0.31347538583583 0.55651873490749 0.60828281303631 22.990 > 57 60 Na 0.81347538583583 0.55651873490749 0.60828281303631 22.990 > 57 61 Na 0.18652461416417 0.44348126509251 0.39171718696369 22.990 > 61 62 Na 0.68652461416417 0.44348126509251 0.39171718696369 22.990 > 61 63 Na 0.18652461416417 0.94348126509251 0.39171718696369 22.990 > 61 64 Na 0.68652461416417 0.94348126509251 0.39171718696369 22.990 > 61 65 Ti 0.37066316508647 0.31790095958382 0.48545488756682 47.867 > 65 66 Ti 0.87066316508647 0.31790095958382 0.48545488756682 47.867 > 65 67 Ti 0.37066316508647 0.81790095958382 0.48545488756682 47.867 > 65 68 Ti 0.87066316508647 0.81790095958382 0.48545488756682 47.867 > 65 69 Ti 0.12933683491353 0.18209904041618 0.51454511243318 47.867 > 69 70 Ti 0.62933683491353 0.18209904041618 0.51454511243318 47.867 > 69 71 Ti 0.12933683491353 0.68209904041618 0.51454511243318 47.867 > 69 72 Ti 0.62933683491353 0.68209904041618 0.51454511243318 47.867 > 69 73 Ti 0.12933683491353 0.06790095958382 0.01454511243318 47.867 > 73 74 Ti 0.62933683491353 0.06790095958382 0.01454511243318 47.867 > 73 75 Ti 0.12933683491353 0.56790095958382 0.01454511243318 47.867 > 73 76 Ti 0.62933683491353 0.56790095958382 0.01454511243318 47.867 > 73 77 Ti 0.37066316508647 0.43209904041618 0.98545488756682 47.867 > 77 78 Ti 0.87066316508647 0.43209904041618 0.98545488756682 47.867 > 77 79 Ti 0.37066316508647 0.93209904041618 0.98545488756682 47.867 > 77 80 Ti 0.87066316508647 0.93209904041618 0.98545488756682 47.867 > 77 81 O 0.14633952278410 0.01023170085891 0.17821017501214 15.999 > 81 82 O 0.64633952278410 0.01023170085891 0.17821017501214 15.999 > 81 83 O 0.14633952278410 0.51023170085891 0.17821017501214 15.999 > 81 84 O 0.64633952278410 0.51023170085891 0.17821017501214 15.999 > 81 85 O 0.35366047721590 0.26023170085891 0.32178982498786 15.999 > 85 86 O 0.85366047721590 0.26023170085891 0.32178982498786 15.999 > 85 87 O 0.35366047721590 0.76023170085891 0.32178982498786 15.999 > 85 88 O 0.85366047721590 0.76023170085891 0.32178982498786 15.999 > 85 89 O 0.45521623557921 0.37537008608767 0.04486463397780 15.999 > 89 90 O 0.95521623557921 0.37537008608767 0.04486463397780 15.999 > 89 91 O 0.45521623557921 0.87537008608767 0.04486463397780 15.999 > 89 92 O 0.95521623557921 0.87537008608767 0.04486463397780 15.999 > 89 93 O 0.30653183790095 0.42014544864875 0.46158921361506 15.999 > 93 94 O 0.80653183790095 0.42014544864875 0.46158921361506 15.999 > 93 95 O 0.30653183790095 0.92014544864875 0.46158921361506 15.999 > 93 96 O 0.80653183790095 0.92014544864875 0.46158921361506 15.999 > 93 97 O 0.04478376442079 0.12462991391233 0.95513536602220 15.999 > 97 98 O 0.54478376442079 0.12462991391233 0.95513536602220 15.999 > 97 99 O 0.04478376442079 0.62462991391233 0.95513536602220 15.999 > 97 100 O 0.54478376442079 0.62462991391233 0.95513536602220 15.999 > 97 101 O 0.13302693234151 0.28613104538582 0.40059898521959 15.999 > 101 102 O 0.63302693234151 0.28613104538582 0.40059898521959 15.999 > 101 103 O 0.13302693234151 0.78613104538582 0.40059898521959 15.999 > 101 104 O 0.63302693234151 0.78613104538582 0.40059898521959 15.999 > 101 105 O 0.19346816209905 0.17014544864875 0.03841078638494 15.999 > 105 106 O 0.69346816209905 0.17014544864875 0.03841078638494 15.999 > 105 107 O 0.19346816209905 0.67014544864875 0.03841078638494 15.999 > 105 108 O 0.69346816209905 0.67014544864875 0.03841078638494 15.999 > 105 109 O 0.35366047721590 0.48976829914109 0.82178982498786 15.999 > 109 110 O 0.85366047721590 0.48976829914109 0.82178982498786 15.999 > 109 111 O 0.35366047721590 0.98976829914109 0.82178982498786 15.999 > 109 112 O 0.85366047721590 0.98976829914109 0.82178982498786 15.999 > 109 113 O 0.04478376442079 0.12537008608767 0.45513536602220 15.999 > 113 114 O 0.54478376442079 0.12537008608767 0.45513536602220 15.999 > 113 115 O 0.04478376442079 0.62537008608767 0.45513536602220 15.999 > 113 116 O 0.54478376442079 0.62537008608767 0.45513536602220 15.999 > 113 117 O 0.13302693234151 0.46386895461418 0.90059898521959 15.999 > 117 118 O 0.63302693234151 0.46386895461418 0.90059898521959 15.999 > 117 119 O 0.13302693234151 0.96386895461418 0.90059898521959 15.999 > 117 120 O 0.63302693234151 0.96386895461418 0.90059898521959 15.999 > 117 121 O 0.30653183790095 0.32985455135125 0.96158921361506 15.999 > 121 122 O 0.80653183790095 0.32985455135125 0.96158921361506 15.999 > 121 123 O 0.30653183790095 0.82985455135125 0.96158921361506 15.999 > 121 124 O 0.80653183790095 0.82985455135125 0.96158921361506 15.999 > 121 125 O 0.19346816209905 0.07985455135125 0.53841078638494 15.999 > 125 126 O 0.69346816209905 0.07985455135125 0.53841078638494 15.999 > 125 127 O 0.19346816209905 0.57985455135125 0.53841078638494 15.999 > 125 128 O 0.69346816209905 0.57985455135125 0.53841078638494 15.999 > 125 129 O 0.36697306765849 0.21386895461418 0.59940101478041 15.999 > 129 130 O 0.86697306765849 0.21386895461418 0.59940101478041 15.999 > 129 131 O 0.36697306765849 0.71386895461418 0.59940101478041 15.999 > 129 132 O 0.86697306765849 0.71386895461418 0.59940101478041 15.999 > 129 133 O 0.45521623557921 0.37462991391233 0.54486463397780 15.999 > 133 134 O 0.95521623557921 0.37462991391233 0.54486463397780 15.999 > 133 135 O 0.45521623557921 0.87462991391233 0.54486463397780 15.999 > 133 136 O 0.95521623557921 0.87462991391233 0.54486463397780 15.999 > 133 137 O 0.14633952278410 0.23976829914109 0.67821017501214 15.999 > 137 138 O 0.64633952278410 0.23976829914109 0.67821017501214 15.999 > 137 139 O 0.14633952278410 0.73976829914109 0.67821017501214 15.999 > 137 140 O 0.64633952278410 0.73976829914109 0.67821017501214 15.999 > 137 141 O 0.36697306765849 0.03613104538582 0.09940101478041 15.999 > 141 142 O 0.86697306765849 0.03613104538582 0.09940101478041 15.999 > 141 143 O 0.36697306765849 0.53613104538582 0.09940101478041 15.999 > 141 144 O 0.86697306765849 0.53613104538582 0.09940101478041 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0309244 0.0000000 0.0132843 0.0000000 2.9818013 0.0000000 0.0132835 0.0000000 2.9861103 -------------------------- Born effective charges -------------------------- 1 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 2 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 3 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 4 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 5 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 6 Rb 1.3132655 -0.1031820 -0.0219866 -0.0978363 1.0175441 -0.1737463 -0.0588064 -0.1833715 1.2979229 7 Rb 1.1708319 0.0624953 -0.0181947 0.0387743 1.4263215 -0.0337072 0.0035817 -0.0063562 1.0601812 8 Rb 1.2837352 -0.1137159 -0.0059515 -0.1064718 1.0272801 -0.1773306 0.0004375 -0.1931089 1.2493966 9 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 10 Rb 1.1708319 -0.0624953 -0.0181947 -0.0387743 1.4263215 0.0337072 0.0035817 0.0063562 1.0601812 11 Rb 1.2837352 0.1137159 -0.0059515 0.1064718 1.0272801 0.1773306 0.0004375 0.1931089 1.2493966 12 Rb 1.3132655 0.1031820 -0.0219866 0.0978363 1.0175441 0.1737463 -0.0588064 0.1833715 1.2979229 13 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 14 Na 1.0979179 0.0149349 -0.0395086 0.0438771 1.1954210 0.0222264 -0.0242974 0.1101820 1.1120694 15 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 16 Na 1.0979179 -0.0149349 -0.0395086 -0.0438771 1.1954210 -0.0222264 -0.0242974 -0.1101820 1.1120694 17 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 18 Ti 2.8401817 0.0655121 0.0872740 0.0976993 2.7336761 -0.0018205 0.1116442 -0.0726672 2.7363427 19 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 20 Ti 2.8401817 -0.0655121 0.0872740 -0.0976993 2.7336761 0.0018205 0.1116442 0.0726672 2.7363427 21 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 22 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 23 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 24 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 25 O -2.5844318 0.5665954 -0.4867226 0.6385639 -1.5816832 0.2005626 -0.5283596 0.2216356 -1.5258501 26 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 27 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 28 O -1.4502916 -0.1040679 0.1647775 -0.1365676 -1.6454446 0.5680740 0.2090809 0.5162523 -2.5404764 29 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 30 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 31 O -2.1189016 -0.8064301 -0.0264739 -0.8025478 -2.1063835 -0.2092216 -0.0887591 -0.2545370 -1.3786162 32 O -2.1189016 0.8064301 -0.0264739 0.8025478 -2.1063835 0.2092216 -0.0887591 0.2545370 -1.3786162 33 O -1.5523072 -0.3130216 0.3467864 -0.3204261 -2.0667315 0.7373635 0.3754781 0.7612604 -2.0109701 34 O -2.5844318 -0.5665954 -0.4867226 -0.6385639 -1.5816832 -0.2005626 -0.5283596 -0.2216356 -1.5258501 35 O -1.4502916 0.1040679 0.1647775 0.1365676 -1.6454446 -0.5680740 0.2090809 -0.5162523 -2.5404764 36 O -1.5523072 0.3130216 0.3467864 0.3204261 -2.0667315 -0.7373635 0.3754781 -0.7612604 -2.0109701 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 ... [ 5 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 285, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 7.007 ( 0.000 0.000 0.000) 0.000 7.041 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.562 ( 0.000 0.000 0.000) 0.000 9.654 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.710 ( 0.000 0.000 0.000) 0.000 9.883 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.320 ( 0.000 0.000 0.000) 0.000 10.399 ( 0.000 0.000 0.000) 0.000 10.445 ( 0.000 0.000 0.000) 0.000 10.455 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 19.382 ( 0.000 0.000 0.000) 0.000 19.495 ( 0.000 0.000 0.000) 0.000 19.637 ( 0.000 0.000 0.000) 0.000 19.738 ( 0.000 0.000 0.000) 0.000 19.739 ( 0.000 0.000 0.000) 0.000 19.761 ( 0.000 0.000 0.000) 0.000 19.782 ( 0.000 0.000 0.000) 0.000 20.298 ( 0.000 0.000 0.000) 0.000 20.331 ( 0.000 0.000 0.000) 0.000 21.036 ( 0.000 0.000 0.000) 0.000 21.189 ( 0.000 0.000 0.000) 0.000 21.292 ( 0.000 0.000 0.000) 0.000 21.474 ( 0.000 0.000 0.000) 0.000 21.477 ( 0.000 0.000 0.000) 0.000 21.695 ( 0.000 0.000 0.000) 0.000 21.849 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 20.638 0.000 4.849) 21.200 0.459 ( 20.766 0.000 8.226) 22.336 0.809 ( 30.979 0.000 21.099) 37.481 1.123 ( 9.963 0.000 3.825) 10.672 1.278 ( -3.973 0.000 0.156) 3.976 1.374 ( -1.005 0.000 -3.078) 3.238 1.411 ( -1.267 0.000 3.364) 3.594 1.539 ( -1.366 0.000 -1.800) 2.260 1.605 ( -6.367 0.000 0.723) 6.408 1.720 ( 1.458 0.000 -1.913) 2.406 1.778 ( -5.377 0.000 1.799) 5.670 1.807 ( 3.405 0.000 0.239) 3.413 1.924 ( -1.693 0.000 -3.814) 4.173 1.997 ( -1.002 0.000 0.620) 1.178 2.020 ( -0.250 0.000 0.302) 0.392 2.133 ( 7.448 0.000 -1.476) 7.592 2.156 ( 3.791 0.000 1.931) 4.254 2.207 ( 3.736 0.000 3.715) 5.268 2.415 ( -2.008 0.000 -0.584) 2.091 2.433 ( -1.048 0.000 -0.154) 1.059 2.543 ( -1.895 0.000 0.167) 1.902 2.641 ( -4.385 0.000 1.261) 4.563 2.703 ( -0.270 0.000 -4.699) 4.707 2.720 ( 0.719 0.000 -0.138) 0.732 2.755 ( 1.121 0.000 1.020) 1.516 2.773 ( 1.691 0.000 0.733) 1.843 2.789 ( 1.653 0.000 3.607) 3.968 2.845 ( -4.435 0.000 -0.506) 4.464 2.871 ( 0.927 0.000 -0.813) 1.233 2.987 ( -1.973 0.000 -1.270) 2.346 3.012 ( -1.838 0.000 -1.573) 2.420 3.046 ( -2.686 0.000 0.467) 2.726 3.204 ( -0.609 0.000 -1.096) 1.254 3.225 ( -2.212 0.000 -0.498) 2.268 3.238 ( -10.701 0.000 2.494) 10.988 3.261 ( 0.594 0.000 -0.603) 0.847 3.421 ( -1.325 0.000 -2.624) 2.939 3.609 ( 2.091 0.000 0.667) 2.194 3.684 ( -1.211 0.000 0.608) 1.355 3.746 ( 1.767 0.000 0.773) 1.929 3.858 ( -0.306 0.000 -2.729) 2.746 4.070 ( 1.497 0.000 -2.021) 2.515 4.142 ( -0.004 0.000 1.142) 1.142 4.204 ( -10.683 0.000 17.895) 20.842 4.349 ( 2.173 0.000 -11.094) 11.305 4.608 ( -1.178 0.000 -0.675) 1.357 4.722 ( -5.951 0.000 0.103) 5.952 4.842 ( 0.545 0.000 -1.601) 1.692 4.936 ( 4.097 0.000 1.787) 4.470 5.002 ( -5.023 0.000 3.316) 6.019 5.057 ( -0.368 0.000 -2.515) 2.542 5.081 ( 1.242 0.000 -0.094) 1.246 5.218 ( 3.021 0.000 -1.505) 3.375 5.326 ( -2.504 0.000 -2.909) 3.839 5.415 ( 6.769 0.000 -6.752) 9.561 5.472 ( 2.949 0.000 3.979) 4.953 5.536 ( -1.344 0.000 0.414) 1.406 5.624 ( 3.655 0.000 -2.572) 4.469 5.665 ( 1.332 0.000 -1.705) 2.164 5.725 ( 3.975 0.000 -2.234) 4.560 5.838 ( 2.788 0.000 4.571) 5.354 6.125 ( 0.253 0.000 -0.551) 0.607 6.403 ( 1.618 0.000 1.617) 2.288 6.555 ( 4.834 0.000 -14.452) 15.239 6.604 ( -2.822 0.000 4.617) 5.412 6.633 ( 1.246 0.000 -3.338) 3.562 6.712 ( -1.315 0.000 4.905) 5.078 6.959 ( -2.007 0.000 0.187) 2.015 6.986 ( -6.391 0.000 12.780) 14.289 7.050 ( 0.501 0.000 0.151) 0.523 7.114 ( -4.463 0.000 5.898) 7.396 7.122 ( 4.432 0.000 -15.634) 16.250 8.282 ( 4.160 0.000 -4.099) 5.840 8.499 ( -0.740 0.000 -0.882) 1.151 8.534 ( 4.729 0.000 1.073) 4.849 8.931 ( -5.875 0.000 -1.277) 6.013 8.936 ( 3.731 0.000 2.799) 4.664 9.224 ( -6.231 0.000 0.250) 6.236 9.301 ( 5.562 0.000 2.091) 5.942 9.358 ( 4.376 0.000 -0.753) 4.440 9.606 ( 3.978 0.000 1.136) 4.137 9.646 ( 1.309 0.000 -6.785) 6.910 9.669 ( 1.960 0.000 -2.872) 3.477 9.768 ( 1.557 0.000 7.018) 7.188 9.834 ( -4.145 0.000 -2.427) 4.803 9.957 ( -0.467 0.000 0.924) 1.036 10.125 ( -4.287 0.000 0.965) 4.394 10.356 ( 0.330 0.000 -0.982) 1.036 10.398 ( -1.921 0.000 -2.371) 3.052 10.432 ( -0.901 0.000 -0.604) 1.085 10.525 ( -4.233 0.000 2.639) 4.988 10.569 ( -0.830 0.000 0.744) 1.114 19.405 ( 2.056 0.000 0.119) 2.059 19.641 ( 0.418 0.000 -0.049) 0.421 19.714 ( 0.060 0.000 0.012) 0.061 19.737 ( -0.673 0.000 1.156) 1.338 19.798 ( 0.569 0.000 2.332) 2.400 19.895 ( 8.146 0.000 6.579) 10.471 19.984 ( 1.158 0.000 -7.706) 7.792 20.303 ( 1.074 0.000 -1.383) 1.751 20.994 ( -3.007 0.000 -4.998) 5.833 21.142 ( -4.332 0.000 0.775) 4.401 21.285 ( -1.919 0.000 3.271) 3.792 21.441 ( -1.572 0.000 7.849) 8.005 21.471 ( -0.335 0.000 -0.373) 0.502 21.657 ( -2.820 0.000 -0.379) 2.845 21.876 ( 2.061 0.000 -0.156) 2.067 21.993 ( 1.526 0.000 -4.647) 4.891 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 15.869 0.000 3.268) 16.202 0.884 ( 17.756 0.000 5.844) 18.693 1.141 ( -9.649 0.000 -1.694) 9.797 1.203 ( -0.167 0.000 8.816) 8.818 1.314 ( -2.492 0.000 -1.065) 2.710 1.393 ( -6.307 0.000 -7.342) 9.679 1.433 ( -0.132 0.000 4.754) 4.756 1.495 ( -0.828 0.000 -3.349) 3.450 1.595 ( 21.386 0.000 8.338) 22.954 1.727 ( -3.495 0.000 3.332) 4.829 1.730 ( 0.542 0.000 -0.429) 0.691 1.863 ( 1.782 0.000 0.236) 1.798 1.913 ( 7.241 0.000 -1.361) 7.368 1.984 ( -0.785 0.000 0.345) 0.857 2.027 ( 0.608 0.000 -0.274) 0.667 2.221 ( 3.107 0.000 -1.935) 3.660 2.239 ( -0.019 0.000 3.915) 3.915 2.344 ( -6.135 0.000 -3.740) 7.185 2.352 ( 6.155 0.000 2.739) 6.737 2.399 ( -0.932 0.000 -2.050) 2.252 2.503 ( -1.894 0.000 -0.073) 1.895 2.520 ( -11.912 0.000 -5.920) 13.302 2.589 ( -1.083 0.000 -0.755) 1.320 2.729 ( -4.416 0.000 1.028) 4.534 2.739 ( -1.974 0.000 0.953) 2.192 2.742 ( 0.145 0.000 1.192) 1.201 2.826 ( 2.169 0.000 0.462) 2.217 2.847 ( 2.299 0.000 1.191) 2.589 2.875 ( -0.366 0.000 -1.019) 1.083 2.939 ( -0.603 0.000 0.018) 0.604 2.996 ( 0.272 0.000 -0.468) 0.542 3.008 ( -1.269 0.000 0.280) 1.300 3.091 ( -3.511 0.000 -0.603) 3.562 3.154 ( -2.612 0.000 -1.579) 3.052 3.189 ( -0.432 0.000 -0.376) 0.573 3.282 ( 0.639 0.000 0.565) 0.853 3.428 ( 1.576 0.000 -0.575) 1.677 3.646 ( 0.810 0.000 0.708) 1.076 3.648 ( -2.180 0.000 0.482) 2.232 3.784 ( 2.091 0.000 -1.404) 2.519 3.826 ( -1.396 0.000 -0.084) 1.399 4.091 ( 2.988 0.000 -3.343) 4.484 4.141 ( -5.487 0.000 6.176) 8.261 4.152 ( 0.006 0.000 1.003) 1.003 4.326 ( 0.390 0.000 -1.932) 1.971 4.583 ( -0.681 0.000 -0.347) 0.765 4.622 ( -3.374 0.000 -0.265) 3.385 4.807 ( -1.596 0.000 -0.956) 1.861 4.988 ( 0.527 0.000 0.758) 0.923 4.994 ( -0.162 0.000 2.967) 2.971 5.040 ( 1.453 0.000 -3.559) 3.844 5.106 ( 0.734 0.000 0.436) 0.854 5.247 ( 1.119 0.000 -0.752) 1.348 5.278 ( -1.009 0.000 -0.951) 1.386 5.432 ( 1.038 0.000 -2.514) 2.720 5.512 ( -0.829 0.000 0.767) 1.130 5.615 ( 5.167 0.000 1.601) 5.410 5.623 ( -0.201 0.000 -0.928) 0.949 5.677 ( 0.680 0.000 -1.475) 1.624 5.768 ( 1.282 0.000 -0.604) 1.417 5.936 ( 2.756 0.000 2.308) 3.595 6.118 ( -0.276 0.000 -0.553) 0.618 6.456 ( 2.243 0.000 1.824) 2.892 6.528 ( 0.639 0.000 -6.138) 6.171 6.576 ( -2.820 0.000 3.472) 4.473 6.647 ( 2.135 0.000 -2.301) 3.139 6.713 ( -1.850 0.000 3.345) 3.823 6.928 ( -1.028 0.000 0.114) 1.035 6.966 ( -2.452 0.000 4.077) 4.757 7.056 ( -0.789 0.000 -2.858) 2.965 7.057 ( 0.164 0.000 0.099) 0.192 7.112 ( 0.104 0.000 -0.953) 0.959 8.331 ( 3.563 0.000 -3.520) 5.008 8.473 ( -2.116 0.000 1.985) 2.901 8.670 ( 7.406 0.000 2.117) 7.703 8.838 ( -2.652 0.000 -0.468) 2.693 8.924 ( -6.646 0.000 -1.490) 6.811 9.186 ( 1.832 0.000 2.442) 3.053 9.393 ( 2.253 0.000 1.425) 2.666 9.446 ( 4.314 0.000 -0.330) 4.327 9.624 ( 0.638 0.000 -3.221) 3.283 9.675 ( 0.355 0.000 -0.090) 0.367 9.683 ( 0.607 0.000 -0.351) 0.701 9.726 ( -2.919 0.000 -1.408) 3.241 9.848 ( 1.540 0.000 3.871) 4.166 9.954 ( -0.039 0.000 -0.623) 0.625 10.090 ( 0.302 0.000 2.666) 2.683 10.238 ( -6.039 0.000 -3.303) 6.883 10.419 ( 0.418 0.000 -0.378) 0.563 10.423 ( 1.855 0.000 -1.157) 2.186 10.458 ( -3.362 0.000 0.071) 3.363 10.558 ( -0.713 0.000 0.832) 1.096 19.441 ( 1.173 0.000 0.120) 1.179 19.648 ( 0.332 0.000 -0.055) 0.337 19.724 ( 0.353 0.000 0.386) 0.523 19.733 ( -0.311 0.000 0.411) 0.515 19.832 ( 0.466 0.000 2.949) 2.986 19.940 ( -0.131 0.000 -4.601) 4.603 20.109 ( 6.728 0.000 5.905) 8.952 20.313 ( 1.098 0.000 -1.672) 2.000 20.856 ( -5.091 0.000 -4.932) 7.088 21.086 ( -1.911 0.000 0.844) 2.089 21.278 ( -0.957 0.000 1.766) 2.009 21.462 ( -0.099 0.000 -0.305) 0.321 21.469 ( 0.294 0.000 1.381) 1.412 21.614 ( -1.234 0.000 -0.067) 1.236 21.904 ( 0.886 0.000 -0.235) 0.917 21.985 ( 0.273 0.000 -1.322) 1.350 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.000 20.750 0.000) 20.750 0.467 ( 0.000 23.341 0.000) 23.341 0.735 ( 0.000 31.101 0.000) 31.101 1.122 ( 0.000 10.454 0.000) 10.454 1.435 ( 0.000 2.969 0.000) 2.969 1.438 ( 0.000 9.275 0.000) 9.275 1.534 ( 0.000 1.521 0.000) 1.521 1.578 ( 0.000 3.037 0.000) 3.037 1.652 ( 0.000 3.585 0.000) 3.585 1.695 ( 0.000 -3.342 0.000) 3.342 1.781 ( 0.000 3.163 0.000) 3.163 1.911 ( 0.000 3.822 0.000) 3.822 1.935 ( 0.000 -3.919 0.000) 3.919 1.999 ( 0.000 -6.091 0.000) 6.091 2.019 ( 0.000 3.902 0.000) 3.902 2.131 ( 0.000 6.358 0.000) 6.358 2.134 ( 0.000 3.522 0.000) 3.522 2.261 ( 0.000 7.157 0.000) 7.157 2.379 ( 0.000 -0.609 0.000) 0.609 2.402 ( 0.000 -3.227 0.000) 3.227 2.585 ( 0.000 1.496 0.000) 1.496 2.659 ( 0.000 -3.066 0.000) 3.066 2.694 ( 0.000 -1.214 0.000) 1.214 2.709 ( 0.000 -0.259 0.000) 0.259 2.710 ( 0.000 -1.654 0.000) 1.654 2.760 ( 0.000 2.638 0.000) 2.638 2.799 ( 0.000 1.000 0.000) 1.000 2.847 ( 0.000 -4.740 0.000) 4.740 2.862 ( 0.000 1.790 0.000) 1.790 3.021 ( 0.000 0.646 0.000) 0.646 3.045 ( 0.000 -0.796 0.000) 0.796 3.085 ( 0.000 2.330 0.000) 2.330 3.169 ( 0.000 -1.679 0.000) 1.679 3.197 ( 0.000 -1.103 0.000) 1.103 3.228 ( 0.000 0.115 0.000) 0.115 3.385 ( 0.000 3.709 0.000) 3.709 3.509 ( 0.000 3.510 0.000) 3.510 3.652 ( 0.000 -2.272 0.000) 2.272 3.711 ( 0.000 3.549 0.000) 3.549 3.896 ( 0.000 1.915 0.000) 1.915 3.968 ( 0.000 2.127 0.000) 2.127 3.986 ( 0.000 0.539 0.000) 0.539 4.063 ( 0.000 0.147 0.000) 0.147 4.159 ( 0.000 2.769 0.000) 2.769 4.354 ( 0.000 3.600 0.000) 3.600 4.521 ( 0.000 -7.639 0.000) 7.639 4.784 ( 0.000 -2.381 0.000) 2.381 4.833 ( 0.000 0.402 0.000) 0.402 4.884 ( 0.000 0.976 0.000) 0.976 5.037 ( 0.000 -3.215 0.000) 3.215 5.084 ( 0.000 -1.784 0.000) 1.784 5.116 ( 0.000 -1.801 0.000) 1.801 5.253 ( 0.000 -3.167 0.000) 3.167 5.321 ( 0.000 -4.441 0.000) 4.441 5.367 ( 0.000 0.972 0.000) 0.972 5.472 ( 0.000 3.745 0.000) 3.745 5.492 ( 0.000 -3.794 0.000) 3.794 5.547 ( 0.000 -7.310 0.000) 7.310 5.585 ( 0.000 -4.383 0.000) 4.383 5.774 ( 0.000 5.739 0.000) 5.739 5.803 ( 0.000 -3.664 0.000) 3.664 5.859 ( 0.000 0.325 0.000) 0.325 6.094 ( 0.000 -1.817 0.000) 1.817 6.367 ( 0.000 -2.942 0.000) 2.942 6.499 ( 0.000 -5.586 0.000) 5.586 6.638 ( 0.000 -0.218 0.000) 0.218 6.723 ( 0.000 0.096 0.000) 0.096 6.861 ( 0.000 4.101 0.000) 4.101 7.001 ( 0.000 -0.474 0.000) 0.474 7.090 ( 0.000 4.274 0.000) 4.274 7.115 ( 0.000 -0.673 0.000) 0.673 7.653 ( 0.000 -11.738 0.000) 11.738 8.284 ( 0.000 2.299 0.000) 2.299 8.454 ( 0.000 -2.592 0.000) 2.592 8.496 ( 0.000 0.049 0.000) 0.049 8.931 ( 0.000 1.148 0.000) 1.148 9.021 ( 0.000 -0.189 0.000) 0.189 9.099 ( 0.000 -5.482 0.000) 5.482 9.149 ( 0.000 -13.567 0.000) 13.567 9.301 ( 0.000 0.064 0.000) 0.064 9.637 ( 0.000 0.061 0.000) 0.061 9.659 ( 0.000 -0.731 0.000) 0.731 9.727 ( 0.000 4.132 0.000) 4.132 9.818 ( 0.000 -5.136 0.000) 5.136 9.909 ( 0.000 10.709 0.000) 10.709 10.009 ( 0.000 7.291 0.000) 7.291 10.186 ( 0.000 -0.104 0.000) 0.104 10.270 ( 0.000 -1.503 0.000) 1.503 10.342 ( 0.000 -1.153 0.000) 1.153 10.517 ( 0.000 5.691 0.000) 5.691 10.533 ( 0.000 -3.639 0.000) 3.639 10.607 ( 0.000 6.014 0.000) 6.014 19.500 ( 0.000 0.522 0.000) 0.522 19.563 ( 0.000 0.214 0.000) 0.214 19.668 ( 0.000 3.125 0.000) 3.125 19.742 ( 0.000 1.142 0.000) 1.142 19.797 ( 0.000 1.431 0.000) 1.431 19.798 ( 0.000 3.324 0.000) 3.324 20.119 ( 0.000 -6.734 0.000) 6.734 20.603 ( 0.000 15.167 0.000) 15.167 21.017 ( 0.000 -1.793 0.000) 1.793 21.124 ( 0.000 -5.811 0.000) 5.811 21.207 ( 0.000 -7.589 0.000) 7.589 21.413 ( 0.000 -3.135 0.000) 3.135 21.474 ( 0.000 0.010 0.000) 0.010 21.552 ( 0.000 0.137 0.000) 0.137 21.796 ( 0.000 1.626 0.000) 1.626 21.830 ( 0.000 -1.656 0.000) 1.656 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 14.486 12.763 8.716) 21.182 0.645 ( 13.299 15.897 6.890) 21.842 1.012 ( 15.840 14.514 11.569) 24.401 1.178 ( 8.644 9.134 -1.191) 12.632 1.409 ( -0.242 5.379 -2.920) 6.125 1.439 ( -1.492 7.346 1.291) 7.606 1.483 ( -2.874 4.428 -0.775) 5.335 1.538 ( -2.861 2.266 -1.237) 3.853 1.618 ( -4.998 2.642 -0.705) 5.698 1.700 ( -1.734 -3.277 3.104) 4.835 1.741 ( 0.575 1.464 -3.410) 3.755 1.907 ( 0.162 0.195 -1.936) 1.953 1.917 ( -2.741 4.190 0.855) 5.079 1.980 ( 1.085 -0.877 1.527) 2.069 2.044 ( 0.720 1.837 -1.397) 2.417 2.170 ( 3.878 2.887 -0.980) 4.932 2.192 ( 4.906 4.011 3.894) 7.438 2.266 ( 0.333 4.686 0.132) 4.700 2.377 ( -1.356 -3.087 -0.274) 3.383 2.401 ( -0.177 -2.156 -0.558) 2.234 2.571 ( -1.760 1.485 1.648) 2.831 2.646 ( -3.319 1.012 0.885) 3.580 2.684 ( 0.832 -2.616 -2.858) 3.963 2.710 ( 0.066 -0.131 0.360) 0.389 2.725 ( 1.345 -1.532 0.059) 2.040 2.770 ( 0.250 0.053 3.800) 3.809 2.810 ( -1.856 0.830 0.453) 2.083 2.826 ( 1.503 -1.474 -2.313) 3.128 2.888 ( 1.341 1.836 0.181) 2.281 2.991 ( -3.427 -1.670 -3.549) 5.209 3.028 ( -1.045 1.953 1.059) 2.455 3.073 ( -0.771 2.160 -0.615) 2.375 3.156 ( -2.625 -1.110 2.440) 3.752 3.198 ( -0.470 -0.210 -0.799) 0.950 3.240 ( 0.004 0.109 0.107) 0.153 3.318 ( -5.173 2.945 -1.241) 6.080 3.471 ( -1.677 4.549 -2.569) 5.487 3.604 ( -2.427 -1.303 0.507) 2.801 3.705 ( -1.151 3.139 0.811) 3.440 3.794 ( 0.473 4.039 -2.241) 4.644 3.886 ( -1.110 2.821 -0.976) 3.185 4.064 ( 0.496 -0.193 -0.033) 0.534 4.136 ( -1.121 -1.203 5.391) 5.637 4.201 ( -1.687 1.811 5.794) 6.300 4.378 ( 2.694 3.004 -6.782) 7.892 4.508 ( -0.554 -7.540 -1.134) 7.645 4.699 ( -6.508 -2.735 -0.333) 7.067 4.844 ( -0.404 -0.581 0.779) 1.053 4.902 ( 4.362 -2.808 0.885) 5.263 5.006 ( -3.751 -0.174 2.210) 4.357 5.043 ( -2.080 0.244 0.412) 2.135 5.124 ( 0.994 -0.358 -4.027) 4.163 5.190 ( 1.467 -0.845 -0.483) 1.761 5.343 ( -1.091 -0.106 -2.296) 2.545 5.419 ( 4.037 0.934 -2.368) 4.773 5.453 ( 3.563 -2.576 -1.088) 4.530 5.495 ( -0.880 -3.041 1.714) 3.600 5.575 ( 1.087 -6.499 2.167) 6.936 5.617 ( 2.687 -2.080 -1.792) 3.842 5.737 ( 1.578 -0.941 -4.948) 5.278 5.835 ( 2.307 0.516 2.423) 3.385 6.080 ( 0.665 -4.423 -0.478) 4.498 6.204 ( 11.966 -15.416 3.177) 19.772 6.375 ( -0.488 -4.428 2.561) 5.138 6.501 ( -0.568 -4.530 1.792) 4.904 6.651 ( 1.413 0.300 -0.447) 1.512 6.751 ( 1.943 -0.106 1.859) 2.691 6.864 ( 0.549 2.167 -0.032) 2.236 6.993 ( -0.490 -0.331 -0.488) 0.766 7.081 ( -1.796 3.123 0.977) 3.733 7.118 ( -0.111 0.766 1.281) 1.497 7.415 ( -12.332 3.507 -8.993) 15.660 8.253 ( 1.073 -1.891 -0.651) 2.270 8.476 ( -1.497 -1.628 1.059) 2.452 8.553 ( 4.370 -0.260 1.503) 4.628 8.891 ( -5.436 -2.143 -1.769) 6.105 8.970 ( 1.596 0.292 0.908) 1.859 9.122 ( -0.794 -8.896 1.836) 9.118 9.222 ( 5.555 -5.311 1.510) 7.832 9.330 ( 2.608 -1.850 -0.371) 3.218 9.546 ( 0.183 -0.265 -2.553) 2.573 9.655 ( 1.451 -0.121 -6.574) 6.733 9.726 ( -1.700 4.354 4.350) 6.385 9.762 ( -3.146 -2.551 -2.473) 4.745 9.977 ( 1.788 9.436 2.858) 10.020 10.077 ( -2.296 7.138 2.943) 8.055 10.152 ( -1.959 2.276 0.129) 3.006 10.219 ( -1.546 -3.396 0.137) 3.734 10.380 ( 3.359 0.018 -0.713) 3.434 10.490 ( -0.873 4.915 -2.097) 5.415 10.551 ( 0.990 -1.047 1.561) 2.124 10.634 ( -1.602 3.954 -0.318) 4.278 19.432 ( -0.527 1.727 -0.836) 1.990 19.605 ( -0.349 -3.323 2.025) 3.907 19.679 ( 1.226 2.399 0.753) 2.798 19.771 ( 0.681 3.079 -1.679) 3.572 19.817 ( 1.036 2.143 2.157) 3.213 19.892 ( 7.294 0.030 5.410) 9.081 20.065 ( -0.855 -0.048 -2.341) 2.493 20.430 ( -5.762 11.907 -6.977) 14.955 20.932 ( -3.255 -4.676 -8.570) 10.291 21.080 ( -5.102 -7.302 1.001) 8.964 21.228 ( 0.402 -3.974 2.873) 4.920 21.448 ( -0.824 0.465 6.326) 6.396 21.476 ( -0.266 0.501 0.248) 0.619 21.622 ( -0.563 -3.400 0.306) 3.460 21.838 ( 4.536 -1.806 -0.608) 4.920 21.944 ( 5.481 -2.419 1.401) 6.153 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 13.176 10.789 5.364) 17.854 0.989 ( 14.630 8.561 6.072) 18.006 1.178 ( -0.708 1.142 3.133) 3.409 1.280 ( -5.239 6.722 -0.482) 8.537 1.370 ( -3.027 0.687 -7.172) 7.815 1.407 ( -7.397 6.170 -1.001) 9.685 1.446 ( 0.101 1.859 3.753) 4.189 1.474 ( -0.476 -0.099 -3.343) 3.379 1.659 ( 11.055 4.290 6.134) 13.351 1.711 ( 1.069 -0.017 3.092) 3.272 1.743 ( -0.478 0.341 -0.859) 1.040 1.853 ( -0.072 0.077 -0.085) 0.135 1.975 ( 6.631 5.210 -0.582) 8.453 2.008 ( -0.044 0.816 1.539) 1.743 2.035 ( 1.399 1.481 -2.418) 3.162 2.211 ( 0.156 -0.053 0.559) 0.583 2.254 ( -0.831 1.235 0.815) 1.697 2.303 ( -5.076 -2.942 -4.283) 7.264 2.364 ( 5.558 1.666 3.265) 6.657 2.393 ( 0.466 0.633 -0.959) 1.240 2.532 ( -6.848 1.941 2.109) 7.424 2.546 ( -2.435 2.615 -3.102) 4.732 2.657 ( -2.225 3.668 -2.002) 4.734 2.691 ( -0.656 -2.011 -0.871) 2.288 2.749 ( -0.714 -0.075 2.494) 2.596 2.771 ( -0.299 2.808 0.337) 2.844 2.802 ( 1.246 -1.930 1.525) 2.757 2.852 ( 0.183 -1.793 -2.454) 3.044 2.887 ( 0.640 0.299 1.069) 1.281 2.924 ( -0.865 -0.858 -1.304) 1.784 3.023 ( -0.292 3.612 0.090) 3.625 3.059 ( -0.016 4.360 -0.526) 4.392 3.107 ( -2.557 2.423 1.158) 3.708 3.177 ( -1.844 2.214 -0.179) 2.887 3.185 ( -0.946 0.501 -1.905) 2.185 3.290 ( 0.353 1.229 0.530) 1.384 3.444 ( 0.172 2.047 -1.107) 2.333 3.608 ( 0.308 -3.445 1.414) 3.737 3.678 ( -1.547 3.897 0.576) 4.232 3.804 ( 1.000 1.382 -2.658) 3.158 3.868 ( -0.451 4.551 1.321) 4.761 4.087 ( 2.224 -0.181 -0.908) 2.409 4.132 ( -2.800 -0.521 2.916) 4.076 4.187 ( -0.959 3.331 0.758) 3.549 4.363 ( 0.173 3.398 -1.678) 3.794 4.494 ( -0.176 -6.614 -0.520) 6.637 4.593 ( -3.459 -2.970 -0.303) 4.569 4.830 ( -1.236 0.332 0.590) 1.409 4.947 ( -0.120 -3.237 1.019) 3.395 4.997 ( -1.227 -1.379 -2.506) 3.112 5.032 ( 2.792 -0.032 1.575) 3.206 5.123 ( 0.581 0.658 -0.988) 1.322 5.230 ( 1.659 -0.866 0.255) 1.889 5.306 ( -0.917 2.228 -1.105) 2.651 5.426 ( 0.235 -0.831 -2.033) 2.209 5.494 ( -0.091 -2.027 0.807) 2.184 5.557 ( 4.654 -5.604 0.278) 7.289 5.595 ( 0.216 -3.281 0.886) 3.405 5.635 ( -0.143 -3.683 -0.927) 3.801 5.744 ( 1.258 -1.949 -1.588) 2.811 5.888 ( 1.343 -4.058 1.091) 4.411 6.077 ( -0.182 -3.639 -0.208) 3.649 6.332 ( 3.395 -13.104 -1.854) 13.663 6.375 ( -1.869 -7.366 3.131) 8.219 6.505 ( -0.257 -2.084 1.152) 2.395 6.672 ( 0.914 0.617 -0.403) 1.174 6.792 ( 0.288 3.592 1.804) 4.029 6.898 ( 3.611 -2.847 -0.815) 4.670 6.981 ( -0.405 -0.286 -0.009) 0.496 7.019 ( -5.269 1.486 0.798) 5.533 7.131 ( 0.269 2.566 1.315) 2.896 7.218 ( -2.959 5.995 -4.128) 7.858 8.293 ( 3.039 -3.415 -2.031) 5.002 8.448 ( -2.283 -2.485 1.857) 3.852 8.653 ( 4.729 -2.310 1.523) 5.479 8.806 ( -2.393 -4.979 -0.275) 5.531 8.905 ( -5.410 -0.947 -1.974) 5.836 9.222 ( 5.305 2.839 4.401) 7.455 9.311 ( 2.585 -6.917 1.075) 7.462 9.361 ( 0.639 -5.094 -2.097) 5.546 9.580 ( 2.858 -4.028 0.433) 4.958 9.643 ( 0.809 -2.522 -3.677) 4.532 9.679 ( -2.403 -1.307 -1.527) 3.133 9.728 ( -1.489 4.491 2.220) 5.227 9.948 ( -3.961 4.150 1.518) 5.934 10.021 ( -1.562 3.702 -2.555) 4.761 10.170 ( 1.235 4.843 1.590) 5.245 10.236 ( 1.552 8.152 1.990) 8.533 10.429 ( 1.482 0.277 0.976) 1.797 10.457 ( -0.589 2.569 -2.422) 3.580 10.554 ( -3.811 5.770 -1.879) 7.166 10.577 ( 0.439 2.375 1.039) 2.629 19.449 ( 1.348 0.512 -0.156) 1.450 19.601 ( -0.750 -4.615 0.751) 4.735 19.709 ( 0.734 1.495 1.049) 1.968 19.764 ( 0.070 2.612 -1.363) 2.947 19.852 ( 0.618 2.387 1.838) 3.076 20.002 ( 1.728 3.322 -0.935) 3.860 20.145 ( 5.011 2.620 7.128) 9.098 20.314 ( -1.780 0.746 -5.037) 5.394 20.783 ( -4.373 -6.463 -6.658) 10.257 21.003 ( -2.877 -8.716 0.932) 9.226 21.251 ( 0.085 -1.092 1.448) 1.816 21.472 ( -0.110 0.868 -0.072) 0.878 21.476 ( 0.284 0.582 1.325) 1.475 21.599 ( -0.941 -1.568 0.069) 1.830 21.908 ( 2.087 0.335 1.501) 2.592 21.987 ( 0.404 -0.209 -1.369) 1.442 ======================= Grid point 10 (7/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 16.372 0.000) 16.372 0.889 ( 0.000 19.319 0.000) 19.319 1.102 ( 0.000 8.913 0.000) 8.913 1.325 ( 0.000 4.577 0.000) 4.577 1.515 ( 0.000 0.811 0.000) 0.811 1.530 ( 0.000 0.794 0.000) 0.794 1.563 ( 0.000 8.828 0.000) 8.828 1.663 ( 0.000 0.309 0.000) 0.309 1.689 ( 0.000 5.212 0.000) 5.212 1.748 ( 0.000 2.501 0.000) 2.501 1.863 ( 0.000 -6.131 0.000) 6.131 1.880 ( 0.000 5.875 0.000) 5.875 1.889 ( 0.000 1.558 0.000) 1.558 1.970 ( 0.000 1.346 0.000) 1.346 2.129 ( 0.000 6.647 0.000) 6.647 2.226 ( 0.000 2.743 0.000) 2.743 2.254 ( 0.000 8.250 0.000) 8.250 2.327 ( 0.000 -1.920 0.000) 1.920 2.331 ( 0.000 -3.598 0.000) 3.598 2.417 ( 0.000 6.659 0.000) 6.659 2.588 ( 0.000 -5.127 0.000) 5.127 2.597 ( 0.000 -1.348 0.000) 1.348 2.617 ( 0.000 -8.810 0.000) 8.810 2.692 ( 0.000 1.425 0.000) 1.425 2.738 ( 0.000 4.467 0.000) 4.467 2.789 ( 0.000 0.213 0.000) 0.213 2.792 ( 0.000 0.563 0.000) 0.563 2.823 ( 0.000 1.212 0.000) 1.212 2.906 ( 0.000 1.450 0.000) 1.450 3.018 ( 0.000 -0.668 0.000) 0.668 3.064 ( 0.000 -0.302 0.000) 0.302 3.105 ( 0.000 1.150 0.000) 1.150 3.163 ( 0.000 -2.917 0.000) 2.917 3.239 ( 0.000 1.869 0.000) 1.869 3.251 ( 0.000 12.014 0.000) 12.014 3.402 ( 0.000 -0.830 0.000) 0.830 3.601 ( 0.000 4.606 0.000) 4.606 3.632 ( 0.000 1.823 0.000) 1.823 3.845 ( 0.000 10.031 0.000) 10.031 3.932 ( 0.000 2.474 0.000) 2.474 4.002 ( 0.000 0.279 0.000) 0.279 4.034 ( 0.000 4.071 0.000) 4.071 4.095 ( 0.000 4.422 0.000) 4.422 4.277 ( 0.000 9.704 0.000) 9.704 4.382 ( 0.000 -6.367 0.000) 6.367 4.437 ( 0.000 4.362 0.000) 4.362 4.698 ( 0.000 -6.587 0.000) 6.587 4.813 ( 0.000 -2.794 0.000) 2.794 4.887 ( 0.000 -0.486 0.000) 0.486 4.945 ( 0.000 -6.542 0.000) 6.542 5.034 ( 0.000 -2.585 0.000) 2.585 5.050 ( 0.000 -4.891 0.000) 4.891 5.188 ( 0.000 -3.659 0.000) 3.659 5.205 ( 0.000 -7.979 0.000) 7.979 5.323 ( 0.000 -5.192 0.000) 5.192 5.353 ( 0.000 -8.947 0.000) 8.947 5.484 ( 0.000 2.714 0.000) 2.714 5.497 ( 0.000 -3.935 0.000) 3.935 5.576 ( 0.000 4.346 0.000) 4.346 5.658 ( 0.000 -8.613 0.000) 8.613 5.850 ( 0.000 -1.313 0.000) 1.313 5.901 ( 0.000 4.155 0.000) 4.155 6.097 ( 0.000 2.708 0.000) 2.708 6.258 ( 0.000 -4.552 0.000) 4.552 6.489 ( 0.000 2.098 0.000) 2.098 6.634 ( 0.000 -0.384 0.000) 0.384 6.690 ( 0.000 -3.572 0.000) 3.572 6.916 ( 0.000 1.672 0.000) 1.672 6.986 ( 0.000 -1.024 0.000) 1.024 7.085 ( 0.000 -3.040 0.000) 3.040 7.173 ( 0.000 3.332 0.000) 3.332 7.365 ( 0.000 -16.123 0.000) 16.123 8.326 ( 0.000 1.587 0.000) 1.587 8.384 ( 0.000 -4.309 0.000) 4.309 8.494 ( 0.000 -0.058 0.000) 0.058 8.815 ( 0.000 -12.706 0.000) 12.706 8.999 ( 0.000 1.305 0.000) 1.305 9.018 ( 0.000 -2.128 0.000) 2.128 9.044 ( 0.000 0.114 0.000) 0.114 9.265 ( 0.000 -4.182 0.000) 4.182 9.630 ( 0.000 -1.240 0.000) 1.240 9.661 ( 0.000 2.147 0.000) 2.147 9.748 ( 0.000 -0.891 0.000) 0.891 9.823 ( 0.000 5.081 0.000) 5.081 10.084 ( 0.000 6.929 0.000) 6.929 10.119 ( 0.000 3.005 0.000) 3.005 10.189 ( 0.000 1.609 0.000) 1.609 10.280 ( 0.000 -6.106 0.000) 6.106 10.370 ( 0.000 9.184 0.000) 9.184 10.470 ( 0.000 -1.276 0.000) 1.276 10.639 ( 0.000 5.789 0.000) 5.789 10.650 ( 0.000 -1.284 0.000) 1.284 19.522 ( 0.000 1.865 0.000) 1.865 19.573 ( 0.000 0.871 0.000) 0.871 19.746 ( 0.000 4.372 0.000) 4.372 19.793 ( 0.000 3.710 0.000) 3.710 19.836 ( 0.000 2.605 0.000) 2.605 19.882 ( 0.000 5.055 0.000) 5.055 20.041 ( 0.000 -1.408 0.000) 1.408 20.823 ( 0.000 3.823 0.000) 3.823 20.902 ( 0.000 -15.240 0.000) 15.240 21.011 ( 0.000 4.301 0.000) 4.301 21.071 ( 0.000 -7.153 0.000) 7.153 21.364 ( 0.000 -2.176 0.000) 2.176 21.478 ( 0.000 0.421 0.000) 0.421 21.531 ( 0.000 -1.650 0.000) 1.650 21.802 ( 0.000 -0.883 0.000) 0.883 21.833 ( 0.000 1.738 0.000) 1.738 ======================= Grid point 11 (8/65) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 7.939 10.574 3.532) 13.686 0.971 ( 6.390 15.124 4.935) 17.144 1.164 ( 2.725 4.203 0.415) 5.026 1.361 ( 2.503 2.173 -0.492) 3.351 1.446 ( -2.505 -1.837 -4.668) 5.607 1.546 ( -0.312 4.059 -0.915) 4.172 1.570 ( 2.760 8.860 -1.240) 9.362 1.632 ( -3.465 5.273 -1.258) 6.433 1.687 ( -1.723 3.306 2.876) 4.709 1.742 ( -0.104 1.155 -1.539) 1.927 1.784 ( -3.131 7.058 0.886) 7.772 1.842 ( -0.952 -4.297 -1.065) 4.528 1.957 ( 2.404 0.497 1.025) 2.660 2.023 ( 3.754 1.330 -0.762) 4.054 2.103 ( -2.100 5.206 0.193) 5.617 2.231 ( -0.528 0.339 -0.341) 0.715 2.274 ( -2.110 -2.354 -0.877) 3.281 2.302 ( 3.065 6.838 3.527) 8.282 2.359 ( 0.205 0.129 1.115) 1.141 2.412 ( 0.691 5.133 -1.506) 5.394 2.574 ( -2.338 -1.862 3.046) 4.267 2.615 ( 1.782 -4.709 -2.399) 5.578 2.625 ( 1.465 -6.789 1.170) 7.043 2.706 ( -2.245 3.154 3.097) 4.958 2.721 ( -0.644 1.042 -0.784) 1.455 2.769 ( -0.072 1.582 1.720) 2.338 2.800 ( 1.450 -0.886 -2.972) 3.423 2.862 ( 0.495 2.601 0.158) 2.652 2.901 ( 0.685 -0.964 -1.339) 1.787 2.959 ( -4.056 -0.922 -3.689) 5.560 3.069 ( 0.656 1.684 1.480) 2.336 3.095 ( -0.505 1.116 -0.137) 1.232 3.155 ( -0.285 -2.046 -0.445) 2.113 3.239 ( -1.090 1.105 -0.762) 1.729 3.309 ( 3.307 12.238 3.017) 13.031 3.362 ( -1.774 1.584 -0.954) 2.563 3.562 ( -2.503 4.450 -1.409) 5.297 3.617 ( -3.199 4.472 0.198) 5.502 3.836 ( -0.863 9.810 0.276) 9.852 3.866 ( -0.852 3.826 -3.768) 5.437 3.973 ( -0.824 5.090 1.692) 5.427 4.078 ( -1.096 2.307 1.730) 3.086 4.117 ( 0.766 0.215 3.365) 3.458 4.296 ( 0.527 7.524 0.716) 7.576 4.367 ( -0.358 -6.265 -0.132) 6.277 4.449 ( 1.810 3.396 -4.362) 5.817 4.615 ( -6.262 -5.392 -0.401) 8.273 4.810 ( -2.979 -2.598 2.186) 4.517 4.848 ( 2.186 -2.709 -0.233) 3.489 4.981 ( -0.986 -2.204 -2.339) 3.362 5.040 ( -2.061 -1.413 4.015) 4.729 5.054 ( 4.623 -5.519 -2.809) 7.728 5.191 ( 1.131 -0.439 0.369) 1.268 5.267 ( 4.295 -8.539 -0.524) 9.572 5.318 ( 1.839 -6.756 -1.830) 7.237 5.385 ( 1.094 -8.229 2.602) 8.700 5.476 ( -0.105 1.857 -0.845) 2.043 5.534 ( -2.965 2.329 1.202) 3.958 5.547 ( 2.771 -3.813 -0.783) 4.778 5.674 ( 2.575 -4.775 -3.467) 6.438 5.854 ( -1.087 -0.094 1.658) 1.985 5.960 ( 3.496 -4.338 0.757) 5.622 6.108 ( 1.278 1.244 1.429) 2.285 6.260 ( -0.559 -4.303 1.593) 4.623 6.496 ( 0.518 1.777 0.360) 1.886 6.648 ( 1.039 -0.798 0.348) 1.356 6.704 ( 1.438 -4.431 0.805) 4.728 6.907 ( -0.150 1.539 -1.923) 2.467 6.984 ( -0.157 -0.668 -0.266) 0.736 7.060 ( -3.213 -4.505 0.550) 5.560 7.176 ( 0.176 2.378 -0.019) 2.385 7.316 ( -2.507 -9.193 -3.605) 10.188 8.226 ( -3.515 -0.949 0.056) 3.641 8.426 ( -1.788 -3.721 1.155) 4.287 8.523 ( 2.256 -1.901 1.768) 3.440 8.785 ( -3.454 -10.715 -2.100) 11.452 8.901 ( -3.237 -0.437 -1.704) 3.684 9.085 ( 5.840 1.603 2.192) 6.441 9.145 ( 5.690 -2.440 0.951) 6.264 9.272 ( 1.631 -4.669 -1.387) 5.137 9.554 ( -3.610 1.367 -0.266) 3.869 9.647 ( 1.111 0.244 -6.278) 6.380 9.717 ( -2.268 -0.986 -3.237) 4.073 9.827 ( -2.036 4.923 4.514) 6.982 10.090 ( -3.766 2.258 3.343) 5.519 10.163 ( -2.245 2.378 -1.880) 3.772 10.214 ( 3.743 4.924 3.316) 7.018 10.276 ( 2.900 2.010 4.838) 5.988 10.394 ( 1.832 4.243 -0.486) 4.647 10.528 ( 3.244 0.473 2.046) 3.864 10.622 ( 0.255 5.911 -2.536) 6.437 10.654 ( 0.163 -1.344 -1.587) 2.086 19.459 ( -2.533 1.304 -1.025) 3.028 19.578 ( -2.510 -0.248 2.230) 3.366 19.747 ( 0.581 4.200 0.198) 4.244 19.841 ( 0.711 3.783 -0.510) 3.883 19.896 ( 2.272 5.766 1.682) 6.421 19.907 ( 5.664 1.880 4.625) 7.550 20.035 ( 0.882 -1.616 1.704) 2.509 20.606 ( -10.881 4.304 -11.466) 16.383 20.834 ( -4.595 -7.377 -9.925) 13.193 20.865 ( -5.103 -11.359 -3.623) 12.969 21.196 ( 3.571 1.066 5.231) 6.423 21.452 ( 0.944 -0.402 6.908) 6.984 21.485 ( 0.658 0.418 -0.472) 0.911 21.545 ( 1.019 -3.765 0.109) 3.902 21.828 ( 3.464 0.316 1.393) 3.747 21.911 ( 4.326 -1.051 2.659) 5.186 ======================= Grid point 12 (9/65) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 9.076 1.972 5.022) 10.559 1.159 ( 7.258 5.561 5.775) 10.815 1.194 ( 1.453 2.788 1.187) 3.360 1.327 ( -2.511 -1.794 -5.170) 6.021 1.375 ( -1.972 1.601 -4.276) 4.974 1.494 ( -5.753 4.865 -0.394) 7.545 1.543 ( 0.784 7.140 -1.426) 7.323 1.595 ( -2.749 7.905 -1.051) 8.435 1.685 ( -0.360 0.590 1.307) 1.479 1.742 ( -0.393 -0.163 -1.058) 1.141 1.769 ( -0.086 3.236 2.008) 3.810 1.865 ( 2.995 1.128 2.159) 3.861 1.999 ( 1.601 -1.502 -1.310) 2.556 2.064 ( 0.959 1.625 -1.226) 2.250 2.072 ( 0.499 3.489 -1.601) 3.871 2.203 ( -0.297 -1.322 1.863) 2.304 2.264 ( -0.439 0.420 0.461) 0.763 2.317 ( -2.566 2.927 -1.985) 4.369 2.415 ( 4.809 1.828 1.235) 5.291 2.449 ( 2.758 4.436 0.801) 5.284 2.540 ( -3.623 -1.215 4.214) 5.688 2.595 ( -4.089 2.061 -3.068) 5.512 2.668 ( 1.064 0.444 1.346) 1.772 2.675 ( 2.381 -5.054 -0.293) 5.594 2.730 ( -0.051 -2.502 3.051) 3.946 2.783 ( -1.047 -3.007 -2.561) 4.086 2.796 ( 0.583 3.350 0.641) 3.460 2.811 ( -4.213 1.483 -1.961) 4.878 2.874 ( -0.624 -0.587 -1.430) 1.667 2.908 ( 0.272 -0.114 -0.997) 1.040 3.089 ( 0.426 1.645 -0.108) 1.703 3.116 ( 1.899 2.037 1.028) 2.968 3.146 ( -0.780 -0.609 0.443) 1.085 3.180 ( -2.096 0.503 -2.317) 3.165 3.353 ( -0.036 5.908 2.294) 6.338 3.386 ( 2.246 15.943 -0.047) 16.100 3.509 ( -1.646 4.406 -0.771) 4.766 3.564 ( -1.432 1.290 0.109) 1.930 3.821 ( 0.711 8.659 -1.950) 8.904 3.841 ( -1.909 4.947 0.998) 5.395 3.998 ( 1.413 8.087 1.244) 8.304 4.085 ( 0.374 -0.012 2.064) 2.097 4.119 ( -1.186 -0.785 -0.876) 1.670 4.290 ( -0.773 7.108 0.222) 7.153 4.378 ( 0.981 -5.042 -0.131) 5.138 4.436 ( -0.137 3.140 -1.359) 3.424 4.517 ( -3.168 -3.746 -0.141) 4.908 4.791 ( -1.083 -3.552 1.547) 4.023 4.871 ( -0.375 -4.235 0.152) 4.254 4.966 ( 2.524 -1.255 -4.069) 4.949 5.030 ( -1.504 -0.450 2.913) 3.309 5.107 ( 1.934 -2.382 -0.831) 3.179 5.216 ( 0.875 -1.420 0.307) 1.696 5.322 ( 0.960 -1.372 -0.737) 1.829 5.357 ( 2.596 -11.353 -0.225) 11.648 5.411 ( 0.150 -7.130 1.759) 7.346 5.447 ( -0.741 0.880 -1.769) 2.110 5.527 ( -0.750 -2.705 4.157) 5.016 5.565 ( 0.802 -3.133 -3.386) 4.682 5.697 ( 1.624 -2.423 -1.280) 3.185 5.838 ( -0.846 -0.537 0.047) 1.003 5.990 ( 0.103 -5.299 0.253) 5.306 6.157 ( 1.728 -3.355 1.007) 3.906 6.255 ( -1.022 -3.864 1.037) 4.129 6.509 ( 0.365 1.116 0.263) 1.203 6.664 ( 0.418 -1.486 -0.036) 1.544 6.763 ( 3.079 -6.427 3.043) 7.749 6.869 ( -1.936 -0.866 -4.317) 4.810 6.977 ( -0.269 -0.659 -0.144) 0.727 6.991 ( -2.889 -3.130 0.585) 4.300 7.175 ( 0.017 0.649 -0.279) 0.707 7.268 ( -0.545 -0.152 -0.954) 1.109 8.221 ( 1.866 -3.474 -0.495) 3.975 8.376 ( -3.372 -4.854 1.336) 6.060 8.581 ( 2.982 -4.529 1.486) 5.622 8.673 ( -5.131 -6.965 -2.266) 8.943 8.882 ( 0.354 -1.048 -0.152) 1.117 9.182 ( 2.335 -2.234 1.008) 3.386 9.224 ( 1.206 -6.297 -0.830) 6.465 9.340 ( 5.047 0.902 1.200) 5.266 9.537 ( 1.183 1.077 1.056) 1.917 9.602 ( -1.912 -0.269 -3.418) 3.926 9.664 ( -0.367 -0.667 -1.932) 2.077 9.811 ( -2.389 3.093 2.207) 4.488 10.008 ( -4.506 2.715 2.056) 5.648 10.078 ( -1.681 3.162 -4.131) 5.467 10.330 ( 3.354 7.466 4.614) 9.396 10.388 ( 1.910 7.110 1.141) 7.450 10.425 ( 2.422 -0.460 3.759) 4.495 10.523 ( -1.960 3.871 -3.222) 5.404 10.620 ( -1.331 1.188 -2.754) 3.281 10.654 ( 1.897 4.870 0.631) 5.264 19.449 ( 1.772 -0.511 -0.819) 2.018 19.528 ( -3.723 -2.703 1.701) 4.905 19.765 ( 0.672 3.691 0.642) 3.806 19.817 ( -0.855 2.722 -1.708) 3.325 19.939 ( 0.314 6.396 1.283) 6.531 20.049 ( 5.784 1.925 2.774) 6.698 20.168 ( 5.542 0.105 10.199) 11.608 20.344 ( -7.285 1.407 -10.398) 12.774 20.643 ( -4.837 -7.475 -9.933) 13.339 20.783 ( -2.711 -12.488 0.731) 12.800 21.263 ( 0.969 2.168 1.594) 2.860 21.488 ( -0.326 0.617 1.546) 1.696 21.489 ( 0.534 0.718 -0.223) 0.922 21.553 ( -0.067 -3.076 0.160) 3.080 21.913 ( 2.474 0.169 2.991) 3.885 21.972 ( 0.998 -1.162 -0.657) 1.667 ======================= Grid point 15 (10/65) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 9.018 0.000) 9.018 1.170 ( 0.000 -0.451 0.000) 0.451 1.187 ( 0.000 10.889 0.000) 10.889 1.372 ( 0.000 1.832 0.000) 1.832 1.497 ( 0.000 -2.283 0.000) 2.283 1.520 ( 0.000 -0.351 0.000) 0.351 1.664 ( 0.000 1.179 0.000) 1.179 1.714 ( 0.000 -1.296 0.000) 1.296 1.757 ( 0.000 -3.318 0.000) 3.318 1.758 ( 0.000 6.066 0.000) 6.066 1.803 ( 0.000 5.900 0.000) 5.900 1.932 ( 0.000 -2.318 0.000) 2.318 2.001 ( 0.000 6.223 0.000) 6.223 2.017 ( 0.000 6.337 0.000) 6.337 2.223 ( 0.000 2.054 0.000) 2.054 2.237 ( 0.000 -1.718 0.000) 1.718 2.251 ( 0.000 -3.145 0.000) 3.145 2.319 ( 0.000 1.594 0.000) 1.594 2.371 ( 0.000 0.345 0.000) 0.345 2.417 ( 0.000 -9.556 0.000) 9.556 2.495 ( 0.000 -4.172 0.000) 4.172 2.524 ( 0.000 -4.256 0.000) 4.256 2.543 ( 0.000 5.445 0.000) 5.445 2.712 ( 0.000 -3.140 0.000) 3.140 2.805 ( 0.000 1.236 0.000) 1.236 2.805 ( 0.000 0.930 0.000) 0.930 2.837 ( 0.000 4.636 0.000) 4.636 2.872 ( 0.000 4.419 0.000) 4.419 2.946 ( 0.000 5.622 0.000) 5.622 3.025 ( 0.000 -2.249 0.000) 2.249 3.026 ( 0.000 0.235 0.000) 0.235 3.102 ( 0.000 -1.295 0.000) 1.295 3.109 ( 0.000 -1.779 0.000) 1.779 3.294 ( 0.000 -5.844 0.000) 5.844 3.326 ( 0.000 7.347 0.000) 7.347 3.605 ( 0.000 3.208 0.000) 3.208 3.673 ( 0.000 14.631 0.000) 14.631 3.729 ( 0.000 6.909 0.000) 6.909 3.969 ( 0.000 -2.838 0.000) 2.838 4.031 ( 0.000 6.897 0.000) 6.897 4.046 ( 0.000 7.605 0.000) 7.605 4.103 ( 0.000 3.237 0.000) 3.237 4.268 ( 0.000 8.185 0.000) 8.185 4.292 ( 0.000 2.951 0.000) 2.951 4.454 ( 0.000 -2.338 0.000) 2.338 4.506 ( 0.000 7.738 0.000) 7.738 4.591 ( 0.000 -1.322 0.000) 1.322 4.716 ( 0.000 -6.872 0.000) 6.872 4.813 ( 0.000 -3.368 0.000) 3.368 4.865 ( 0.000 -3.434 0.000) 3.434 4.951 ( 0.000 -2.798 0.000) 2.798 4.996 ( 0.000 -6.671 0.000) 6.671 5.023 ( 0.000 -5.121 0.000) 5.121 5.105 ( 0.000 -5.175 0.000) 5.175 5.200 ( 0.000 -6.976 0.000) 6.976 5.204 ( 0.000 -6.519 0.000) 6.519 5.440 ( 0.000 -1.714 0.000) 1.714 5.485 ( 0.000 -4.528 0.000) 4.528 5.577 ( 0.000 2.811 0.000) 2.811 5.645 ( 0.000 1.957 0.000) 1.957 5.825 ( 0.000 -0.311 0.000) 0.311 5.916 ( 0.000 -2.008 0.000) 2.008 6.188 ( 0.000 5.666 0.000) 5.666 6.240 ( 0.000 1.565 0.000) 1.565 6.530 ( 0.000 1.903 0.000) 1.903 6.600 ( 0.000 -3.270 0.000) 3.270 6.625 ( 0.000 -1.523 0.000) 1.523 6.906 ( 0.000 -12.473 0.000) 12.473 6.946 ( 0.000 -1.526 0.000) 1.526 6.966 ( 0.000 -0.882 0.000) 0.882 7.163 ( 0.000 -2.756 0.000) 2.756 7.200 ( 0.000 -0.550 0.000) 0.550 8.313 ( 0.000 -2.195 0.000) 2.195 8.336 ( 0.000 -0.716 0.000) 0.716 8.499 ( 0.000 0.631 0.000) 0.631 8.609 ( 0.000 -7.484 0.000) 7.484 9.013 ( 0.000 0.997 0.000) 0.997 9.033 ( 0.000 1.878 0.000) 1.878 9.046 ( 0.000 -0.105 0.000) 0.105 9.162 ( 0.000 -5.341 0.000) 5.341 9.662 ( 0.000 4.402 0.000) 4.402 9.707 ( 0.000 2.244 0.000) 2.244 9.753 ( 0.000 0.677 0.000) 0.677 9.889 ( 0.000 0.048 0.000) 0.048 10.143 ( 0.000 0.100 0.000) 0.100 10.147 ( 0.000 -4.805 0.000) 4.805 10.182 ( 0.000 3.176 0.000) 3.176 10.225 ( 0.000 1.241 0.000) 1.241 10.472 ( 0.000 0.841 0.000) 0.841 10.536 ( 0.000 3.685 0.000) 3.685 10.604 ( 0.000 0.630 0.000) 0.630 10.717 ( 0.000 1.735 0.000) 1.735 19.566 ( 0.000 2.364 0.000) 2.364 19.593 ( 0.000 0.934 0.000) 0.934 19.814 ( 0.000 2.341 0.000) 2.341 19.848 ( 0.000 1.104 0.000) 1.104 19.906 ( 0.000 4.477 0.000) 4.477 19.977 ( 0.000 3.361 0.000) 3.361 20.081 ( 0.000 6.661 0.000) 6.661 20.587 ( 0.000 -16.318 0.000) 16.318 20.796 ( 0.000 -2.422 0.000) 2.422 20.921 ( 0.000 -7.692 0.000) 7.692 21.153 ( 0.000 7.201 0.000) 7.201 21.322 ( 0.000 -2.347 0.000) 2.347 21.487 ( 0.000 0.372 0.000) 0.372 21.503 ( 0.000 -1.045 0.000) 1.045 21.805 ( 0.000 1.222 0.000) 1.222 21.852 ( 0.000 0.106 0.000) 0.106 ======================= Grid point 16 (11/65) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 2.719 7.367 -2.164) 8.145 1.143 ( 0.371 2.136 -0.100) 2.171 1.218 ( 0.439 1.941 0.646) 2.092 1.351 ( -2.827 -3.487 -4.102) 6.081 1.464 ( 2.678 5.167 -4.867) 7.587 1.568 ( 1.416 -0.351 -0.296) 1.489 1.668 ( 0.723 2.990 0.483) 3.114 1.726 ( -0.321 1.594 -0.833) 1.827 1.757 ( 0.299 -1.653 0.130) 1.685 1.789 ( 2.113 5.165 1.872) 5.886 1.811 ( -0.698 5.143 2.553) 5.784 1.919 ( -4.568 5.738 -1.826) 7.558 1.944 ( 1.104 -1.739 -2.015) 2.882 2.050 ( 2.524 3.652 0.843) 4.518 2.170 ( -2.986 -0.481 -2.736) 4.079 2.206 ( -3.069 0.605 1.966) 3.694 2.262 ( 0.565 -0.593 0.663) 1.054 2.339 ( 0.065 -2.752 0.292) 2.768 2.360 ( 1.924 -2.295 0.706) 3.077 2.462 ( 2.324 -7.752 -0.767) 8.129 2.502 ( 0.444 -2.005 -0.159) 2.060 2.523 ( -0.460 2.896 -0.302) 2.948 2.535 ( 0.312 -2.677 1.307) 2.995 2.682 ( -2.931 -4.280 0.068) 5.188 2.772 ( -3.192 2.364 -0.805) 4.053 2.800 ( -2.175 1.505 0.595) 2.711 2.847 ( 1.143 2.012 2.038) 3.084 2.891 ( -0.460 1.102 1.515) 1.929 2.929 ( -1.486 2.911 -1.664) 3.667 2.962 ( -0.199 3.302 -3.613) 4.899 3.085 ( 3.036 0.174 -0.447) 3.074 3.100 ( -0.809 -0.264 1.794) 1.986 3.108 ( 0.742 -1.679 -1.183) 2.184 3.258 ( -2.763 -0.964 0.736) 3.018 3.390 ( 3.507 4.023 2.720) 5.990 3.568 ( -2.017 5.930 -0.398) 6.276 3.663 ( -1.169 8.697 1.993) 8.999 3.767 ( 1.344 9.818 -1.698) 10.054 3.947 ( -1.645 0.690 -0.149) 1.790 4.013 ( -0.147 5.500 -0.461) 5.521 4.042 ( -0.259 5.764 -0.618) 5.803 4.129 ( 1.451 2.908 -0.285) 3.262 4.236 ( -4.227 9.521 1.780) 10.568 4.277 ( 0.761 0.492 0.756) 1.181 4.429 ( -2.294 -2.673 0.567) 3.567 4.467 ( -3.389 4.192 -0.241) 5.396 4.577 ( -0.085 2.465 -1.321) 2.797 4.738 ( 0.610 -6.193 -0.674) 6.259 4.795 ( -0.580 -1.587 3.080) 3.513 4.902 ( 1.741 -4.803 -4.317) 6.689 4.953 ( 3.945 -3.780 -1.643) 5.705 5.014 ( 1.225 -0.319 0.304) 1.301 5.078 ( 1.615 -8.857 5.665) 10.637 5.147 ( 2.152 -4.922 1.762) 5.654 5.209 ( 1.656 -6.270 -0.704) 6.523 5.229 ( 2.519 -4.671 0.206) 5.311 5.466 ( 2.285 -1.614 -0.428) 2.830 5.497 ( 1.240 -2.485 -0.652) 2.852 5.593 ( -2.555 2.479 0.950) 3.684 5.621 ( 1.524 0.576 -1.936) 2.530 5.825 ( -0.113 -1.210 1.109) 1.645 5.911 ( -0.217 -2.678 -0.689) 2.773 6.176 ( -1.123 4.844 0.489) 4.996 6.235 ( -0.670 0.767 0.295) 1.060 6.528 ( -0.208 1.256 -0.148) 1.282 6.606 ( 0.770 -3.527 -0.101) 3.611 6.621 ( -0.303 -2.378 -0.207) 2.406 6.859 ( -3.734 -11.985 -2.095) 12.726 6.946 ( 0.335 -0.146 -0.378) 0.526 6.972 ( 0.430 -0.829 -0.083) 0.938 7.163 ( 0.229 -1.604 -0.431) 1.677 7.215 ( 0.920 -1.986 0.818) 2.337 8.219 ( -4.851 0.497 -0.295) 4.886 8.338 ( -3.000 -4.890 0.782) 5.790 8.503 ( -0.090 -0.006 0.846) 0.851 8.607 ( -0.623 -6.605 -0.766) 6.678 8.934 ( -2.908 3.139 -2.862) 5.148 9.087 ( 3.077 -2.268 -1.832) 4.239 9.123 ( 4.545 -0.025 -0.341) 4.558 9.177 ( 4.811 -3.720 -0.600) 6.111 9.620 ( -3.450 4.793 1.035) 5.995 9.676 ( 0.229 2.796 -4.047) 4.924 9.706 ( -2.616 -0.578 -4.052) 4.857 9.874 ( -3.658 -1.416 4.308) 5.826 10.108 ( -3.831 0.955 2.547) 4.698 10.192 ( -1.588 -0.428 -1.084) 1.969 10.262 ( 6.978 1.067 6.398) 9.527 10.295 ( 3.926 1.992 5.993) 7.436 10.514 ( 2.952 3.050 -0.132) 4.247 10.550 ( 2.929 1.807 -0.163) 3.446 10.618 ( 0.838 0.390 -0.558) 1.080 10.705 ( 0.773 1.961 -3.076) 3.729 19.491 ( -4.560 2.059 -0.192) 5.007 19.569 ( -4.601 -1.088 1.757) 5.044 19.834 ( 0.012 4.513 1.405) 4.726 19.916 ( 2.258 3.748 -0.161) 4.378 19.936 ( 2.913 0.643 3.810) 4.839 19.989 ( 3.475 0.352 2.409) 4.243 20.073 ( -0.533 8.375 1.733) 8.569 20.542 ( -5.953 -13.051 1.274) 14.401 20.649 ( -4.947 -2.312 -13.796) 14.838 20.744 ( -6.336 -5.438 -15.851) 17.916 21.257 ( 3.517 4.304 5.462) 7.793 21.414 ( 3.100 -3.333 6.673) 8.078 21.493 ( 0.735 0.250 -0.575) 0.967 21.500 ( 0.014 -0.872 -0.575) 1.045 21.844 ( 2.632 1.299 2.950) 4.161 21.896 ( 2.643 -0.817 2.672) 3.846 ======================= Grid point 17 (12/65) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 3.835 1.729 0.450) 4.230 1.172 ( 2.238 -0.547 2.028) 3.070 1.225 ( -0.014 -0.770 -0.268) 0.816 1.265 ( -1.930 -3.727 -4.463) 6.126 1.479 ( 3.074 5.696 -1.963) 6.764 1.557 ( -3.336 0.669 -0.091) 3.403 1.665 ( 0.210 4.768 -1.412) 4.977 1.710 ( -0.054 3.624 -0.854) 3.723 1.744 ( -0.212 4.415 -0.524) 4.451 1.769 ( -1.541 5.214 -0.506) 5.460 1.806 ( -5.174 0.920 0.118) 5.256 1.898 ( 2.418 2.182 2.538) 4.129 1.958 ( 1.740 -2.162 -2.494) 3.731 2.064 ( -0.551 -0.516 -0.409) 0.859 2.159 ( -0.450 4.205 1.040) 4.355 2.200 ( 3.129 1.444 2.098) 4.034 2.274 ( -0.007 0.076 0.647) 0.651 2.337 ( -1.706 -1.565 -1.565) 2.795 2.403 ( 3.694 -2.372 -1.000) 4.502 2.475 ( -2.980 -2.779 2.267) 4.663 2.518 ( 4.745 -2.406 0.121) 5.321 2.545 ( -0.041 -3.513 0.081) 3.514 2.556 ( 2.116 -4.937 -0.516) 5.396 2.626 ( -3.571 -5.522 0.525) 6.597 2.683 ( -2.734 1.415 -0.841) 3.191 2.736 ( -5.024 -1.254 -0.321) 5.188 2.850 ( -1.635 1.249 0.164) 2.064 2.882 ( 0.421 1.684 1.646) 2.392 2.900 ( -0.161 1.090 -1.852) 2.155 2.974 ( 1.138 5.596 -0.623) 5.745 3.100 ( 0.152 0.274 0.232) 0.390 3.110 ( 0.452 0.198 -0.106) 0.505 3.138 ( 1.725 -0.003 -0.207) 1.738 3.213 ( -1.892 1.746 0.218) 2.584 3.465 ( 1.995 4.859 1.484) 5.458 3.549 ( -0.568 2.711 0.945) 2.927 3.652 ( -1.083 9.088 0.883) 9.194 3.745 ( -0.745 11.838 -1.640) 11.975 3.929 ( -0.288 3.977 -0.080) 3.988 4.009 ( -0.338 1.627 0.190) 1.672 4.045 ( 0.497 1.623 0.038) 1.698 4.120 ( -1.105 5.107 -0.702) 5.272 4.219 ( 0.361 10.729 0.950) 10.777 4.310 ( 1.438 -1.100 0.854) 2.002 4.395 ( -1.333 -4.036 -0.065) 4.251 4.415 ( -1.606 3.678 0.120) 4.015 4.569 ( 0.036 6.380 -0.744) 6.424 4.731 ( -0.535 -3.403 0.431) 3.472 4.787 ( -1.148 -2.765 0.395) 3.020 4.938 ( 2.773 -1.821 -1.932) 3.839 5.001 ( 2.772 -3.393 -0.370) 4.397 5.057 ( 1.588 -1.844 -1.184) 2.706 5.112 ( -0.531 -9.741 2.968) 10.197 5.172 ( -0.964 -4.805 1.996) 5.291 5.244 ( 1.513 -5.739 0.034) 5.935 5.286 ( 2.304 -2.207 0.035) 3.190 5.495 ( 0.532 0.311 1.143) 1.298 5.514 ( 1.268 -1.326 -2.805) 3.352 5.519 ( -2.736 2.548 -0.029) 3.739 5.649 ( 0.859 -2.819 -0.577) 3.003 5.840 ( 0.780 0.113 0.558) 0.965 5.900 ( -0.643 -3.415 0.061) 3.475 6.168 ( -0.096 2.859 0.625) 2.928 6.221 ( -0.839 -0.273 0.068) 0.885 6.523 ( -0.133 0.361 -0.102) 0.398 6.615 ( -0.094 -3.345 -0.186) 3.351 6.628 ( 1.201 -5.531 0.434) 5.677 6.766 ( -3.263 -9.011 -1.856) 9.762 6.952 ( 0.484 0.324 -0.294) 0.652 6.976 ( 0.039 -0.338 0.006) 0.340 7.164 ( 0.111 -0.689 -0.188) 0.723 7.235 ( 0.461 -2.863 0.477) 2.939 8.173 ( -0.105 -1.128 -0.177) 1.146 8.271 ( -3.438 -5.394 0.464) 6.413 8.515 ( 0.902 -1.660 0.893) 2.089 8.565 ( -2.406 -3.963 -1.075) 4.759 8.895 ( 0.017 2.529 -0.984) 2.713 9.089 ( 0.027 -6.599 -1.709) 6.817 9.186 ( 2.511 1.640 -0.426) 3.029 9.302 ( 4.963 -3.401 0.215) 6.020 9.594 ( 0.469 1.913 -1.704) 2.604 9.626 ( -2.214 1.075 -0.479) 2.507 9.671 ( 0.141 3.473 0.357) 3.494 9.830 ( -3.144 -1.238 1.930) 3.891 10.065 ( -2.214 3.074 1.903) 4.239 10.129 ( -1.771 1.358 -2.756) 3.546 10.380 ( 1.084 0.564 3.544) 3.749 10.419 ( 3.104 -0.479 4.263) 5.295 10.550 ( 2.227 6.505 -0.970) 6.944 10.590 ( -1.127 3.066 1.093) 3.445 10.627 ( 1.885 0.762 -2.550) 3.262 10.723 ( 1.973 1.503 -0.581) 2.548 19.440 ( -0.042 -0.058 -0.560) 0.565 19.484 ( -4.760 -1.974 1.414) 5.344 19.836 ( 0.189 3.334 0.613) 3.395 19.869 ( -2.206 2.264 -1.909) 3.693 20.065 ( 1.900 4.138 1.793) 4.894 20.094 ( 4.528 3.837 4.950) 7.728 20.173 ( 6.199 1.327 11.123) 12.803 20.356 ( -6.920 -0.067 -10.306) 12.414 20.500 ( -6.975 -7.184 -9.555) 13.840 20.557 ( -0.137 -9.701 -4.627) 10.749 21.324 ( 0.911 3.781 1.666) 4.231 21.480 ( -0.050 -3.642 3.312) 4.923 21.497 ( -0.055 0.288 0.645) 0.709 21.502 ( 1.150 -0.085 -2.532) 2.782 21.918 ( 1.818 0.456 2.923) 3.472 21.949 ( 1.086 -1.068 0.471) 1.595 ======================= Grid point 20 (13/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 -2.409 0.000) 2.409 1.141 ( 0.000 2.409 0.000) 2.409 1.339 ( 0.000 -5.404 0.000) 5.404 1.339 ( 0.000 5.404 0.000) 5.404 1.495 ( 0.000 -1.850 0.000) 1.850 1.495 ( 0.000 1.850 0.000) 1.850 1.691 ( 0.000 -1.528 0.000) 1.528 1.691 ( 0.000 1.528 0.000) 1.528 1.766 ( 0.000 -3.186 0.000) 3.186 1.766 ( 0.000 3.186 0.000) 3.186 1.899 ( 0.000 -2.442 0.000) 2.442 1.899 ( 0.000 2.442 0.000) 2.442 2.121 ( 0.000 -3.221 0.000) 3.221 2.121 ( 0.000 3.221 0.000) 3.221 2.167 ( 0.000 -2.049 0.000) 2.049 2.167 ( 0.000 2.049 0.000) 2.049 2.270 ( 0.000 -4.490 0.000) 4.490 2.270 ( 0.000 4.490 0.000) 4.490 2.350 ( 0.000 -0.922 0.000) 0.922 2.350 ( 0.000 0.922 0.000) 0.922 2.468 ( 0.000 -1.503 0.000) 1.503 2.468 ( 0.000 1.503 0.000) 1.503 2.636 ( 0.000 -4.186 0.000) 4.186 2.636 ( 0.000 4.186 0.000) 4.186 2.811 ( 0.000 -0.051 0.000) 0.051 2.811 ( 0.000 0.051 0.000) 0.051 2.904 ( 0.000 -0.971 0.000) 0.971 2.904 ( 0.000 0.971 0.000) 0.971 3.006 ( 0.000 -0.598 0.000) 0.598 3.006 ( 0.000 0.598 0.000) 0.598 3.071 ( 0.000 -2.043 0.000) 2.043 3.071 ( 0.000 2.043 0.000) 2.043 3.153 ( 0.000 -7.678 0.000) 7.678 3.153 ( 0.000 7.678 0.000) 7.678 3.498 ( 0.000 -8.876 0.000) 8.876 3.498 ( 0.000 8.876 0.000) 8.876 3.856 ( 0.000 -4.932 0.000) 4.932 3.856 ( 0.000 4.932 0.000) 4.932 3.996 ( 0.000 -9.414 0.000) 9.414 3.996 ( 0.000 9.414 0.000) 9.414 4.154 ( 0.000 -2.120 0.000) 2.120 4.154 ( 0.000 2.120 0.000) 2.120 4.338 ( 0.000 -5.739 0.000) 5.739 4.338 ( 0.000 5.739 0.000) 5.739 4.525 ( 0.000 -6.878 0.000) 6.878 4.525 ( 0.000 6.878 0.000) 6.878 4.611 ( 0.000 -1.487 0.000) 1.487 4.611 ( 0.000 1.487 0.000) 1.487 4.781 ( 0.000 -1.018 0.000) 1.018 4.781 ( 0.000 1.018 0.000) 1.018 4.955 ( 0.000 -8.156 0.000) 8.156 4.955 ( 0.000 8.156 0.000) 8.156 4.988 ( 0.000 -2.482 0.000) 2.482 4.988 ( 0.000 2.482 0.000) 2.482 5.122 ( 0.000 -0.537 0.000) 0.537 5.122 ( 0.000 0.537 0.000) 0.537 5.431 ( 0.000 -0.902 0.000) 0.902 5.431 ( 0.000 0.902 0.000) 0.902 5.637 ( 0.000 -2.358 0.000) 2.358 5.637 ( 0.000 2.358 0.000) 2.358 5.858 ( 0.000 -3.176 0.000) 3.176 5.858 ( 0.000 3.176 0.000) 3.176 6.261 ( 0.000 -0.724 0.000) 0.724 6.261 ( 0.000 0.724 0.000) 0.724 6.566 ( 0.000 -1.658 0.000) 1.658 6.566 ( 0.000 1.658 0.000) 1.658 6.658 ( 0.000 -8.106 0.000) 8.106 6.658 ( 0.000 8.106 0.000) 8.106 6.954 ( 0.000 -0.504 0.000) 0.504 6.954 ( 0.000 0.504 0.000) 0.504 7.168 ( 0.000 -1.921 0.000) 1.921 7.168 ( 0.000 1.921 0.000) 1.921 8.308 ( 0.000 -1.330 0.000) 1.330 8.308 ( 0.000 1.330 0.000) 1.330 8.523 ( 0.000 -2.157 0.000) 2.157 8.523 ( 0.000 2.157 0.000) 2.157 9.036 ( 0.000 -1.007 0.000) 1.007 9.036 ( 0.000 1.007 0.000) 1.007 9.079 ( 0.000 -3.137 0.000) 3.137 9.079 ( 0.000 3.137 0.000) 3.137 9.735 ( 0.000 -0.105 0.000) 0.105 9.735 ( 0.000 0.105 0.000) 0.105 9.803 ( 0.000 -6.354 0.000) 6.354 9.803 ( 0.000 6.354 0.000) 6.354 10.129 ( 0.000 -1.270 0.000) 1.270 10.129 ( 0.000 1.270 0.000) 1.270 10.225 ( 0.000 -1.220 0.000) 1.220 10.225 ( 0.000 1.220 0.000) 1.220 10.500 ( 0.000 -2.300 0.000) 2.300 10.500 ( 0.000 2.300 0.000) 2.300 10.697 ( 0.000 -3.811 0.000) 3.811 10.697 ( 0.000 3.811 0.000) 3.811 19.598 ( 0.000 -0.651 0.000) 0.651 19.598 ( 0.000 0.651 0.000) 0.651 19.845 ( 0.000 -0.976 0.000) 0.976 19.845 ( 0.000 0.976 0.000) 0.976 19.982 ( 0.000 -2.495 0.000) 2.495 19.982 ( 0.000 2.495 0.000) 2.495 20.291 ( 0.000 -13.691 0.000) 13.691 20.291 ( 0.000 13.691 0.000) 13.691 20.803 ( 0.000 -3.583 0.000) 3.583 20.803 ( 0.000 3.583 0.000) 3.583 21.262 ( 0.000 -4.106 0.000) 4.106 21.262 ( 0.000 4.106 0.000) 4.106 21.492 ( 0.000 -0.267 0.000) 0.267 21.492 ( 0.000 0.267 0.000) 0.267 21.837 ( 0.000 -1.535 0.000) 1.535 21.837 ( 0.000 1.535 0.000) 1.535 ======================= Grid point 22 (14/65) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 1.194 -2.193 -2.843) 3.783 1.136 ( 1.194 2.193 -2.843) 3.783 1.268 ( -3.078 -3.923 -2.776) 5.707 1.268 ( -3.078 3.923 -2.776) 5.707 1.543 ( 2.293 -2.257 -2.187) 3.891 1.543 ( 2.293 2.257 -2.187) 3.891 1.722 ( 2.132 -2.016 1.963) 3.530 1.722 ( 2.132 2.016 1.963) 3.530 1.785 ( 1.299 -3.994 0.355) 4.215 1.785 ( 1.299 3.994 0.355) 4.215 1.894 ( 0.065 -2.946 -0.909) 3.084 1.894 ( 0.065 2.946 -0.909) 3.084 2.083 ( -4.583 -7.102 -1.744) 8.630 2.083 ( -4.583 7.102 -1.744) 8.630 2.183 ( 1.837 -4.069 0.143) 4.467 2.183 ( 1.837 4.069 0.143) 4.467 2.225 ( -1.306 -5.397 1.926) 5.877 2.225 ( -1.306 5.397 1.926) 5.877 2.367 ( 1.476 -2.487 -1.256) 3.153 2.367 ( 1.476 2.487 -1.256) 3.153 2.494 ( 1.767 -1.698 0.654) 2.536 2.494 ( 1.767 1.698 0.654) 2.536 2.601 ( -3.415 -3.931 -0.249) 5.213 2.601 ( -3.415 3.931 -0.249) 5.213 2.804 ( -1.704 -1.262 -1.549) 2.627 2.804 ( -1.704 1.262 -1.549) 2.627 2.878 ( -2.669 -1.963 1.666) 3.708 2.878 ( -2.669 1.963 1.666) 3.708 2.977 ( -0.805 -2.825 -0.996) 3.102 2.977 ( -0.805 2.825 -0.996) 3.102 3.091 ( 1.528 -0.389 -0.932) 1.832 3.091 ( 1.528 0.389 -0.932) 1.832 3.174 ( 1.087 -6.444 1.961) 6.823 3.174 ( 1.087 6.444 1.961) 6.823 3.518 ( 0.594 -6.756 2.408) 7.197 3.518 ( 0.594 6.756 2.408) 7.197 3.853 ( -0.472 -7.091 0.656) 7.137 3.853 ( -0.472 7.091 0.656) 7.137 3.955 ( -2.979 -7.874 -0.713) 8.449 3.955 ( -2.979 7.874 -0.713) 8.449 4.174 ( 1.555 -2.852 -1.705) 3.669 4.174 ( 1.555 2.852 -1.705) 3.669 4.321 ( -0.388 -4.779 -0.364) 4.808 4.321 ( -0.388 4.779 -0.364) 4.808 4.481 ( -5.005 -6.769 0.770) 8.454 4.481 ( -5.005 6.769 0.770) 8.454 4.612 ( 1.702 -4.210 0.591) 4.579 4.612 ( 1.702 4.210 0.591) 4.579 4.805 ( 1.551 -4.288 1.031) 4.675 4.805 ( 1.551 4.288 1.031) 4.675 4.968 ( -0.625 -5.287 1.503) 5.532 4.968 ( -0.625 5.287 1.503) 5.532 5.035 ( 4.722 -3.427 -1.532) 6.032 5.035 ( 4.722 3.427 -1.532) 6.032 5.164 ( 3.677 -1.273 1.204) 4.073 5.164 ( 3.677 1.273 1.204) 4.073 5.458 ( 2.350 -0.925 -0.135) 2.529 5.458 ( 2.350 0.925 -0.135) 2.529 5.628 ( -1.139 -0.986 -0.393) 1.558 5.628 ( -1.139 0.986 -0.393) 1.558 5.846 ( -0.552 -3.180 -0.137) 3.230 5.846 ( -0.552 3.180 -0.137) 3.230 6.243 ( -1.597 -1.076 -0.100) 1.928 6.243 ( -1.597 1.076 -0.100) 1.928 6.561 ( -0.493 -2.563 -0.104) 2.612 6.561 ( -0.493 2.563 -0.104) 2.612 6.640 ( -1.273 -7.110 -0.877) 7.276 6.640 ( -1.273 7.110 -0.877) 7.276 6.959 ( 0.667 -0.708 -0.545) 1.115 6.959 ( 0.667 0.708 -0.545) 1.115 7.172 ( 0.152 -2.019 0.453) 2.075 7.172 ( 0.152 2.019 0.453) 2.075 8.255 ( -4.406 -3.262 0.035) 5.482 8.255 ( -4.406 3.262 0.035) 5.482 8.524 ( -0.304 -2.308 0.109) 2.330 8.524 ( -0.304 2.308 0.109) 2.330 9.010 ( -1.147 -4.470 -3.154) 5.589 9.010 ( -1.147 4.470 -3.154) 5.589 9.136 ( 5.907 -1.209 -0.662) 6.066 9.136 ( 5.907 1.209 -0.662) 6.066 9.684 ( -2.690 -1.794 -4.383) 5.447 9.684 ( -2.690 1.794 -4.383) 5.447 9.779 ( -2.255 -6.755 3.329) 7.861 9.779 ( -2.255 6.755 3.329) 7.861 10.151 ( -2.153 -2.899 2.469) 4.374 10.151 ( -2.153 2.899 2.469) 4.374 10.299 ( 5.401 -1.569 5.677) 7.991 10.299 ( 5.401 1.569 5.677) 7.991 10.537 ( 3.823 -1.157 -0.728) 4.060 10.537 ( 3.823 1.157 -0.728) 4.060 10.691 ( 0.491 -3.346 -1.750) 3.808 10.691 ( 0.491 3.346 -1.750) 3.808 19.535 ( -5.556 -2.209 0.870) 6.042 19.535 ( -5.556 2.209 0.870) 6.042 19.910 ( 1.657 -2.941 3.210) 4.658 19.910 ( 1.657 2.941 3.210) 4.658 19.975 ( 1.740 -1.895 0.445) 2.610 19.975 ( 1.740 1.895 0.445) 2.610 20.282 ( -1.457 -12.453 2.629) 12.810 20.282 ( -1.457 12.453 2.629) 12.810 20.657 ( -5.532 -2.804 -15.743) 16.920 20.657 ( -5.532 2.804 -15.743) 16.920 21.341 ( 2.978 -4.115 5.304) 7.344 21.341 ( 2.978 4.115 5.304) 7.344 21.494 ( 0.445 -0.047 -0.343) 0.564 21.494 ( 0.445 0.047 -0.343) 0.564 21.873 ( 2.132 -1.486 3.040) 3.999 21.873 ( 2.132 1.486 3.040) 3.999 ======================= Grid point 24 (15/65) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 2.401 -1.489 -0.602) 2.888 1.158 ( 2.401 1.489 -0.602) 2.888 1.213 ( -1.115 -0.696 -2.050) 2.435 1.213 ( -1.115 0.696 -2.050) 2.435 1.543 ( 0.182 -1.649 -1.338) 2.131 1.543 ( 0.182 1.649 -1.338) 2.131 1.744 ( -0.609 -2.791 -0.223) 2.865 1.744 ( -0.609 2.791 -0.223) 2.865 1.775 ( -1.828 -2.625 -0.473) 3.234 1.775 ( -1.828 2.625 -0.473) 3.234 1.909 ( 1.511 -3.207 -0.457) 3.575 1.909 ( 1.511 3.207 -0.457) 3.575 1.994 ( -1.881 -7.670 -0.519) 7.915 1.994 ( -1.881 7.670 -0.519) 7.915 2.230 ( 1.354 -3.599 1.264) 4.048 2.230 ( 1.354 3.599 1.264) 4.048 2.261 ( 2.050 -4.590 1.874) 5.365 2.261 ( 2.050 4.590 1.874) 5.365 2.398 ( 3.489 -2.795 -1.673) 4.773 2.398 ( 3.489 2.795 -1.673) 4.773 2.495 ( -3.959 -1.061 -0.233) 4.105 2.495 ( -3.959 1.061 -0.233) 4.105 2.552 ( 0.523 -1.835 0.842) 2.085 2.552 ( 0.523 1.835 0.842) 2.085 2.710 ( -4.626 -1.367 -1.284) 4.991 2.710 ( -4.626 1.367 -1.284) 4.991 2.870 ( -0.037 -1.062 0.586) 1.214 2.870 ( -0.037 1.062 0.586) 1.214 2.964 ( -0.176 -3.478 -0.475) 3.515 2.964 ( -0.176 3.478 -0.475) 3.515 3.107 ( 0.668 -0.570 -0.348) 0.945 3.107 ( 0.668 0.570 -0.348) 0.945 3.201 ( 0.257 -3.272 0.980) 3.425 3.201 ( 0.257 3.272 0.980) 3.425 3.544 ( 0.440 -2.798 1.443) 3.179 3.544 ( 0.440 2.798 1.443) 3.179 3.839 ( -1.332 -8.157 0.319) 8.271 3.839 ( -1.332 8.157 0.319) 8.271 3.917 ( -0.374 -6.624 -0.185) 6.637 3.917 ( -0.374 6.624 -0.185) 6.637 4.173 ( 0.011 -3.928 -0.935) 4.038 4.173 ( 0.011 3.928 -0.935) 4.038 4.330 ( 0.812 -2.483 -0.209) 2.621 4.330 ( 0.812 2.483 -0.209) 2.621 4.414 ( -2.068 -5.528 0.435) 5.918 4.414 ( -2.068 5.528 0.435) 5.918 4.646 ( 1.043 -3.064 0.077) 3.238 4.646 ( 1.043 3.064 0.077) 3.238 4.842 ( 0.980 -8.428 1.024) 8.547 4.842 ( 0.980 8.428 1.024) 8.547 4.967 ( -0.115 -4.912 0.305) 4.923 4.967 ( -0.115 4.912 0.305) 4.923 5.092 ( 1.870 -2.420 -0.211) 3.066 5.092 ( 1.870 2.420 -0.211) 3.066 5.233 ( 1.913 -2.712 0.528) 3.360 5.233 ( 1.913 2.712 0.528) 3.360 5.493 ( 1.238 -0.584 -0.234) 1.388 5.493 ( 1.238 0.584 -0.234) 1.388 5.589 ( -1.629 -3.333 -0.847) 3.805 5.589 ( -1.629 3.333 -0.847) 3.805 5.852 ( 0.569 -1.591 0.474) 1.755 5.852 ( 0.569 1.591 0.474) 1.755 6.215 ( -1.007 -1.102 -0.013) 1.493 6.215 ( -1.007 1.102 -0.013) 1.493 6.548 ( -0.615 -2.803 -0.185) 2.875 6.548 ( -0.615 2.803 -0.185) 2.875 6.614 ( -0.560 -4.484 -0.517) 4.548 6.614 ( -0.560 4.484 -0.517) 4.548 6.966 ( 0.396 -0.719 -0.301) 0.874 6.966 ( 0.396 0.719 -0.301) 0.874 7.178 ( 0.146 -2.255 0.275) 2.277 7.178 ( 0.146 2.255 0.275) 2.277 8.188 ( -2.092 -2.714 -0.033) 3.427 8.188 ( -2.092 2.714 -0.033) 3.427 8.514 ( -0.537 -1.391 0.105) 1.495 8.514 ( -0.537 1.391 0.105) 1.495 8.972 ( -0.445 -5.172 -1.740) 5.475 8.972 ( -0.445 5.172 -1.740) 5.475 9.236 ( 3.806 -3.206 -0.453) 4.996 9.236 ( 3.806 3.206 -0.453) 4.996 9.618 ( -1.202 -0.935 -1.824) 2.376 9.618 ( -1.202 0.935 -1.824) 2.376 9.769 ( -1.315 -4.698 2.339) 5.411 9.769 ( -1.315 4.698 2.339) 5.411 10.119 ( -1.407 -2.120 0.122) 2.547 10.119 ( -1.407 2.120 0.122) 2.547 10.399 ( 1.076 -1.373 2.785) 3.286 10.399 ( 1.076 1.373 2.785) 3.286 10.603 ( 2.325 -0.927 0.111) 2.506 10.603 ( 2.325 0.927 0.111) 2.506 10.701 ( 1.426 -3.695 -0.836) 4.047 10.701 ( 1.426 3.695 -0.836) 4.047 19.452 ( -2.952 -1.222 0.403) 3.220 19.452 ( -2.952 1.222 0.403) 3.220 19.883 ( -1.693 -1.088 -0.699) 2.130 19.883 ( -1.693 1.088 -0.699) 2.130 20.111 ( 5.604 -1.687 6.374) 8.654 20.111 ( 5.604 1.687 6.374) 8.654 20.284 ( -1.725 -7.818 4.874) 9.373 20.284 ( -1.725 7.818 4.874) 9.373 20.437 ( -3.737 -2.652 -14.652) 15.352 20.437 ( -3.737 2.652 -14.652) 15.352 21.402 ( 0.672 -4.129 1.804) 4.555 21.402 ( 0.672 4.129 1.804) 4.555 21.501 ( 0.401 -0.154 -0.291) 0.518 21.501 ( 0.401 0.154 -0.291) 0.518 21.931 ( 1.219 -0.838 1.827) 2.351 21.931 ( 1.219 0.838 1.827) 2.351 ======================= Grid point 45 (16/65) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -2.169 0.000 19.717) 19.836 0.462 ( 3.319 0.000 22.744) 22.985 0.844 ( 0.921 0.000 38.544) 38.555 1.127 ( 0.796 0.000 11.077) 11.106 1.322 ( 0.324 0.000 -7.699) 7.706 1.324 ( 0.616 0.000 2.521) 2.596 1.476 ( 0.666 0.000 4.735) 4.782 1.533 ( 0.262 0.000 -2.942) 2.954 1.598 ( -2.332 0.000 -10.991) 11.236 1.740 ( 1.857 0.000 0.293) 1.880 1.758 ( 2.603 0.000 0.846) 2.737 1.837 ( 0.675 0.000 -0.115) 0.684 1.925 ( -0.254 0.000 -6.922) 6.927 2.017 ( 2.545 0.000 -2.154) 3.334 2.041 ( -0.116 0.000 2.925) 2.927 2.046 ( -5.988 0.000 0.849) 6.048 2.123 ( 1.590 0.000 0.280) 1.615 2.234 ( -0.900 0.000 4.462) 4.552 2.357 ( 1.314 0.000 -1.720) 2.164 2.459 ( -0.721 0.000 1.514) 1.677 2.533 ( 1.180 0.000 -2.463) 2.731 2.659 ( 0.990 0.000 -1.835) 2.085 2.667 ( 4.177 0.000 -2.791) 5.024 2.698 ( -0.236 0.000 -1.419) 1.438 2.737 ( -0.725 0.000 -0.955) 1.199 2.777 ( -2.249 0.000 2.739) 3.544 2.792 ( 1.518 0.000 2.523) 2.944 2.843 ( -1.373 0.000 -0.683) 1.534 2.923 ( -0.328 0.000 0.875) 0.935 2.994 ( -0.100 0.000 -0.323) 0.338 3.033 ( -2.439 0.000 -1.531) 2.879 3.049 ( 1.217 0.000 -2.726) 2.985 3.196 ( 0.657 0.000 -1.859) 1.972 3.221 ( 0.756 0.000 -4.533) 4.596 3.254 ( -0.396 0.000 1.054) 1.126 3.373 ( 3.542 0.000 4.689) 5.877 3.430 ( -3.201 0.000 -3.651) 4.855 3.583 ( 0.928 0.000 -0.076) 0.931 3.692 ( -3.153 0.000 0.554) 3.201 3.744 ( -0.160 0.000 1.246) 1.256 3.800 ( 0.436 0.000 -4.252) 4.275 4.023 ( 7.452 0.000 -2.945) 8.013 4.109 ( -0.343 0.000 2.992) 3.012 4.149 ( 1.033 0.000 1.064) 1.483 4.634 ( -1.566 0.000 1.599) 2.239 4.772 ( -0.082 0.000 -1.569) 1.571 4.844 ( -3.531 0.000 -0.235) 3.539 4.858 ( -1.261 0.000 3.359) 3.588 4.895 ( 0.470 0.000 1.922) 1.979 4.992 ( 3.984 0.000 -4.327) 5.881 5.070 ( -2.006 0.000 0.096) 2.009 5.132 ( 3.307 0.000 2.007) 3.868 5.206 ( -5.245 0.000 3.169) 6.128 5.289 ( -10.406 0.000 -3.603) 11.012 5.343 ( -4.613 0.000 -4.502) 6.446 5.498 ( -8.704 0.000 -0.102) 8.704 5.539 ( 0.128 0.000 -0.092) 0.157 5.559 ( -2.853 0.000 -0.477) 2.893 5.642 ( -0.777 0.000 -1.455) 1.649 5.653 ( 1.654 0.000 3.482) 3.855 5.830 ( 2.048 0.000 0.938) 2.252 5.914 ( 22.404 0.000 -7.529) 23.635 6.144 ( -1.070 0.000 2.448) 2.672 6.358 ( 2.675 0.000 -2.094) 3.397 6.588 ( -0.769 0.000 -1.031) 1.286 6.609 ( 3.588 0.000 -0.270) 3.598 6.794 ( 2.897 0.000 1.007) 3.067 6.809 ( -0.113 0.000 5.323) 5.324 7.010 ( -0.550 0.000 3.775) 3.815 7.056 ( -0.430 0.000 1.505) 1.565 7.129 ( -0.658 0.000 0.560) 0.864 7.536 ( -7.693 0.000 -5.933) 9.715 8.279 ( -3.138 0.000 2.125) 3.790 8.461 ( 2.039 0.000 -2.359) 3.118 8.619 ( -6.374 0.000 6.224) 8.909 8.885 ( 3.453 0.000 0.517) 3.491 9.044 ( -5.328 0.000 2.115) 5.732 9.188 ( 5.142 0.000 1.822) 5.456 9.283 ( 2.237 0.000 -1.915) 2.945 9.320 ( -3.505 0.000 0.300) 3.517 9.547 ( 2.493 0.000 -0.287) 2.509 9.620 ( -6.846 0.000 -3.524) 7.700 9.741 ( -2.205 0.000 5.456) 5.885 9.829 ( -0.074 0.000 -4.664) 4.664 9.833 ( -1.057 0.000 6.283) 6.371 10.018 ( -3.533 0.000 2.137) 4.129 10.176 ( 0.656 0.000 -0.594) 0.885 10.280 ( 0.400 0.000 -3.903) 3.923 10.377 ( 6.075 0.000 -5.811) 8.406 10.411 ( -0.791 0.000 -4.125) 4.200 10.509 ( 2.282 0.000 0.779) 2.411 10.564 ( 1.218 0.000 -0.658) 1.385 19.390 ( -0.225 0.000 0.748) 0.781 19.490 ( 5.808 0.000 -2.258) 6.232 19.664 ( -0.443 0.000 1.974) 2.023 19.716 ( -0.747 0.000 -0.597) 0.957 19.817 ( -0.478 0.000 2.911) 2.950 19.829 ( 5.750 0.000 4.347) 7.208 20.267 ( -14.871 0.000 3.624) 15.306 20.312 ( -1.195 0.000 1.588) 1.987 20.992 ( -2.285 0.000 -3.403) 4.099 21.211 ( 5.937 0.000 -6.823) 9.044 21.215 ( -1.978 0.000 1.996) 2.810 21.290 ( 17.503 0.000 -0.376) 17.507 21.480 ( -0.055 0.000 1.031) 1.032 21.676 ( -0.706 0.000 -2.118) 2.232 21.857 ( 0.434 0.000 0.991) 1.082 21.991 ( -4.955 0.000 -1.572) 5.198 ======================= Grid point 46 (17/65) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 11.011 0.000 13.785) 17.643 0.757 ( 10.782 0.000 18.242) 21.190 1.230 ( 7.285 0.000 1.338) 7.407 1.284 ( 0.966 0.000 0.539) 1.107 1.295 ( -5.875 0.000 2.524) 6.394 1.397 ( 17.086 0.000 27.731) 32.572 1.450 ( -2.255 0.000 -8.325) 8.625 1.506 ( -0.559 0.000 3.307) 3.354 1.599 ( 6.566 0.000 -6.262) 9.073 1.608 ( -13.600 0.000 1.371) 13.669 1.797 ( -4.942 0.000 -5.866) 7.670 1.818 ( 2.552 0.000 0.915) 2.711 1.864 ( 0.231 0.000 2.089) 2.101 1.996 ( 0.479 0.000 -3.006) 3.044 2.040 ( -2.159 0.000 2.997) 3.693 2.077 ( 5.568 0.000 -3.141) 6.393 2.206 ( 5.631 0.000 3.069) 6.413 2.303 ( 4.136 0.000 3.928) 5.704 2.353 ( -0.400 0.000 -4.052) 4.072 2.449 ( -2.579 0.000 2.085) 3.317 2.521 ( -0.594 0.000 -1.921) 2.010 2.615 ( -3.455 0.000 -2.835) 4.469 2.635 ( -4.396 0.000 -3.829) 5.830 2.713 ( 1.306 0.000 -0.859) 1.563 2.762 ( 3.612 0.000 -0.132) 3.614 2.778 ( 3.693 0.000 1.006) 3.827 2.833 ( -2.667 0.000 0.127) 2.670 2.846 ( -3.468 0.000 -0.723) 3.543 2.884 ( -0.784 0.000 1.474) 1.669 2.940 ( -0.813 0.000 -2.269) 2.410 2.971 ( -1.883 0.000 -2.086) 2.810 3.037 ( -0.504 0.000 -0.800) 0.946 3.147 ( -2.856 0.000 -7.091) 7.645 3.172 ( -1.215 0.000 -2.364) 2.658 3.235 ( -11.816 0.000 -2.326) 12.043 3.279 ( 0.588 0.000 2.687) 2.750 3.427 ( 0.490 0.000 3.857) 3.888 3.608 ( 1.790 0.000 -1.264) 2.191 3.674 ( 0.037 0.000 -1.058) 1.058 3.750 ( 0.540 0.000 -1.772) 1.853 3.816 ( 2.039 0.000 1.760) 2.693 4.034 ( 0.245 0.000 -2.342) 2.355 4.187 ( 0.814 0.000 3.395) 3.491 4.191 ( 5.207 0.000 -4.407) 6.822 4.512 ( -16.039 0.000 10.181) 18.998 4.662 ( -6.065 0.000 5.575) 8.238 4.703 ( -5.251 0.000 -0.868) 5.322 4.832 ( -3.693 0.000 -1.040) 3.837 4.939 ( 4.341 0.000 -3.622) 5.653 5.035 ( 4.277 0.000 -4.269) 6.043 5.051 ( -1.002 0.000 4.537) 4.646 5.089 ( -5.845 0.000 5.021) 7.706 5.220 ( 1.517 0.000 2.044) 2.545 5.272 ( 0.512 0.000 -1.773) 1.845 5.274 ( 6.828 0.000 -5.433) 8.726 5.528 ( 5.045 0.000 1.039) 5.151 5.542 ( -0.710 0.000 -0.315) 0.777 5.586 ( 2.964 0.000 -1.229) 3.208 5.631 ( 1.303 0.000 -1.145) 1.734 5.721 ( 2.380 0.000 0.874) 2.535 5.883 ( 3.392 0.000 -0.587) 3.443 6.142 ( -1.270 0.000 2.109) 2.462 6.199 ( 15.537 0.000 -16.743) 22.842 6.396 ( 2.754 0.000 -2.273) 3.571 6.571 ( 0.352 0.000 -1.747) 1.782 6.670 ( 1.103 0.000 1.804) 2.115 6.832 ( -1.406 0.000 3.779) 4.032 6.860 ( 5.290 0.000 -4.260) 6.791 6.999 ( -3.925 0.000 5.263) 6.565 7.070 ( -0.037 0.000 1.999) 1.999 7.099 ( -3.436 0.000 1.044) 3.591 7.290 ( -11.364 0.000 1.639) 11.481 8.293 ( 0.746 0.000 2.320) 2.437 8.538 ( 7.280 0.000 -0.658) 7.310 8.594 ( -3.092 0.000 8.721) 9.253 8.938 ( -6.423 0.000 1.979) 6.721 8.955 ( 1.201 0.000 -1.822) 2.183 9.218 ( -3.872 0.000 -0.874) 3.969 9.308 ( 4.560 0.000 1.244) 4.727 9.338 ( 4.702 0.000 -1.575) 4.959 9.542 ( 2.193 0.000 -3.827) 4.411 9.630 ( 4.584 0.000 1.806) 4.927 9.752 ( -1.910 0.000 7.253) 7.501 9.770 ( -2.946 0.000 -2.626) 3.946 9.908 ( 1.191 0.000 7.203) 7.300 9.971 ( -2.753 0.000 0.484) 2.795 10.124 ( -2.507 0.000 -1.625) 2.988 10.300 ( -5.520 0.000 -5.115) 7.525 10.320 ( 4.338 0.000 -4.087) 5.960 10.377 ( 0.577 0.000 -5.688) 5.717 10.494 ( -2.253 0.000 -1.465) 2.687 10.576 ( 0.113 0.000 -0.049) 0.123 19.414 ( 1.808 0.000 0.694) 1.936 19.579 ( 5.568 0.000 -6.493) 8.553 19.673 ( 0.183 0.000 1.210) 1.224 19.719 ( 0.562 0.000 0.189) 0.593 19.832 ( -0.153 0.000 1.143) 1.153 19.992 ( 7.587 0.000 1.211) 7.683 20.113 ( -7.446 0.000 9.888) 12.379 20.349 ( 2.291 0.000 7.502) 7.845 20.881 ( -5.529 0.000 -5.676) 7.923 21.154 ( -4.645 0.000 -0.026) 4.645 21.225 ( 2.289 0.000 -7.582) 7.921 21.440 ( 2.824 0.000 -3.698) 4.653 21.497 ( -0.341 0.000 3.025) 3.044 21.622 ( -1.755 0.000 -3.015) 3.488 21.895 ( 1.511 0.000 2.142) 2.622 21.945 ( 0.723 0.000 -1.530) 1.692 ======================= Grid point 47 (18/65) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 9.025 0.000 8.080) 12.113 1.073 ( 8.030 0.000 4.580) 9.244 1.149 ( -10.716 0.000 2.766) 11.067 1.180 ( -10.252 0.000 -1.447) 10.353 1.311 ( -2.565 0.000 2.131) 3.335 1.349 ( -0.421 0.000 -10.578) 10.586 1.449 ( -0.341 0.000 7.232) 7.240 1.523 ( 0.450 0.000 1.290) 1.366 1.626 ( -0.650 0.000 -6.401) 6.434 1.667 ( 3.811 0.000 -2.539) 4.579 1.799 ( -3.345 0.000 3.719) 5.002 1.850 ( 0.815 0.000 -1.534) 1.737 1.972 ( 2.635 0.000 -2.034) 3.329 2.015 ( -2.284 0.000 1.681) 2.836 2.039 ( 10.313 0.000 8.234) 13.197 2.167 ( 5.973 0.000 -2.673) 6.544 2.245 ( -10.688 0.000 -3.980) 11.405 2.338 ( 5.362 0.000 3.316) 6.305 2.371 ( -5.113 0.000 5.221) 7.307 2.409 ( 2.373 0.000 2.360) 3.347 2.484 ( -0.947 0.000 -1.734) 1.975 2.521 ( -1.865 0.000 3.621) 4.074 2.552 ( 0.480 0.000 -3.933) 3.962 2.707 ( -2.585 0.000 -3.181) 4.098 2.709 ( -1.232 0.000 -3.028) 3.269 2.749 ( -3.664 0.000 -1.249) 3.871 2.843 ( 2.594 0.000 2.073) 3.321 2.858 ( 0.748 0.000 -0.045) 0.749 2.882 ( -1.472 0.000 1.047) 1.806 2.918 ( 0.032 0.000 -3.407) 3.407 2.963 ( 2.359 0.000 -2.370) 3.344 3.022 ( -1.527 0.000 1.277) 1.991 3.069 ( -3.483 0.000 0.420) 3.508 3.072 ( 2.724 0.000 -6.094) 6.675 3.163 ( 1.362 0.000 -1.928) 2.361 3.290 ( -1.133 0.000 1.046) 1.542 3.468 ( 0.150 0.000 2.951) 2.954 3.614 ( 1.036 0.000 -4.268) 4.392 3.653 ( -1.356 0.000 0.717) 1.534 3.763 ( 2.319 0.000 -0.029) 2.319 3.860 ( -0.571 0.000 3.173) 3.224 4.032 ( 1.368 0.000 -2.423) 2.783 4.197 ( -3.226 0.000 3.416) 4.699 4.232 ( 1.324 0.000 -0.545) 1.432 4.346 ( -8.079 0.000 7.037) 10.714 4.603 ( -2.319 0.000 -1.402) 2.710 4.634 ( -2.098 0.000 4.396) 4.871 4.779 ( 0.613 0.000 -2.147) 2.233 4.948 ( 1.241 0.000 -4.044) 4.230 5.052 ( 0.029 0.000 -2.192) 2.192 5.090 ( -0.790 0.000 5.449) 5.506 5.101 ( 0.193 0.000 5.737) 5.740 5.231 ( 1.122 0.000 -0.689) 1.317 5.299 ( 0.196 0.000 2.662) 2.669 5.349 ( 5.276 0.000 -4.572) 6.981 5.531 ( -0.628 0.000 0.932) 1.124 5.611 ( 1.323 0.000 -0.236) 1.344 5.641 ( 3.702 0.000 1.291) 3.921 5.675 ( 2.490 0.000 1.182) 2.756 5.735 ( 0.780 0.000 -3.462) 3.549 5.921 ( 0.941 0.000 -2.578) 2.744 6.137 ( -0.521 0.000 1.958) 2.026 6.294 ( 8.722 0.000 -13.343) 15.941 6.415 ( 2.142 0.000 -4.864) 5.315 6.574 ( 1.776 0.000 -2.946) 3.440 6.668 ( -2.754 0.000 3.244) 4.255 6.818 ( -2.816 0.000 3.244) 4.296 6.895 ( 1.862 0.000 -7.527) 7.754 6.960 ( -3.802 0.000 4.315) 5.751 7.028 ( -3.144 0.000 2.410) 3.962 7.077 ( -0.814 0.000 1.937) 2.101 7.198 ( -1.198 0.000 2.578) 2.843 8.349 ( 3.067 0.000 3.560) 4.699 8.597 ( -4.692 0.000 9.099) 10.238 8.690 ( 6.382 0.000 -0.064) 6.382 8.849 ( -4.199 0.000 -5.594) 6.995 8.862 ( -3.189 0.000 3.048) 4.412 9.189 ( -1.483 0.000 -2.555) 2.954 9.360 ( 0.777 0.000 -0.356) 0.855 9.438 ( 6.006 0.000 -0.368) 6.018 9.585 ( 3.987 0.000 -3.803) 5.510 9.675 ( -2.190 0.000 0.058) 2.191 9.723 ( 0.598 0.000 0.979) 1.148 9.779 ( -1.338 0.000 7.709) 7.824 9.897 ( -4.685 0.000 0.102) 4.686 9.977 ( 0.075 0.000 4.383) 4.384 10.084 ( -2.806 0.000 -3.840) 4.756 10.176 ( 0.950 0.000 -1.715) 1.960 10.353 ( 2.158 0.000 -5.210) 5.639 10.380 ( 4.273 0.000 -3.003) 5.223 10.445 ( -1.710 0.000 -0.167) 1.718 10.563 ( -1.298 0.000 -0.493) 1.389 19.447 ( 0.769 0.000 0.459) 0.896 19.605 ( 2.814 0.000 -5.831) 6.474 19.685 ( -0.066 0.000 0.768) 0.771 19.722 ( -0.106 0.000 -0.634) 0.643 19.817 ( -0.947 0.000 -1.148) 1.488 20.059 ( 1.124 0.000 -6.632) 6.727 20.121 ( -2.342 0.000 13.632) 13.832 20.471 ( -2.878 0.000 12.716) 13.038 20.787 ( 3.891 0.000 -1.976) 4.364 21.073 ( -2.567 0.000 -1.837) 3.156 21.186 ( 0.800 0.000 -8.706) 8.743 21.436 ( 0.329 0.000 -3.914) 3.927 21.500 ( -1.700 0.000 2.546) 3.062 21.584 ( 0.115 0.000 -2.615) 2.618 21.932 ( 0.134 0.000 2.753) 2.756 21.969 ( 2.465 0.000 -0.328) 2.486 ======================= Grid point 48 (19/65) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -19.644 0.000 -8.412) 21.369 0.831 ( -18.850 0.000 4.464) 19.372 1.147 ( -10.330 0.000 7.667) 12.864 1.187 ( 5.484 0.000 1.176) 5.608 1.310 ( 4.803 0.000 -5.773) 7.509 1.365 ( 3.065 0.000 2.395) 3.890 1.495 ( -14.824 0.000 3.311) 15.189 1.540 ( 0.585 0.000 0.218) 0.624 1.544 ( -8.561 0.000 -2.481) 8.913 1.666 ( 6.357 0.000 3.830) 7.422 1.700 ( 1.415 0.000 -0.739) 1.596 1.824 ( -1.159 0.000 -3.738) 3.913 1.959 ( 0.192 0.000 -0.671) 0.697 1.994 ( -0.559 0.000 0.539) 0.777 2.017 ( -2.451 0.000 0.931) 2.622 2.167 ( -1.085 0.000 -3.421) 3.589 2.222 ( 0.397 0.000 -2.619) 2.649 2.330 ( -9.204 0.000 1.575) 9.338 2.382 ( -0.101 0.000 1.991) 1.994 2.418 ( 1.736 0.000 1.263) 2.146 2.486 ( 1.304 0.000 -1.625) 2.084 2.614 ( -0.265 0.000 1.609) 1.630 2.657 ( 3.778 0.000 -4.887) 6.177 2.661 ( 6.492 0.000 -4.728) 8.031 2.714 ( 1.756 0.000 -2.584) 3.124 2.741 ( 5.566 0.000 10.092) 11.525 2.792 ( -2.903 0.000 -3.965) 4.914 2.813 ( -2.970 0.000 -0.461) 3.006 2.923 ( 0.991 0.000 3.060) 3.216 2.950 ( 2.920 0.000 0.971) 3.077 3.006 ( 0.792 0.000 1.792) 1.959 3.010 ( -0.129 0.000 0.360) 0.383 3.055 ( 5.974 0.000 -2.849) 6.619 3.144 ( 6.374 0.000 -2.512) 6.851 3.195 ( 1.957 0.000 0.266) 1.975 3.265 ( -1.186 0.000 -0.693) 1.374 3.454 ( -2.176 0.000 0.134) 2.180 3.594 ( 0.944 0.000 -4.667) 4.761 3.667 ( 0.791 0.000 3.338) 3.430 3.822 ( 2.951 0.000 -0.486) 2.991 3.827 ( -4.579 0.000 2.690) 5.310 4.033 ( 0.648 0.000 -3.488) 3.548 4.150 ( -2.245 0.000 0.497) 2.299 4.205 ( -5.902 0.000 7.115) 9.244 4.357 ( 5.237 0.000 1.152) 5.362 4.619 ( 3.722 0.000 -0.004) 3.722 4.644 ( -0.653 0.000 4.437) 4.485 4.809 ( 3.168 0.000 -1.022) 3.329 4.944 ( 0.474 0.000 -1.856) 1.915 5.016 ( -1.926 0.000 -1.976) 2.759 5.092 ( -2.444 0.000 4.017) 4.702 5.118 ( -2.031 0.000 3.505) 4.051 5.260 ( 0.704 0.000 0.300) 0.765 5.320 ( 0.807 0.000 2.873) 2.984 5.401 ( 3.397 0.000 -4.255) 5.445 5.535 ( -0.200 0.000 2.491) 2.499 5.582 ( -6.946 0.000 -1.624) 7.133 5.641 ( 1.444 0.000 0.395) 1.497 5.724 ( 1.140 0.000 2.248) 2.520 5.757 ( 1.849 0.000 -2.379) 3.013 5.859 ( -5.072 0.000 -2.893) 5.839 6.152 ( -0.184 0.000 2.233) 2.241 6.337 ( 5.004 0.000 -9.196) 10.469 6.403 ( 2.594 0.000 -9.376) 9.729 6.588 ( 1.941 0.000 -2.583) 3.231 6.650 ( -1.239 0.000 1.814) 2.197 6.784 ( -3.539 0.000 4.199) 5.491 6.806 ( -3.577 0.000 -7.904) 8.676 6.943 ( -0.440 0.000 2.059) 2.106 7.054 ( 2.823 0.000 1.511) 3.202 7.072 ( -1.134 0.000 1.603) 1.963 7.251 ( 3.986 0.000 4.651) 6.125 8.463 ( 5.206 0.000 5.621) 7.661 8.548 ( -8.490 0.000 9.751) 12.929 8.609 ( -6.471 0.000 -3.856) 7.533 8.881 ( 2.322 0.000 3.871) 4.514 8.909 ( 4.607 0.000 -2.609) 5.295 9.122 ( 0.962 0.000 -3.224) 3.364 9.333 ( -3.074 0.000 -1.265) 3.324 9.453 ( -4.350 0.000 0.315) 4.362 9.607 ( 2.494 0.000 -5.408) 5.955 9.650 ( -1.860 0.000 -3.338) 3.821 9.755 ( 4.033 0.000 0.784) 4.109 9.780 ( -4.136 0.000 -0.723) 4.199 9.847 ( -1.596 0.000 10.898) 11.014 9.985 ( -2.015 0.000 2.754) 3.412 10.036 ( 2.457 0.000 -1.678) 2.975 10.265 ( 6.268 0.000 -0.828) 6.322 10.372 ( 3.501 0.000 -5.749) 6.731 10.421 ( 1.125 0.000 -1.394) 1.791 10.436 ( 0.357 0.000 0.463) 0.585 10.533 ( -0.098 0.000 -1.745) 1.747 19.443 ( -1.402 0.000 0.426) 1.465 19.600 ( 1.558 0.000 -6.456) 6.641 19.675 ( -1.445 0.000 0.710) 1.610 19.712 ( -0.062 0.000 -0.554) 0.557 19.800 ( -0.232 0.000 0.139) 0.270 19.945 ( -5.927 0.000 -7.559) 9.606 20.210 ( -0.843 0.000 16.415) 16.436 20.414 ( -6.751 0.000 5.253) 8.555 20.985 ( 9.060 0.000 7.786) 11.946 21.040 ( 1.427 0.000 -3.400) 3.687 21.137 ( 1.856 0.000 -9.858) 10.031 21.376 ( -2.572 0.000 -7.721) 8.138 21.483 ( -1.026 0.000 0.769) 1.282 21.591 ( 2.691 0.000 -1.833) 3.256 21.933 ( -2.219 0.000 2.109) 3.061 22.022 ( 2.186 0.000 1.965) 2.939 ======================= Grid point 49 (20/65) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( -15.284 0.000 7.964) 17.235 0.509 ( -19.628 0.000 10.818) 22.412 0.913 ( -28.678 0.000 25.778) 38.561 1.128 ( -9.392 0.000 4.267) 10.316 1.260 ( 4.252 0.000 -0.802) 4.327 1.378 ( -0.615 0.000 -4.689) 4.729 1.406 ( 4.437 0.000 1.883) 4.819 1.542 ( 0.221 0.000 -1.322) 1.341 1.598 ( 6.483 0.000 0.546) 6.506 1.720 ( 1.241 0.000 0.002) 1.241 1.747 ( -3.804 0.000 -6.142) 7.224 1.817 ( 3.542 0.000 2.027) 4.081 1.973 ( 0.315 0.000 -2.696) 2.714 2.003 ( 0.919 0.000 0.533) 1.063 2.025 ( 2.633 0.000 4.663) 5.355 2.077 ( -6.920 0.000 -3.372) 7.698 2.127 ( -1.539 0.000 -0.651) 1.671 2.253 ( -3.924 0.000 4.751) 6.162 2.387 ( 0.068 0.000 -2.280) 2.281 2.453 ( 0.229 0.000 2.343) 2.354 2.514 ( 2.780 0.000 -2.341) 3.635 2.619 ( 2.550 0.000 -1.815) 3.130 2.653 ( 1.834 0.000 -5.702) 5.990 2.719 ( -0.428 0.000 0.133) 0.448 2.740 ( 0.634 0.000 -0.533) 0.828 2.743 ( 1.401 0.000 -0.557) 1.508 2.791 ( -2.789 0.000 2.668) 3.859 2.847 ( 6.424 0.000 -0.478) 6.442 2.920 ( -3.611 0.000 2.710) 4.515 2.967 ( 0.597 0.000 -1.424) 1.544 3.028 ( 2.089 0.000 -1.266) 2.442 3.040 ( 1.747 0.000 0.180) 1.756 3.192 ( 1.551 0.000 -1.415) 2.100 3.215 ( 2.623 0.000 -1.979) 3.286 3.247 ( 3.909 0.000 4.525) 5.980 3.252 ( 0.945 0.000 -1.818) 2.049 3.456 ( 2.614 0.000 -0.035) 2.614 3.580 ( 0.562 0.000 -2.419) 2.484 3.702 ( 0.113 0.000 3.179) 3.181 3.763 ( -3.561 0.000 2.571) 4.392 3.838 ( 0.354 0.000 -4.296) 4.310 3.987 ( -2.138 0.000 -3.674) 4.251 4.134 ( 0.078 0.000 0.110) 0.135 4.151 ( -5.243 0.000 5.396) 7.523 4.544 ( 11.001 0.000 4.783) 11.995 4.688 ( 3.088 0.000 5.809) 6.579 4.712 ( 5.469 0.000 0.075) 5.469 4.855 ( 1.881 0.000 -0.899) 2.085 4.908 ( -3.407 0.000 -1.425) 3.693 4.972 ( -0.304 0.000 -1.736) 1.763 5.085 ( -0.310 0.000 2.226) 2.247 5.099 ( -1.836 0.000 1.905) 2.646 5.249 ( -1.962 0.000 1.393) 2.407 5.364 ( -2.850 0.000 -3.019) 4.152 5.371 ( 1.874 0.000 1.364) 2.318 5.506 ( 0.835 0.000 0.137) 0.847 5.570 ( 1.237 0.000 3.661) 3.865 5.641 ( -2.374 0.000 -4.003) 4.655 5.686 ( -7.516 0.000 3.097) 8.129 5.752 ( 1.064 0.000 -1.870) 2.152 5.787 ( 1.671 0.000 0.288) 1.696 6.151 ( -1.363 0.000 1.849) 2.297 6.235 ( -14.765 0.000 -29.116) 32.646 6.342 ( 1.577 0.000 -4.004) 4.303 6.590 ( -1.617 0.000 -3.712) 4.049 6.601 ( 0.542 0.000 -0.933) 1.079 6.743 ( 0.298 0.000 2.934) 2.949 6.773 ( -1.150 0.000 5.153) 5.280 6.972 ( 1.591 0.000 1.819) 2.417 7.062 ( -1.172 0.000 1.483) 1.890 7.114 ( 1.688 0.000 1.186) 2.063 7.441 ( 12.565 0.000 3.176) 12.960 8.427 ( -10.888 0.000 5.020) 11.990 8.492 ( -2.868 0.000 -3.109) 4.230 8.613 ( 4.704 0.000 4.986) 6.854 8.875 ( -1.442 0.000 -2.880) 3.221 8.990 ( 5.012 0.000 4.617) 6.814 9.218 ( 6.413 0.000 -0.445) 6.429 9.231 ( -5.892 0.000 -2.242) 6.304 9.372 ( -3.619 0.000 0.572) 3.664 9.562 ( -2.657 0.000 -2.864) 3.906 9.639 ( 4.399 0.000 0.860) 4.482 9.714 ( -2.205 0.000 0.995) 2.419 9.833 ( 3.240 0.000 -2.754) 4.252 9.924 ( -2.282 0.000 3.357) 4.059 9.972 ( 0.843 0.000 9.933) 9.969 10.110 ( 4.993 0.000 -0.395) 5.008 10.335 ( 0.338 0.000 -3.153) 3.171 10.345 ( -0.239 0.000 -9.845) 9.848 10.404 ( 1.373 0.000 -1.618) 2.122 10.458 ( 0.713 0.000 2.619) 2.715 10.546 ( 1.864 0.000 -1.531) 2.412 19.411 ( -2.191 0.000 0.656) 2.287 19.535 ( -3.204 0.000 -7.529) 8.182 19.660 ( -0.758 0.000 1.452) 1.638 19.727 ( 1.587 0.000 1.283) 2.041 19.790 ( -4.611 0.000 -3.344) 5.696 19.806 ( -0.489 0.000 2.514) 2.561 20.345 ( -3.706 0.000 2.150) 4.285 20.351 ( 2.388 0.000 14.132) 14.332 21.028 ( 0.134 0.000 -1.792) 1.797 21.082 ( -1.004 0.000 -7.726) 7.791 21.174 ( 4.168 0.000 4.406) 6.065 21.243 ( -1.638 0.000 -8.916) 9.066 21.478 ( -0.130 0.000 0.292) 0.319 21.649 ( 3.910 0.000 -0.809) 3.993 21.886 ( -3.314 0.000 0.471) 3.348 22.061 ( 0.142 0.000 -0.030) 0.146 ======================= Grid point 50 (21/65) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 2.270 16.460 12.963) 21.074 0.637 ( 5.504 11.758 16.972) 21.368 1.087 ( -3.209 20.949 24.464) 32.367 1.153 ( -0.877 2.763 6.104) 6.758 1.366 ( -0.565 5.038 -5.763) 7.675 1.457 ( -0.214 6.412 0.716) 6.456 1.511 ( -0.798 1.019 -1.211) 1.773 1.566 ( 0.911 5.929 0.777) 6.049 1.625 ( -0.516 2.666 -8.995) 9.396 1.698 ( 0.904 -0.520 2.237) 2.468 1.762 ( -1.964 0.152 -0.144) 1.976 1.879 ( 1.704 1.422 -2.177) 3.108 1.936 ( 1.090 2.960 -1.137) 3.353 1.967 ( 1.713 -3.337 -0.360) 3.768 2.042 ( 0.716 1.104 1.496) 1.992 2.121 ( -2.471 4.829 1.969) 5.770 2.163 ( 2.313 4.321 -1.427) 5.104 2.272 ( -1.036 3.493 1.262) 3.856 2.366 ( -0.176 0.525 -0.818) 0.988 2.414 ( -0.497 -2.903 0.939) 3.092 2.563 ( 2.582 0.892 -2.057) 3.420 2.628 ( -1.003 -2.961 -1.395) 3.423 2.673 ( 1.263 0.265 -0.737) 1.486 2.707 ( 1.570 2.421 -0.855) 3.010 2.756 ( -0.922 0.100 1.831) 2.053 2.787 ( 1.212 -0.184 1.077) 1.632 2.800 ( -2.939 1.280 0.735) 3.289 2.841 ( -0.479 -1.429 -1.059) 1.842 2.875 ( 1.034 -1.467 1.237) 2.180 2.976 ( 0.052 -1.260 -2.254) 2.583 3.060 ( -0.624 -0.355 -1.205) 1.403 3.070 ( -0.652 2.838 -1.308) 3.192 3.159 ( 2.355 -1.231 -0.978) 2.832 3.200 ( -1.224 -0.768 -1.312) 1.951 3.259 ( 0.172 0.884 2.610) 2.761 3.400 ( -1.429 0.988 0.835) 1.928 3.467 ( -1.269 3.902 -2.710) 4.918 3.600 ( 2.366 1.355 -3.701) 4.597 3.721 ( -1.394 2.410 1.171) 3.020 3.766 ( -0.454 2.438 -2.759) 3.709 3.866 ( -2.073 5.734 -3.155) 6.865 4.058 ( 5.157 3.365 -2.024) 6.481 4.104 ( 4.904 -0.319 3.023) 5.769 4.168 ( -0.795 1.543 0.946) 1.977 4.497 ( -3.218 -8.995 5.475) 11.012 4.606 ( -5.433 -8.513 5.104) 11.315 4.789 ( -1.628 -3.419 2.345) 4.454 4.858 ( -2.108 -0.262 0.741) 2.250 4.875 ( 2.124 -0.639 -0.992) 2.430 4.976 ( 5.834 -2.940 -4.679) 8.036 5.088 ( -1.298 0.156 3.559) 3.791 5.175 ( -3.955 -1.640 1.830) 4.656 5.212 ( -1.780 0.395 -2.246) 2.893 5.276 ( -1.739 1.299 -2.564) 3.360 5.352 ( 2.065 -2.154 -0.909) 3.119 5.447 ( -4.783 -3.608 -2.146) 6.364 5.494 ( 1.564 -4.733 -1.611) 5.238 5.555 ( -3.178 -2.723 -1.758) 4.539 5.604 ( 1.516 -2.345 3.728) 4.658 5.681 ( -4.350 1.219 -2.967) 5.404 5.792 ( 2.257 2.227 -0.102) 3.173 5.960 ( 9.713 0.207 1.339) 9.807 6.121 ( -0.778 -1.952 2.282) 3.102 6.341 ( 3.303 -3.016 -2.471) 5.110 6.514 ( 1.001 -3.551 1.608) 4.025 6.623 ( -0.177 0.719 -1.255) 1.457 6.758 ( 0.764 -1.164 3.658) 3.914 6.885 ( -0.265 2.291 1.220) 2.609 7.004 ( -1.197 -0.631 1.407) 1.953 7.097 ( 0.383 3.744 0.740) 3.835 7.138 ( 0.238 0.126 1.407) 1.433 7.490 ( -5.188 -7.233 -11.106) 14.233 8.283 ( -0.006 1.316 1.355) 1.889 8.448 ( 2.350 -1.681 -1.445) 3.230 8.567 ( -1.135 -3.516 5.914) 6.974 8.909 ( 1.697 0.165 -1.816) 2.491 9.009 ( -4.730 -2.562 1.222) 5.516 9.117 ( 5.194 -6.166 0.659) 8.089 9.142 ( -0.732 -10.504 -0.124) 10.530 9.299 ( -0.840 -1.203 -0.250) 1.489 9.521 ( 0.315 0.035 -1.898) 1.925 9.662 ( -7.475 1.036 -2.993) 8.118 9.765 ( -0.581 -1.873 -0.438) 2.010 9.815 ( 1.627 2.614 3.326) 4.532 9.946 ( 3.913 9.111 3.864) 10.642 10.082 ( -0.598 4.382 0.327) 4.434 10.236 ( -0.532 -1.654 -0.798) 1.912 10.255 ( 2.385 4.137 1.791) 5.100 10.326 ( -3.072 0.748 -1.449) 3.478 10.473 ( -0.805 4.467 -3.325) 5.626 10.534 ( 1.616 -2.617 0.043) 3.076 10.605 ( 1.527 5.559 -1.232) 5.896 19.460 ( -3.720 3.229 -1.895) 5.278 19.523 ( 6.689 3.269 -2.688) 7.916 19.694 ( -1.044 3.066 1.812) 3.711 19.728 ( 0.107 1.891 -0.611) 1.991 19.840 ( 4.032 1.311 3.881) 5.748 19.848 ( 0.243 2.258 3.892) 4.506 20.136 ( -3.913 -5.331 3.780) 7.618 20.520 ( -8.617 11.430 -4.579) 15.029 20.902 ( -4.033 -6.523 -6.255) 9.897 21.105 ( 2.167 -9.734 -5.793) 11.533 21.212 ( 0.142 -1.108 2.132) 2.407 21.330 ( 13.614 1.892 -2.170) 13.915 21.487 ( -0.013 0.628 1.598) 1.717 21.663 ( -0.944 -1.322 -0.142) 1.630 21.807 ( -0.458 -2.672 2.948) 4.005 21.939 ( -1.302 -2.643 4.276) 5.192 ======================= Grid point 51 (22/65) ======================= q-point: ( 0.20 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 10.970 12.455 12.234) 20.619 0.887 ( 7.066 12.609 14.772) 20.666 1.184 ( 3.283 -0.058 1.637) 3.668 1.307 ( -0.220 2.012 -1.725) 2.659 1.387 ( -3.517 -0.308 -3.318) 4.845 1.430 ( 9.145 4.740 13.704) 17.144 1.472 ( -1.817 3.860 -1.982) 4.704 1.527 ( -2.575 1.717 -2.675) 4.091 1.647 ( 4.117 5.923 3.752) 8.131 1.661 ( -5.219 5.363 1.679) 7.669 1.762 ( 0.035 -2.440 2.391) 3.416 1.832 ( -0.191 1.155 -3.860) 4.033 1.935 ( -0.311 5.577 -0.104) 5.587 1.967 ( -0.869 -0.818 -2.487) 2.759 2.041 ( -1.509 0.017 1.622) 2.215 2.161 ( 4.153 6.171 -0.633) 7.465 2.231 ( 4.364 2.440 1.186) 5.139 2.307 ( 2.055 0.091 1.450) 2.517 2.347 ( 0.324 -0.092 -1.521) 1.558 2.405 ( -1.797 -2.036 1.340) 3.028 2.567 ( -1.201 2.394 -1.344) 2.997 2.614 ( 1.543 -1.072 -2.686) 3.278 2.652 ( -3.561 2.136 -1.441) 4.395 2.698 ( -2.198 0.627 -0.080) 2.287 2.766 ( 3.287 -0.393 -2.192) 3.970 2.788 ( 1.379 0.251 3.026) 3.335 2.819 ( -1.555 -1.807 -0.169) 2.390 2.827 ( -0.421 -0.655 0.429) 0.889 2.912 ( 0.258 1.509 2.213) 2.691 2.933 ( -2.324 -2.391 -1.655) 3.723 3.016 ( -1.084 5.309 -2.346) 5.905 3.037 ( -0.525 0.189 -1.682) 1.772 3.143 ( -2.384 1.323 -4.208) 5.014 3.166 ( 0.400 -0.673 -2.675) 2.788 3.233 ( -6.793 0.576 -1.241) 6.929 3.319 ( -2.356 3.178 1.785) 4.340 3.450 ( -0.819 2.674 1.436) 3.144 3.601 ( 0.664 -0.317 -1.273) 1.471 3.690 ( -0.882 2.019 -1.859) 2.883 3.772 ( 1.081 2.542 0.266) 2.775 3.867 ( 2.031 5.099 1.064) 5.591 4.057 ( 0.374 2.218 -1.658) 2.794 4.164 ( 1.044 0.214 0.045) 1.066 4.245 ( 3.983 2.424 -1.665) 4.951 4.443 ( -10.152 -5.051 9.539) 14.818 4.541 ( -3.280 -8.195 3.486) 9.490 4.682 ( -6.752 -2.497 -0.353) 7.207 4.856 ( -0.358 0.278 0.250) 0.518 4.886 ( 2.721 -4.294 -4.257) 6.631 5.037 ( 2.985 -0.593 -1.719) 3.495 5.071 ( -4.235 -1.867 4.050) 6.150 5.086 ( -3.418 1.889 1.811) 4.305 5.209 ( 2.040 0.500 2.363) 3.162 5.277 ( 1.464 0.465 -3.672) 3.980 5.336 ( 1.660 3.807 -2.986) 5.115 5.460 ( 5.305 -7.086 -0.097) 8.853 5.521 ( 0.822 -1.872 1.133) 2.337 5.556 ( 2.290 -3.266 -1.950) 4.440 5.630 ( 0.995 -0.440 -0.388) 1.155 5.685 ( 1.772 -3.153 0.471) 3.648 5.835 ( 2.692 -2.110 -1.938) 3.932 6.102 ( 0.304 -3.145 1.670) 3.574 6.157 ( 7.594 -3.601 -5.626) 10.113 6.379 ( 2.197 -2.759 -2.190) 4.151 6.557 ( 1.142 -5.736 2.408) 6.325 6.616 ( 0.751 1.509 -1.576) 2.308 6.812 ( 2.203 -1.447 2.461) 3.606 6.872 ( -2.378 -0.111 1.153) 2.646 6.980 ( -1.582 -0.656 0.626) 1.824 7.107 ( -0.975 2.468 1.316) 2.962 7.150 ( -0.184 1.958 1.068) 2.238 7.273 ( -7.660 -1.890 -4.575) 9.120 8.275 ( -0.694 -1.687 1.846) 2.595 8.544 ( 5.430 -1.381 0.790) 5.659 8.575 ( -1.703 -1.168 5.412) 5.793 8.871 ( -4.163 -5.291 -1.492) 6.895 8.956 ( -2.804 -3.194 -1.436) 4.486 9.151 ( 3.716 -3.518 1.189) 5.253 9.227 ( 5.607 -6.153 -0.234) 8.327 9.314 ( 1.585 -2.405 -0.681) 2.960 9.533 ( 1.215 -0.985 0.313) 1.596 9.592 ( 1.869 -0.210 -0.094) 1.883 9.712 ( -3.200 -3.376 -1.514) 4.892 9.854 ( -2.052 5.057 6.822) 8.736 10.007 ( -4.039 0.661 -5.649) 6.976 10.033 ( -1.657 8.639 2.233) 9.076 10.178 ( 1.048 5.518 1.000) 5.705 10.254 ( -2.409 3.885 1.892) 4.948 10.355 ( 4.551 3.045 -2.372) 5.967 10.446 ( -0.380 2.934 -2.269) 3.729 10.565 ( -2.799 4.515 -5.256) 7.473 10.575 ( 1.379 0.272 0.812) 1.624 19.420 ( 0.406 0.631 -0.170) 0.769 19.584 ( 1.941 0.928 -3.407) 4.030 19.694 ( 0.383 2.187 0.712) 2.332 19.747 ( 1.352 3.156 0.367) 3.453 19.875 ( -0.337 3.364 2.003) 3.929 19.976 ( 5.706 -0.627 3.297) 6.620 20.149 ( -0.081 1.849 7.349) 7.579 20.377 ( -3.206 2.630 2.751) 4.976 20.761 ( -5.043 -10.054 -7.601) 13.575 21.062 ( -2.737 -9.114 -3.499) 10.139 21.221 ( 0.855 0.290 -2.084) 2.271 21.440 ( 2.639 -0.221 -3.556) 4.434 21.507 ( -0.253 0.878 2.893) 3.034 21.617 ( -1.969 -0.550 -1.861) 2.765 21.888 ( 3.549 -0.114 4.125) 5.442 21.947 ( 0.601 -0.269 -1.526) 1.662 ======================= Grid point 52 (23/65) ======================= q-point: ( 0.40 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 2.356 8.734 3.808) 9.815 1.123 ( 5.102 4.929 1.999) 7.371 1.198 ( -7.500 3.536 2.888) 8.780 1.235 ( -2.546 5.593 0.644) 6.179 1.304 ( 3.381 0.948 -2.931) 4.573 1.400 ( -2.174 3.863 -3.445) 5.614 1.467 ( -2.289 1.638 6.555) 7.134 1.522 ( -1.553 0.656 2.334) 2.879 1.652 ( 1.369 -0.600 -3.456) 3.766 1.684 ( -0.399 4.634 -4.506) 6.476 1.778 ( 0.452 -1.719 1.676) 2.443 1.869 ( -3.701 1.800 -0.806) 4.194 1.943 ( 2.389 -0.793 -4.635) 5.275 2.020 ( 0.651 -0.443 -0.284) 0.837 2.080 ( 9.747 2.727 10.252) 14.407 2.211 ( 1.067 4.028 -0.603) 4.210 2.248 ( -6.554 0.847 -0.952) 6.677 2.309 ( 1.716 -2.242 4.006) 4.901 2.369 ( 0.680 1.406 0.404) 1.614 2.433 ( 3.481 0.247 1.244) 3.705 2.478 ( -6.588 3.037 0.332) 7.262 2.584 ( -2.149 2.829 1.450) 3.838 2.625 ( 0.910 5.590 -2.452) 6.171 2.676 ( 1.116 -1.825 -1.156) 2.432 2.724 ( -3.436 1.259 -3.372) 4.976 2.777 ( -0.805 0.981 -0.110) 1.274 2.821 ( -1.055 -2.379 -0.186) 2.609 2.854 ( 2.717 0.924 2.932) 4.103 2.897 ( -0.282 -1.238 -1.267) 1.794 2.933 ( -0.113 0.136 2.381) 2.388 3.011 ( 1.342 7.200 -3.157) 7.975 3.027 ( -0.207 0.890 -0.408) 1.001 3.088 ( -1.198 3.032 -1.524) 3.599 3.107 ( 0.102 2.193 -4.639) 5.133 3.160 ( 1.474 -0.087 -2.140) 2.600 3.314 ( -1.612 3.166 1.927) 4.042 3.459 ( 0.270 -0.071 1.994) 2.013 3.589 ( -0.589 -2.472 -3.427) 4.267 3.667 ( -0.020 2.532 -0.864) 2.676 3.792 ( 1.012 2.965 0.912) 3.263 3.913 ( -0.105 5.125 3.091) 5.986 4.063 ( 1.518 2.851 -1.633) 3.619 4.182 ( -1.783 -1.081 2.341) 3.135 4.236 ( -3.680 -0.588 1.958) 4.210 4.353 ( -2.535 1.523 2.922) 4.157 4.533 ( -0.905 -6.133 2.782) 6.795 4.585 ( -2.452 -2.961 0.522) 3.879 4.812 ( -1.288 0.462 -2.654) 2.986 4.916 ( 2.906 -2.214 -4.347) 5.678 5.018 ( -2.130 -3.871 4.702) 6.452 5.091 ( -0.055 0.042 1.562) 1.564 5.100 ( 1.851 -0.021 1.107) 2.157 5.239 ( 0.247 0.271 0.068) 0.373 5.302 ( 2.050 0.719 0.457) 2.220 5.350 ( 2.224 -0.071 -3.342) 4.015 5.526 ( -0.131 -2.456 1.110) 2.698 5.549 ( 2.270 -6.314 -1.775) 6.940 5.603 ( 2.247 -2.268 2.140) 3.843 5.647 ( -0.198 -2.393 0.496) 2.452 5.718 ( 3.029 -1.645 -0.780) 3.534 5.857 ( 1.310 -4.652 -2.632) 5.503 6.103 ( -0.897 -3.022 2.208) 3.849 6.218 ( 4.737 -5.486 -7.941) 10.751 6.377 ( -0.217 -4.592 -3.196) 5.598 6.564 ( -2.728 -6.400 3.336) 7.715 6.626 ( 1.893 2.997 -2.846) 4.546 6.816 ( -2.236 -1.932 -1.776) 3.448 6.876 ( 2.642 1.145 0.574) 2.936 6.969 ( -0.084 -0.458 0.511) 0.691 7.041 ( -5.207 -0.307 0.870) 5.288 7.139 ( -0.879 3.811 0.338) 3.926 7.224 ( 1.389 2.355 2.036) 3.409 8.312 ( 2.612 -3.345 2.818) 5.095 8.549 ( -5.624 -4.846 7.502) 10.554 8.665 ( 4.225 -2.692 -0.287) 5.018 8.777 ( -2.576 -6.822 -3.398) 8.045 8.880 ( -1.881 0.702 0.348) 2.037 9.207 ( 0.305 1.568 -5.435) 5.665 9.303 ( 0.763 -6.780 -0.584) 6.847 9.352 ( 4.030 -3.508 2.242) 5.794 9.583 ( 3.516 -1.390 -1.877) 4.221 9.632 ( -2.366 -3.943 -0.392) 4.615 9.675 ( 2.426 -0.854 3.826) 4.611 9.837 ( -4.989 2.429 7.073) 8.990 9.888 ( -1.919 1.357 -4.746) 5.296 10.014 ( 0.772 2.479 0.993) 2.779 10.201 ( -2.959 6.733 -0.277) 7.360 10.239 ( -0.820 10.139 -1.000) 10.221 10.397 ( 2.907 1.404 -2.806) 4.277 10.456 ( 2.242 4.063 0.811) 4.711 10.480 ( 0.279 5.836 -3.842) 6.992 10.584 ( -0.881 2.443 -0.300) 2.614 19.446 ( 1.566 -0.330 -0.076) 1.602 19.566 ( -0.288 -2.087 -3.351) 3.958 19.709 ( 0.277 2.325 0.883) 2.503 19.772 ( 0.714 3.767 0.464) 3.862 19.856 ( -1.697 3.413 -1.318) 4.033 20.059 ( 0.839 0.585 -2.374) 2.585 20.150 ( -2.924 1.903 5.502) 6.514 20.444 ( -2.768 -2.510 11.475) 12.068 20.695 ( 7.341 -8.136 -1.808) 11.106 20.986 ( -2.178 -7.834 -1.819) 8.332 21.201 ( 0.015 1.377 -5.320) 5.495 21.439 ( 0.562 0.106 -3.777) 3.821 21.510 ( -1.777 0.876 2.465) 3.163 21.581 ( -0.215 -0.308 -1.802) 1.841 21.922 ( -0.479 -0.705 -0.903) 1.242 21.980 ( 2.293 0.440 1.386) 2.715 ======================= Grid point 53 (24/65) ======================= q-point: (-0.40 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -15.977 8.216 -6.318) 19.045 0.917 ( -16.415 7.347 0.987) 18.011 1.178 ( -4.864 2.959 5.668) 8.034 1.330 ( 2.892 10.762 -0.284) 11.148 1.354 ( 3.630 3.796 -2.170) 5.683 1.436 ( 3.829 5.822 1.407) 7.109 1.508 ( -0.284 -0.312 0.772) 0.880 1.551 ( 1.782 1.869 2.491) 3.588 1.599 ( -10.164 3.938 3.900) 11.576 1.642 ( -1.045 0.758 0.409) 1.354 1.721 ( 0.667 2.976 -1.997) 3.646 1.835 ( 2.898 0.100 -2.832) 4.053 1.946 ( 1.635 -1.750 -4.536) 5.130 1.994 ( -5.725 3.013 0.701) 6.508 2.065 ( -1.169 2.456 1.572) 3.141 2.218 ( -1.751 3.611 -0.452) 4.039 2.244 ( 1.969 2.257 -0.505) 3.037 2.335 ( -8.496 0.332 1.294) 8.601 2.384 ( -1.086 0.353 3.503) 3.684 2.404 ( -0.030 0.062 0.420) 0.426 2.474 ( 3.360 -1.583 -2.001) 4.219 2.605 ( 1.946 -0.522 1.550) 2.543 2.669 ( 3.457 1.710 -2.532) 4.614 2.686 ( 2.392 -0.302 -1.859) 3.044 2.711 ( 1.686 0.752 -0.751) 1.993 2.757 ( -2.485 -1.703 -2.419) 3.864 2.777 ( 0.191 3.374 1.337) 3.634 2.893 ( -2.536 3.033 1.784) 4.337 2.919 ( 0.883 0.748 2.895) 3.117 2.964 ( 3.142 -0.545 3.074) 4.430 3.019 ( 1.054 0.446 -1.503) 1.889 3.042 ( 0.093 5.409 -0.739) 5.460 3.050 ( 4.185 2.687 -1.644) 5.238 3.162 ( 4.371 -0.230 -1.962) 4.796 3.192 ( 3.141 0.610 -1.041) 3.364 3.291 ( -0.714 3.363 0.409) 3.462 3.473 ( 0.017 1.886 0.411) 1.930 3.560 ( 1.044 -3.060 -3.213) 4.558 3.672 ( 0.525 2.246 1.232) 2.615 3.831 ( 2.771 1.176 -1.643) 3.429 3.884 ( -5.085 5.273 3.429) 8.088 4.076 ( 0.777 3.813 -2.328) 4.534 4.116 ( -3.975 -2.879 1.762) 5.215 4.218 ( -2.464 0.995 3.875) 4.699 4.385 ( 4.314 2.509 0.732) 5.044 4.561 ( 0.568 -6.036 4.677) 7.657 4.594 ( 2.558 -3.288 0.727) 4.229 4.794 ( 1.247 -2.134 -2.788) 3.726 4.927 ( 1.451 -0.804 -2.872) 3.317 5.011 ( -2.680 -2.605 0.958) 3.858 5.072 ( -2.663 -0.878 3.244) 4.288 5.139 ( 1.206 1.424 1.470) 2.376 5.236 ( -1.094 -1.953 0.529) 2.300 5.333 ( 1.379 1.129 1.293) 2.201 5.385 ( 3.613 -1.393 -3.608) 5.292 5.508 ( -3.518 -4.511 -1.991) 6.057 5.538 ( -0.397 -2.934 0.230) 2.969 5.582 ( -2.826 -6.145 0.234) 6.768 5.681 ( 0.281 -1.755 2.176) 2.810 5.771 ( 1.942 -0.820 0.796) 2.254 5.838 ( -1.522 -1.540 -1.189) 2.470 6.109 ( -0.494 -3.656 2.514) 4.464 6.219 ( 1.420 -9.392 -9.172) 13.204 6.329 ( -1.361 -6.014 -3.868) 7.279 6.528 ( -2.939 -4.553 2.232) 5.861 6.633 ( 1.117 2.224 -2.538) 3.555 6.769 ( -1.660 -1.051 -1.130) 2.267 6.896 ( -0.911 3.800 -0.744) 3.978 6.968 ( 0.477 1.263 0.405) 1.410 7.030 ( 2.799 -0.742 1.289) 3.170 7.126 ( -1.054 3.377 0.937) 3.660 7.303 ( 5.988 2.251 1.782) 6.641 8.394 ( 0.687 -6.430 6.200) 8.959 8.474 ( -5.685 -5.831 3.861) 9.012 8.603 ( -4.888 -1.486 -3.013) 5.931 8.825 ( 4.874 -4.073 1.641) 6.560 8.927 ( 4.629 -1.471 0.295) 4.866 9.098 ( -4.127 -0.053 -7.003) 8.129 9.279 ( -3.027 -4.697 -0.128) 5.589 9.387 ( -2.156 -3.487 1.071) 4.237 9.582 ( -0.037 -4.305 -1.294) 4.495 9.641 ( 1.697 2.162 -2.525) 3.732 9.712 ( 0.527 -0.681 2.113) 2.282 9.840 ( -2.055 0.084 8.796) 9.033 9.898 ( 4.042 3.896 -1.544) 5.823 10.046 ( 0.126 4.727 0.202) 4.733 10.133 ( -0.232 6.490 -2.437) 6.936 10.193 ( -0.907 1.421 -1.905) 2.544 10.411 ( 0.369 -0.378 -0.680) 0.862 10.502 ( 1.187 5.665 1.914) 6.096 10.532 ( 2.743 5.947 -3.318) 7.342 10.552 ( 1.175 4.737 -1.452) 5.092 19.451 ( -1.146 0.603 0.133) 1.302 19.544 ( 1.123 -3.417 -3.628) 5.109 19.712 ( -1.229 3.315 1.781) 3.958 19.777 ( -0.039 4.453 -0.466) 4.478 19.820 ( -0.637 2.202 -0.695) 2.396 19.950 ( -6.121 0.545 -7.051) 9.353 20.160 ( -3.231 -4.467 9.073) 10.617 20.473 ( 0.947 4.612 8.033) 9.311 20.920 ( 10.398 -7.638 1.041) 12.943 20.978 ( 1.548 -3.512 4.861) 6.194 21.148 ( 0.069 0.693 -7.560) 7.592 21.384 ( -2.580 0.578 -7.779) 8.216 21.487 ( -1.328 0.447 0.835) 1.631 21.586 ( 2.018 -0.440 -0.970) 2.281 21.905 ( -1.694 -2.266 1.462) 3.184 22.002 ( -0.741 -2.031 -0.092) 2.164 ======================= Grid point 54 (25/65) ======================= q-point: (-0.20 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -10.734 14.932 5.087) 19.081 0.643 ( -13.198 12.768 6.212) 19.386 1.094 ( -12.031 10.664 15.958) 22.652 1.242 ( -12.196 10.998 3.770) 16.850 1.373 ( 3.271 8.869 -0.428) 9.463 1.448 ( -0.278 7.309 -1.735) 7.518 1.515 ( 0.845 8.109 1.644) 8.317 1.539 ( 1.487 0.621 -1.727) 2.362 1.603 ( 5.904 0.724 -0.747) 5.995 1.698 ( -0.444 -2.042 0.026) 2.090 1.753 ( 3.245 3.675 -0.661) 4.947 1.857 ( 0.475 1.753 -3.930) 4.330 1.944 ( -0.184 -2.194 0.700) 2.310 1.959 ( 2.857 -2.567 -1.144) 4.008 2.045 ( -4.379 0.736 -0.755) 4.504 2.135 ( -1.980 5.816 -0.290) 6.151 2.191 ( -3.449 4.328 0.553) 5.562 2.293 ( -0.989 3.200 1.706) 3.758 2.380 ( -1.069 0.356 0.598) 1.276 2.412 ( -0.112 -2.700 1.380) 3.034 2.519 ( 3.625 -0.190 -2.606) 4.469 2.638 ( 1.410 -0.590 -0.642) 1.658 2.675 ( -0.268 1.092 -3.868) 4.028 2.686 ( 0.835 -0.010 0.913) 1.238 2.734 ( 0.995 -1.053 1.633) 2.183 2.772 ( 0.611 -1.747 0.985) 2.096 2.792 ( 2.574 2.932 -0.962) 4.018 2.850 ( -1.831 0.931 -0.086) 2.056 2.913 ( -3.404 -0.328 2.154) 4.042 2.991 ( -0.239 2.077 -1.715) 2.704 3.046 ( 2.414 0.711 0.351) 2.541 3.060 ( 1.812 2.484 -1.761) 3.543 3.122 ( 1.586 -2.915 0.535) 3.361 3.205 ( 1.410 -0.397 -0.332) 1.502 3.237 ( 1.448 0.308 -0.249) 1.501 3.341 ( 4.698 4.355 0.905) 6.469 3.493 ( 1.582 3.507 -1.053) 3.988 3.573 ( 2.875 -0.537 -2.762) 4.023 3.702 ( 1.047 1.439 1.910) 2.611 3.811 ( -1.515 3.227 -2.506) 4.358 3.872 ( 2.184 4.060 0.437) 4.631 4.024 ( -3.817 2.306 -2.627) 5.175 4.090 ( -0.960 -1.099 1.727) 2.261 4.194 ( -2.582 2.147 2.289) 4.064 4.488 ( 2.244 -3.862 3.212) 5.502 4.613 ( 0.589 -5.806 6.709) 8.892 4.695 ( 6.996 -2.493 0.857) 7.476 4.801 ( 2.242 -2.487 -2.205) 4.009 4.916 ( -1.728 0.401 -2.784) 3.301 4.947 ( -0.895 -2.675 -0.516) 2.867 5.076 ( -0.287 -0.665 3.278) 3.357 5.171 ( 1.989 3.297 0.466) 3.879 5.216 ( -1.642 -3.185 1.335) 3.825 5.350 ( -0.323 -0.637 -1.805) 1.941 5.384 ( -2.208 0.009 -1.833) 2.870 5.451 ( 0.836 -4.690 -1.057) 4.880 5.516 ( -2.825 -8.689 -2.208) 9.400 5.554 ( 0.449 -1.810 3.314) 3.803 5.658 ( -3.702 -3.108 0.868) 4.911 5.786 ( -1.593 1.654 -0.360) 2.325 5.831 ( 2.643 1.643 2.944) 4.284 6.019 ( -15.347 -10.725 -11.866) 22.166 6.118 ( -0.795 -2.658 2.404) 3.672 6.310 ( 2.252 -3.870 -3.556) 5.718 6.503 ( -0.981 -2.841 1.282) 3.267 6.633 ( 0.270 0.853 -1.058) 1.386 6.740 ( -0.889 -0.221 0.819) 1.229 6.879 ( -0.447 4.096 0.939) 4.226 6.994 ( 1.186 0.781 0.577) 1.533 7.084 ( 1.042 2.129 0.834) 2.513 7.122 ( -0.046 1.104 1.486) 1.851 7.479 ( 11.692 -2.020 -4.382) 12.649 8.321 ( -7.953 -7.386 4.256) 11.658 8.488 ( -1.560 -0.635 -1.554) 2.292 8.524 ( 0.259 -4.471 2.680) 5.219 8.913 ( 0.211 1.487 -2.484) 2.903 8.963 ( 3.914 -0.802 3.302) 5.184 9.070 ( 3.532 -11.330 -2.613) 12.152 9.194 ( -5.185 -4.135 -0.185) 6.635 9.342 ( -3.114 -1.523 1.072) 3.628 9.550 ( -1.094 -0.785 -2.690) 3.009 9.688 ( 4.399 4.070 1.618) 6.208 9.765 ( 3.221 -1.832 0.493) 3.738 9.824 ( -4.908 1.320 0.896) 5.160 9.923 ( -1.073 3.096 -1.162) 3.477 10.041 ( -0.227 5.709 4.599) 7.334 10.168 ( 3.971 3.944 0.423) 5.613 10.214 ( 3.278 -1.968 -1.411) 4.075 10.386 ( -2.377 0.425 -0.272) 2.430 10.510 ( 0.314 -0.567 -2.572) 2.652 10.531 ( 0.246 5.987 0.998) 6.074 10.584 ( 1.298 7.123 -3.100) 7.876 19.441 ( 1.506 1.939 -0.052) 2.456 19.533 ( -0.383 0.350 -3.380) 3.420 19.698 ( -1.392 3.652 1.882) 4.338 19.775 ( -0.969 3.079 -0.583) 3.280 19.797 ( -3.255 1.246 -1.976) 4.007 19.823 ( -0.217 1.684 2.080) 2.685 20.168 ( -2.312 -7.468 5.368) 9.483 20.587 ( 3.527 11.967 4.640) 13.311 21.001 ( 1.407 -3.369 -1.821) 4.080 21.069 ( 3.415 -4.269 -6.569) 8.547 21.151 ( 3.032 -0.919 4.844) 5.788 21.232 ( -3.230 -0.144 -10.286) 10.782 21.481 ( -0.184 0.375 0.682) 0.800 21.635 ( 2.798 -1.324 0.612) 3.156 21.863 ( -3.643 -2.086 -0.478) 4.225 21.960 ( -4.213 -6.085 3.484) 8.180 ======================= Grid point 55 (26/65) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 1.437 9.969 6.173) 11.813 0.965 ( 2.924 17.419 8.005) 19.392 1.195 ( -1.767 0.917 3.505) 4.031 1.359 ( -2.004 3.284 2.884) 4.808 1.442 ( -3.815 -1.718 -5.516) 6.923 1.509 ( 0.182 3.925 -2.963) 4.921 1.600 ( -3.199 8.814 4.507) 10.404 1.660 ( 1.070 3.029 -0.562) 3.261 1.697 ( 0.764 4.451 -2.063) 4.965 1.715 ( 1.369 0.455 0.473) 1.518 1.827 ( -1.074 -0.428 -1.954) 2.270 1.855 ( -3.109 4.013 -0.710) 5.126 1.920 ( 3.942 0.001 0.911) 4.046 2.009 ( -0.046 1.232 3.198) 3.427 2.134 ( -0.158 6.798 0.864) 6.855 2.203 ( 1.466 2.389 -1.465) 3.163 2.272 ( 2.826 6.859 -0.700) 7.451 2.317 ( -2.346 0.117 0.564) 2.416 2.366 ( 0.545 -2.128 2.304) 3.183 2.397 ( -1.250 5.358 -0.719) 5.548 2.540 ( 1.687 -2.879 -2.975) 4.471 2.590 ( 1.470 -8.361 -0.811) 8.528 2.617 ( 0.165 -1.091 -0.476) 1.202 2.709 ( 2.149 -2.096 2.081) 3.653 2.770 ( 0.101 3.042 1.376) 3.340 2.796 ( 0.033 -0.156 0.033) 0.162 2.812 ( -1.734 1.561 -0.129) 2.337 2.834 ( -2.600 1.437 2.230) 3.714 2.900 ( -0.152 2.209 -0.235) 2.227 3.002 ( -3.213 0.891 -0.802) 3.429 3.039 ( 1.853 -1.254 -2.189) 3.130 3.072 ( 0.770 -0.947 -3.061) 3.295 3.160 ( -0.343 -0.873 -0.244) 0.969 3.247 ( 0.405 6.602 0.544) 6.636 3.302 ( 0.818 4.853 2.885) 5.704 3.414 ( -2.846 1.956 1.147) 3.639 3.555 ( 0.833 4.690 -2.935) 5.595 3.647 ( 0.974 3.377 -0.008) 3.515 3.812 ( -0.258 7.410 -2.742) 7.905 3.859 ( -0.029 7.752 -1.556) 7.907 3.968 ( -1.425 2.753 -1.414) 3.407 4.098 ( 0.588 1.207 2.055) 2.455 4.136 ( 5.786 4.139 2.209) 7.450 4.248 ( 0.465 7.705 -1.991) 7.972 4.385 ( -1.393 -3.799 1.971) 4.501 4.508 ( -5.995 -0.605 3.181) 6.814 4.693 ( -0.622 -6.566 1.063) 6.680 4.824 ( -2.018 -3.870 0.309) 4.375 4.853 ( -1.282 -2.273 -4.962) 5.606 4.888 ( 7.842 -4.969 -1.922) 9.481 5.052 ( -2.485 -2.832 3.905) 5.427 5.140 ( -1.537 -3.838 3.466) 5.395 5.183 ( 1.968 -6.544 -0.225) 6.838 5.202 ( -0.712 -2.409 0.631) 2.590 5.292 ( -1.634 -5.366 -2.034) 5.967 5.383 ( 0.796 -5.506 1.659) 5.805 5.446 ( 1.371 3.184 -2.161) 4.085 5.504 ( -0.514 -2.858 -0.925) 3.047 5.567 ( 1.186 -2.183 -0.413) 2.519 5.638 ( -3.160 -2.800 -0.529) 4.255 5.884 ( -2.207 3.715 -0.893) 4.413 5.934 ( 3.652 -2.077 5.016) 6.543 6.106 ( -0.046 1.233 0.768) 1.454 6.247 ( 2.102 -4.122 -1.185) 4.776 6.508 ( -0.500 1.639 1.900) 2.558 6.633 ( 0.365 0.109 -0.515) 0.640 6.702 ( 0.255 -4.732 1.937) 5.119 6.905 ( -1.198 0.176 -1.303) 1.779 6.985 ( -0.649 -1.303 0.011) 1.455 7.118 ( -0.432 -3.126 2.544) 4.054 7.168 ( 0.525 2.751 -0.297) 2.816 7.266 ( -0.501 -13.225 -8.807) 15.897 8.319 ( -1.702 1.628 -0.074) 2.357 8.389 ( 2.815 -4.046 0.154) 4.931 8.513 ( 2.003 -1.853 2.041) 3.408 8.777 ( -0.673 -11.625 -3.361) 12.120 8.974 ( -2.182 -0.619 -0.504) 2.323 9.026 ( 0.310 -1.191 -1.056) 1.622 9.044 ( 2.386 -2.074 0.907) 3.289 9.235 ( -0.896 -5.406 -2.846) 6.175 9.542 ( 1.330 1.866 -3.441) 4.134 9.676 ( -6.663 1.589 0.352) 6.859 9.727 ( -1.995 -0.728 -1.205) 2.442 9.906 ( 3.065 5.352 5.909) 8.541 10.107 ( 4.932 6.518 2.724) 8.615 10.112 ( -1.326 0.727 -4.209) 4.473 10.265 ( 4.033 -1.009 2.514) 4.858 10.304 ( -1.029 -1.924 5.296) 5.728 10.389 ( -1.436 9.993 1.646) 10.229 10.495 ( 2.057 -0.545 2.029) 2.940 10.555 ( -0.852 2.543 -4.121) 4.917 10.688 ( -2.460 3.308 0.209) 4.128 19.516 ( -2.945 3.193 -0.047) 4.344 19.579 ( 3.738 2.329 0.035) 4.404 19.775 ( -2.089 4.932 1.605) 5.592 19.796 ( 3.420 4.595 -0.231) 5.733 19.879 ( 1.853 2.441 3.454) 4.618 19.895 ( 1.034 2.887 3.585) 4.718 20.068 ( -1.149 -1.730 2.982) 3.634 20.667 ( -8.399 1.817 -10.550) 13.607 20.776 ( -5.528 -6.086 -12.844) 15.251 20.864 ( -0.746 -13.570 -5.764) 14.762 21.198 ( 2.158 0.535 5.143) 5.603 21.342 ( 8.911 -0.341 -1.493) 9.042 21.501 ( -0.207 0.861 2.667) 2.810 21.630 ( -1.896 -1.828 3.771) 4.600 21.795 ( 1.606 0.909 2.160) 2.841 21.902 ( 0.717 -1.264 3.979) 4.236 ======================= Grid point 56 (27/65) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 8.372 3.337 10.166) 13.586 1.118 ( 5.226 11.367 8.854) 15.327 1.206 ( 0.690 0.384 2.558) 2.677 1.311 ( -2.234 -3.007 -4.992) 6.241 1.356 ( -0.737 -0.288 -3.425) 3.515 1.498 ( 1.797 2.500 -4.886) 5.775 1.582 ( -1.320 6.473 1.911) 6.877 1.614 ( -4.788 5.618 -0.359) 7.390 1.698 ( -0.769 2.176 -1.682) 2.856 1.738 ( 0.206 0.242 -0.335) 0.462 1.822 ( -1.498 4.871 1.829) 5.415 1.846 ( 2.796 2.236 5.578) 6.628 1.969 ( 1.567 1.968 -0.267) 2.530 1.997 ( -2.070 -1.037 -0.515) 2.372 2.095 ( -2.209 4.810 -1.676) 5.552 2.221 ( 0.801 0.124 -0.229) 0.842 2.264 ( 0.169 0.082 -0.302) 0.355 2.360 ( 0.369 2.778 1.772) 3.316 2.383 ( -0.161 3.657 0.323) 3.674 2.402 ( 3.108 3.448 1.298) 4.820 2.560 ( 3.137 -2.482 -2.248) 4.589 2.613 ( -0.680 -1.556 1.033) 1.988 2.631 ( 2.015 -5.511 -0.553) 5.894 2.719 ( -4.785 0.103 -1.460) 5.004 2.756 ( 0.877 -0.725 1.549) 1.922 2.780 ( -0.293 2.184 1.590) 2.718 2.792 ( 1.238 2.040 0.620) 2.466 2.870 ( 1.738 2.701 0.610) 3.269 2.894 ( -2.421 -2.408 -0.209) 3.421 2.918 ( -4.677 0.047 1.270) 4.846 3.047 ( 1.460 1.121 -2.808) 3.357 3.083 ( 2.462 1.024 -2.059) 3.369 3.125 ( -1.027 -1.526 -2.134) 2.818 3.230 ( -3.925 4.113 0.125) 5.687 3.306 ( -0.262 6.772 -3.346) 7.558 3.402 ( 1.148 6.236 3.291) 7.144 3.539 ( -1.800 6.713 0.211) 6.953 3.616 ( -3.226 2.950 -0.444) 4.394 3.777 ( -0.495 6.695 -2.845) 7.291 3.871 ( 1.283 8.226 1.662) 8.490 3.985 ( 2.480 5.187 0.863) 5.814 4.098 ( 0.084 1.413 -0.260) 1.440 4.191 ( -2.144 1.600 1.737) 3.190 4.286 ( 2.736 4.846 -1.944) 5.895 4.386 ( -0.379 -3.948 3.540) 5.316 4.426 ( -3.601 0.154 1.402) 3.868 4.611 ( -6.268 -4.546 0.729) 7.777 4.806 ( -0.185 -3.657 -3.490) 5.058 4.834 ( 2.382 -2.317 -0.860) 3.433 4.992 ( -6.046 -5.687 2.861) 8.780 5.001 ( 5.617 -3.594 -1.737) 6.890 5.101 ( -2.690 -0.873 1.185) 3.066 5.212 ( 0.384 -3.350 1.374) 3.641 5.252 ( 3.434 -1.167 -0.557) 3.670 5.293 ( 3.248 -6.992 -0.215) 7.712 5.413 ( 0.658 2.953 -3.001) 4.261 5.464 ( 0.650 -3.511 3.204) 4.797 5.499 ( 1.919 -2.954 -0.430) 3.549 5.584 ( 0.746 -3.547 -0.402) 3.647 5.626 ( 1.331 -2.185 -0.437) 2.596 5.844 ( -1.240 1.742 -1.213) 2.458 6.024 ( 0.816 -4.922 3.850) 6.302 6.114 ( 1.590 0.114 -1.079) 1.925 6.269 ( 0.729 -5.507 -1.072) 5.657 6.516 ( -0.196 0.637 1.730) 1.854 6.643 ( 1.127 0.221 -0.670) 1.330 6.741 ( 1.716 -6.063 2.925) 6.947 6.854 ( -2.168 -1.516 -3.207) 4.157 6.973 ( -0.255 -0.503 -0.809) 0.987 7.077 ( -4.546 -6.068 -0.105) 7.583 7.171 ( 0.321 -0.317 -0.216) 0.500 7.233 ( 2.085 -1.024 -3.091) 3.866 8.237 ( -3.239 -1.894 0.912) 3.861 8.469 ( -0.071 -5.414 2.670) 6.036 8.547 ( 1.185 -2.020 0.839) 2.488 8.715 ( -2.821 -9.524 -4.053) 10.729 8.888 ( -2.764 -1.522 0.035) 3.155 9.119 ( 6.477 -1.887 1.633) 6.941 9.129 ( 5.716 -3.153 -1.795) 6.771 9.230 ( 3.084 -5.565 -2.961) 7.018 9.543 ( -0.039 1.605 0.856) 1.820 9.607 ( -0.154 2.188 -0.479) 2.245 9.670 ( -3.485 -0.393 0.406) 3.530 9.944 ( -4.168 3.296 6.443) 8.352 10.029 ( -1.076 2.842 -7.008) 7.639 10.134 ( -7.392 1.687 -0.916) 7.637 10.312 ( 6.797 6.460 5.105) 10.677 10.388 ( -0.848 7.683 2.148) 8.022 10.401 ( 3.650 1.019 1.454) 4.059 10.506 ( 0.302 2.511 -3.103) 4.004 10.603 ( -0.649 1.879 -1.049) 2.248 10.628 ( 1.466 3.576 0.838) 3.955 19.444 ( -2.654 1.988 -0.230) 3.324 19.613 ( -1.981 1.475 0.387) 2.500 19.756 ( 0.244 3.978 0.039) 3.985 19.825 ( 0.153 4.122 0.128) 4.126 19.957 ( 0.159 5.640 2.369) 6.120 19.985 ( 5.758 1.578 4.801) 7.661 20.156 ( 6.430 -0.772 8.230) 10.473 20.411 ( -9.068 -0.181 -5.538) 10.627 20.562 ( -4.973 -9.485 -12.716) 16.625 20.835 ( -0.926 -13.335 -2.857) 13.669 21.247 ( 1.063 2.367 0.350) 2.618 21.428 ( 3.153 -0.959 -3.632) 4.904 21.523 ( -0.303 0.687 3.076) 3.166 21.600 ( -2.612 -1.289 1.122) 3.121 21.895 ( 4.106 0.741 4.405) 6.068 21.935 ( 0.833 -0.706 -0.815) 1.362 ======================= Grid point 57 (28/65) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.443 -0.634 0.924) 1.205 1.170 ( -2.170 1.682 -4.082) 4.920 1.241 ( -1.260 0.674 0.910) 1.694 1.340 ( 4.350 0.180 6.455) 7.786 1.386 ( 5.196 6.318 4.988) 9.581 1.484 ( -6.991 4.749 0.069) 8.452 1.513 ( 3.250 5.398 -2.008) 6.614 1.598 ( -0.592 6.703 1.992) 7.018 1.658 ( -0.020 1.855 -2.319) 2.970 1.740 ( 0.727 -1.598 0.045) 1.756 1.770 ( -2.850 2.440 -1.781) 4.153 1.865 ( -1.154 -0.689 -3.531) 3.778 1.994 ( 1.682 -0.913 0.374) 1.950 2.029 ( -1.745 5.945 -4.316) 7.550 2.094 ( 5.547 -0.545 7.438) 9.295 2.252 ( 0.737 0.741 2.362) 2.583 2.283 ( 1.275 -0.166 1.782) 2.197 2.305 ( -4.850 3.155 0.663) 5.824 2.419 ( 2.420 1.390 0.290) 2.805 2.471 ( 2.548 4.242 0.287) 4.956 2.542 ( -4.729 1.319 -1.360) 5.095 2.592 ( -3.793 -1.702 0.161) 4.161 2.636 ( 1.819 -1.560 -1.406) 2.778 2.680 ( 1.148 -2.378 -0.969) 2.812 2.746 ( -3.472 -0.682 -2.273) 4.205 2.788 ( -0.124 1.096 0.553) 1.234 2.809 ( -1.608 1.316 1.915) 2.826 2.829 ( -0.442 -3.860 4.147) 5.682 2.892 ( 0.757 3.229 3.057) 4.510 2.913 ( 1.214 0.569 1.428) 1.958 3.057 ( 1.732 1.473 -2.589) 3.446 3.105 ( 1.555 -0.294 -1.976) 2.532 3.124 ( 1.125 0.391 -3.102) 3.323 3.163 ( -1.112 2.328 1.031) 2.778 3.274 ( 0.867 11.618 -5.730) 12.983 3.440 ( -0.124 8.009 1.620) 8.172 3.504 ( -1.851 6.581 0.709) 6.873 3.561 ( -1.527 1.443 -1.012) 2.332 3.771 ( 1.850 7.457 -1.865) 7.906 3.886 ( -1.687 7.378 2.171) 7.873 4.037 ( 1.257 5.876 1.630) 6.226 4.106 ( 0.264 -0.065 0.103) 0.291 4.150 ( -4.454 -0.323 3.773) 5.847 4.269 ( -0.454 5.594 -1.846) 5.908 4.400 ( 0.574 1.906 0.867) 2.171 4.425 ( 0.102 -4.035 1.710) 4.383 4.521 ( -3.158 -2.917 1.069) 4.430 4.770 ( -0.893 -3.432 -3.739) 5.154 4.884 ( 3.220 -1.475 -3.587) 5.040 4.922 ( -1.637 -5.457 3.796) 6.846 5.070 ( -0.629 -2.281 0.329) 2.389 5.092 ( 3.023 -1.701 0.257) 3.479 5.218 ( -0.033 -2.950 -0.163) 2.954 5.305 ( 2.718 -0.468 -0.924) 2.908 5.337 ( 0.435 -6.700 -0.861) 6.769 5.390 ( 1.650 0.649 -3.632) 4.042 5.479 ( -2.072 -5.593 2.502) 6.468 5.532 ( -2.398 -4.997 0.154) 5.544 5.596 ( 2.584 -2.016 3.198) 4.579 5.680 ( 3.646 -2.158 0.268) 4.245 5.823 ( -0.306 1.149 -0.339) 1.237 6.031 ( -1.855 -4.750 2.880) 5.856 6.131 ( 1.269 -2.576 -3.516) 4.540 6.249 ( -1.324 -5.320 -1.747) 5.754 6.522 ( -0.630 0.350 1.331) 1.514 6.657 ( 0.723 -0.217 -0.703) 1.031 6.758 ( -1.403 -4.720 -2.665) 5.599 6.842 ( 3.509 -4.571 1.478) 5.949 6.966 ( 0.356 -0.096 -0.823) 0.902 7.004 ( -2.902 -2.678 0.481) 3.978 7.178 ( 0.241 -0.008 0.124) 0.271 7.254 ( 1.289 0.061 -0.516) 1.389 8.237 ( 1.634 -3.941 1.607) 4.559 8.420 ( -5.960 -7.777 2.713) 10.166 8.596 ( 3.302 -4.091 -0.433) 5.275 8.627 ( -3.094 -7.074 -1.724) 7.911 8.877 ( 0.663 -0.116 0.059) 0.676 9.198 ( 2.972 -3.534 -2.499) 5.250 9.203 ( 0.435 -2.715 1.359) 3.068 9.304 ( 5.274 -1.875 -2.377) 6.081 9.570 ( 1.137 1.324 1.396) 2.235 9.600 ( -2.483 0.509 0.009) 2.534 9.658 ( 2.819 -0.864 3.188) 4.343 9.863 ( -6.333 0.424 2.926) 6.989 9.948 ( -1.834 4.046 -4.345) 6.214 10.070 ( 1.274 3.065 0.744) 3.401 10.338 ( -3.221 4.204 -5.244) 7.453 10.400 ( -2.632 2.218 -6.809) 7.629 10.429 ( 0.451 7.136 4.767) 8.593 10.530 ( 2.311 2.957 3.822) 5.356 10.584 ( 3.146 4.345 -0.612) 5.399 10.678 ( 0.129 6.648 1.353) 6.786 19.434 ( 1.595 -0.531 -0.448) 1.739 19.541 ( -4.444 -1.054 -0.611) 4.608 19.767 ( 0.468 3.456 0.423) 3.513 19.839 ( 0.135 2.463 2.438) 3.468 19.942 ( -1.537 5.615 -1.171) 5.938 20.090 ( 0.374 2.400 -2.248) 3.310 20.164 ( -5.661 -0.702 -2.444) 6.206 20.384 ( 0.078 -3.682 5.218) 6.387 20.531 ( 10.868 -7.327 2.821) 13.407 20.811 ( -0.330 -9.380 2.928) 9.832 21.242 ( -0.457 2.872 -3.411) 4.483 21.436 ( 1.148 -0.430 -4.153) 4.330 21.523 ( -2.046 0.241 2.062) 2.915 21.574 ( -0.657 -0.383 0.916) 1.190 21.907 ( -1.051 -0.684 -3.565) 3.779 21.975 ( 1.220 -0.915 0.963) 1.803 ======================= Grid point 58 (29/65) ======================= q-point: (-0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -9.765 7.229 -0.777) 12.175 1.070 ( -7.794 7.662 -2.548) 11.223 1.242 ( -1.479 1.812 4.502) 5.073 1.398 ( -0.736 3.343 -0.405) 3.447 1.442 ( 3.020 -0.418 3.435) 4.593 1.529 ( 4.465 2.522 2.555) 5.729 1.574 ( 3.060 7.576 -0.621) 8.194 1.625 ( 0.976 5.004 -1.125) 5.221 1.663 ( -0.524 5.596 4.538) 7.224 1.715 ( 0.284 4.513 -2.054) 4.967 1.762 ( -0.763 -1.176 0.696) 1.565 1.810 ( 0.732 -2.159 -3.340) 4.043 1.962 ( -0.628 4.104 -5.856) 7.179 2.047 ( 3.271 0.483 -1.072) 3.476 2.151 ( -7.435 5.576 4.193) 10.196 2.228 ( 1.206 -3.066 4.391) 5.490 2.265 ( -0.610 0.004 0.861) 1.056 2.364 ( -0.506 2.856 1.608) 3.316 2.399 ( -7.481 1.565 1.208) 7.738 2.445 ( -1.160 2.513 0.156) 2.772 2.465 ( 1.958 1.472 -2.224) 3.308 2.608 ( 2.260 -1.294 -2.285) 3.464 2.624 ( 0.274 -3.531 -1.732) 3.943 2.683 ( 0.202 -1.127 0.844) 1.422 2.713 ( 0.805 -1.815 0.738) 2.118 2.757 ( -0.775 2.723 -3.177) 4.255 2.834 ( 1.186 2.030 1.216) 2.647 2.859 ( -0.384 -4.629 4.014) 6.139 2.949 ( 0.205 0.314 2.621) 2.648 2.956 ( 2.223 1.354 4.785) 5.447 3.058 ( -0.905 2.874 -3.289) 4.460 3.080 ( -0.039 1.531 -1.787) 2.354 3.124 ( 1.721 -1.527 -1.818) 2.932 3.199 ( 3.012 0.410 -2.428) 3.890 3.285 ( 2.971 11.641 0.363) 12.020 3.401 ( -3.827 6.761 0.151) 7.770 3.519 ( 2.881 2.344 0.121) 3.716 3.554 ( 1.946 6.630 -1.484) 7.068 3.798 ( 1.654 9.858 -1.183) 10.066 3.873 ( 0.204 3.734 0.241) 3.748 4.022 ( -6.502 8.230 3.688) 11.118 4.056 ( -1.621 -2.189 -0.506) 2.771 4.141 ( 0.158 1.498 0.598) 1.621 4.265 ( 0.493 4.774 -1.205) 4.948 4.410 ( -1.041 -3.682 2.427) 4.531 4.467 ( 3.719 0.105 1.843) 4.152 4.523 ( 2.299 -3.106 0.756) 3.937 4.735 ( 0.580 -3.206 -3.458) 4.752 4.892 ( 0.715 -3.074 -0.711) 3.235 4.948 ( 0.565 -2.753 -2.563) 3.804 5.055 ( -1.975 -1.512 4.170) 4.855 5.129 ( 0.095 -2.912 1.171) 3.140 5.204 ( -0.881 -1.642 -1.185) 2.208 5.311 ( -1.813 -7.843 -2.352) 8.387 5.339 ( 1.149 -3.559 0.036) 3.741 5.405 ( 1.656 -1.319 -3.583) 4.162 5.444 ( -2.784 -6.912 -0.209) 7.455 5.482 ( 0.281 -0.899 0.812) 1.244 5.645 ( -2.751 -2.659 4.072) 5.587 5.730 ( 0.548 -2.895 2.240) 3.701 5.830 ( 0.748 0.821 0.609) 1.267 6.016 ( -1.774 -6.022 1.450) 6.443 6.102 ( -0.749 -1.460 -3.500) 3.865 6.219 ( 0.232 -3.539 -2.342) 4.250 6.515 ( -1.028 1.312 1.202) 2.055 6.653 ( -0.315 -0.290 -1.147) 1.224 6.718 ( -1.174 -4.322 -0.585) 4.516 6.928 ( 1.899 -0.960 0.710) 2.244 6.975 ( 0.891 -0.332 -0.080) 0.954 6.989 ( 2.726 -3.864 0.330) 4.741 7.178 ( -0.263 1.140 -0.223) 1.191 7.278 ( 2.113 -4.045 -0.844) 4.641 8.260 ( -3.440 -5.918 3.018) 7.481 8.365 ( 1.684 -5.519 -0.013) 5.770 8.546 ( -2.801 -3.613 -1.570) 4.834 8.697 ( 5.952 -8.170 -0.396) 10.115 8.898 ( 0.771 0.693 2.348) 2.566 9.152 ( -4.246 3.432 -5.018) 7.416 9.204 ( -2.215 -2.765 0.771) 3.626 9.321 ( -1.808 -3.788 0.135) 4.200 9.526 ( -0.908 -0.119 -0.156) 0.929 9.667 ( 4.888 0.348 -0.063) 4.900 9.722 ( 1.104 0.769 2.808) 3.114 9.818 ( -1.557 -1.449 5.137) 5.560 9.961 ( 4.362 2.892 -1.175) 5.364 10.123 ( 2.783 3.152 -0.779) 4.276 10.230 ( -2.238 3.655 -5.209) 6.746 10.270 ( -3.822 1.736 -6.725) 7.927 10.444 ( -1.591 5.923 2.872) 6.772 10.566 ( -1.976 2.180 0.847) 3.062 10.633 ( 1.232 4.269 0.846) 4.523 10.686 ( 0.351 6.594 1.563) 6.786 19.458 ( -1.049 -0.048 0.002) 1.050 19.493 ( 2.729 -1.841 -1.323) 3.548 19.777 ( -0.586 3.006 2.364) 3.869 19.857 ( 0.025 3.679 1.191) 3.867 19.899 ( -1.193 5.882 -2.187) 6.387 19.965 ( -6.586 0.809 -6.653) 9.397 20.072 ( -3.499 -3.827 2.524) 5.767 20.515 ( 9.015 -2.503 2.245) 9.622 20.756 ( 7.388 -6.261 5.056) 10.925 20.914 ( 4.739 -3.423 12.743) 14.020 21.174 ( -2.501 2.302 -7.165) 7.930 21.386 ( -2.439 -0.567 -8.113) 8.490 21.497 ( -1.331 0.458 0.980) 1.715 21.581 ( 0.230 -0.060 1.576) 1.594 21.862 ( -1.424 -1.915 -1.082) 2.620 21.953 ( -2.741 -2.730 -2.505) 4.608 ======================= Grid point 59 (30/65) ======================= q-point: (-0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -6.630 14.167 2.084) 15.779 0.929 ( -4.754 14.895 2.497) 15.833 1.223 ( -3.908 2.636 4.103) 6.249 1.382 ( -2.684 3.989 2.455) 5.398 1.505 ( 1.136 1.068 0.343) 1.596 1.552 ( -2.936 2.867 -2.791) 4.962 1.601 ( 0.076 7.320 2.158) 7.632 1.625 ( 3.726 1.359 0.187) 3.971 1.675 ( -1.315 5.346 0.930) 5.584 1.739 ( -0.213 3.724 -0.788) 3.812 1.802 ( 6.052 1.757 1.201) 6.416 1.836 ( 1.702 -4.265 -1.201) 4.747 1.910 ( -0.890 3.103 -2.911) 4.347 2.047 ( -5.850 6.903 2.137) 9.298 2.087 ( 2.677 4.184 -1.636) 5.230 2.213 ( -1.721 2.454 -0.856) 3.117 2.267 ( -1.799 3.487 0.285) 3.933 2.323 ( 1.430 -1.446 3.188) 3.781 2.363 ( -2.328 -0.623 0.976) 2.600 2.430 ( -1.622 4.703 0.552) 5.005 2.507 ( 3.810 -0.879 -2.572) 4.680 2.587 ( 0.153 -7.489 -2.254) 7.822 2.646 ( 0.493 -5.041 0.460) 5.086 2.662 ( -1.034 1.517 -1.424) 2.324 2.744 ( 1.268 0.619 -0.121) 1.416 2.764 ( 1.311 2.561 2.786) 4.005 2.850 ( -1.435 -0.702 1.332) 2.081 2.862 ( -0.841 1.971 0.605) 2.227 2.935 ( -3.022 2.682 1.099) 4.187 3.013 ( 1.878 -0.851 -1.397) 2.490 3.034 ( 0.064 -0.492 1.466) 1.548 3.084 ( 0.567 -0.610 -1.941) 2.112 3.138 ( 1.789 0.432 -1.504) 2.377 3.229 ( 2.117 2.386 -1.342) 3.461 3.306 ( -3.028 10.391 1.827) 10.976 3.392 ( 2.657 1.419 2.456) 3.887 3.567 ( 1.878 3.419 -3.015) 4.931 3.602 ( 3.130 4.927 0.143) 5.839 3.813 ( 1.099 10.430 -0.932) 10.529 3.881 ( 0.816 4.316 -4.231) 6.099 3.972 ( 0.541 2.642 4.596) 5.329 4.037 ( -0.293 4.147 -1.284) 4.351 4.124 ( -2.181 1.782 1.294) 3.099 4.260 ( 0.172 5.663 -1.775) 5.937 4.399 ( -1.992 -5.108 2.620) 6.076 4.550 ( 0.052 -0.115 4.240) 4.242 4.613 ( 6.299 -5.546 0.269) 8.398 4.758 ( 5.351 -2.571 -2.003) 6.266 4.880 ( -3.089 -3.718 1.269) 4.998 4.908 ( 0.315 -1.531 -6.154) 6.350 5.058 ( -1.660 -0.921 3.805) 4.252 5.126 ( -1.166 -5.741 2.885) 6.530 5.181 ( -0.691 -3.163 -0.968) 3.380 5.248 ( -2.115 -8.333 -2.388) 8.922 5.346 ( -1.223 -6.123 -1.261) 6.370 5.366 ( -2.345 -5.995 2.984) 7.096 5.434 ( 2.253 4.189 -3.745) 6.054 5.516 ( 0.636 -1.963 0.725) 2.187 5.583 ( -3.579 -3.654 0.349) 5.127 5.720 ( -3.532 -5.604 0.711) 6.662 5.855 ( 1.069 0.687 3.216) 3.458 5.955 ( -4.409 0.012 -1.216) 4.574 6.092 ( 0.649 0.939 0.728) 1.353 6.222 ( 1.765 -3.303 -2.073) 4.280 6.507 ( -0.891 1.996 1.640) 2.732 6.637 ( -0.409 -0.314 -0.556) 0.758 6.700 ( -0.788 -3.904 0.476) 4.011 6.925 ( -0.610 1.167 -0.259) 1.342 6.989 ( 0.213 -0.956 0.415) 1.064 7.075 ( 3.330 -3.985 1.383) 5.374 7.168 ( -0.258 2.165 -0.469) 2.230 7.309 ( 2.525 -12.201 -4.955) 13.409 8.239 ( 1.961 -1.714 1.307) 2.914 8.428 ( 1.991 -5.152 1.335) 5.682 8.483 ( -2.309 -0.501 -1.845) 2.997 8.780 ( 3.098 -11.446 -1.964) 12.019 8.956 ( 3.004 0.222 3.074) 4.304 9.015 ( -3.987 3.416 -4.190) 6.717 9.134 ( -5.508 -1.790 0.474) 5.811 9.282 ( -2.177 -4.967 -0.465) 5.443 9.535 ( 1.774 0.176 -2.135) 2.781 9.744 ( 0.782 0.190 0.948) 1.243 9.775 ( 5.379 4.196 1.532) 6.992 9.809 ( -6.120 -0.223 3.183) 6.902 10.023 ( 4.272 3.618 -1.256) 5.737 10.120 ( 0.059 2.732 -1.446) 3.092 10.212 ( 0.766 1.261 -0.802) 1.680 10.239 ( 3.395 -1.407 0.450) 3.703 10.420 ( -2.521 5.933 1.846) 6.706 10.504 ( -3.284 1.699 0.057) 3.698 10.627 ( -2.604 1.772 -1.125) 3.345 10.701 ( -0.298 5.469 2.046) 5.846 19.473 ( 3.188 1.431 0.161) 3.499 19.551 ( 2.767 1.070 -0.351) 2.988 19.774 ( -2.212 3.271 2.249) 4.545 19.820 ( -3.445 2.519 -1.698) 4.593 19.850 ( -0.779 3.887 0.401) 3.985 19.883 ( 0.057 4.392 -0.039) 4.393 20.065 ( -0.762 -3.050 3.559) 4.749 20.686 ( 9.400 -5.958 -5.655) 12.484 20.903 ( 1.037 -3.292 4.574) 5.730 21.028 ( -4.374 1.843 -8.259) 9.525 21.092 ( 2.091 -4.555 6.845) 8.484 21.246 ( -0.560 0.722 -8.597) 8.645 21.492 ( -0.380 0.821 1.395) 1.663 21.608 ( 0.432 -1.201 3.495) 3.720 21.822 ( -2.875 -1.703 -1.226) 3.559 21.882 ( -2.188 -2.327 2.013) 3.775 ======================= Grid point 60 (31/65) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -1.557 7.578 -0.967) 7.797 1.174 ( -2.562 -1.938 0.455) 3.244 1.245 ( 0.334 8.872 4.533) 9.969 1.357 ( -1.428 -0.617 -1.663) 2.278 1.402 ( -5.592 -1.307 -7.716) 9.618 1.535 ( 1.217 -0.812 0.434) 1.526 1.667 ( -0.744 1.003 -0.847) 1.509 1.716 ( 2.268 0.638 0.924) 2.531 1.727 ( 0.557 0.295 -2.292) 2.377 1.767 ( 2.028 1.089 -0.035) 2.303 1.859 ( -0.243 7.260 5.739) 9.257 1.954 ( -0.321 1.647 0.671) 1.807 1.984 ( -2.111 6.224 -1.170) 6.675 2.016 ( -1.631 1.763 1.496) 2.830 2.190 ( -0.320 -2.336 -2.438) 3.392 2.219 ( 0.768 1.405 -1.232) 2.021 2.257 ( -0.260 -4.107 -0.110) 4.116 2.355 ( -0.290 0.753 2.016) 2.171 2.395 ( -1.788 -0.224 0.618) 1.905 2.404 ( 2.189 -6.749 0.106) 7.096 2.488 ( 0.290 -2.038 0.190) 2.067 2.527 ( -0.143 4.250 -1.158) 4.408 2.545 ( -0.191 -2.753 1.249) 3.029 2.718 ( 0.282 -1.625 0.925) 1.891 2.760 ( 3.898 1.301 -3.255) 5.242 2.806 ( -2.073 0.442 0.561) 2.192 2.851 ( 0.739 1.694 0.826) 2.024 2.882 ( 0.205 2.981 0.677) 3.063 2.965 ( -3.190 4.029 0.312) 5.148 2.988 ( -0.862 -1.280 -2.453) 2.898 3.011 ( 1.183 -1.384 -2.088) 2.770 3.046 ( 1.507 -1.937 -3.696) 4.437 3.154 ( -0.672 1.143 3.613) 3.848 3.323 ( -0.779 -3.476 2.107) 4.138 3.360 ( 2.706 6.517 2.526) 7.495 3.563 ( -0.645 2.222 -4.088) 4.698 3.699 ( 1.209 14.705 2.326) 14.937 3.742 ( -0.396 6.563 0.892) 6.635 3.947 ( 0.416 -1.821 -0.822) 2.040 3.981 ( -0.281 8.228 -2.295) 8.546 4.046 ( 0.321 7.036 -0.814) 7.090 4.118 ( -0.077 1.770 -0.264) 1.792 4.283 ( -0.437 -0.524 1.010) 1.219 4.300 ( 1.107 10.789 2.073) 11.042 4.493 ( 0.707 9.256 -0.925) 9.329 4.521 ( -1.955 -3.700 4.863) 6.415 4.573 ( -1.104 -0.391 -1.493) 1.898 4.706 ( -1.731 -6.071 -1.189) 6.424 4.768 ( 4.657 -3.331 -2.197) 6.132 4.854 ( -0.282 -0.119 -3.434) 3.448 4.963 ( -3.507 -7.116 4.587) 9.164 5.032 ( -0.457 -3.782 0.877) 3.909 5.062 ( 2.734 -6.171 2.391) 7.160 5.162 ( -0.521 -4.989 3.692) 6.229 5.185 ( 0.007 -3.497 1.773) 3.921 5.258 ( -0.527 -7.060 4.009) 8.136 5.434 ( -0.289 -1.821 -0.504) 1.911 5.470 ( 0.056 -4.248 -1.155) 4.403 5.557 ( 1.908 4.246 -2.750) 5.406 5.632 ( -1.355 0.619 -0.933) 1.758 5.876 ( -1.481 -1.574 3.261) 3.912 5.918 ( -0.473 -1.319 1.228) 1.863 6.169 ( 0.872 4.345 -1.700) 4.747 6.221 ( 1.047 0.678 -1.713) 2.119 6.541 ( -0.712 1.470 1.137) 1.989 6.603 ( -0.392 -3.905 0.426) 3.948 6.624 ( -0.026 -0.933 -0.067) 0.935 6.859 ( -1.069 -10.217 -5.219) 11.523 6.951 ( 0.138 -4.862 0.390) 4.879 6.958 ( 0.057 -1.259 -0.646) 1.416 7.147 ( 0.396 -0.744 -0.720) 1.108 7.191 ( 1.236 -0.694 -0.958) 1.711 8.311 ( -2.954 -1.992 0.030) 3.563 8.336 ( 3.417 -1.225 -0.089) 3.631 8.494 ( 1.813 -0.068 -0.238) 1.830 8.587 ( -0.599 -6.802 -1.990) 7.113 8.980 ( -3.051 1.169 -1.785) 3.723 9.008 ( 0.193 -0.303 -2.514) 2.539 9.034 ( 1.424 -0.070 -1.020) 1.753 9.123 ( -1.061 -5.208 -3.292) 6.252 9.594 ( 1.180 3.262 -3.609) 5.006 9.697 ( -2.474 -1.010 -3.983) 4.796 9.762 ( -4.814 5.151 4.556) 8.394 9.983 ( 0.121 0.295 6.474) 6.482 10.120 ( 3.462 0.392 -3.462) 4.912 10.187 ( 1.670 1.341 0.590) 2.222 10.213 ( 2.451 -0.018 2.217) 3.305 10.273 ( 7.490 -2.741 5.979) 9.968 10.501 ( -0.934 1.012 2.261) 2.648 10.546 ( -2.775 0.735 0.686) 2.952 10.599 ( 0.257 6.721 1.430) 6.876 10.737 ( -3.866 1.205 0.921) 4.153 19.582 ( -2.131 3.148 1.500) 4.087 19.617 ( 2.444 1.399 2.053) 3.485 19.858 ( 2.260 2.648 3.735) 5.105 19.888 ( -0.465 4.744 0.520) 4.795 19.916 ( 4.737 0.649 4.352) 6.465 19.961 ( -0.778 3.249 -0.990) 3.484 20.090 ( 0.189 4.983 0.879) 5.063 20.535 ( 4.291 -14.077 -5.194) 15.606 20.639 ( -10.001 -4.200 -11.830) 16.051 20.707 ( -11.333 -4.850 -15.161) 19.539 21.239 ( 3.749 3.003 3.982) 6.240 21.325 ( 6.116 -1.249 -0.320) 6.251 21.522 ( -0.992 1.350 3.761) 4.117 21.594 ( -2.573 -1.952 5.061) 6.004 21.825 ( 2.687 1.915 2.404) 4.083 21.884 ( 1.838 -0.831 2.596) 3.288 ======================= Grid point 61 (32/65) ======================= q-point: ( 0.20 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 4.849 2.302 4.120) 6.766 1.169 ( 1.371 -2.751 3.195) 4.433 1.232 ( -2.148 -0.925 -2.355) 3.319 1.244 ( -1.774 -3.003 -4.111) 5.391 1.417 ( 3.206 6.641 1.441) 7.514 1.553 ( 1.564 1.082 -2.157) 2.876 1.651 ( -0.387 2.726 -0.930) 2.906 1.707 ( -0.601 3.273 -1.440) 3.626 1.740 ( -0.011 1.441 -1.151) 1.845 1.782 ( -0.909 4.319 -1.735) 4.743 1.869 ( -1.817 2.653 -0.598) 3.271 1.912 ( -1.937 -1.378 4.107) 4.746 1.940 ( -3.696 1.741 1.201) 4.258 2.066 ( 2.663 4.907 0.889) 5.653 2.130 ( 0.154 -0.305 -1.130) 1.180 2.230 ( 0.384 0.678 -0.034) 0.780 2.269 ( 0.649 -0.787 0.740) 1.260 2.369 ( -0.596 -1.600 1.855) 2.521 2.381 ( 0.862 -3.113 0.643) 3.293 2.441 ( 1.926 -6.730 -0.762) 7.042 2.492 ( 0.222 1.361 -0.657) 1.527 2.528 ( 0.970 0.036 1.146) 1.502 2.570 ( 1.005 -2.280 1.725) 3.031 2.680 ( -3.506 -4.237 -0.620) 5.535 2.757 ( -3.943 0.420 0.207) 3.971 2.802 ( 1.300 0.977 -0.555) 1.719 2.869 ( -0.395 -0.185 -1.802) 1.854 2.881 ( -2.339 1.767 0.417) 2.961 2.920 ( -2.350 2.088 0.884) 3.265 2.940 ( 1.601 2.504 -0.176) 2.977 3.037 ( 2.530 -1.435 -3.583) 4.615 3.062 ( 3.182 -1.637 -2.718) 4.494 3.158 ( -1.716 4.372 3.746) 6.008 3.289 ( -4.455 0.570 1.532) 4.745 3.420 ( 2.236 5.872 -0.942) 6.353 3.528 ( 0.783 4.009 -2.869) 4.992 3.706 ( -1.918 9.619 2.040) 10.018 3.745 ( -0.844 9.155 -0.343) 9.200 3.930 ( -0.547 4.994 -0.678) 5.070 3.992 ( 1.784 3.226 -0.309) 3.700 4.038 ( -0.274 -0.091 -1.021) 1.061 4.123 ( 0.442 4.185 -0.449) 4.232 4.282 ( -1.530 5.369 2.906) 6.294 4.320 ( 0.163 1.902 2.408) 3.073 4.454 ( -3.396 3.694 1.361) 5.199 4.467 ( -4.333 3.706 0.888) 5.770 4.544 ( -0.345 1.097 -1.563) 1.941 4.721 ( 1.458 -5.383 -0.664) 5.616 4.803 ( 3.701 0.522 -2.738) 4.633 4.867 ( -0.873 -4.031 -1.189) 4.293 4.938 ( 0.336 -2.976 2.294) 3.773 5.037 ( -0.156 -4.152 1.634) 4.465 5.126 ( 2.255 -4.526 1.346) 5.232 5.194 ( 3.681 -5.850 -0.764) 6.954 5.241 ( 1.969 -0.716 2.815) 3.509 5.306 ( -1.701 -8.577 8.807) 12.411 5.447 ( 1.882 -1.575 -1.338) 2.795 5.472 ( 1.607 -0.392 -1.597) 2.299 5.553 ( -0.271 1.174 -3.303) 3.515 5.604 ( 0.119 -0.475 -1.448) 1.528 5.857 ( -1.189 -0.200 1.267) 1.749 5.938 ( -0.483 -3.592 3.460) 5.011 6.157 ( -0.210 3.466 -2.329) 4.181 6.217 ( -0.022 -0.643 -1.856) 1.965 6.534 ( -0.791 1.019 0.804) 1.519 6.612 ( 0.661 -4.588 0.543) 4.667 6.622 ( -0.051 -2.838 0.724) 2.930 6.778 ( -2.387 -7.903 -5.458) 9.897 6.947 ( 0.019 -2.100 -0.025) 2.101 6.967 ( 0.612 -1.901 -0.161) 2.003 7.153 ( 0.517 -0.515 -0.313) 0.794 7.212 ( 1.562 -1.891 -1.005) 2.650 8.216 ( -4.507 0.111 0.079) 4.510 8.351 ( -2.932 -6.200 0.460) 6.874 8.514 ( 0.222 -0.945 0.126) 0.979 8.571 ( -0.014 -4.824 -2.258) 5.326 8.898 ( -2.007 2.159 -0.529) 2.995 9.046 ( 2.642 -4.455 -1.378) 5.360 9.103 ( 5.365 -0.658 -0.507) 5.429 9.143 ( 7.133 -2.893 -3.028) 8.271 9.578 ( -0.236 1.747 -0.953) 2.004 9.628 ( -1.101 -0.505 -3.647) 3.843 9.732 ( -3.283 6.285 5.129) 8.751 9.957 ( -5.801 -2.251 3.648) 7.213 10.102 ( -0.121 3.597 -4.452) 5.725 10.140 ( -4.351 0.048 -0.814) 4.427 10.377 ( 6.839 0.425 2.618) 7.336 10.412 ( 1.712 0.243 1.740) 2.453 10.506 ( 0.705 3.040 0.272) 3.133 10.531 ( 1.487 1.300 -0.019) 1.975 10.651 ( -1.368 3.627 2.285) 4.500 10.703 ( 3.220 2.696 3.782) 5.652 19.498 ( -5.495 3.386 0.825) 6.507 19.618 ( -5.242 -1.298 2.462) 5.935 19.842 ( -0.837 4.563 -0.753) 4.700 19.894 ( -2.057 2.830 -0.806) 3.590 20.030 ( 6.511 2.723 5.977) 9.248 20.085 ( 0.014 4.408 0.507) 4.437 20.148 ( 10.232 2.990 9.786) 14.470 20.366 ( -8.280 -3.481 -10.270) 13.643 20.410 ( -6.061 -6.046 -15.733) 17.911 20.571 ( 1.373 -13.333 -0.760) 13.425 21.305 ( 1.884 3.283 -0.040) 3.785 21.404 ( 3.609 -1.608 -3.102) 5.024 21.533 ( -1.040 0.446 3.463) 3.643 21.571 ( -3.019 -1.525 3.453) 4.833 21.911 ( 2.833 0.757 3.045) 4.227 21.926 ( 1.010 -0.196 -0.116) 1.035 ======================= Grid point 62 (33/65) ======================= q-point: ( 0.40 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 1.078 0.805 0.952) 1.648 1.187 ( 0.291 0.271 0.929) 1.010 1.232 ( 0.280 -1.116 0.818) 1.412 1.281 ( 3.414 -4.119 6.072) 8.093 1.491 ( 3.534 3.901 2.212) 5.710 1.576 ( -2.363 1.623 2.272) 3.658 1.613 ( 3.170 5.075 -3.120) 6.748 1.710 ( -0.221 2.855 -0.885) 2.997 1.730 ( 2.040 3.611 -0.763) 4.217 1.750 ( -0.111 5.742 -0.889) 5.811 1.792 ( -3.768 0.234 -0.559) 3.816 1.881 ( -1.246 1.571 -4.101) 4.565 1.945 ( 1.752 -1.698 1.908) 3.097 2.078 ( -0.082 -1.357 1.740) 2.208 2.158 ( -0.430 5.747 -1.792) 6.035 2.263 ( -1.775 0.483 2.678) 3.249 2.290 ( 3.301 0.518 1.765) 3.779 2.345 ( -2.933 0.653 2.010) 3.615 2.409 ( 1.310 -2.546 1.587) 3.274 2.487 ( 3.209 -5.554 -2.230) 6.791 2.520 ( -0.707 0.235 1.727) 1.881 2.550 ( -0.276 -1.035 0.029) 1.071 2.568 ( 1.609 -4.482 1.340) 4.947 2.655 ( -6.433 -0.798 1.109) 6.576 2.671 ( 2.796 -3.445 1.483) 4.678 2.738 ( -7.257 -2.560 0.270) 7.700 2.837 ( 0.164 1.804 -2.993) 3.499 2.859 ( -0.072 3.142 1.121) 3.337 2.919 ( -0.224 -0.440 2.176) 2.231 2.970 ( 1.796 -0.515 -1.901) 2.665 3.063 ( 2.422 0.333 -2.402) 3.427 3.096 ( 1.932 -0.693 -1.693) 2.660 3.155 ( -0.963 4.623 1.408) 4.928 3.220 ( -2.478 2.623 0.248) 3.617 3.434 ( 1.510 5.246 -3.997) 6.766 3.511 ( -0.440 1.222 -3.223) 3.475 3.663 ( -2.838 9.227 0.076) 9.653 3.736 ( 0.631 10.297 -0.168) 10.318 3.925 ( -0.078 5.065 0.045) 5.066 4.004 ( -0.045 -1.012 -0.751) 1.261 4.036 ( 0.727 0.666 -0.389) 1.060 4.125 ( -0.187 5.223 0.775) 5.283 4.270 ( -1.766 8.567 2.860) 9.203 4.340 ( -0.709 -0.940 1.509) 1.914 4.401 ( -2.333 3.150 -0.929) 4.029 4.431 ( -1.673 -0.223 4.283) 4.604 4.540 ( 1.517 6.163 -1.990) 6.652 4.717 ( -0.465 -2.465 -1.821) 3.099 4.817 ( -2.168 -3.070 1.601) 4.085 4.878 ( 5.327 1.220 -3.482) 6.480 4.974 ( 1.185 -4.940 -0.808) 5.144 5.053 ( 1.168 -3.620 0.397) 3.824 5.151 ( -0.917 -2.670 1.692) 3.292 5.248 ( 0.491 -2.830 0.648) 2.944 5.281 ( -1.987 -5.255 3.884) 6.830 5.301 ( -1.725 -6.142 3.086) 7.087 5.450 ( 1.499 2.745 -3.232) 4.497 5.488 ( -0.535 0.611 -1.581) 1.778 5.555 ( 2.386 -2.542 3.111) 4.672 5.622 ( 2.202 -3.868 -1.467) 4.686 5.859 ( -0.322 1.708 1.550) 2.329 5.933 ( -2.315 -4.118 2.565) 5.376 6.133 ( 0.287 2.047 -3.560) 4.117 6.197 ( -0.038 -1.054 -2.248) 2.483 6.530 ( -0.322 0.393 0.979) 1.103 6.618 ( 0.046 -3.362 0.511) 3.401 6.641 ( -0.070 -5.590 0.720) 5.637 6.723 ( 1.071 -7.241 -2.017) 7.592 6.955 ( 0.721 -0.442 -0.070) 0.849 6.973 ( 0.061 -0.628 -0.070) 0.634 7.159 ( 0.420 -0.987 -0.362) 1.132 7.222 ( 0.422 -2.942 -1.699) 3.423 8.178 ( 0.047 -1.578 0.617) 1.695 8.276 ( -4.041 -6.363 0.038) 7.538 8.523 ( 0.507 -2.551 -0.108) 2.603 8.535 ( -1.006 -2.747 -1.539) 3.305 8.904 ( 1.096 2.933 2.009) 3.720 9.090 ( 2.204 -5.908 1.826) 6.565 9.195 ( 3.045 0.729 0.942) 3.270 9.263 ( 6.101 -2.234 -3.288) 7.282 9.587 ( 2.263 0.464 -0.267) 2.326 9.616 ( 0.484 -0.753 1.112) 1.428 9.692 ( -3.467 4.924 0.763) 6.070 9.848 ( -6.287 -1.989 0.170) 6.596 10.034 ( -1.814 4.397 -3.048) 5.649 10.112 ( 1.106 0.911 0.022) 1.433 10.372 ( -2.643 0.643 -5.317) 5.972 10.407 ( -1.964 -0.452 -6.095) 6.420 10.546 ( 2.499 2.938 2.158) 4.419 10.574 ( 1.696 1.464 2.313) 3.221 10.683 ( 0.752 6.188 4.322) 7.585 10.781 ( 0.147 2.936 3.822) 4.822 19.436 ( -0.935 0.803 0.134) 1.240 19.510 ( -5.875 -2.161 0.689) 6.298 19.836 ( 0.175 3.264 -0.566) 3.318 19.869 ( -0.353 0.957 2.137) 2.368 20.061 ( -0.315 6.086 -2.235) 6.491 20.130 ( -4.157 0.790 -4.353) 6.070 20.138 ( -5.142 -0.879 -8.137) 9.666 20.286 ( 4.719 -6.055 -4.143) 8.724 20.458 ( 9.575 0.090 13.543) 16.586 20.640 ( 3.925 -7.866 9.117) 12.665 21.308 ( -0.479 3.678 -3.044) 4.798 21.419 ( 1.107 -1.489 -4.436) 4.808 21.524 ( -2.167 0.130 2.154) 3.058 21.560 ( -0.731 -1.118 3.236) 3.500 21.903 ( -1.258 0.418 -4.045) 4.256 21.951 ( -0.098 -1.465 -0.798) 1.671 ======================= Grid point 63 (34/65) ======================= q-point: (-0.40 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -2.784 4.980 2.718) 6.319 1.190 ( -2.539 4.489 1.397) 5.343 1.237 ( -1.009 -0.855 2.059) 2.447 1.361 ( 1.751 -4.329 4.277) 6.333 1.547 ( -0.429 4.867 3.516) 6.019 1.569 ( 2.178 2.535 1.207) 3.554 1.673 ( -0.037 2.623 -0.787) 2.739 1.716 ( 1.586 2.521 -1.582) 3.372 1.734 ( 1.453 2.662 -2.300) 3.806 1.774 ( -0.453 -0.464 -2.295) 2.385 1.796 ( 0.805 5.515 -0.061) 5.574 1.828 ( 3.427 6.644 0.773) 7.515 2.007 ( 2.372 -2.238 0.720) 3.340 2.052 ( -1.683 1.627 -3.479) 4.193 2.165 ( 1.930 -0.283 3.278) 3.814 2.198 ( -5.262 -0.508 1.868) 5.607 2.280 ( -2.588 0.444 1.635) 3.093 2.372 ( -1.899 -4.294 0.726) 4.751 2.433 ( -2.122 1.742 0.913) 2.894 2.447 ( 0.408 -1.128 0.571) 1.329 2.508 ( 0.132 1.411 0.111) 1.422 2.554 ( -2.759 -1.545 0.563) 3.212 2.572 ( -4.105 -3.148 0.207) 5.177 2.633 ( 2.387 -5.568 1.525) 6.247 2.686 ( 3.771 1.625 0.378) 4.124 2.768 ( 5.323 -2.648 2.038) 6.285 2.807 ( 0.049 2.254 -3.183) 3.900 2.868 ( -0.868 1.513 0.931) 1.977 2.937 ( 0.366 -1.077 2.125) 2.410 2.989 ( 1.890 -1.792 -1.523) 3.017 3.076 ( 0.189 0.744 -1.095) 1.337 3.104 ( 0.497 -0.073 -1.322) 1.414 3.127 ( -2.219 3.471 -0.689) 4.177 3.219 ( 1.792 1.451 0.333) 2.329 3.403 ( -1.716 2.237 -3.342) 4.372 3.507 ( 3.021 1.092 -1.892) 3.728 3.624 ( -0.458 10.588 -1.473) 10.699 3.766 ( 2.549 9.285 -0.811) 9.662 3.921 ( 0.060 0.691 -0.417) 0.810 3.998 ( 0.275 0.882 -1.093) 1.432 4.052 ( 0.725 7.929 1.271) 8.063 4.136 ( 0.906 2.716 0.195) 2.870 4.242 ( -4.089 11.210 2.592) 12.211 4.313 ( -2.400 -0.999 0.775) 2.713 4.378 ( 1.375 1.753 -1.310) 2.584 4.441 ( -0.210 -1.552 3.068) 3.444 4.566 ( 2.060 5.216 -0.952) 5.689 4.696 ( 0.593 -0.842 -2.394) 2.606 4.818 ( -0.177 -3.737 2.040) 4.261 4.919 ( 2.336 0.424 -5.264) 5.775 4.976 ( -0.445 -5.487 1.002) 5.595 5.053 ( -1.676 -7.740 -0.269) 7.924 5.126 ( -3.788 -1.762 2.072) 4.664 5.202 ( -4.294 -2.490 2.946) 5.772 5.259 ( -2.166 -6.937 1.888) 7.508 5.290 ( -2.077 -2.535 0.381) 3.299 5.468 ( 1.160 0.985 -1.281) 1.989 5.497 ( 3.884 3.853 -2.223) 5.905 5.574 ( -3.696 -4.302 2.514) 6.204 5.660 ( 1.021 -3.901 1.296) 4.235 5.851 ( -1.523 0.765 1.916) 2.565 5.919 ( -0.352 -3.591 1.219) 3.808 6.124 ( 1.740 2.869 -2.876) 4.419 6.192 ( 1.520 -0.142 -2.629) 3.040 6.535 ( -0.125 0.505 1.310) 1.409 6.623 ( -0.166 -3.469 0.595) 3.524 6.627 ( -0.903 -2.789 0.191) 2.938 6.785 ( 5.011 -10.935 -0.159) 12.030 6.963 ( -0.546 0.209 0.253) 0.637 6.970 ( 0.333 -0.143 -0.559) 0.666 7.161 ( 0.175 -1.713 -0.647) 1.840 7.205 ( -0.275 -3.012 -2.252) 3.772 8.184 ( -0.558 -1.853 0.864) 2.120 8.259 ( 3.112 -4.973 -0.623) 5.899 8.495 ( -0.821 -1.175 -0.816) 1.649 8.566 ( 2.865 -4.914 -0.950) 5.767 8.948 ( 0.813 3.951 4.219) 5.837 9.137 ( 0.261 -4.491 2.336) 5.069 9.201 ( -3.197 1.778 0.214) 3.665 9.265 ( -3.665 -1.736 -2.605) 4.819 9.577 ( -1.762 4.436 -1.748) 5.083 9.675 ( 5.137 0.880 1.048) 5.316 9.710 ( 3.600 -1.857 4.642) 6.161 9.783 ( 0.302 -2.683 -1.339) 3.014 10.021 ( 1.505 3.432 -1.124) 3.913 10.146 ( 2.151 -1.245 -1.613) 2.963 10.274 ( -3.783 0.664 -7.384) 8.323 10.280 ( -2.793 1.430 -7.114) 7.775 10.588 ( -0.634 5.813 3.464) 6.796 10.604 ( -2.205 1.662 2.604) 3.795 10.689 ( -2.718 2.884 3.215) 5.103 10.778 ( -1.942 2.216 2.456) 3.836 19.452 ( -0.202 -0.349 0.378) 0.553 19.467 ( 3.828 -1.035 -0.188) 3.970 19.834 ( -0.436 2.976 0.503) 3.050 19.908 ( 1.853 1.006 1.287) 2.471 19.979 ( -5.334 0.838 -5.462) 7.680 20.013 ( -2.377 0.634 -2.651) 3.616 20.038 ( -0.460 5.017 -1.925) 5.394 20.369 ( 6.754 -9.968 -5.741) 13.339 20.721 ( 6.461 1.124 14.710) 16.106 20.842 ( 5.210 -3.960 15.842) 17.140 21.236 ( -3.032 3.708 -7.110) 8.573 21.359 ( -2.735 -2.183 -8.036) 8.765 21.511 ( -0.871 1.184 2.018) 2.497 21.574 ( -0.909 -0.938 3.799) 4.018 21.841 ( -1.265 0.007 -3.888) 4.089 21.903 ( -2.372 -2.393 -3.973) 5.210 ======================= Grid point 64 (35/65) ======================= q-point: (-0.20 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -4.580 7.928 -0.013) 9.156 1.176 ( 0.434 9.448 4.653) 10.540 1.222 ( -1.926 -0.760 0.632) 2.165 1.409 ( -0.596 -1.791 1.157) 2.214 1.530 ( -3.270 1.466 0.644) 3.641 1.573 ( -5.112 -0.169 -1.792) 5.420 1.640 ( 2.129 1.325 0.350) 2.532 1.708 ( -0.816 -0.258 -2.476) 2.620 1.729 ( 1.124 4.572 -3.101) 5.637 1.740 ( 1.097 -2.205 -1.150) 2.719 1.826 ( -0.066 6.628 3.516) 7.503 1.946 ( 2.960 7.209 -0.422) 7.804 1.981 ( 0.559 4.630 0.380) 4.679 2.051 ( -2.032 -2.057 2.315) 3.704 2.159 ( 2.170 -1.638 -2.021) 3.388 2.225 ( 0.307 0.359 2.495) 2.539 2.259 ( -0.196 -2.628 0.844) 2.767 2.336 ( 0.425 -2.271 -0.545) 2.374 2.385 ( -3.082 1.198 2.889) 4.391 2.461 ( -2.864 -3.089 -1.009) 4.331 2.489 ( -0.381 -0.595 -1.033) 1.251 2.523 ( 0.973 2.614 0.339) 2.810 2.543 ( -0.639 -2.848 1.209) 3.160 2.687 ( 2.038 -2.942 1.055) 3.731 2.732 ( 1.580 3.742 -3.127) 5.126 2.814 ( 2.324 1.465 -0.469) 2.787 2.840 ( -1.645 0.594 2.470) 3.027 2.869 ( 1.958 -0.981 -0.304) 2.210 2.957 ( 1.020 -1.053 0.532) 1.560 3.014 ( 1.237 -1.894 -0.856) 2.419 3.052 ( -2.643 2.978 -3.138) 5.070 3.058 ( -0.851 0.167 -1.360) 1.613 3.129 ( 0.777 0.446 1.836) 2.042 3.272 ( 2.993 0.691 1.301) 3.336 3.352 ( -1.640 0.516 -0.474) 1.783 3.562 ( 3.039 -1.334 -1.715) 3.736 3.636 ( 2.510 13.117 0.527) 13.366 3.780 ( -1.253 10.238 -0.993) 10.362 3.932 ( 1.443 -2.256 -0.666) 2.760 3.997 ( 0.512 4.000 -1.616) 4.344 4.057 ( -1.521 12.712 0.739) 12.824 4.137 ( -1.155 1.429 -0.313) 1.864 4.233 ( 3.075 12.341 1.687) 12.830 4.286 ( -1.147 -1.293 1.238) 2.126 4.429 ( 4.118 4.045 0.510) 5.795 4.483 ( 2.279 -4.191 1.728) 5.074 4.586 ( 0.569 0.767 -0.591) 1.124 4.708 ( 2.543 -1.657 -1.963) 3.614 4.792 ( -4.760 -4.151 0.807) 6.366 4.898 ( 0.609 0.746 -5.201) 5.289 4.988 ( -0.699 -7.141 3.254) 7.879 5.017 ( -0.894 -9.629 0.188) 9.672 5.048 ( -4.484 -0.384 2.708) 5.252 5.166 ( -2.710 -2.384 2.632) 4.467 5.223 ( -3.013 -6.407 0.830) 7.129 5.257 ( -1.882 -5.089 2.931) 6.167 5.463 ( -1.602 -1.921 -0.452) 2.542 5.495 ( -1.914 -2.572 -0.919) 3.335 5.552 ( 1.198 3.271 -2.819) 4.481 5.653 ( -1.284 -1.336 1.034) 2.122 5.856 ( -0.413 -0.171 3.894) 3.919 5.928 ( -0.199 -2.579 0.629) 2.662 6.149 ( 2.380 4.124 -1.720) 5.063 6.207 ( 1.944 0.947 -2.255) 3.124 6.542 ( -0.350 1.001 1.302) 1.679 6.614 ( -0.885 -3.069 0.581) 3.246 6.624 ( 0.011 -1.319 0.013) 1.319 6.867 ( 3.532 -13.790 -1.777) 14.345 6.948 ( -0.486 -0.140 -0.393) 0.641 6.969 ( -0.325 -0.957 -0.273) 1.047 7.153 ( -0.117 -2.079 -1.311) 2.460 7.187 ( 0.180 -1.486 -1.590) 2.184 8.224 ( 4.800 0.091 0.178) 4.804 8.325 ( 3.053 -4.916 -0.329) 5.796 8.483 ( 0.056 0.656 -0.987) 1.186 8.600 ( 1.138 -6.671 -1.118) 6.859 8.989 ( 0.571 2.825 2.021) 3.520 9.079 ( -5.954 2.768 -3.882) 7.628 9.111 ( -4.726 -1.273 0.435) 4.914 9.177 ( -2.676 -4.824 -1.097) 5.625 9.577 ( 2.363 4.002 -2.005) 5.062 9.739 ( 0.595 -1.479 -0.953) 1.857 9.822 ( 0.079 1.492 3.075) 3.419 9.844 ( 5.118 2.182 5.939) 8.138 10.051 ( 4.601 0.073 -1.505) 4.842 10.122 ( 0.404 -4.233 -3.971) 5.818 10.192 ( -0.510 1.161 -1.529) 1.987 10.232 ( 0.236 0.242 -2.085) 2.112 10.527 ( -4.416 3.015 1.554) 5.569 10.598 ( -2.795 4.438 3.924) 6.550 10.632 ( -4.308 2.271 0.777) 4.932 10.773 ( -1.593 1.361 2.906) 3.582 19.503 ( 4.679 1.708 0.836) 5.051 19.559 ( 4.906 -0.386 0.822) 4.989 19.826 ( -0.632 2.320 0.861) 2.554 19.859 ( -2.366 1.251 -1.179) 2.925 19.940 ( -1.436 4.101 1.088) 4.479 19.977 ( -0.498 4.389 -1.436) 4.645 20.054 ( 2.219 2.853 1.133) 3.788 20.458 ( 7.744 -13.789 -6.344) 17.039 20.857 ( -3.824 -1.460 2.532) 4.812 20.970 ( -4.756 -6.066 0.794) 7.749 21.133 ( 1.330 5.356 -1.280) 5.665 21.247 ( 0.941 -0.719 -5.359) 5.488 21.515 ( -0.877 1.563 2.846) 3.363 21.587 ( -1.331 -1.296 5.070) 5.399 21.805 ( -0.662 0.101 -1.214) 1.386 21.850 ( 0.095 -1.340 -0.746) 1.537 ======================= Grid point 65 (36/65) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -2.307 -3.764 -1.519) 4.668 1.119 ( -2.307 3.764 -1.519) 4.668 1.318 ( -5.909 -2.498 -3.767) 7.440 1.318 ( -5.909 2.498 -3.767) 7.440 1.473 ( 2.590 -5.114 0.538) 5.758 1.473 ( 2.590 5.114 0.538) 5.758 1.698 ( 0.867 -1.596 -0.465) 1.875 1.698 ( 0.867 1.596 -0.465) 1.875 1.760 ( 1.713 -2.282 0.052) 2.854 1.760 ( 1.713 2.282 0.052) 2.854 1.949 ( -3.493 -1.663 3.800) 5.423 1.949 ( -3.493 1.663 3.800) 5.423 2.099 ( 1.986 -3.368 -2.150) 4.462 2.099 ( 1.986 3.368 -2.150) 4.462 2.130 ( 0.199 -5.638 -1.318) 5.794 2.130 ( 0.199 5.638 -1.318) 5.794 2.265 ( -0.751 -4.063 -1.320) 4.337 2.265 ( -0.751 4.063 -1.320) 4.337 2.386 ( -1.850 -0.745 2.605) 3.280 2.386 ( -1.850 0.745 2.605) 3.280 2.487 ( 0.135 -1.749 1.832) 2.537 2.487 ( 0.135 1.749 1.832) 2.537 2.632 ( -0.150 -4.876 -0.309) 4.888 2.632 ( -0.150 4.876 -0.309) 4.888 2.804 ( -0.170 -0.714 -0.693) 1.009 2.804 ( -0.170 0.714 -0.693) 1.009 2.901 ( 1.705 -2.520 -0.834) 3.155 2.901 ( 1.705 2.520 -0.834) 3.155 2.969 ( 0.794 -1.069 -2.742) 3.048 2.969 ( 0.794 1.069 -2.742) 3.048 3.021 ( -0.830 -1.027 -2.864) 3.154 3.021 ( -0.830 1.027 -2.864) 3.154 3.227 ( -0.274 -5.504 5.008) 7.446 3.227 ( -0.274 5.504 5.008) 7.446 3.499 ( 2.695 -6.521 -0.144) 7.057 3.499 ( 2.695 6.521 -0.144) 7.057 3.850 ( 0.564 -3.944 -0.252) 3.992 3.850 ( 0.564 3.944 -0.252) 3.992 3.978 ( 0.390 -7.425 -2.015) 7.704 3.978 ( 0.390 7.425 -2.015) 7.704 4.157 ( -2.206 -3.999 0.602) 4.607 4.157 ( -2.206 3.999 0.602) 4.607 4.346 ( -1.050 -5.766 1.100) 5.964 4.346 ( -1.050 5.766 1.100) 5.964 4.510 ( 0.985 -4.206 -1.020) 4.439 4.510 ( 0.985 4.206 -1.020) 4.439 4.635 ( 1.272 -2.223 1.813) 3.138 4.635 ( 1.272 2.223 1.813) 3.138 4.810 ( -1.012 -7.071 2.186) 7.470 4.810 ( -1.012 7.071 2.186) 7.470 4.941 ( 1.627 -7.179 -1.209) 7.460 4.941 ( 1.627 7.179 -1.209) 7.460 5.017 ( -2.158 -5.423 2.589) 6.385 5.017 ( -2.158 5.423 2.589) 6.385 5.171 ( -0.121 -1.584 4.853) 5.106 5.171 ( -0.121 1.584 4.853) 5.106 5.422 ( 0.376 -0.729 -0.771) 1.126 5.422 ( 0.376 0.729 -0.771) 1.126 5.623 ( 0.161 -1.982 -2.015) 2.831 5.623 ( 0.161 1.982 -2.015) 2.831 5.879 ( -1.280 -1.795 2.101) 3.045 5.879 ( -1.280 1.795 2.101) 3.045 6.229 ( 1.000 -0.952 -2.900) 3.212 6.229 ( 1.000 0.952 -2.900) 3.212 6.570 ( -0.241 -1.703 0.242) 1.736 6.570 ( -0.241 1.703 0.242) 1.736 6.646 ( -0.570 -6.411 -1.149) 6.538 6.646 ( -0.570 6.411 -1.149) 6.538 6.940 ( 0.016 -0.666 -1.062) 1.254 6.940 ( 0.016 0.666 -1.062) 1.254 7.161 ( 0.820 -1.718 -0.662) 2.015 7.161 ( 0.820 1.718 -0.662) 2.015 8.305 ( 0.299 -1.287 -0.237) 1.342 8.305 ( 0.299 1.287 -0.237) 1.342 8.510 ( 0.424 -1.849 -1.092) 2.188 8.510 ( 0.424 1.849 -1.092) 2.188 9.004 ( -1.927 -0.756 -2.549) 3.284 9.004 ( -1.927 0.756 -2.549) 3.284 9.048 ( 0.153 -2.283 -2.457) 3.357 9.048 ( 0.153 2.283 -2.457) 3.357 9.656 ( -0.523 -2.890 -4.374) 5.268 9.656 ( -0.523 2.890 -4.374) 5.268 9.888 ( -3.329 -7.199 5.600) 9.709 9.888 ( -3.329 7.199 5.600) 9.709 10.180 ( 4.414 -3.828 -1.578) 6.052 10.180 ( 4.414 3.828 -1.578) 6.052 10.220 ( 5.103 -0.377 4.200) 6.620 10.220 ( 5.103 0.377 4.200) 6.620 10.525 ( -1.502 -1.422 2.732) 3.427 10.525 ( -1.502 1.422 2.732) 3.427 10.715 ( -2.784 -3.740 1.415) 4.873 10.715 ( -2.784 3.740 1.415) 4.873 19.624 ( 0.093 -0.899 2.403) 2.567 19.624 ( 0.093 0.899 2.403) 2.567 19.895 ( 4.415 -1.551 4.828) 6.724 19.895 ( 4.415 1.551 4.828) 6.724 19.971 ( -2.026 -2.358 -1.025) 3.274 19.971 ( -2.026 2.358 -1.025) 3.274 20.268 ( 3.529 -12.335 -2.022) 12.989 20.268 ( 3.529 12.335 -2.022) 12.989 20.625 ( -11.073 -2.555 -14.084) 18.096 20.625 ( -11.073 2.555 -14.084) 18.096 21.292 ( 4.609 -2.231 1.308) 5.285 21.292 ( 4.609 2.231 1.308) 5.285 21.555 ( -2.112 -1.934 4.772) 5.565 21.555 ( -2.112 1.934 4.772) 5.565 21.861 ( 2.572 -1.591 2.296) 3.797 21.861 ( 2.572 1.591 2.296) 3.797 ======================= Grid point 67 (37/65) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 2.397 -2.969 1.090) 3.969 1.111 ( 2.397 2.969 1.090) 3.969 1.210 ( -1.797 -0.283 -2.725) 3.277 1.210 ( -1.797 0.283 -2.725) 3.277 1.520 ( 1.225 -3.612 0.257) 3.823 1.520 ( 1.225 3.612 0.257) 3.823 1.718 ( 1.900 -2.479 -1.954) 3.684 1.718 ( 1.900 2.479 -1.954) 3.684 1.787 ( 0.712 -3.280 -0.244) 3.365 1.787 ( 0.712 3.280 -0.244) 3.365 1.896 ( -3.800 -0.990 0.466) 3.955 1.896 ( -3.800 0.990 0.466) 3.955 2.044 ( -3.666 -6.589 -0.999) 7.606 2.044 ( -3.666 6.589 -0.999) 7.606 2.184 ( 4.258 -5.126 0.982) 6.736 2.184 ( 4.258 5.126 0.982) 6.736 2.269 ( 1.949 -4.593 0.566) 5.021 2.269 ( 1.949 4.593 0.566) 5.021 2.378 ( -1.139 -1.836 2.263) 3.129 2.378 ( -1.139 1.836 2.263) 3.129 2.522 ( 1.849 -2.574 1.809) 3.650 2.522 ( 1.849 2.574 1.809) 3.650 2.592 ( -3.526 -4.187 -0.242) 5.480 2.592 ( -3.526 4.187 -0.242) 5.480 2.781 ( -3.143 -2.139 -0.381) 3.821 2.781 ( -3.143 2.139 -0.381) 3.821 2.905 ( 0.205 -2.616 -1.499) 3.022 2.905 ( 0.205 2.616 -1.499) 3.022 2.926 ( -1.622 -2.348 -1.229) 3.107 2.926 ( -1.622 2.348 -1.229) 3.107 3.037 ( 3.594 -0.987 -3.191) 4.906 3.037 ( 3.594 0.987 -3.191) 4.906 3.252 ( -1.397 -3.966 3.926) 5.752 3.252 ( -1.397 3.966 3.926) 5.752 3.525 ( 0.715 -3.755 -1.907) 4.272 3.525 ( 0.715 3.755 -1.907) 4.272 3.860 ( 0.127 -5.526 0.252) 5.533 3.860 ( 0.127 5.526 0.252) 5.533 3.930 ( -2.555 -8.055 -1.814) 8.643 3.930 ( -2.555 8.055 -1.814) 8.643 4.149 ( 0.587 -5.268 -0.300) 5.309 4.149 ( 0.587 5.268 -0.300) 5.309 4.341 ( -0.492 -2.253 2.173) 3.169 4.341 ( -0.492 2.253 2.173) 3.169 4.484 ( -3.364 -3.585 -0.143) 4.918 4.484 ( -3.364 3.585 -0.143) 4.918 4.633 ( -0.278 -4.120 1.089) 4.271 4.633 ( -0.278 4.120 1.089) 4.271 4.852 ( 1.896 -1.896 2.863) 3.922 4.852 ( 1.896 1.896 2.863) 3.922 4.956 ( 0.301 -6.017 -2.090) 6.377 4.956 ( 0.301 6.017 -2.090) 6.377 5.051 ( 3.635 -0.705 2.347) 4.384 5.051 ( 3.635 0.705 2.347) 4.384 5.234 ( 0.941 -0.479 5.725) 5.822 5.234 ( 0.941 0.479 5.725) 5.822 5.444 ( 2.740 -1.223 -0.989) 3.159 5.444 ( 2.740 1.223 -0.989) 3.159 5.589 ( -1.398 -1.474 -3.839) 4.344 5.589 ( -1.398 1.474 -3.839) 4.344 5.876 ( -0.735 -2.529 2.809) 3.851 5.876 ( -0.735 2.529 2.809) 3.851 6.207 ( -0.498 -1.137 -3.141) 3.378 6.207 ( -0.498 1.137 -3.141) 3.378 6.564 ( -0.630 -2.111 0.262) 2.218 6.564 ( -0.630 2.111 0.262) 2.218 6.618 ( -1.033 -5.349 -1.003) 5.539 6.618 ( -1.033 5.349 -1.003) 5.539 6.944 ( 1.056 -0.918 -0.670) 1.551 6.944 ( 1.056 0.918 -0.670) 1.551 7.168 ( 0.520 -2.013 -0.755) 2.212 7.168 ( 0.520 2.013 -0.755) 2.212 8.252 ( -4.282 -3.617 -0.279) 5.612 8.252 ( -4.282 3.617 -0.279) 5.612 8.516 ( 0.282 -1.220 -0.803) 1.488 8.516 ( 0.282 1.220 -0.803) 1.488 8.960 ( -0.266 -4.042 -1.136) 4.207 8.960 ( -0.266 4.042 -1.136) 4.207 9.107 ( 6.871 -1.022 -1.798) 7.176 9.107 ( 6.871 1.022 -1.798) 7.176 9.608 ( -0.972 -1.347 -2.683) 3.156 9.608 ( -0.972 1.347 -2.683) 3.156 9.864 ( -4.126 -6.530 4.322) 8.851 9.864 ( -4.126 6.530 4.322) 8.851 10.143 ( -2.038 -0.481 -2.298) 3.109 10.143 ( -2.038 0.481 -2.298) 3.109 10.390 ( 4.864 -1.482 0.640) 5.125 10.390 ( 4.864 1.482 0.640) 5.125 10.540 ( 0.227 -0.973 1.421) 1.738 10.540 ( 0.227 0.973 1.421) 1.738 10.712 ( 1.634 -1.721 4.011) 4.661 10.712 ( 1.634 1.721 4.011) 4.661 19.567 ( -6.674 -3.463 2.117) 7.811 19.567 ( -6.674 3.463 2.117) 7.811 19.911 ( -2.372 -1.718 -1.348) 3.224 19.911 ( -2.372 1.718 -1.348) 3.224 20.077 ( 6.640 -1.931 6.713) 9.638 20.077 ( 6.640 1.931 6.713) 9.638 20.312 ( 1.074 -7.914 -2.190) 8.281 20.312 ( 1.074 7.914 -2.190) 8.281 20.347 ( -3.961 -4.970 -10.091) 11.925 20.347 ( -3.961 4.970 -10.091) 11.925 21.363 ( 3.011 -2.564 -1.571) 4.255 21.363 ( 3.011 2.564 -1.571) 4.255 21.546 ( -2.352 -0.949 3.852) 4.612 21.546 ( -2.352 0.949 3.852) 4.612 21.922 ( 1.599 -0.353 1.255) 2.063 21.922 ( 1.599 0.353 1.255) 2.063 ======================= Grid point 69 (38/65) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 1.540 -1.630 1.503) 2.700 1.185 ( 1.540 1.630 1.503) 2.700 1.219 ( 2.330 -1.429 4.167) 4.983 1.219 ( 2.330 1.429 4.167) 4.983 1.551 ( 1.724 -2.552 1.839) 3.587 1.551 ( 1.724 2.552 1.839) 3.587 1.710 ( 0.325 -3.956 -2.527) 4.706 1.710 ( 0.325 3.956 -2.527) 4.706 1.771 ( -1.128 -2.228 -0.396) 2.529 1.771 ( -1.128 2.228 -0.396) 2.529 1.868 ( 1.755 -2.967 -2.801) 4.442 1.868 ( 1.755 2.967 -2.801) 4.442 2.002 ( -1.236 -6.018 1.382) 6.297 2.002 ( -1.236 6.018 1.382) 6.297 2.241 ( 0.093 -2.726 -0.201) 2.735 2.241 ( 0.093 2.726 -0.201) 2.735 2.318 ( -0.273 -2.568 2.578) 3.649 2.318 ( -0.273 2.568 2.578) 3.649 2.394 ( 2.783 -2.465 0.641) 3.773 2.394 ( 2.783 2.465 0.641) 3.773 2.523 ( -3.172 -0.683 3.019) 4.432 2.523 ( -3.172 0.683 3.019) 4.432 2.578 ( 0.697 -3.129 2.210) 3.894 2.578 ( 0.697 3.130 2.210) 3.894 2.689 ( -3.909 -2.226 -0.577) 4.535 2.689 ( -3.909 2.226 -0.577) 4.535 2.892 ( -1.220 -2.555 -0.334) 2.851 2.892 ( -1.220 2.555 -0.334) 2.851 2.915 ( 1.700 -3.164 -2.123) 4.172 2.915 ( 1.700 3.164 -2.123) 4.172 3.077 ( 2.625 -0.950 -2.197) 3.552 3.077 ( 2.625 0.950 -2.197) 3.552 3.232 ( -2.356 -1.815 1.400) 3.287 3.232 ( -2.356 1.815 1.400) 3.287 3.504 ( 0.023 -1.983 -4.894) 5.281 3.504 ( 0.023 1.983 -4.894) 5.281 3.834 ( -1.653 -6.160 -0.594) 6.406 3.834 ( -1.653 6.160 -0.594) 6.406 3.905 ( 0.398 -5.108 -1.140) 5.249 3.905 ( 0.398 5.108 -1.140) 5.249 4.163 ( 1.021 -4.091 -0.005) 4.216 4.163 ( 1.021 4.091 -0.005) 4.216 4.351 ( -0.524 -1.553 1.309) 2.098 4.351 ( -0.524 1.553 1.309) 2.098 4.430 ( -2.044 -1.852 1.526) 3.152 4.430 ( -2.044 1.852 1.526) 3.152 4.648 ( 0.560 -4.150 0.215) 4.193 4.648 ( 0.560 4.150 0.215) 4.193 4.877 ( -1.328 -6.642 1.621) 6.965 4.877 ( -1.328 6.642 1.621) 6.965 4.954 ( 0.657 -4.275 -1.034) 4.447 4.954 ( 0.657 4.275 -1.034) 4.447 5.128 ( 1.455 -2.085 2.894) 3.852 5.128 ( 1.455 2.085 2.894) 3.852 5.261 ( -1.259 -1.566 2.462) 3.178 5.261 ( -1.260 1.566 2.462) 3.178 5.494 ( 1.770 -3.173 0.281) 3.644 5.494 ( 1.770 3.173 0.281) 3.644 5.546 ( 1.077 -3.703 -3.114) 4.957 5.546 ( 1.077 3.703 -3.114) 4.957 5.883 ( -1.169 -1.344 2.395) 2.985 5.883 ( -1.169 1.344 2.395) 2.985 6.176 ( 0.334 -1.667 -3.444) 3.841 6.176 ( 0.334 1.667 -3.444) 3.841 6.555 ( -0.538 -2.649 0.849) 2.833 6.555 ( -0.538 2.649 0.849) 2.833 6.607 ( 0.324 -3.088 -0.100) 3.107 6.607 ( 0.324 3.088 -0.100) 3.107 6.961 ( 0.921 -0.701 -0.287) 1.193 6.961 ( 0.921 0.701 -0.287) 1.193 7.167 ( 0.204 -1.970 -1.333) 2.387 7.167 ( 0.204 1.970 -1.333) 2.387 8.187 ( -1.908 -2.603 -0.018) 3.228 8.187 ( -1.908 2.603 -0.018) 3.228 8.505 ( -0.335 -0.444 -0.872) 1.034 8.505 ( -0.335 0.444 -0.872) 1.034 8.983 ( 1.564 -4.962 2.767) 5.893 8.983 ( 1.564 4.962 2.767) 5.893 9.222 ( 5.069 -1.882 -0.938) 5.488 9.222 ( 5.069 1.882 -0.938) 5.488 9.598 ( 1.482 -0.795 -0.053) 1.683 9.598 ( 1.482 0.795 -0.053) 1.683 9.787 ( -5.356 -4.210 -0.440) 6.827 9.787 ( -5.356 4.210 -0.440) 6.827 10.101 ( -0.548 -2.101 -1.551) 2.668 10.101 ( -0.548 2.101 -1.551) 2.668 10.388 ( -1.800 -1.151 -5.004) 5.440 10.388 ( -1.800 1.151 -5.004) 5.440 10.579 ( 2.635 -0.794 1.526) 3.147 10.579 ( 2.635 0.794 1.526) 3.147 10.781 ( -0.259 -2.904 5.004) 5.792 10.781 ( -0.259 2.904 5.004) 5.792 19.465 ( -4.103 -2.126 0.746) 4.681 19.465 ( -4.103 2.126 0.746) 4.681 19.876 ( -0.455 -0.594 0.173) 0.768 19.876 ( -0.455 0.594 0.173) 0.768 20.130 ( -5.552 -0.728 -8.827) 10.454 20.130 ( -5.552 0.728 -8.827) 10.454 20.174 ( 2.825 -5.374 -3.079) 6.807 20.174 ( 2.825 5.374 -3.079) 6.807 20.513 ( 8.081 -5.030 13.884) 16.834 20.513 ( 8.081 5.030 13.884) 16.834 21.375 ( 0.112 -3.011 -3.608) 4.700 21.375 ( 0.112 3.011 -3.608) 4.700 21.536 ( -1.297 -1.106 2.979) 3.432 21.536 ( -1.297 1.106 2.979) 3.432 21.922 ( -0.975 -1.364 -2.774) 3.241 21.922 ( -0.975 1.364 -2.774) 3.241 ======================= Grid point 71 (39/65) ======================= q-point: (-0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -1.291 -2.102 3.449) 4.240 1.209 ( -1.291 2.102 3.449) 4.240 1.273 ( 0.654 -4.276 3.692) 5.687 1.273 ( 0.654 4.276 3.692) 5.687 1.585 ( 0.405 -1.154 2.164) 2.486 1.585 ( 0.405 1.154 2.164) 2.486 1.726 ( -0.782 -2.128 -2.328) 3.250 1.726 ( -0.782 2.128 -2.328) 3.250 1.772 ( 1.508 -1.260 -1.305) 2.359 1.772 ( 1.508 1.260 -1.305) 2.359 1.884 ( 3.240 -3.620 -0.852) 4.932 1.884 ( 3.240 3.620 -0.852) 4.932 2.026 ( 2.620 -5.376 1.506) 6.167 2.026 ( 2.620 5.376 1.506) 6.167 2.197 ( -3.172 -1.624 -0.737) 3.639 2.197 ( -3.172 1.624 -0.737) 3.639 2.263 ( -4.740 -2.118 1.186) 5.325 2.263 ( -4.740 2.118 1.186) 5.325 2.452 ( -1.318 -0.852 2.524) 2.972 2.452 ( -1.318 0.852 2.524) 2.972 2.524 ( 0.162 -0.510 1.637) 1.723 2.524 ( 0.162 0.510 1.637) 1.723 2.551 ( -0.985 -1.684 2.061) 2.837 2.551 ( -0.985 1.684 2.061) 2.837 2.728 ( 5.845 -2.013 0.512) 6.203 2.728 ( 5.845 2.013 0.512) 6.203 2.866 ( -1.187 -2.779 -1.024) 3.191 2.866 ( -1.187 2.779 -1.024) 3.191 2.932 ( 1.826 -1.731 -1.978) 3.201 2.932 ( 1.826 1.731 -1.978) 3.201 3.093 ( 0.480 -0.802 -1.346) 1.639 3.093 ( 0.480 0.802 -1.346) 1.639 3.205 ( -1.330 -3.225 0.998) 3.628 3.205 ( -1.330 3.225 0.998) 3.628 3.465 ( 0.665 -3.901 -5.380) 6.679 3.465 ( 0.665 3.901 -5.380) 6.679 3.824 ( 1.028 -7.648 -0.865) 7.765 3.824 ( 1.028 7.648 -0.865) 7.765 3.908 ( 1.327 -5.761 -1.127) 6.019 3.908 ( 1.327 5.761 -1.127) 6.019 4.188 ( 1.502 -1.722 0.433) 2.326 4.188 ( 1.502 1.722 0.433) 2.326 4.346 ( -0.083 -3.234 0.223) 3.243 4.346 ( -0.083 3.234 0.223) 3.243 4.419 ( -0.783 -3.459 1.401) 3.813 4.419 ( -0.783 3.459 1.401) 3.813 4.647 ( -1.076 -4.182 0.518) 4.349 4.647 ( -1.076 4.182 0.518) 4.349 4.849 ( -2.365 -7.939 1.359) 8.394 4.849 ( -2.365 7.939 1.359) 8.394 4.945 ( -0.417 -0.549 -1.327) 1.495 4.945 ( -0.417 0.549 -1.327) 1.495 5.139 ( -2.782 -2.356 3.725) 5.212 5.139 ( -2.782 2.356 3.725) 5.212 5.232 ( -3.065 -2.595 0.357) 4.032 5.232 ( -3.065 2.595 0.357) 4.032 5.497 ( -1.415 -2.916 -0.059) 3.242 5.497 ( -1.415 2.916 -0.059) 3.242 5.584 ( 3.424 -4.179 -1.005) 5.495 5.584 ( 3.424 4.179 -1.005) 5.495 5.869 ( -1.542 -1.655 2.033) 3.042 5.869 ( -1.542 1.655 2.033) 3.042 6.179 ( 2.673 -1.825 -3.099) 4.481 6.179 ( 2.673 1.825 -3.099) 4.481 6.561 ( 0.178 -3.036 0.967) 3.191 6.561 ( 0.178 3.036 0.967) 3.192 6.624 ( 1.207 -3.694 0.327) 3.900 6.624 ( 1.207 3.694 0.327) 3.900 6.968 ( -0.020 -0.183 -0.281) 0.336 6.968 ( -0.020 0.183 -0.281) 0.336 7.157 ( 0.156 -1.503 -1.686) 2.264 7.157 ( 0.156 1.503 -1.686) 2.264 8.187 ( 1.931 -2.099 -0.073) 2.853 8.187 ( 1.931 2.099 -0.073) 2.853 8.502 ( 0.827 -1.796 -0.891) 2.168 8.502 ( 0.827 1.796 -0.891) 2.168 9.039 ( 0.820 -5.165 4.328) 6.788 9.039 ( 0.820 5.165 4.328) 6.788 9.235 ( -3.394 -1.629 -0.864) 3.862 9.235 ( -3.394 1.629 -0.864) 3.862 9.661 ( 2.500 -3.371 1.103) 4.339 9.661 ( 2.500 3.371 1.103) 4.339 9.715 ( 1.830 -3.476 -1.162) 4.096 9.715 ( 1.830 3.476 -1.162) 4.096 10.092 ( 0.392 -3.613 -2.074) 4.185 10.092 ( 0.392 3.613 -2.074) 4.185 10.290 ( -2.759 -0.389 -7.223) 7.742 10.290 ( -2.759 0.389 -7.223) 7.742 10.627 ( -1.093 -0.494 4.109) 4.280 10.627 ( -1.093 0.494 4.109) 4.280 10.765 ( -3.421 -3.291 2.837) 5.531 10.765 ( -3.421 3.291 2.837) 5.531 19.452 ( 2.187 -0.422 0.363) 2.256 19.452 ( 2.187 0.422 0.363) 2.256 19.890 ( 0.755 -2.460 -0.573) 2.637 19.890 ( 0.755 2.460 -0.573) 2.637 19.997 ( -2.502 -0.830 -2.703) 3.776 19.997 ( -2.502 0.830 -2.703) 3.776 20.185 ( 2.391 -8.586 -5.323) 10.382 20.185 ( 2.391 8.586 -5.323) 10.382 20.768 ( 5.217 -3.401 16.512) 17.648 20.768 ( 5.217 3.401 16.512) 17.648 21.305 ( -2.912 -3.259 -7.343) 8.545 21.305 ( -2.912 3.259 -7.343) 8.545 21.543 ( -0.832 -1.965 3.469) 4.072 21.543 ( -0.832 1.965 3.469) 4.072 21.861 ( -1.603 -1.784 -4.693) 5.271 21.861 ( -1.603 1.784 -4.693) 5.271 ======================= Grid point 73 (40/65) ======================= q-point: (-0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -3.233 -2.484 0.848) 4.164 1.180 ( -3.233 2.484 0.848) 4.164 1.334 ( 2.389 -5.712 3.815) 7.272 1.334 ( 2.389 5.712 3.815) 7.272 1.553 ( -6.479 -1.415 -2.818) 7.206 1.553 ( -6.479 1.415 -2.818) 7.206 1.678 ( 0.721 -2.361 -0.651) 2.553 1.678 ( 0.721 2.361 -0.651) 2.553 1.754 ( -0.277 -1.699 -2.201) 2.794 1.754 ( -0.277 1.699 -2.201) 2.794 1.951 ( 0.641 -5.080 3.513) 6.210 1.951 ( 0.641 5.080 3.513) 6.210 2.080 ( 2.367 -2.499 -2.866) 4.479 2.080 ( 2.367 2.499 -2.866) 4.479 2.143 ( -1.889 -6.610 0.271) 6.880 2.143 ( -1.889 6.610 0.271) 6.880 2.248 ( 2.120 -3.593 1.248) 4.354 2.248 ( 2.120 3.593 1.248) 4.354 2.416 ( -3.404 -2.006 3.002) 4.962 2.416 ( -3.404 2.006 3.002) 4.962 2.499 ( -2.350 -1.486 1.094) 2.988 2.499 ( -2.350 1.486 1.094) 2.988 2.604 ( 2.790 -4.183 0.294) 5.036 2.604 ( 2.790 4.183 0.294) 5.036 2.824 ( -0.492 -1.883 -0.625) 2.044 2.824 ( -0.492 1.883 -0.625) 2.044 2.847 ( 4.206 -1.975 -0.938) 4.740 2.847 ( 4.206 1.975 -0.938) 4.740 2.952 ( 2.021 -1.683 -2.175) 3.413 2.952 ( 2.021 1.683 -2.175) 3.413 3.072 ( -1.430 -0.707 -1.833) 2.430 3.072 ( -1.430 0.707 -1.833) 2.430 3.202 ( -0.680 -5.506 3.197) 6.403 3.202 ( -0.680 5.506 3.197) 6.403 3.459 ( 2.168 -7.362 -2.754) 8.154 3.459 ( 2.168 7.362 -2.754) 8.154 3.840 ( 0.928 -6.734 -0.464) 6.814 3.840 ( 0.928 6.734 -0.464) 6.814 3.946 ( 3.482 -6.776 -1.649) 7.795 3.946 ( 3.482 6.776 -1.649) 7.795 4.202 ( -1.632 -1.502 0.896) 2.392 4.202 ( -1.632 1.502 0.896) 2.392 4.347 ( -0.656 -6.628 1.958) 6.943 4.347 ( -0.656 6.628 1.958) 6.943 4.455 ( 4.942 -7.272 -1.164) 8.870 4.455 ( 4.942 7.272 -1.164) 8.870 4.614 ( -2.034 -5.792 0.662) 6.174 4.614 ( -2.034 5.792 0.662) 6.174 4.824 ( -1.767 -6.695 2.345) 7.310 4.824 ( -1.767 6.695 2.345) 7.310 4.936 ( 0.589 -4.059 -1.178) 4.268 4.936 ( 0.589 4.059 -1.178) 4.268 5.082 ( -5.896 -5.456 2.506) 8.415 5.082 ( -5.896 5.456 2.506) 8.415 5.176 ( -2.991 -2.241 2.398) 4.441 5.176 ( -2.991 2.241 2.398) 4.441 5.449 ( -2.480 -0.857 -0.822) 2.749 5.449 ( -2.480 0.857 -0.822) 2.749 5.622 ( 1.307 -2.690 -1.068) 3.176 5.622 ( 1.307 2.690 -1.068) 3.176 5.874 ( -0.145 -2.298 2.375) 3.308 5.874 ( -0.145 2.298 2.375) 3.308 6.213 ( 2.887 -1.363 -2.801) 4.247 6.213 ( 2.887 1.363 -2.801) 4.247 6.569 ( 0.042 -2.612 0.557) 2.671 6.569 ( 0.042 2.612 0.557) 2.671 6.648 ( 0.967 -5.762 -0.246) 5.847 6.648 ( 0.967 5.762 -0.247) 5.847 6.956 ( -0.689 -0.505 -0.788) 1.162 6.956 ( -0.689 0.505 -0.788) 1.162 7.153 ( 0.665 -1.518 -1.252) 2.077 7.153 ( 0.665 1.518 -1.252) 2.077 8.249 ( 4.402 -2.642 -0.414) 5.151 8.249 ( 4.402 2.642 -0.414) 5.151 8.513 ( 0.649 -2.630 -0.833) 2.834 8.513 ( 0.649 2.630 -0.833) 2.834 9.056 ( -1.790 -3.823 1.070) 4.355 9.056 ( -1.790 3.823 1.070) 4.355 9.120 ( -5.490 -1.695 -2.297) 6.188 9.120 ( -5.490 1.695 -2.297) 6.188 9.673 ( 1.758 -5.022 -3.368) 6.298 9.673 ( 1.758 5.022 -3.368) 6.298 9.852 ( 4.634 -1.132 8.104) 9.403 9.852 ( 4.634 1.132 8.104) 9.403 10.059 ( 1.080 -1.540 -4.746) 5.105 10.059 ( 1.080 1.540 -4.746) 5.105 10.222 ( -0.271 -1.236 -2.439) 2.748 10.222 ( -0.271 1.236 -2.439) 2.748 10.577 ( -5.595 -2.272 2.757) 6.639 10.577 ( -5.595 2.272 2.757) 6.639 10.744 ( -1.902 -4.328 2.991) 5.594 10.744 ( -1.902 4.328 2.991) 5.594 19.537 ( 5.639 -1.685 1.084) 5.984 19.537 ( 5.639 1.685 1.084) 5.984 19.861 ( -1.346 -1.024 -0.511) 1.767 19.861 ( -1.346 1.024 -0.511) 1.767 19.997 ( -0.161 -1.514 1.274) 1.985 19.997 ( -0.161 1.514 1.274) 1.985 20.207 ( 4.630 -11.290 -4.419) 12.978 20.207 ( 4.630 11.290 -4.419) 12.978 20.872 ( -5.744 -3.262 1.926) 6.881 20.872 ( -5.744 3.262 1.926) 6.881 21.214 ( 1.444 -2.811 -3.297) 4.567 21.214 ( 1.444 2.811 -3.297) 4.567 21.552 ( -1.567 -2.097 4.549) 5.248 21.552 ( -1.567 2.097 4.549) 5.248 21.823 ( 0.670 -1.404 -1.525) 2.179 21.823 ( 0.670 1.404 -1.525) 2.179 ======================= Grid point 90 (41/65) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -2.243 0.000 17.529) 17.672 0.899 ( 2.043 0.000 20.812) 20.912 1.084 ( 1.092 0.000 -12.764) 12.811 1.280 ( -0.452 0.000 -16.563) 16.569 1.286 ( 1.337 0.000 9.536) 9.630 1.437 ( 0.700 0.000 0.203) 0.729 1.453 ( -2.814 0.000 0.947) 2.969 1.561 ( 1.305 0.000 10.709) 10.789 1.598 ( 0.235 0.000 5.917) 5.921 1.711 ( 3.298 0.000 5.508) 6.419 1.730 ( 0.235 0.000 -8.126) 8.129 1.794 ( 1.387 0.000 2.005) 2.438 1.909 ( -1.348 0.000 2.849) 3.152 1.963 ( 2.243 0.000 -3.373) 4.051 2.040 ( -4.987 0.000 4.985) 7.051 2.116 ( 0.328 0.000 3.854) 3.868 2.170 ( 1.557 0.000 0.967) 1.833 2.261 ( 0.212 0.000 -4.197) 4.202 2.345 ( -2.032 0.000 1.573) 2.570 2.449 ( 2.460 0.000 -7.070) 7.486 2.511 ( -1.316 0.000 4.193) 4.395 2.620 ( 3.856 0.000 -2.274) 4.477 2.646 ( -3.872 0.000 -3.725) 5.373 2.659 ( -0.910 0.000 1.613) 1.852 2.681 ( 1.941 0.000 -3.770) 4.241 2.732 ( -0.887 0.000 -7.005) 7.060 2.825 ( 2.114 0.000 1.019) 2.346 2.845 ( -0.307 0.000 -1.176) 1.216 2.904 ( 1.273 0.000 2.673) 2.961 2.977 ( -1.846 0.000 -3.151) 3.652 3.027 ( -2.687 0.000 2.386) 3.594 3.053 ( -0.023 0.000 3.122) 3.122 3.105 ( 0.779 0.000 -4.460) 4.528 3.138 ( 1.078 0.000 -3.768) 3.919 3.297 ( 2.925 0.000 2.461) 3.822 3.353 ( -4.817 0.000 -3.259) 5.816 3.487 ( 1.164 0.000 5.574) 5.694 3.570 ( 0.716 0.000 -2.053) 2.174 3.692 ( -3.545 0.000 -0.386) 3.566 3.698 ( 1.830 0.000 -1.889) 2.630 3.840 ( -0.965 0.000 4.740) 4.837 3.942 ( 3.025 0.000 -4.976) 5.824 4.161 ( -3.682 0.000 1.708) 4.058 4.170 ( 2.942 0.000 0.631) 3.009 4.703 ( -0.988 0.000 5.045) 5.141 4.760 ( -1.351 0.000 -0.119) 1.356 4.830 ( 0.277 0.000 -0.726) 0.777 4.880 ( 3.948 0.000 -5.522) 6.789 4.919 ( -1.584 0.000 1.278) 2.035 4.925 ( 1.462 0.000 0.768) 1.652 5.110 ( -0.965 0.000 4.177) 4.287 5.170 ( 5.948 0.000 1.523) 6.140 5.227 ( -7.256 0.000 -2.527) 7.683 5.233 ( -5.188 0.000 -5.613) 7.643 5.310 ( -4.113 0.000 7.409) 8.474 5.460 ( -0.133 0.000 -5.252) 5.253 5.538 ( -0.295 0.000 -0.120) 0.318 5.539 ( -0.474 0.000 -0.626) 0.785 5.631 ( -3.042 0.000 0.745) 3.132 5.677 ( 5.545 0.000 -2.756) 6.192 5.798 ( 5.448 0.000 -0.926) 5.527 5.820 ( 1.184 0.000 -1.448) 1.871 6.216 ( -2.350 0.000 4.305) 4.905 6.299 ( 3.557 0.000 -3.726) 5.151 6.591 ( -2.840 0.000 0.482) 2.880 6.599 ( 4.067 0.000 -0.482) 4.095 6.825 ( 0.160 0.000 1.852) 1.858 6.852 ( 0.413 0.000 -0.383) 0.563 7.095 ( 0.042 0.000 2.294) 2.294 7.129 ( -0.309 0.000 -0.844) 0.899 7.160 ( -0.730 0.000 10.152) 10.178 7.371 ( -1.345 0.000 -10.100) 10.189 8.335 ( -4.197 0.000 3.259) 5.314 8.402 ( 3.725 0.000 -3.321) 4.990 8.773 ( -2.510 0.000 7.818) 8.211 8.876 ( 4.163 0.000 -2.182) 4.701 9.092 ( -6.441 0.000 3.066) 7.134 9.189 ( 2.330 0.000 -6.241) 6.662 9.259 ( 6.023 0.000 4.752) 7.672 9.324 ( -4.101 0.000 -0.886) 4.196 9.554 ( 4.657 0.000 -0.511) 4.685 9.559 ( -7.425 0.000 -2.013) 7.693 9.772 ( 0.867 0.000 1.373) 1.623 9.824 ( 0.551 0.000 0.110) 0.562 9.973 ( 0.392 0.000 7.742) 7.752 10.079 ( -4.528 0.000 4.446) 6.346 10.121 ( -1.457 0.000 -5.763) 5.944 10.183 ( 3.678 0.000 -5.143) 6.323 10.280 ( 3.762 0.000 -2.025) 4.272 10.314 ( -2.016 0.000 -4.543) 4.970 10.527 ( -1.481 0.000 1.049) 1.815 10.548 ( 2.049 0.000 -0.951) 2.259 19.412 ( -0.693 0.000 1.443) 1.601 19.446 ( 2.005 0.000 -1.992) 2.826 19.698 ( -0.436 0.000 1.203) 1.280 19.710 ( 0.271 0.000 -0.218) 0.348 19.873 ( -2.024 0.000 2.217) 3.002 19.889 ( 4.832 0.000 1.018) 4.938 20.351 ( -9.067 0.000 3.506) 9.721 20.361 ( 3.095 0.000 2.381) 3.905 20.947 ( -5.072 0.000 0.267) 5.079 21.041 ( 6.332 0.000 -8.468) 10.573 21.252 ( -4.759 0.000 1.566) 5.010 21.277 ( 8.993 0.000 -0.923) 9.040 21.528 ( 1.057 0.000 3.616) 3.767 21.610 ( -1.567 0.000 -4.148) 4.434 21.893 ( 1.622 0.000 2.488) 2.970 21.947 ( -2.739 0.000 -2.680) 3.832 ======================= Grid point 91 (42/65) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 4.827 0.000 14.111) 14.914 1.032 ( 3.281 0.000 -6.222) 7.035 1.135 ( 6.612 0.000 10.240) 12.189 1.158 ( 1.608 0.000 -18.787) 18.856 1.392 ( -7.579 0.000 5.835) 9.565 1.393 ( 0.640 0.000 4.550) 4.595 1.426 ( 2.895 0.000 -6.103) 6.755 1.511 ( -4.692 0.000 -7.378) 8.743 1.640 ( -2.915 0.000 -3.639) 4.662 1.659 ( 0.771 0.000 6.355) 6.401 1.816 ( 0.976 0.000 -2.973) 3.129 1.855 ( 3.829 0.000 1.992) 4.316 1.905 ( -0.159 0.000 -1.673) 1.681 2.000 ( 4.224 0.000 -2.706) 5.017 2.029 ( -0.133 0.000 11.752) 11.753 2.111 ( -2.053 0.000 1.592) 2.598 2.266 ( 5.833 0.000 -11.345) 12.756 2.268 ( 5.084 0.000 3.640) 6.252 2.336 ( -1.191 0.000 3.907) 4.084 2.443 ( 2.170 0.000 -4.938) 5.394 2.542 ( 0.452 0.000 5.546) 5.564 2.552 ( -3.433 0.000 -1.114) 3.610 2.603 ( -3.978 0.000 4.431) 5.955 2.643 ( 1.357 0.000 -4.949) 5.132 2.738 ( 2.554 0.000 -2.430) 3.525 2.757 ( 4.779 0.000 -2.518) 5.402 2.817 ( 1.071 0.000 0.707) 1.283 2.817 ( -5.490 0.000 -0.688) 5.532 2.911 ( -2.696 0.000 -3.852) 4.702 2.948 ( -0.573 0.000 3.907) 3.949 2.954 ( -4.188 0.000 3.685) 5.579 3.022 ( -4.945 0.000 -3.715) 6.185 3.070 ( -0.737 0.000 2.843) 2.937 3.108 ( 0.126 0.000 -3.853) 3.855 3.209 ( -7.907 0.000 -0.017) 7.907 3.347 ( -0.590 0.000 3.734) 3.780 3.509 ( -1.481 0.000 2.882) 3.241 3.537 ( -0.451 0.000 -5.978) 5.995 3.671 ( 0.630 0.000 1.497) 1.624 3.740 ( 1.767 0.000 0.783) 1.933 3.880 ( 1.563 0.000 3.517) 3.849 3.957 ( 3.273 0.000 -5.112) 6.070 4.147 ( 1.203 0.000 -0.735) 1.410 4.257 ( 4.051 0.000 2.681) 4.858 4.689 ( -8.071 0.000 8.681) 11.853 4.710 ( -8.945 0.000 0.859) 8.986 4.747 ( -4.201 0.000 -6.397) 7.653 4.760 ( -9.757 0.000 2.892) 10.177 4.852 ( 2.301 0.000 -3.524) 4.208 4.943 ( 4.142 0.000 -3.981) 5.745 5.155 ( 0.533 0.000 -0.067) 0.537 5.183 ( 1.027 0.000 6.712) 6.791 5.199 ( 3.864 0.000 -2.160) 4.427 5.271 ( -0.693 0.000 3.077) 3.154 5.338 ( 0.083 0.000 8.676) 8.676 5.492 ( 6.085 0.000 -4.226) 7.409 5.553 ( 1.495 0.000 0.804) 1.697 5.577 ( 2.512 0.000 0.548) 2.571 5.626 ( 2.969 0.000 0.629) 3.035 5.718 ( 0.182 0.000 -1.005) 1.021 5.846 ( 3.728 0.000 -2.026) 4.243 5.935 ( 11.506 0.000 -9.199) 14.731 6.194 ( -2.645 0.000 2.968) 3.975 6.318 ( 1.975 0.000 -5.169) 5.533 6.549 ( -1.283 0.000 -0.666) 1.446 6.670 ( 3.520 0.000 -1.283) 3.746 6.830 ( -0.568 0.000 0.256) 0.623 6.843 ( -0.464 0.000 -1.435) 1.509 7.101 ( -1.526 0.000 2.332) 2.787 7.103 ( -2.150 0.000 -1.139) 2.433 7.183 ( -5.243 0.000 9.820) 11.132 7.228 ( -4.043 0.000 -6.056) 7.282 8.347 ( 1.649 0.000 3.132) 3.540 8.513 ( 9.774 0.000 -1.628) 9.909 8.754 ( -3.506 0.000 5.571) 6.583 8.854 ( -3.284 0.000 -7.467) 8.157 9.024 ( -6.072 0.000 6.951) 9.229 9.195 ( -1.993 0.000 -1.981) 2.810 9.279 ( 6.080 0.000 -3.995) 7.275 9.391 ( 3.327 0.000 5.114) 6.101 9.474 ( -0.087 0.000 -1.682) 1.684 9.668 ( 5.251 0.000 1.822) 5.559 9.767 ( -3.519 0.000 1.280) 3.745 9.801 ( -0.146 0.000 -4.012) 4.015 10.018 ( -4.353 0.000 5.197) 6.779 10.057 ( 0.480 0.000 -4.529) 4.554 10.070 ( -0.094 0.000 8.550) 8.551 10.186 ( -4.323 0.000 -4.476) 6.223 10.242 ( 3.681 0.000 -4.231) 5.608 10.295 ( -0.073 0.000 -0.531) 0.536 10.491 ( -2.683 0.000 0.610) 2.751 10.563 ( 0.267 0.000 -1.420) 1.445 19.432 ( 1.414 0.000 1.048) 1.760 19.483 ( 3.481 0.000 -3.407) 4.871 19.701 ( 0.128 0.000 1.269) 1.275 19.714 ( 0.078 0.000 -0.791) 0.795 19.834 ( -2.488 0.000 -1.060) 2.704 19.956 ( 2.940 0.000 -3.494) 4.567 20.290 ( -1.719 0.000 6.998) 7.206 20.537 ( 11.394 0.000 6.449) 13.092 20.812 ( -9.696 0.000 1.774) 9.857 21.061 ( 1.978 0.000 -7.057) 7.329 21.136 ( -6.465 0.000 -1.650) 6.673 21.359 ( 2.562 0.000 -4.164) 4.889 21.553 ( -0.851 0.000 -3.475) 3.578 21.570 ( -0.979 0.000 3.652) 3.781 21.912 ( 1.431 0.000 -1.535) 2.099 21.954 ( 1.802 0.000 3.461) 3.902 ======================= Grid point 92 (43/65) ======================= q-point: ( 0.40 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -8.877 0.000 -3.365) 9.493 1.050 ( 3.009 0.000 -16.849) 17.116 1.126 ( 3.146 0.000 10.302) 10.772 1.255 ( -9.723 0.000 6.196) 11.530 1.267 ( 6.045 0.000 -6.432) 8.827 1.344 ( -0.172 0.000 3.157) 3.161 1.436 ( -5.142 0.000 -1.064) 5.251 1.461 ( 4.581 0.000 -5.727) 7.334 1.637 ( 2.905 0.000 3.927) 4.884 1.713 ( 0.193 0.000 4.546) 4.550 1.796 ( -0.383 0.000 -3.336) 3.358 1.874 ( 2.093 0.000 -6.069) 6.420 1.890 ( -3.451 0.000 6.719) 7.553 2.026 ( -1.708 0.000 -0.474) 1.773 2.123 ( 2.742 0.000 -0.452) 2.779 2.137 ( 4.779 0.000 -1.171) 4.920 2.264 ( -12.229 0.000 7.520) 14.356 2.316 ( 12.174 0.000 -14.442) 18.888 2.392 ( 3.086 0.000 1.869) 3.608 2.439 ( -0.031 0.000 -2.390) 2.390 2.490 ( -2.933 0.000 0.333) 2.952 2.503 ( -9.015 0.000 4.568) 10.107 2.570 ( -0.090 0.000 -2.170) 2.172 2.637 ( 1.840 0.000 -2.969) 3.493 2.699 ( -4.293 0.000 -2.677) 5.059 2.780 ( -2.331 0.000 -1.948) 3.037 2.808 ( 2.013 0.000 10.559) 10.749 2.870 ( 7.977 0.000 -0.841) 8.021 2.886 ( -0.751 0.000 0.874) 1.152 2.914 ( 0.743 0.000 2.313) 2.429 2.949 ( -0.641 0.000 1.549) 1.677 2.975 ( 2.000 0.000 -1.890) 2.752 3.069 ( -3.414 0.000 -1.618) 3.778 3.077 ( -1.220 0.000 3.389) 3.602 3.148 ( 1.597 0.000 1.141) 1.962 3.321 ( -4.517 0.000 0.707) 4.572 3.479 ( 1.380 0.000 -7.876) 7.996 3.482 ( -2.164 0.000 -1.039) 2.400 3.712 ( 0.644 0.000 4.507) 4.553 3.774 ( 1.614 0.000 0.247) 1.633 3.928 ( -0.131 0.000 3.247) 3.250 3.982 ( 2.366 0.000 -2.996) 3.817 4.193 ( 5.300 0.000 -2.039) 5.679 4.271 ( -6.946 0.000 3.335) 7.706 4.525 ( -12.073 0.000 8.791) 14.935 4.553 ( 1.255 0.000 -4.478) 4.651 4.716 ( -1.820 0.000 3.222) 3.700 4.734 ( 1.918 0.000 -1.593) 2.493 4.881 ( 2.984 0.000 -1.881) 3.527 4.960 ( 0.727 0.000 -4.181) 4.244 5.202 ( -1.911 0.000 3.616) 4.090 5.205 ( 3.468 0.000 -0.075) 3.469 5.258 ( -3.654 0.000 5.588) 6.677 5.280 ( 4.812 0.000 -2.189) 5.287 5.378 ( -1.182 0.000 5.956) 6.072 5.550 ( 1.891 0.000 -0.389) 1.930 5.604 ( 2.931 0.000 -6.699) 7.312 5.611 ( 1.542 0.000 -0.087) 1.544 5.687 ( -1.727 0.000 2.157) 2.763 5.691 ( 2.257 0.000 -0.606) 2.337 5.921 ( 1.078 0.000 4.688) 4.810 6.058 ( 9.468 0.000 -9.799) 13.626 6.183 ( -0.560 0.000 2.731) 2.788 6.297 ( 0.696 0.000 -6.135) 6.174 6.546 ( 1.360 0.000 0.413) 1.422 6.683 ( -1.091 0.000 -2.510) 2.737 6.802 ( -1.985 0.000 -1.093) 2.267 6.822 ( -0.287 0.000 -1.677) 1.701 7.044 ( -0.829 0.000 -0.784) 1.141 7.059 ( -4.950 0.000 2.973) 5.774 7.150 ( -4.011 0.000 5.817) 7.066 7.195 ( 2.627 0.000 -2.414) 3.568 8.431 ( 4.304 0.000 4.394) 6.151 8.666 ( -2.198 0.000 -3.022) 3.737 8.735 ( 6.475 0.000 -4.197) 7.717 8.751 ( -2.190 0.000 5.524) 5.942 8.966 ( -5.146 0.000 6.532) 8.316 9.097 ( -3.380 0.000 -5.870) 6.773 9.423 ( 8.457 0.000 -1.612) 8.609 9.436 ( -3.421 0.000 6.383) 7.242 9.487 ( 3.048 0.000 -4.505) 5.439 9.638 ( -6.806 0.000 -4.568) 8.197 9.748 ( 1.153 0.000 1.259) 1.707 9.786 ( 1.460 0.000 -3.557) 3.845 9.977 ( -2.895 0.000 4.988) 5.767 10.026 ( -2.533 0.000 -0.553) 2.593 10.099 ( -3.519 0.000 6.620) 7.498 10.140 ( 3.986 0.000 -2.297) 4.601 10.303 ( 0.271 0.000 1.059) 1.093 10.309 ( 5.922 0.000 -3.859) 7.069 10.454 ( -1.360 0.000 1.150) 1.780 10.533 ( -1.598 0.000 -2.468) 2.940 19.462 ( 0.479 0.000 1.158) 1.253 19.509 ( 2.059 0.000 -3.452) 4.020 19.703 ( -0.034 0.000 -1.034) 1.034 19.711 ( -0.966 0.000 0.979) 1.375 19.797 ( 0.441 0.000 -0.341) 0.558 19.933 ( -1.649 0.000 -5.637) 5.873 20.370 ( 2.322 0.000 9.973) 10.240 20.631 ( -8.659 0.000 -0.774) 8.693 20.833 ( 10.957 0.000 8.125) 13.641 21.016 ( -0.505 0.000 -6.559) 6.578 21.045 ( -1.264 0.000 0.918) 1.563 21.325 ( -1.751 0.000 -7.105) 7.317 21.530 ( 0.936 0.000 -2.337) 2.517 21.536 ( -3.502 0.000 1.120) 3.677 21.971 ( 4.362 0.000 0.326) 4.374 21.995 ( -0.635 0.000 3.076) 3.141 ======================= Grid point 93 (44/65) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -12.235 0.000 9.327) 15.385 0.958 ( -12.296 0.000 4.333) 13.037 1.117 ( 5.200 0.000 -0.565) 5.231 1.319 ( -5.321 0.000 4.542) 6.995 1.323 ( 5.148 0.000 3.885) 6.450 1.327 ( -3.646 0.000 -4.965) 6.160 1.390 ( 10.514 0.000 -6.383) 12.300 1.495 ( 2.959 0.000 -3.941) 4.928 1.667 ( -9.894 0.000 7.716) 12.547 1.716 ( -1.620 0.000 -3.204) 3.591 1.763 ( -1.858 0.000 3.162) 3.668 1.816 ( -3.968 0.000 2.248) 4.561 1.927 ( 1.009 0.000 6.144) 6.226 1.987 ( -0.278 0.000 -1.977) 1.996 2.061 ( -7.452 0.000 2.521) 7.866 2.140 ( 0.426 0.000 1.486) 1.546 2.148 ( -2.885 0.000 -3.347) 4.419 2.380 ( -3.844 0.000 1.586) 4.158 2.408 ( -1.630 0.000 0.842) 1.835 2.431 ( 3.026 0.000 -4.817) 5.688 2.482 ( 1.594 0.000 2.779) 3.204 2.560 ( 8.972 0.000 -3.503) 9.632 2.578 ( 0.834 0.000 0.096) 0.840 2.603 ( 4.562 0.000 -4.774) 6.604 2.691 ( 2.834 0.000 3.075) 4.181 2.709 ( -0.126 0.000 -3.205) 3.207 2.822 ( -4.957 0.000 1.390) 5.148 2.870 ( -1.410 0.000 2.511) 2.880 2.953 ( -0.718 0.000 -0.941) 1.183 2.965 ( 0.462 0.000 -0.062) 0.466 2.985 ( 1.515 0.000 -2.283) 2.741 3.014 ( 1.490 0.000 0.199) 1.503 3.082 ( 2.155 0.000 -4.044) 4.583 3.118 ( 6.123 0.000 2.365) 6.563 3.216 ( -2.318 0.000 -5.339) 5.821 3.220 ( 5.414 0.000 6.036) 8.108 3.431 ( -1.410 0.000 -1.603) 2.135 3.488 ( 3.529 0.000 -3.352) 4.867 3.746 ( -0.428 0.000 3.245) 3.274 3.788 ( 0.187 0.000 -2.603) 2.609 3.907 ( -4.911 0.000 4.326) 6.545 3.982 ( -0.551 0.000 -2.214) 2.281 4.164 ( -3.943 0.000 0.926) 4.051 4.308 ( 4.643 0.000 0.498) 4.670 4.422 ( -2.585 0.000 7.072) 7.529 4.623 ( 6.201 0.000 -0.686) 6.239 4.711 ( -0.643 0.000 1.764) 1.877 4.772 ( 3.642 0.000 -2.624) 4.489 4.914 ( -1.013 0.000 -5.169) 5.268 4.919 ( 1.004 0.000 -0.137) 1.013 5.176 ( -3.147 0.000 2.327) 3.914 5.214 ( -4.912 0.000 4.364) 6.571 5.254 ( 1.780 0.000 -0.513) 1.852 5.329 ( 2.284 0.000 -2.644) 3.494 5.409 ( -1.454 0.000 7.019) 7.168 5.520 ( -2.304 0.000 -5.861) 6.298 5.588 ( 0.733 0.000 2.383) 2.493 5.615 ( -0.187 0.000 -2.671) 2.677 5.692 ( 0.136 0.000 -2.280) 2.284 5.726 ( 2.541 0.000 -1.190) 2.806 5.902 ( -7.165 0.000 5.901) 9.282 6.102 ( 1.876 0.000 -12.181) 12.325 6.201 ( -0.604 0.000 3.198) 3.254 6.258 ( 0.399 0.000 -5.126) 5.141 6.596 ( -3.776 0.000 -4.316) 5.734 6.603 ( 2.066 0.000 3.727) 4.262 6.777 ( -0.629 0.000 2.260) 2.346 6.812 ( 0.358 0.000 -0.637) 0.731 7.006 ( -2.133 0.000 3.027) 3.703 7.078 ( 3.306 0.000 0.458) 3.337 7.126 ( -2.596 0.000 3.715) 4.532 7.256 ( 6.459 0.000 -3.477) 7.336 8.522 ( -5.352 0.000 -4.657) 7.094 8.568 ( 5.660 0.000 5.466) 7.868 8.688 ( -9.341 0.000 2.990) 9.808 8.840 ( 1.767 0.000 -3.892) 4.275 8.980 ( 2.221 0.000 5.571) 5.998 9.065 ( 5.853 0.000 -3.103) 6.625 9.367 ( -7.681 0.000 3.506) 8.443 9.448 ( -4.343 0.000 -0.573) 4.381 9.549 ( 6.194 0.000 1.786) 6.446 9.557 ( 1.801 0.000 -5.100) 5.408 9.753 ( -0.052 0.000 -0.264) 0.270 9.767 ( -1.857 0.000 -0.646) 1.966 10.007 ( 0.485 0.000 3.437) 3.471 10.024 ( 2.760 0.000 -0.432) 2.794 10.075 ( -1.932 0.000 5.202) 5.549 10.211 ( 5.366 0.000 -4.352) 6.909 10.273 ( -3.339 0.000 -2.182) 3.989 10.367 ( 1.974 0.000 -3.857) 4.333 10.475 ( 1.322 0.000 2.979) 3.259 10.490 ( 0.312 0.000 -2.280) 2.302 19.461 ( -1.544 0.000 1.490) 2.146 19.502 ( -0.200 0.000 -3.190) 3.197 19.688 ( -1.074 0.000 0.454) 1.166 19.711 ( 1.313 0.000 0.428) 1.381 19.832 ( -4.094 0.000 -3.826) 5.603 19.839 ( 1.493 0.000 3.617) 3.913 20.474 ( -7.345 0.000 -0.255) 7.349 20.498 ( 1.310 0.000 11.293) 11.368 20.969 ( 1.582 0.000 -6.194) 6.393 20.970 ( 3.069 0.000 -1.885) 3.602 21.161 ( 5.635 0.000 8.983) 10.604 21.183 ( -4.963 0.000 -10.722) 11.815 21.497 ( -1.317 0.000 1.011) 1.660 21.558 ( 3.678 0.000 -1.330) 3.911 21.967 ( -3.890 0.000 1.013) 4.020 22.037 ( 2.061 0.000 -0.815) 2.217 ======================= Grid point 94 (45/65) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -3.356 0.000 21.457) 21.718 0.781 ( -11.970 0.000 14.544) 18.836 1.199 ( -2.585 0.000 -11.122) 11.419 1.267 ( -5.920 0.000 7.694) 9.708 1.288 ( 8.503 0.000 3.035) 9.029 1.398 ( 2.399 0.000 -4.731) 5.304 1.460 ( -5.759 0.000 15.602) 16.631 1.508 ( 0.442 0.000 -1.874) 1.925 1.593 ( 2.913 0.000 6.480) 7.105 1.612 ( -4.815 0.000 -3.439) 5.917 1.766 ( -1.206 0.000 4.305) 4.471 1.784 ( 0.139 0.000 -5.371) 5.373 1.939 ( -3.392 0.000 2.809) 4.405 1.973 ( -0.151 0.000 -3.405) 3.408 2.043 ( 2.064 0.000 -0.547) 2.135 2.072 ( -0.601 0.000 1.910) 2.002 2.171 ( -0.124 0.000 1.808) 1.812 2.319 ( -4.027 0.000 0.845) 4.115 2.380 ( -2.602 0.000 1.756) 3.139 2.448 ( 2.622 0.000 -4.738) 5.415 2.516 ( -1.492 0.000 3.487) 3.793 2.574 ( 2.175 0.000 -1.657) 2.734 2.597 ( 2.709 0.000 -0.267) 2.722 2.720 ( 0.706 0.000 -1.008) 1.231 2.725 ( -2.956 0.000 0.671) 3.031 2.767 ( 3.854 0.000 0.361) 3.871 2.825 ( -3.373 0.000 0.563) 3.420 2.837 ( 7.635 0.000 0.242) 7.639 2.886 ( -4.395 0.000 -7.809) 8.961 2.966 ( 3.566 0.000 1.426) 3.841 3.015 ( 2.025 0.000 -2.330) 3.087 3.030 ( -0.133 0.000 2.359) 2.363 3.090 ( 4.589 0.000 -8.666) 9.806 3.143 ( 0.762 0.000 -3.542) 3.623 3.219 ( 4.007 0.000 -0.943) 4.116 3.387 ( 3.427 0.000 8.035) 8.735 3.419 ( 0.694 0.000 -2.964) 3.045 3.537 ( 3.240 0.000 -1.121) 3.428 3.735 ( -2.105 0.000 -4.319) 4.805 3.748 ( -1.274 0.000 0.686) 1.447 3.850 ( -4.231 0.000 5.059) 6.595 3.939 ( -0.886 0.000 -2.313) 2.477 4.139 ( 0.196 0.000 0.298) 0.356 4.255 ( -7.366 0.000 3.455) 8.136 4.614 ( 9.942 0.000 4.448) 10.892 4.739 ( 3.824 0.000 2.406) 4.518 4.743 ( 5.540 0.000 -0.256) 5.546 4.830 ( 5.089 0.000 -2.106) 5.507 4.876 ( 2.758 0.000 -6.534) 7.093 4.893 ( -3.270 0.000 0.788) 3.364 5.132 ( -2.805 0.000 1.475) 3.169 5.152 ( -4.041 0.000 2.748) 4.887 5.275 ( 0.875 0.000 -0.406) 0.965 5.327 ( -0.431 0.000 -2.027) 2.072 5.394 ( -5.043 0.000 2.910) 5.822 5.483 ( 1.951 0.000 -3.338) 3.867 5.575 ( -1.837 0.000 -1.935) 2.668 5.617 ( 1.660 0.000 -0.604) 1.767 5.659 ( -1.780 0.000 -4.647) 4.976 5.718 ( -4.728 0.000 -0.544) 4.759 5.817 ( -2.701 0.000 3.417) 4.356 5.872 ( -13.528 0.000 -7.688) 15.560 6.213 ( -1.264 0.000 4.631) 4.800 6.261 ( 3.176 0.000 -3.787) 4.943 6.549 ( 1.194 0.000 -0.847) 1.464 6.631 ( -2.018 0.000 2.560) 3.259 6.800 ( 0.507 0.000 2.620) 2.669 6.831 ( 1.355 0.000 0.825) 1.587 7.042 ( 2.255 0.000 4.606) 5.128 7.115 ( -1.414 0.000 4.097) 4.334 7.126 ( 1.290 0.000 -0.231) 1.310 7.368 ( 8.447 0.000 -7.725) 11.447 8.419 ( -1.968 0.000 -3.930) 4.395 8.481 ( -12.377 0.000 1.521) 12.470 8.705 ( 3.347 0.000 6.400) 7.222 8.824 ( 1.745 0.000 -2.450) 3.008 9.105 ( 5.321 0.000 6.279) 8.230 9.169 ( 6.161 0.000 -5.635) 8.350 9.227 ( -8.572 0.000 1.128) 8.646 9.385 ( -3.192 0.000 1.586) 3.564 9.528 ( -0.516 0.000 -1.584) 1.666 9.699 ( -2.302 0.000 0.025) 2.302 9.737 ( 5.177 0.000 3.577) 6.292 9.754 ( 1.251 0.000 -2.607) 2.892 9.971 ( -4.682 0.000 3.720) 5.980 10.093 ( 4.844 0.000 -1.869) 5.192 10.140 ( -3.206 0.000 5.990) 6.794 10.193 ( 4.041 0.000 -5.070) 6.484 10.232 ( 0.237 0.000 -7.017) 7.021 10.343 ( 0.998 0.000 -3.904) 4.030 10.513 ( 2.567 0.000 -1.567) 3.007 10.520 ( 0.574 0.000 2.837) 2.895 19.433 ( -2.496 0.000 1.691) 3.015 19.458 ( -1.564 0.000 -1.864) 2.433 19.689 ( 0.051 0.000 1.479) 1.480 19.725 ( -1.098 0.000 -1.261) 1.672 19.793 ( 2.525 0.000 2.605) 3.628 19.878 ( -0.897 0.000 4.057) 4.155 20.366 ( -3.429 0.000 -0.708) 3.502 20.513 ( -8.442 0.000 5.333) 9.985 20.988 ( 6.378 0.000 -10.337) 12.146 20.992 ( -0.081 0.000 -0.222) 0.236 21.103 ( 5.134 0.000 0.067) 5.134 21.271 ( 0.256 0.000 4.754) 4.761 21.498 ( 0.027 0.000 1.895) 1.896 21.626 ( 3.309 0.000 -1.825) 3.779 21.892 ( -3.303 0.000 0.415) 3.329 22.022 ( -1.882 0.000 -3.081) 3.611 ======================= Grid point 95 (46/65) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 2.024 10.761 14.395) 18.087 0.999 ( 4.450 6.433 18.230) 19.837 1.142 ( -1.894 5.304 -8.256) 9.994 1.280 ( -0.211 1.340 3.116) 3.398 1.338 ( -3.620 2.059 -13.563) 14.188 1.418 ( -0.008 -1.741 -7.026) 7.238 1.533 ( -1.896 6.678 4.839) 8.462 1.589 ( 1.138 3.994 6.812) 7.978 1.629 ( 0.063 2.839 4.247) 5.109 1.727 ( 0.670 0.522 -0.411) 0.943 1.760 ( 4.352 3.429 2.647) 6.141 1.811 ( -2.858 0.879 -1.200) 3.222 1.948 ( 3.853 0.674 1.509) 4.193 1.992 ( -2.374 6.136 2.545) 7.054 2.100 ( -1.112 1.702 3.197) 3.789 2.122 ( 0.223 4.793 3.318) 5.833 2.165 ( 0.835 -0.225 -0.266) 0.904 2.266 ( 0.447 0.946 -3.593) 3.742 2.365 ( -2.421 1.924 1.490) 3.433 2.426 ( 0.443 -0.419 -1.532) 1.649 2.520 ( 1.073 -0.934 0.017) 1.423 2.623 ( -1.758 -0.590 -0.080) 1.856 2.652 ( 1.649 1.109 -4.732) 5.133 2.664 ( 1.156 1.315 -7.688) 7.885 2.713 ( -1.794 2.675 2.457) 4.052 2.775 ( 1.517 2.178 -2.528) 3.665 2.805 ( 0.724 -1.018 0.976) 1.586 2.821 ( -1.083 -1.318 -0.839) 1.901 2.922 ( 2.711 1.414 3.714) 4.810 2.969 ( -1.994 -0.467 -0.211) 2.059 3.043 ( 0.181 -1.162 0.799) 1.422 3.051 ( -2.376 0.553 0.048) 2.440 3.114 ( 1.514 2.044 -2.907) 3.862 3.130 ( -0.660 0.047 -4.183) 4.235 3.309 ( 2.146 1.397 2.579) 3.635 3.367 ( -3.984 1.297 -3.129) 5.229 3.489 ( 1.090 1.118 3.773) 4.084 3.555 ( 0.693 0.214 -2.243) 2.357 3.725 ( 2.925 3.464 -0.288) 4.543 3.735 ( -3.777 2.588 -0.670) 4.627 3.884 ( -1.203 4.454 4.142) 6.201 3.983 ( 2.252 4.066 -4.976) 6.808 4.156 ( 1.587 -0.063 2.084) 2.620 4.180 ( -0.994 0.625 -0.217) 1.194 4.609 ( -0.293 -8.415 5.382) 9.993 4.649 ( -2.718 -8.012 0.726) 8.491 4.804 ( 0.374 -2.988 -1.619) 3.419 4.854 ( 1.400 -3.350 -4.183) 5.539 4.868 ( -3.355 -2.270 3.159) 5.137 4.914 ( 3.588 -1.424 -0.912) 3.967 5.144 ( -1.162 0.935 0.690) 1.643 5.169 ( -0.830 -0.547 -1.793) 2.050 5.233 ( 5.349 3.148 4.412) 7.615 5.273 ( -5.897 -2.009 2.389) 6.672 5.307 ( -1.491 0.250 -2.382) 2.821 5.383 ( -1.021 -5.400 -4.861) 7.337 5.481 ( 1.596 -2.830 0.959) 3.388 5.516 ( -2.306 -2.188 -2.091) 3.805 5.636 ( 0.279 -1.614 0.531) 1.722 5.657 ( -0.058 -0.973 -1.042) 1.427 5.820 ( -2.311 3.646 3.428) 5.513 5.908 ( 6.598 4.607 -4.750) 9.344 6.191 ( -2.475 -2.442 4.366) 5.581 6.276 ( 3.790 -2.784 -3.871) 6.091 6.556 ( 0.870 -1.369 2.237) 2.763 6.596 ( -0.518 0.183 -1.640) 1.730 6.833 ( 0.518 -0.237 3.253) 3.302 6.882 ( 0.164 1.033 -1.523) 1.848 7.085 ( -1.388 -4.352 5.694) 7.300 7.121 ( -0.489 1.733 1.396) 2.279 7.154 ( 1.076 0.484 0.962) 1.522 7.283 ( -1.545 -8.281 -9.581) 12.757 8.333 ( -2.747 0.030 3.207) 4.223 8.399 ( 3.486 -0.543 -3.153) 4.732 8.711 ( -0.233 -5.681 7.902) 9.735 8.848 ( 0.747 -4.316 -5.041) 6.678 9.048 ( -3.548 -3.718 2.187) 5.585 9.093 ( 1.513 -6.491 -2.234) 7.029 9.193 ( 2.903 -6.603 4.622) 8.567 9.277 ( -2.266 -4.707 -2.709) 5.885 9.527 ( 3.966 -0.808 1.727) 4.400 9.587 ( -6.186 2.131 -3.935) 7.635 9.759 ( -1.188 -0.524 2.520) 2.835 9.847 ( 2.936 1.994 -3.584) 5.044 10.057 ( 4.716 6.959 6.672) 10.732 10.107 ( -4.524 1.926 5.185) 7.146 10.185 ( -4.898 5.213 -5.114) 8.793 10.225 ( 4.538 4.290 -4.358) 7.615 10.330 ( -0.838 6.043 2.196) 6.484 10.397 ( 0.497 5.077 -4.064) 6.522 10.540 ( 2.867 0.019 0.799) 2.976 10.568 ( -2.055 3.474 -1.915) 4.468 19.450 ( -3.014 3.350 0.633) 4.550 19.476 ( 4.008 3.274 -1.900) 5.513 19.721 ( -1.276 2.449 0.713) 2.852 19.725 ( 0.880 1.821 0.078) 2.024 19.908 ( 2.361 2.275 2.408) 4.068 19.917 ( 0.330 3.298 1.930) 3.836 20.270 ( -0.563 -4.545 8.432) 9.596 20.423 ( -4.286 2.275 -6.088) 7.785 20.836 ( -6.579 -9.757 0.913) 11.803 20.944 ( 5.825 -9.166 -8.551) 13.823 21.258 ( -3.466 0.433 2.129) 4.091 21.295 ( 7.385 1.173 -1.657) 7.659 21.540 ( 0.839 1.073 3.475) 3.732 21.614 ( -1.321 0.480 -3.608) 3.872 21.883 ( 2.598 -0.565 4.011) 4.812 21.950 ( -2.611 -0.145 -2.181) 3.405 ======================= Grid point 96 (47/65) ======================= q-point: ( 0.20 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 3.439 5.511 -2.055) 6.813 1.084 ( 3.074 8.135 2.672) 9.097 1.156 ( 3.235 2.779 -6.564) 7.828 1.236 ( 1.138 7.158 4.772) 8.678 1.329 ( -1.885 -1.677 3.685) 4.466 1.386 ( 3.183 -1.718 -4.273) 5.598 1.505 ( -2.079 5.362 3.767) 6.875 1.574 ( -3.257 3.495 -3.034) 5.659 1.665 ( -1.314 1.384 3.447) 3.940 1.703 ( -1.838 4.711 -3.018) 5.889 1.765 ( -0.110 -3.257 -0.553) 3.305 1.868 ( 0.857 0.558 -3.590) 3.733 1.919 ( -1.872 2.561 -1.555) 3.533 2.002 ( 1.469 0.345 5.269) 5.480 2.114 ( -0.006 2.017 6.711) 7.007 2.142 ( 3.017 6.265 -1.496) 7.113 2.269 ( 4.844 0.258 2.463) 5.440 2.278 ( 4.158 1.703 -5.983) 7.482 2.348 ( -0.946 2.083 2.851) 3.656 2.431 ( 0.559 -0.592 -0.840) 1.170 2.539 ( 0.577 0.377 1.359) 1.524 2.593 ( -1.634 2.516 0.542) 3.048 2.595 ( 2.198 -0.425 -3.904) 4.500 2.680 ( -3.380 3.231 1.402) 4.882 2.727 ( 2.363 -0.209 -1.762) 2.955 2.772 ( 0.642 -0.145 -2.452) 2.539 2.821 ( -1.479 0.169 -0.055) 1.489 2.838 ( 3.498 2.133 0.942) 4.205 2.906 ( -3.069 -0.518 -2.581) 4.043 2.978 ( -3.807 2.221 1.639) 4.702 2.986 ( 1.073 1.975 2.925) 3.689 3.045 ( -4.126 3.380 -3.071) 6.155 3.054 ( -0.823 -1.094 2.839) 3.152 3.104 ( -0.003 0.013 -2.945) 2.945 3.217 ( -7.385 1.159 -0.085) 7.476 3.372 ( -0.147 2.805 3.189) 4.250 3.490 ( -1.688 -0.011 0.033) 1.689 3.548 ( -0.197 0.494 -2.937) 2.985 3.669 ( -1.393 1.489 0.338) 2.067 3.789 ( 1.845 3.857 0.825) 4.355 3.924 ( 1.714 4.288 3.596) 5.853 3.990 ( 3.134 3.515 -4.433) 6.467 4.147 ( 1.013 -0.032 -1.202) 1.573 4.256 ( 3.911 -0.134 1.248) 4.107 4.593 ( -5.460 -9.234 1.595) 10.846 4.622 ( -4.933 -5.860 6.806) 10.246 4.701 ( -9.783 -1.517 2.562) 10.226 4.781 ( -1.174 -3.165 -5.681) 6.608 4.827 ( 0.470 0.334 -1.580) 1.682 4.986 ( 3.507 1.193 -3.329) 4.980 5.140 ( -1.839 -1.742 4.227) 4.928 5.154 ( -0.742 -2.204 2.212) 3.209 5.212 ( 2.646 1.063 -1.782) 3.363 5.260 ( -1.677 -1.601 1.144) 2.586 5.341 ( 0.891 0.461 3.008) 3.171 5.429 ( 5.421 -6.959 -2.674) 9.217 5.526 ( 3.865 -1.358 -1.102) 4.242 5.567 ( 1.433 -0.679 2.826) 3.241 5.611 ( 2.581 -1.699 -0.171) 3.095 5.701 ( 1.700 -2.199 1.528) 3.172 5.810 ( 0.262 0.414 0.178) 0.522 5.995 ( 7.161 2.672 -7.653) 10.816 6.171 ( -2.450 -2.206 3.197) 4.592 6.300 ( 2.228 -2.675 -5.316) 6.354 6.571 ( 0.331 2.221 -1.340) 2.615 6.605 ( 1.443 -3.881 0.782) 4.214 6.829 ( -1.855 -0.886 -0.466) 2.108 6.876 ( -0.089 1.329 -0.554) 1.442 7.043 ( -4.707 -4.477 2.825) 7.084 7.127 ( -2.202 0.428 0.387) 2.276 7.175 ( -1.554 -2.086 2.722) 3.765 7.199 ( 0.897 -0.689 -2.406) 2.659 8.315 ( 0.156 -2.813 2.175) 3.559 8.513 ( 8.788 -0.371 -2.277) 9.086 8.713 ( -4.019 -4.867 3.411) 7.175 8.796 ( -2.209 -5.514 -3.057) 6.681 8.965 ( -5.055 -5.257 2.334) 7.657 9.158 ( -1.849 -3.437 -2.397) 4.580 9.212 ( 7.319 -4.174 -0.617) 8.448 9.333 ( 3.534 -6.114 2.791) 7.593 9.497 ( -0.074 1.695 -2.676) 3.169 9.655 ( 5.823 -0.715 4.850) 7.612 9.720 ( -5.272 -1.656 1.568) 5.744 9.830 ( 0.194 2.414 -5.112) 5.657 10.035 ( -3.939 2.290 -2.629) 5.260 10.047 ( -6.068 1.488 6.499) 9.015 10.225 ( 0.355 6.190 -2.726) 6.773 10.241 ( 3.544 8.174 1.204) 8.990 10.304 ( -0.085 5.805 -0.277) 5.812 10.400 ( 1.100 7.559 -1.648) 7.815 10.494 ( -2.880 0.800 -1.075) 3.176 10.585 ( 0.792 2.618 0.261) 2.748 19.424 ( 0.018 0.162 0.429) 0.459 19.522 ( 1.857 3.268 -2.250) 4.381 19.713 ( 0.413 1.637 0.953) 1.938 19.753 ( 1.322 3.484 -0.111) 3.728 19.878 ( -2.526 3.738 -1.727) 4.831 19.979 ( 2.504 2.282 -2.819) 4.407 20.284 ( -1.666 -0.755 5.202) 5.514 20.495 ( 10.178 -4.591 3.708) 11.765 20.702 ( -9.284 -9.269 5.650) 14.284 20.965 ( 1.900 -7.970 -4.477) 9.336 21.178 ( -4.287 2.603 -2.346) 5.537 21.361 ( 2.455 -0.045 -4.227) 4.888 21.561 ( -0.831 0.979 -2.379) 2.704 21.578 ( -0.866 0.643 2.889) 3.083 21.896 ( -0.244 -1.029 -2.906) 3.092 21.966 ( 2.523 0.494 3.171) 4.082 ======================= Grid point 97 (48/65) ======================= q-point: ( 0.40 0.12 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -5.467 4.317 -2.868) 7.533 1.067 ( 1.828 1.415 -10.617) 10.866 1.230 ( 0.332 6.229 2.100) 6.582 1.305 ( 4.711 5.569 -1.617) 7.471 1.332 ( -2.720 7.329 2.940) 8.352 1.362 ( -0.859 2.273 5.888) 6.370 1.483 ( 0.087 1.600 -4.410) 4.692 1.519 ( -3.216 7.353 -2.523) 8.413 1.648 ( 1.560 1.321 3.310) 3.891 1.700 ( -0.787 -2.013 5.107) 5.545 1.760 ( 0.542 -1.665 -3.367) 3.795 1.829 ( 0.836 -3.569 -5.152) 6.323 1.899 ( -1.749 0.961 3.725) 4.226 2.007 ( -1.300 -1.261 -0.655) 1.926 2.184 ( 3.132 5.294 -0.927) 6.221 2.224 ( 2.283 5.496 1.912) 6.251 2.287 ( -5.650 3.438 4.137) 7.801 2.351 ( 5.092 0.623 -4.140) 6.592 2.373 ( 5.300 0.908 -1.331) 5.539 2.428 ( -0.270 -0.419 -0.179) 0.530 2.528 ( -7.231 2.650 2.038) 7.967 2.545 ( -2.401 3.746 -1.595) 4.727 2.633 ( 1.270 2.985 2.316) 3.986 2.649 ( -0.497 -2.750 -0.516) 2.842 2.656 ( 0.412 -0.025 -2.378) 2.414 2.787 ( -4.078 -0.053 -3.483) 5.364 2.803 ( 0.777 -0.434 1.824) 2.030 2.865 ( 2.344 5.201 -1.275) 5.846 2.925 ( 2.920 2.166 2.682) 4.518 2.942 ( 0.484 3.547 0.739) 3.655 2.994 ( -0.532 0.658 3.233) 3.342 3.011 ( 1.773 2.466 -1.202) 3.266 3.051 ( -0.558 -1.080 0.566) 1.341 3.096 ( -0.930 2.177 0.730) 2.478 3.144 ( 0.094 1.055 1.784) 2.074 3.351 ( -4.391 3.778 0.566) 5.820 3.462 ( 1.434 -0.436 -4.052) 4.321 3.493 ( -2.218 -0.001 -2.920) 3.667 3.690 ( 1.252 -0.104 3.229) 3.465 3.795 ( -0.425 2.389 -1.122) 2.673 3.980 ( 0.333 4.474 3.191) 5.506 4.023 ( 2.708 3.860 -2.423) 5.301 4.191 ( 4.978 -0.248 -1.762) 5.286 4.266 ( -6.201 -0.766 2.318) 6.664 4.475 ( -6.311 -3.873 5.582) 9.273 4.536 ( -2.612 -2.304 -0.779) 3.569 4.653 ( -1.205 -3.871 4.392) 5.977 4.733 ( 0.504 -2.354 -4.224) 4.862 4.857 ( 2.665 -1.184 -0.400) 2.944 4.982 ( 0.411 0.616 -5.385) 5.435 5.167 ( -0.834 -2.715 3.672) 4.642 5.192 ( 0.910 -2.690 6.041) 6.675 5.231 ( -0.486 -1.205 0.184) 1.313 5.280 ( 3.850 -0.674 -1.833) 4.317 5.347 ( -0.768 -1.763 1.444) 2.405 5.459 ( 1.265 -8.720 -5.774) 10.534 5.547 ( 0.204 -2.409 0.429) 2.455 5.626 ( -0.809 -2.661 -2.310) 3.615 5.664 ( 5.313 -0.283 2.517) 5.886 5.734 ( -0.962 2.539 2.260) 3.532 5.866 ( 2.414 -3.514 4.826) 6.440 6.045 ( 4.698 -1.244 -8.061) 9.413 6.163 ( -0.983 -2.294 3.096) 3.976 6.278 ( 0.325 -2.939 -5.844) 6.549 6.575 ( 1.311 2.525 -1.295) 3.126 6.611 ( -1.719 -4.427 0.378) 4.764 6.793 ( -1.024 -0.789 0.329) 1.334 6.859 ( -0.417 2.154 -2.110) 3.044 7.007 ( -0.427 -2.410 1.269) 2.757 7.051 ( -4.487 -1.758 0.340) 4.831 7.176 ( -1.577 1.378 3.605) 4.170 7.225 ( 2.758 1.986 -1.825) 3.858 8.380 ( 3.925 -4.740 3.915) 7.294 8.607 ( -4.203 -5.935 -4.333) 8.466 8.674 ( 6.521 -5.399 -0.323) 8.472 8.744 ( -4.118 -3.459 3.712) 6.535 8.911 ( -1.463 -3.192 2.464) 4.290 9.077 ( -2.866 -0.451 -6.667) 7.271 9.340 ( 3.303 -4.620 2.570) 6.234 9.388 ( 0.980 -4.862 1.754) 5.261 9.522 ( 4.694 1.446 -3.774) 6.194 9.608 ( -6.000 -1.288 -0.340) 6.146 9.765 ( 0.369 0.921 3.831) 3.957 9.815 ( 1.946 2.951 -3.131) 4.722 9.975 ( -1.957 -0.936 5.358) 5.780 10.034 ( 0.803 0.870 1.039) 1.576 10.131 ( -3.417 4.138 -3.189) 6.242 10.218 ( -3.645 4.592 -3.272) 6.714 10.379 ( 2.464 6.268 1.621) 6.927 10.414 ( 2.878 8.021 -1.370) 8.631 10.490 ( 1.658 5.001 1.448) 5.464 10.569 ( -1.997 3.895 -1.087) 4.510 19.448 ( 1.774 -1.067 0.312) 2.093 19.509 ( -1.063 0.286 -2.003) 2.285 19.744 ( 0.786 3.155 1.849) 3.740 19.765 ( 0.377 4.692 -0.702) 4.759 19.820 ( -0.914 2.657 -1.544) 3.206 19.945 ( -2.164 1.200 -5.762) 6.271 20.342 ( 0.063 -3.031 8.860) 9.364 20.530 ( -3.132 -9.395 -3.269) 10.428 20.788 ( 6.963 -3.317 10.085) 12.696 20.996 ( 3.757 -2.035 4.014) 5.862 21.077 ( -2.886 2.672 -6.066) 7.229 21.331 ( -1.400 0.318 -7.007) 7.153 21.538 ( 0.195 0.688 -1.712) 1.855 21.549 ( -3.045 1.341 0.804) 3.423 21.916 ( 2.778 -3.736 0.904) 4.742 22.003 ( -0.315 -0.788 0.226) 0.878 ======================= Grid point 98 (49/65) ======================= q-point: (-0.40 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -10.654 8.740 6.863) 15.395 0.988 ( -10.566 3.390 4.294) 11.898 1.202 ( 3.485 6.859 -3.203) 8.334 1.341 ( -3.168 1.814 8.128) 8.910 1.380 ( 5.599 4.645 -3.778) 8.197 1.429 ( -2.059 8.426 -4.449) 9.749 1.454 ( 5.153 6.688 -1.921) 8.659 1.487 ( 4.056 0.166 -0.959) 4.172 1.689 ( -2.003 0.412 1.047) 2.297 1.724 ( -0.932 -1.338 3.402) 3.772 1.733 ( -0.732 1.168 -0.942) 1.670 1.806 ( -0.238 -2.013 -3.187) 3.777 1.911 ( -0.691 -1.332 6.295) 6.471 1.988 ( -1.149 0.724 -0.739) 1.546 2.122 ( -10.119 5.913 5.907) 13.124 2.193 ( -4.413 5.962 -1.535) 7.575 2.236 ( 1.322 6.000 0.645) 6.178 2.371 ( -6.024 -0.797 0.859) 6.137 2.414 ( -0.316 0.743 -0.381) 0.893 2.422 ( 3.271 -0.753 -2.879) 4.423 2.477 ( -0.143 1.205 4.919) 5.066 2.591 ( 8.059 3.309 -3.969) 9.573 2.622 ( -0.346 -0.174 0.631) 0.740 2.661 ( 1.876 0.843 -1.662) 2.644 2.696 ( -1.523 0.540 -2.745) 3.185 2.718 ( 3.899 2.481 2.306) 5.165 2.794 ( -2.254 0.768 0.640) 2.466 2.886 ( 2.215 1.399 -2.110) 3.364 2.964 ( -1.020 0.379 0.913) 1.420 2.970 ( -0.583 0.592 -2.064) 2.225 3.004 ( 0.932 3.755 -0.325) 3.882 3.014 ( 0.072 0.061 0.401) 0.412 3.099 ( 1.078 0.468 -1.162) 1.653 3.115 ( 3.898 -1.191 -1.323) 4.285 3.221 ( 1.476 2.425 3.830) 4.768 3.266 ( 2.336 5.016 -1.730) 5.798 3.447 ( -0.265 1.213 -2.037) 2.386 3.488 ( 3.399 0.372 -2.223) 4.079 3.731 ( -0.566 0.143 2.853) 2.912 3.776 ( 0.665 -0.052 -2.674) 2.756 3.960 ( -4.878 4.840 3.730) 7.819 4.034 ( -0.181 4.452 -2.101) 4.926 4.152 ( -4.677 -1.421 1.871) 5.234 4.290 ( 2.492 -1.698 1.051) 3.193 4.429 ( 0.246 0.747 4.672) 4.738 4.585 ( 6.408 -3.713 -0.992) 7.472 4.662 ( -1.053 -4.684 2.813) 5.565 4.732 ( 2.211 -3.319 -3.096) 5.048 4.889 ( -0.271 -1.400 0.498) 1.511 4.939 ( 0.314 -0.008 -5.495) 5.504 5.168 ( -2.442 -1.103 4.502) 5.239 5.204 ( -3.119 -0.640 4.237) 5.300 5.230 ( 0.298 -2.559 -1.521) 2.992 5.319 ( 1.734 -0.838 -2.969) 3.539 5.367 ( 0.539 -2.933 1.692) 3.428 5.418 ( 0.509 -8.178 -4.874) 9.533 5.558 ( -2.465 -4.935 -0.092) 5.517 5.582 ( 0.225 -2.335 1.147) 2.611 5.689 ( -2.848 0.645 -0.510) 2.964 5.775 ( 4.106 2.694 -0.987) 5.009 5.898 ( -3.722 -0.939 6.143) 7.244 6.022 ( -1.404 -5.170 -9.500) 10.907 6.175 ( -0.887 -2.905 3.996) 5.019 6.239 ( 0.401 -2.755 -4.431) 5.233 6.559 ( -2.739 -1.705 0.875) 3.343 6.607 ( 1.716 0.680 -0.147) 1.852 6.779 ( -1.958 -0.166 2.044) 2.835 6.858 ( 2.395 3.012 -2.358) 4.513 6.998 ( -0.972 -0.649 1.564) 1.953 7.050 ( 3.373 -2.125 0.573) 4.028 7.168 ( -1.941 2.562 3.018) 4.409 7.269 ( 4.599 -0.076 -4.338) 6.322 8.468 ( -5.575 -6.330 -4.483) 9.552 8.502 ( 4.519 -6.096 5.281) 9.245 8.623 ( -9.169 -4.755 3.844) 11.020 8.825 ( 6.739 -4.993 -2.612) 8.785 8.958 ( 1.156 0.599 2.522) 2.838 8.982 ( 0.861 -3.687 -2.842) 4.734 9.321 ( -6.085 -3.851 3.229) 7.892 9.416 ( -1.072 -3.921 1.150) 4.224 9.518 ( -1.313 -0.697 -3.936) 4.207 9.610 ( 6.457 2.380 -0.457) 6.896 9.751 ( -2.104 1.156 2.234) 3.279 9.833 ( 1.443 4.111 -2.985) 5.281 9.997 ( -3.202 0.091 3.171) 4.507 10.065 ( 2.807 1.541 -0.011) 3.202 10.117 ( 1.145 0.647 2.192) 2.556 10.142 ( 0.819 2.143 -1.691) 2.850 10.403 ( -0.252 3.348 -0.173) 3.362 10.447 ( 1.891 8.670 -4.209) 9.821 10.519 ( -1.430 4.350 -1.341) 4.771 10.543 ( 2.257 6.908 1.408) 7.402 19.454 ( -1.955 -0.507 -0.029) 2.020 19.495 ( 1.637 -0.430 -0.910) 1.921 19.742 ( -1.318 4.992 0.924) 5.245 19.769 ( 0.791 4.923 -0.159) 4.989 19.839 ( -4.002 0.698 -3.568) 5.407 19.848 ( 1.568 0.888 3.472) 3.912 20.340 ( -6.636 -8.437 7.866) 13.308 20.538 ( 5.278 -1.696 -2.679) 6.157 20.927 ( 3.231 -1.140 3.625) 4.988 20.980 ( -0.614 -0.325 -7.548) 7.580 21.164 ( 4.879 -0.003 9.036) 10.269 21.188 ( -5.378 0.407 -10.623) 11.914 21.506 ( -1.413 0.874 1.235) 2.070 21.566 ( 3.428 0.822 -0.934) 3.647 21.937 ( -3.940 -2.888 0.204) 4.889 21.994 ( 1.572 -3.896 0.169) 4.204 ======================= Grid point 99 (50/65) ======================= q-point: (-0.20 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -2.953 7.516 16.899) 18.729 0.850 ( -7.930 6.693 12.588) 16.314 1.221 ( -1.427 1.259 -0.482) 1.963 1.316 ( -2.544 7.081 -5.521) 9.333 1.427 ( 4.807 8.025 4.835) 10.530 1.457 ( 1.041 0.806 -5.370) 5.529 1.471 ( 3.099 2.984 -0.909) 4.397 1.569 ( -8.095 5.699 1.934) 10.087 1.624 ( 4.547 4.358 3.489) 7.200 1.670 ( -5.085 4.382 5.244) 8.518 1.757 ( 0.199 0.502 -1.850) 1.927 1.802 ( 3.453 1.192 0.062) 3.654 1.917 ( -1.352 -3.144 -1.721) 3.831 1.989 ( -2.253 4.271 7.265) 8.724 2.046 ( 0.564 -1.122 0.429) 1.327 2.124 ( -1.395 6.601 -0.645) 6.778 2.221 ( -3.279 3.797 1.324) 5.189 2.305 ( -1.999 -0.360 -0.582) 2.112 2.397 ( -1.587 1.026 0.855) 2.074 2.445 ( 0.506 0.627 -2.743) 2.859 2.495 ( -0.766 -1.678 3.475) 3.934 2.613 ( 0.916 2.435 -2.122) 3.357 2.648 ( 1.808 1.628 1.925) 3.103 2.691 ( 0.575 -3.055 -2.696) 4.115 2.741 ( 1.671 -0.090 -0.535) 1.756 2.752 ( 1.015 0.820 -1.781) 2.208 2.825 ( 4.183 0.853 3.719) 5.661 2.847 ( -3.545 1.516 -0.150) 3.858 2.885 ( -3.909 1.494 -5.174) 6.655 2.988 ( -0.667 1.470 0.253) 1.634 3.023 ( 2.790 -0.179 -1.537) 3.190 3.035 ( 2.843 1.988 0.919) 3.589 3.098 ( 1.497 -0.344 -3.619) 3.932 3.154 ( 2.315 1.060 -5.019) 5.628 3.227 ( 3.720 1.652 -1.036) 4.200 3.398 ( 3.782 1.699 5.550) 6.928 3.440 ( 0.358 1.982 -3.204) 3.784 3.538 ( 2.604 0.471 -0.515) 2.696 3.709 ( -0.072 1.112 -3.103) 3.297 3.779 ( -1.098 1.211 1.788) 2.423 3.910 ( -2.775 5.692 2.893) 6.962 3.986 ( -1.673 4.173 -2.197) 5.004 4.121 ( -0.550 -1.614 1.410) 2.212 4.251 ( -5.292 -0.455 2.136) 5.725 4.554 ( 3.891 -5.067 3.772) 7.419 4.674 ( -0.023 -5.374 1.897) 5.699 4.726 ( 9.025 -2.521 -1.169) 9.443 4.770 ( 5.121 -3.552 -1.763) 6.477 4.864 ( 0.259 -1.482 -3.522) 3.830 4.913 ( -1.619 0.659 1.246) 2.147 5.157 ( -1.733 0.709 3.594) 4.053 5.173 ( -1.055 1.902 -0.092) 2.177 5.213 ( -0.974 -4.075 -1.544) 4.465 5.306 ( 0.643 -4.667 -2.969) 5.568 5.365 ( -2.288 -1.859 0.116) 2.950 5.415 ( 0.864 -5.299 -1.925) 5.703 5.500 ( -3.405 -3.289 1.002) 4.839 5.597 ( 0.448 -2.103 0.379) 2.183 5.630 ( -2.249 -2.827 -2.051) 4.154 5.807 ( -10.161 -3.835 -7.600) 13.255 5.828 ( 1.374 4.748 -0.627) 4.982 5.865 ( -3.892 4.185 4.004) 6.978 6.190 ( -1.346 -2.350 4.907) 5.605 6.239 ( 2.768 -2.666 -3.450) 5.164 6.536 ( -0.691 -0.190 1.798) 1.935 6.619 ( -0.540 -0.275 -0.424) 0.739 6.787 ( 0.904 -1.323 3.090) 3.481 6.881 ( 0.924 2.496 -0.560) 2.719 7.030 ( 2.170 -0.986 2.514) 3.464 7.109 ( 1.260 -0.567 1.688) 2.181 7.153 ( -1.386 1.920 1.272) 2.687 7.323 ( 5.440 -5.260 -9.044) 11.792 8.353 ( -3.352 -5.584 -1.019) 6.592 8.472 ( -7.464 -0.356 1.167) 7.563 8.625 ( 2.854 -6.362 6.305) 9.400 8.849 ( 1.327 0.373 -3.554) 3.812 9.019 ( 4.774 -10.884 -1.681) 12.003 9.065 ( 3.616 -3.044 4.687) 6.656 9.207 ( -7.059 -2.716 0.720) 7.598 9.364 ( -4.500 -3.728 0.630) 5.877 9.486 ( 0.704 -1.396 -2.370) 2.840 9.736 ( 3.974 2.111 -0.890) 4.587 9.752 ( -2.854 0.516 -1.890) 3.462 9.774 ( -0.017 3.024 -0.013) 3.024 9.962 ( -0.226 1.456 3.819) 4.093 10.131 ( 0.004 -0.036 2.216) 2.216 10.146 ( 5.146 2.336 -2.723) 6.273 10.223 ( 3.239 6.513 3.925) 8.265 10.355 ( -2.950 4.674 -3.388) 6.483 10.433 ( 0.358 7.479 -4.186) 8.578 10.501 ( 0.781 0.271 -1.482) 1.697 10.584 ( 0.840 5.969 0.567) 6.054 19.434 ( 0.759 0.856 -0.524) 1.258 19.500 ( -1.381 3.087 -0.103) 3.383 19.726 ( -1.269 3.033 0.359) 3.307 19.747 ( -1.705 2.366 -0.406) 2.944 19.823 ( 2.365 2.948 2.895) 4.761 19.900 ( 0.063 1.946 4.601) 4.996 20.274 ( -4.960 -6.697 4.902) 9.669 20.565 ( -2.188 1.979 -4.485) 5.368 20.911 ( 2.181 -6.539 -8.787) 11.168 20.948 ( -3.293 -4.076 -4.764) 7.082 21.130 ( 7.166 1.989 1.340) 7.557 21.268 ( 0.026 -0.130 5.253) 5.254 21.508 ( 0.098 1.053 2.132) 2.380 21.630 ( 2.796 0.489 -1.410) 3.169 21.856 ( -2.780 -2.875 0.641) 4.050 22.001 ( -1.450 -2.035 0.009) 2.499 ======================= Grid point 100 (51/65) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 4.641 1.221 12.342) 13.242 1.158 ( 3.527 11.420 9.414) 15.215 1.223 ( -1.716 1.752 -0.526) 2.508 1.298 ( -5.010 -4.446 -8.029) 10.456 1.335 ( -1.525 1.461 -2.967) 3.642 1.410 ( -1.908 2.589 -7.215) 7.900 1.640 ( -1.507 2.614 0.586) 3.074 1.654 ( 1.861 2.254 -0.409) 2.952 1.720 ( 0.990 3.466 1.578) 3.935 1.738 ( -1.627 0.975 0.051) 1.898 1.830 ( 0.685 3.968 1.122) 4.180 1.843 ( -0.135 4.764 -0.507) 4.793 1.973 ( 3.054 1.885 6.815) 7.702 2.071 ( -0.338 0.627 1.664) 1.810 2.137 ( -5.108 2.502 -2.214) 6.104 2.165 ( 1.849 0.450 -1.929) 2.709 2.258 ( -0.213 5.205 1.918) 5.552 2.316 ( 1.941 4.171 -1.756) 4.924 2.411 ( -0.258 -0.442 2.244) 2.302 2.428 ( -2.340 2.974 2.215) 4.385 2.495 ( 0.962 -1.474 -0.049) 1.761 2.559 ( 3.164 -5.712 -2.784) 7.099 2.626 ( 0.791 -2.769 1.594) 3.291 2.703 ( -0.268 -1.739 -5.604) 5.874 2.765 ( 1.611 2.583 1.716) 3.495 2.790 ( -1.275 2.775 -0.392) 3.079 2.828 ( -2.327 3.193 1.216) 4.134 2.851 ( -0.862 3.376 -0.590) 3.534 2.924 ( 1.323 -1.273 2.526) 3.122 2.976 ( -0.123 -0.216 -2.458) 2.470 3.008 ( -0.720 -2.008 -0.645) 2.229 3.017 ( 0.595 -3.052 -1.553) 3.476 3.162 ( -2.142 4.122 1.313) 4.827 3.216 ( 1.577 7.398 -3.259) 8.236 3.353 ( 1.356 2.670 2.650) 3.999 3.405 ( -2.929 2.927 -2.239) 4.707 3.560 ( 1.711 6.683 3.147) 7.583 3.620 ( 0.110 6.063 -2.290) 6.482 3.806 ( -2.967 5.719 1.085) 6.533 3.832 ( 3.106 7.858 -1.447) 8.573 3.986 ( -1.189 3.896 3.254) 5.214 4.070 ( 0.087 2.582 -4.044) 4.798 4.179 ( 4.586 4.084 2.050) 6.474 4.215 ( -1.440 5.111 -1.566) 5.535 4.463 ( -0.614 -5.270 4.855) 7.192 4.525 ( -3.332 -3.313 -1.000) 4.804 4.730 ( -0.267 -5.010 1.150) 5.147 4.769 ( 0.778 -4.631 -2.972) 5.557 4.815 ( -3.901 -3.869 0.475) 5.515 4.855 ( 5.135 -4.411 -2.067) 7.078 5.122 ( -1.440 -2.467 2.446) 3.760 5.153 ( -0.620 -2.747 -0.852) 2.942 5.189 ( 3.555 -5.840 1.466) 6.993 5.236 ( -3.811 -3.566 -2.229) 5.676 5.280 ( 1.938 0.843 4.209) 4.710 5.362 ( -0.052 0.777 -3.426) 3.513 5.449 ( 1.941 -0.576 1.715) 2.653 5.476 ( -2.747 -2.220 -1.299) 3.763 5.575 ( 0.989 -4.455 1.926) 4.953 5.625 ( -1.355 -1.799 -1.785) 2.874 5.891 ( -3.514 2.432 2.300) 4.853 5.959 ( 4.537 0.801 -2.896) 5.441 6.148 ( -1.712 -1.226 3.487) 4.073 6.211 ( 2.350 -2.705 -2.449) 4.340 6.562 ( -1.129 1.312 3.153) 3.597 6.613 ( 0.647 1.018 -1.627) 2.025 6.766 ( 1.363 -6.886 4.109) 8.134 6.854 ( -1.878 -4.147 -3.989) 6.053 6.998 ( -2.117 -3.497 1.824) 4.476 7.082 ( 2.250 -9.468 -7.027) 12.003 7.162 ( 0.075 -0.208 0.843) 0.871 7.167 ( -0.057 1.001 0.091) 1.007 8.337 ( -3.200 0.115 1.729) 3.639 8.374 ( 3.997 -2.045 -1.614) 4.771 8.585 ( 1.906 -6.207 5.055) 8.228 8.693 ( -1.693 -9.782 -5.120) 11.170 8.985 ( -0.256 -2.286 1.225) 2.606 9.009 ( -0.486 -2.555 -0.956) 2.771 9.073 ( 1.543 -4.688 2.887) 5.718 9.157 ( -1.300 -6.518 -4.706) 8.144 9.537 ( 2.784 1.276 2.579) 4.004 9.617 ( -4.415 0.652 -4.615) 6.420 9.783 ( -3.350 3.260 5.509) 7.225 9.909 ( 3.742 4.389 -5.960) 8.294 10.120 ( -3.534 0.623 5.532) 6.594 10.206 ( 6.678 5.624 6.576) 10.930 10.232 ( 1.194 -0.454 -4.340) 4.524 10.323 ( -1.248 2.280 -4.154) 4.900 10.445 ( -0.252 6.890 3.126) 7.570 10.491 ( -2.332 3.778 -1.562) 4.707 10.571 ( 5.162 3.929 4.139) 7.696 10.653 ( -4.277 4.649 -3.433) 7.190 19.529 ( -4.200 4.710 1.318) 6.447 19.562 ( 4.869 4.868 -1.627) 7.074 19.784 ( 0.349 4.194 0.353) 4.224 19.795 ( -0.677 4.783 -0.394) 4.847 19.955 ( 2.997 2.569 4.206) 5.768 19.992 ( -0.414 4.129 2.130) 4.665 20.181 ( 2.392 -4.551 9.355) 10.675 20.428 ( -5.231 -1.986 -13.857) 14.944 20.625 ( -8.595 -10.957 0.004) 13.926 20.722 ( 4.579 -12.767 -7.635) 15.565 21.269 ( -1.252 0.805 2.463) 2.877 21.310 ( 4.600 0.329 -1.743) 4.930 21.566 ( 0.283 1.554 3.465) 3.808 21.628 ( -1.052 0.811 -2.424) 2.764 21.880 ( 3.414 0.327 4.592) 5.732 21.938 ( -1.799 -0.841 -0.727) 2.115 ======================= Grid point 101 (52/65) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -1.290 -0.784 -8.612) 8.744 1.173 ( 0.042 3.634 1.511) 3.936 1.262 ( 1.419 1.099 1.947) 2.648 1.314 ( 5.959 2.932 5.018) 8.324 1.358 ( 1.926 1.999 -0.757) 2.878 1.404 ( 6.066 4.227 4.690) 8.756 1.593 ( -1.172 4.614 -0.040) 4.760 1.638 ( -6.075 3.162 0.688) 6.883 1.671 ( -1.063 0.475 0.021) 1.165 1.725 ( -0.786 -0.655 -0.386) 1.094 1.799 ( -1.002 3.338 -1.512) 3.798 1.897 ( -6.250 2.394 -3.626) 7.612 1.989 ( 2.692 3.838 0.411) 4.707 2.019 ( -3.997 2.101 -3.372) 5.636 2.126 ( 3.252 -0.503 10.811) 11.301 2.216 ( 3.320 1.057 -0.573) 3.531 2.274 ( 0.885 1.775 1.311) 2.378 2.355 ( 3.458 3.133 -3.236) 5.679 2.414 ( -1.878 0.580 2.097) 2.874 2.424 ( 0.611 2.810 1.650) 3.315 2.518 ( 1.934 -3.276 -1.755) 4.190 2.591 ( 2.733 -1.259 -4.553) 5.458 2.631 ( -0.967 0.493 -1.865) 2.158 2.671 ( 0.396 -3.577 1.439) 3.876 2.752 ( -2.136 2.846 -2.995) 4.651 2.808 ( 1.283 1.557 2.232) 3.009 2.837 ( 1.002 2.490 3.586) 4.479 2.879 ( -0.218 1.469 -0.139) 1.491 2.898 ( -0.046 0.627 0.601) 0.870 2.974 ( -1.672 -1.860 1.382) 2.858 2.998 ( 0.595 -2.091 -0.859) 2.338 3.036 ( 2.116 0.351 -1.383) 2.552 3.093 ( -3.366 3.706 0.675) 5.051 3.223 ( -0.973 8.662 -3.123) 9.259 3.257 ( -5.331 3.208 1.717) 6.455 3.445 ( 1.417 3.602 1.462) 4.138 3.558 ( -1.974 7.066 -0.965) 7.400 3.589 ( -2.649 5.199 -0.977) 5.916 3.757 ( -1.709 7.532 0.753) 7.760 3.889 ( 2.952 7.371 -0.696) 7.970 4.028 ( 1.545 4.362 3.245) 5.651 4.065 ( 2.177 1.591 -2.239) 3.505 4.171 ( -0.187 5.173 -3.404) 6.195 4.253 ( 2.573 0.958 -0.544) 2.799 4.456 ( -3.644 -3.626 1.272) 5.295 4.504 ( -1.180 -4.856 6.221) 7.979 4.650 ( -6.439 -3.807 2.330) 7.835 4.729 ( -2.786 -1.601 -2.628) 4.151 4.806 ( 2.338 -2.851 -2.064) 4.226 4.931 ( 4.107 -6.242 -3.546) 8.270 5.071 ( -5.056 -5.025 3.547) 7.962 5.122 ( -0.800 -1.290 1.431) 2.086 5.208 ( 2.011 -1.438 -2.190) 3.303 5.242 ( -0.494 -1.042 -0.546) 1.276 5.310 ( 2.502 -3.568 0.875) 4.445 5.353 ( -0.031 1.123 -1.411) 1.804 5.487 ( 5.432 -2.441 0.726) 6.000 5.542 ( -3.125 -3.012 -1.345) 4.543 5.569 ( 3.211 -2.423 -0.219) 4.028 5.637 ( 3.146 -3.482 3.781) 6.026 5.856 ( -2.141 2.842 2.374) 4.278 6.011 ( 3.595 -0.971 -4.490) 5.833 6.132 ( -2.401 -1.241 2.853) 3.930 6.219 ( 0.839 -4.062 -3.601) 5.493 6.568 ( -0.855 -0.284 3.107) 3.235 6.621 ( 1.388 2.081 -1.894) 3.138 6.772 ( -2.165 -4.894 -2.163) 5.772 6.827 ( 0.559 -7.339 2.960) 7.933 6.970 ( -1.762 -2.289 1.305) 3.170 7.046 ( -1.519 -5.660 -2.067) 6.214 7.163 ( 0.886 -0.244 -0.401) 1.003 7.209 ( 2.391 0.034 -0.446) 2.432 8.256 ( -2.674 -2.827 0.845) 3.982 8.487 ( 5.350 -3.192 -1.038) 6.315 8.562 ( -4.638 -8.265 -1.700) 9.629 8.665 ( -0.810 -7.115 1.324) 7.283 8.896 ( -2.866 -0.997 0.867) 3.156 9.090 ( 2.209 -2.682 -3.051) 4.624 9.153 ( 8.047 -2.439 1.223) 8.497 9.190 ( 4.218 -7.267 0.977) 8.460 9.528 ( -0.966 1.512 -2.874) 3.388 9.644 ( 4.509 -1.024 5.175) 6.940 9.739 ( -6.392 3.453 4.604) 8.601 9.898 ( 1.082 4.481 -5.317) 7.037 10.059 ( -9.099 -0.279 3.149) 9.633 10.100 ( -4.314 2.980 -0.607) 5.279 10.284 ( 0.374 1.767 -8.556) 8.744 10.360 ( 1.567 0.631 -0.966) 1.946 10.469 ( 2.223 10.478 3.765) 11.354 10.522 ( 3.186 3.952 2.679) 5.740 10.537 ( -2.650 4.162 -3.651) 6.138 10.679 ( 2.393 6.518 2.616) 7.420 19.451 ( -3.380 2.551 0.757) 4.302 19.591 ( -1.474 3.422 -1.827) 4.150 19.759 ( 0.326 2.946 0.382) 2.988 19.840 ( 2.042 4.798 0.635) 5.253 19.955 ( -1.962 4.067 -2.597) 5.209 20.036 ( 1.598 3.343 -2.082) 4.250 20.255 ( -0.907 -2.598 -0.912) 2.900 20.351 ( 1.034 -9.139 0.942) 9.245 20.534 ( -0.499 -7.046 11.419) 13.427 20.784 ( 5.335 -10.002 -0.552) 11.349 21.228 ( -2.750 2.659 -1.994) 4.314 21.354 ( 2.238 -0.573 -3.818) 4.462 21.586 ( -1.449 1.160 -1.809) 2.592 21.592 ( -0.572 0.919 3.433) 3.599 21.881 ( -1.832 -0.403 -4.025) 4.441 21.962 ( 1.984 -0.835 1.623) 2.696 ======================= Grid point 102 (53/65) ======================= q-point: ( 0.40 0.25 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 2.538 2.506 -3.719) 5.153 1.142 ( -3.145 5.403 -1.412) 6.409 1.305 ( 2.563 1.443 2.651) 3.960 1.400 ( 3.575 1.116 -0.992) 3.874 1.417 ( -1.947 6.230 1.231) 6.643 1.495 ( 0.085 4.410 1.526) 4.668 1.542 ( -1.265 5.764 1.957) 6.217 1.631 ( -2.773 2.303 0.394) 3.626 1.676 ( 4.705 3.092 3.562) 6.663 1.694 ( -0.856 0.411 -2.768) 2.926 1.765 ( -0.364 1.529 0.489) 1.646 1.784 ( -2.498 1.388 -3.021) 4.159 1.932 ( -1.113 2.644 -3.445) 4.483 1.987 ( -1.374 -0.479 -1.091) 1.818 2.247 ( 2.156 -0.473 4.179) 4.726 2.294 ( -0.217 0.805 1.612) 1.815 2.325 ( 3.413 1.210 3.175) 4.816 2.364 ( -3.517 1.210 4.021) 5.478 2.433 ( 6.941 3.244 -1.303) 7.772 2.457 ( 1.601 3.273 0.017) 3.644 2.519 ( -1.314 -3.679 -1.276) 4.110 2.572 ( -0.870 -2.326 -2.057) 3.224 2.625 ( -2.915 0.913 0.622) 3.118 2.640 ( -2.691 2.837 -3.500) 5.247 2.698 ( 1.019 0.749 -0.879) 1.540 2.771 ( -3.710 -1.677 -1.427) 4.314 2.853 ( 0.270 3.226 2.819) 4.292 2.926 ( -1.021 -4.593 4.531) 6.532 2.930 ( 2.957 1.049 -0.092) 3.139 2.970 ( 0.653 0.319 1.756) 1.900 3.012 ( 1.745 0.552 -1.516) 2.376 3.061 ( 0.021 0.099 -2.617) 2.619 3.067 ( 1.037 4.032 -0.176) 4.167 3.129 ( -1.929 4.136 -2.669) 5.286 3.277 ( 1.496 9.973 5.750) 11.609 3.455 ( -0.362 2.541 0.323) 2.587 3.505 ( -1.401 5.235 -4.622) 7.123 3.513 ( -3.415 6.851 -0.237) 7.659 3.766 ( 1.254 8.004 1.648) 8.268 3.886 ( -1.703 7.349 -2.616) 7.984 4.069 ( 0.130 2.355 2.215) 3.235 4.097 ( 2.177 1.761 -1.262) 3.071 4.195 ( 4.223 2.212 -1.475) 4.990 4.251 ( -3.973 1.412 1.168) 4.375 4.417 ( -0.027 -1.373 1.566) 2.082 4.477 ( -4.745 -2.744 2.108) 5.872 4.587 ( -3.196 -2.867 4.920) 6.529 4.672 ( 0.462 -2.498 -5.147) 5.740 4.831 ( 1.579 -1.858 -0.743) 2.549 4.926 ( 0.311 -6.247 -4.407) 7.651 5.091 ( 1.606 -5.356 3.870) 6.800 5.139 ( 0.212 -2.398 3.067) 3.898 5.208 ( -0.293 -1.513 -0.786) 1.730 5.263 ( 3.931 -0.737 -3.905) 5.590 5.322 ( -1.098 -3.100 -0.263) 3.299 5.338 ( -0.212 0.495 -0.937) 1.081 5.485 ( -0.943 -3.622 -1.287) 3.958 5.525 ( -3.779 -5.970 -1.039) 7.142 5.655 ( 8.454 -1.928 2.574) 9.046 5.748 ( 0.727 -2.200 5.153) 5.650 5.849 ( -0.183 2.119 2.678) 3.420 6.008 ( 0.231 -2.729 -5.519) 6.161 6.111 ( -1.894 -2.356 2.531) 3.942 6.190 ( -0.437 -4.325 -3.875) 5.824 6.570 ( -1.644 -0.171 3.156) 3.563 6.625 ( 0.957 1.763 -2.585) 3.272 6.751 ( -0.210 -3.940 1.966) 4.409 6.842 ( 0.985 -5.187 -1.637) 5.527 6.964 ( 0.253 -1.520 0.882) 1.775 7.004 ( -1.878 -2.429 -0.508) 3.113 7.180 ( 0.570 -0.964 0.730) 1.337 7.233 ( 1.170 -1.524 -1.833) 2.656 8.273 ( 3.013 -5.473 1.950) 6.545 8.437 ( -6.135 -10.175 -2.027) 12.053 8.572 ( 4.190 -4.461 -1.292) 6.255 8.621 ( -3.986 -6.684 1.180) 7.872 8.912 ( 1.847 2.482 3.798) 4.898 9.100 ( 1.114 1.993 -5.927) 6.351 9.260 ( 0.805 -4.403 3.709) 5.813 9.289 ( 5.067 -3.896 -0.581) 6.418 9.541 ( 4.346 0.773 -2.544) 5.095 9.617 ( -7.582 2.116 1.674) 8.048 9.757 ( 1.837 -1.992 4.707) 5.431 9.881 ( -2.703 1.940 -2.783) 4.337 9.945 ( 0.511 -0.110 5.018) 5.045 10.080 ( 0.251 2.794 0.914) 2.950 10.195 ( -2.152 2.291 -6.819) 7.508 10.260 ( -5.329 -0.130 -7.304) 9.042 10.512 ( -0.375 6.436 2.914) 7.074 10.561 ( 3.005 7.576 -1.305) 8.254 10.609 ( 3.298 5.566 3.389) 7.304 10.699 ( -1.036 8.192 0.503) 8.272 19.434 ( 1.047 -0.164 0.439) 1.148 19.514 ( -4.076 -0.013 -1.647) 4.396 19.795 ( 1.983 2.199 2.191) 3.683 19.864 ( 0.388 4.535 -0.001) 4.552 19.899 ( -1.490 5.005 -2.253) 5.688 19.971 ( -3.124 1.199 -6.392) 7.215 20.244 ( -7.269 -7.247 7.352) 12.626 20.332 ( 5.911 -9.058 -6.429) 12.582 20.740 ( 6.821 -1.093 12.951) 14.678 20.945 ( 7.785 -3.058 10.026) 13.057 21.136 ( -3.543 3.432 -6.968) 8.537 21.330 ( -1.095 -0.482 -6.692) 6.798 21.553 ( -1.575 0.841 0.500) 1.854 21.586 ( -1.431 2.198 0.122) 2.625 21.846 ( 1.260 -3.154 -1.138) 3.582 21.963 ( -1.704 -3.041 -2.285) 4.168 ======================= Grid point 103 (54/65) ======================= q-point: (-0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -7.322 8.472 1.320) 11.275 1.093 ( -3.418 6.803 3.917) 8.562 1.290 ( -4.084 1.691 0.356) 4.435 1.424 ( 1.930 4.419 2.621) 5.488 1.467 ( 2.860 1.674 -0.837) 3.418 1.500 ( 3.126 7.432 -5.186) 9.587 1.573 ( -1.309 4.730 -0.697) 4.957 1.594 ( 2.468 3.860 2.334) 5.142 1.697 ( 1.223 -1.481 -0.704) 2.046 1.723 ( 2.171 -0.437 -1.238) 2.537 1.744 ( -0.939 3.891 0.035) 4.003 1.799 ( 2.766 4.233 -2.214) 5.520 1.892 ( -2.749 -0.591 2.002) 3.452 1.994 ( 3.719 -0.413 -2.816) 4.683 2.268 ( -6.242 6.097 5.330) 10.225 2.277 ( -4.554 1.361 1.665) 5.036 2.310 ( 0.715 -0.227 2.490) 2.601 2.384 ( -4.530 3.207 0.736) 5.599 2.424 ( -0.333 1.281 -1.055) 1.693 2.443 ( -4.200 1.583 1.411) 4.705 2.495 ( -2.011 0.747 3.509) 4.112 2.557 ( 0.102 -7.127 -2.772) 7.648 2.595 ( 3.160 0.440 -0.014) 3.190 2.679 ( 5.252 3.806 -3.326) 7.289 2.704 ( -1.403 -0.839 -0.327) 1.667 2.737 ( 2.310 -1.008 1.627) 3.000 2.869 ( -0.944 1.786 2.300) 3.061 2.931 ( -2.851 -0.859 2.096) 3.641 2.951 ( 2.013 1.307 -3.334) 4.109 2.987 ( 0.409 0.289 0.903) 1.032 3.026 ( 0.380 -0.460 -1.989) 2.077 3.043 ( 1.784 0.195 -1.218) 2.169 3.091 ( 0.726 1.087 -0.480) 1.393 3.123 ( 2.975 2.919 -2.956) 5.110 3.374 ( 2.977 9.043 6.577) 11.571 3.396 ( -4.452 8.254 -2.302) 9.656 3.471 ( 1.875 2.508 -3.067) 4.383 3.527 ( 4.319 4.551 -1.224) 6.392 3.812 ( 0.574 8.991 1.909) 9.210 3.830 ( -0.076 6.097 -2.581) 6.622 4.064 ( -1.811 1.730 1.564) 2.953 4.117 ( -0.104 0.817 -0.366) 0.901 4.124 ( -7.330 4.566 2.893) 9.107 4.265 ( 0.798 0.420 0.300) 0.950 4.440 ( 1.146 -1.295 -0.003) 1.729 4.499 ( 6.482 -2.625 0.529) 7.013 4.571 ( -1.806 -3.721 4.046) 5.786 4.670 ( 2.380 -2.500 -2.945) 4.537 4.843 ( -0.276 -3.043 -0.325) 3.072 4.901 ( 0.664 -3.878 -4.193) 5.750 5.136 ( -0.322 -3.645 2.996) 4.729 5.151 ( 0.157 -4.911 0.114) 4.915 5.186 ( -2.185 -1.853 1.261) 3.130 5.253 ( -2.060 -3.570 -4.132) 5.836 5.329 ( 1.503 -1.582 -0.660) 2.279 5.338 ( 1.962 1.007 -1.380) 2.601 5.455 ( -2.526 -4.870 1.151) 5.605 5.503 ( 2.346 -4.218 1.052) 4.940 5.691 ( -7.336 -1.903 -0.152) 7.580 5.783 ( 1.601 -2.501 2.030) 3.597 5.877 ( -1.269 0.463 2.989) 3.280 5.963 ( 0.600 -1.963 -4.279) 4.746 6.112 ( -0.339 -2.631 3.317) 4.247 6.166 ( 1.023 -3.328 -2.776) 4.453 6.562 ( -1.639 1.359 3.263) 3.896 6.623 ( 0.793 0.498 -1.913) 2.129 6.743 ( -2.749 -3.863 2.649) 5.432 6.878 ( 4.785 -2.161 -4.792) 7.108 6.981 ( 0.463 -1.279 -0.166) 1.370 6.992 ( 2.161 -3.437 0.279) 4.070 7.188 ( -0.813 -0.761 1.605) 1.954 7.227 ( 0.391 -3.630 -3.255) 4.891 8.303 ( -5.245 -7.891 -0.085) 9.476 8.378 ( 4.607 -6.874 2.251) 8.576 8.541 ( -4.247 -3.675 1.182) 5.739 8.663 ( 5.755 -8.343 -2.367) 10.409 8.981 ( 0.534 2.496 4.991) 5.606 9.024 ( -2.932 4.455 -6.141) 8.134 9.253 ( -4.383 -2.691 2.833) 5.872 9.315 ( -1.132 -5.437 -1.327) 5.710 9.522 ( -2.864 0.979 -0.264) 3.038 9.644 ( 7.692 1.525 -1.139) 7.924 9.774 ( -1.754 0.125 2.671) 3.197 9.871 ( 4.151 -0.732 -1.763) 4.569 10.005 ( -4.991 1.297 2.817) 5.877 10.096 ( 1.162 2.298 -0.053) 2.575 10.149 ( 1.514 1.845 -2.954) 3.798 10.160 ( 3.964 -1.438 -1.326) 4.420 10.506 ( -3.196 7.118 2.766) 8.279 10.561 ( -1.353 5.376 -0.876) 5.612 10.654 ( -1.624 6.489 -0.398) 6.701 10.697 ( 2.101 7.511 0.309) 7.805 19.448 ( -1.193 -0.042 -0.826) 1.452 19.488 ( 3.667 -0.402 0.766) 3.768 19.847 ( -1.083 2.863 2.639) 4.042 19.856 ( -3.214 2.167 -2.967) 4.882 19.869 ( -0.124 4.576 0.646) 4.623 19.876 ( 0.915 3.104 0.532) 3.280 20.182 ( -4.994 -7.171 7.354) 11.421 20.417 ( 8.935 -9.435 -8.597) 15.581 20.943 ( 3.965 1.349 9.399) 10.290 20.988 ( -4.033 2.380 -10.054) 11.091 21.148 ( 0.834 -1.651 6.027) 6.304 21.193 ( -2.630 0.001 -6.866) 7.353 21.531 ( -1.474 1.715 2.180) 3.141 21.590 ( 2.580 1.672 -0.413) 3.101 21.869 ( -3.428 -3.710 -1.179) 5.187 21.907 ( 1.595 -4.645 1.080) 5.028 ======================= Grid point 104 (55/65) ======================= q-point: (-0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -3.613 6.282 6.760) 9.910 1.070 ( -2.501 13.077 8.999) 16.070 1.245 ( -1.572 0.651 -0.075) 1.703 1.399 ( -1.736 -0.530 -3.783) 4.196 1.450 ( -2.636 1.608 -5.385) 6.208 1.525 ( -3.283 1.381 -0.533) 3.601 1.581 ( 3.554 5.874 -0.718) 6.903 1.647 ( 0.499 3.890 -2.453) 4.625 1.695 ( -0.233 -0.727 -0.128) 0.775 1.708 ( 2.746 0.757 1.097) 3.052 1.811 ( 0.432 3.009 -2.258) 3.787 1.837 ( 6.115 3.655 2.519) 7.556 1.896 ( 0.662 3.169 3.128) 4.502 2.047 ( 1.521 0.797 -2.212) 2.800 2.157 ( -6.148 8.557 7.791) 13.104 2.220 ( -3.490 3.764 1.502) 5.348 2.266 ( -2.416 1.317 -0.825) 2.873 2.340 ( -0.636 2.655 -2.326) 3.587 2.402 ( -1.606 -0.676 3.021) 3.488 2.463 ( 1.379 0.256 -1.917) 2.376 2.471 ( -1.720 0.164 3.365) 3.783 2.546 ( 0.383 -7.614 -1.979) 7.876 2.623 ( -1.445 -1.659 -0.928) 2.388 2.686 ( 3.638 1.089 2.954) 4.811 2.730 ( 0.955 -0.317 -2.305) 2.515 2.822 ( 0.280 1.433 1.971) 2.453 2.852 ( 1.508 2.222 0.223) 2.694 2.878 ( -3.064 1.473 0.046) 3.400 2.931 ( -4.235 2.391 -1.134) 4.994 2.984 ( 0.944 -1.115 -1.229) 1.909 3.019 ( 0.852 -2.804 -3.235) 4.365 3.041 ( -1.006 -1.028 -1.009) 1.757 3.126 ( 3.210 3.203 -0.169) 4.538 3.197 ( 5.359 4.027 -1.344) 6.837 3.311 ( -1.408 6.436 -2.346) 6.993 3.473 ( 1.417 6.498 4.875) 8.247 3.484 ( 1.423 2.827 -2.736) 4.183 3.599 ( 3.426 5.913 -0.686) 6.868 3.799 ( 1.573 7.845 -3.086) 8.576 3.842 ( -2.159 6.759 2.859) 7.650 4.027 ( -3.580 0.837 1.096) 3.837 4.077 ( 1.294 8.047 3.696) 8.949 4.106 ( -0.402 1.249 -1.774) 2.207 4.249 ( -1.716 1.540 0.132) 2.309 4.454 ( -0.863 -4.502 1.989) 4.997 4.574 ( 0.047 -3.256 -0.693) 3.329 4.647 ( 5.813 -5.031 1.346) 7.805 4.732 ( 6.748 -1.941 -0.978) 7.089 4.812 ( -1.249 -2.543 -2.911) 4.062 4.883 ( -1.687 -4.180 0.355) 4.522 5.127 ( -0.709 -3.584 0.469) 3.683 5.147 ( -0.901 -4.033 0.637) 4.181 5.162 ( -0.091 -5.944 -1.215) 6.068 5.214 ( 0.725 1.183 1.077) 1.757 5.325 ( -2.015 -3.832 -0.936) 4.429 5.365 ( 1.781 0.852 -1.930) 2.761 5.450 ( -2.288 -1.749 4.060) 4.978 5.536 ( -0.717 -4.102 0.797) 4.240 5.556 ( -2.400 -4.357 -1.876) 5.316 5.717 ( -6.306 -3.854 -1.919) 7.635 5.899 ( 2.777 2.254 -0.523) 3.615 5.942 ( -2.638 2.125 1.369) 3.654 6.138 ( -0.207 -1.983 3.551) 4.072 6.182 ( 2.269 -2.293 -1.836) 3.712 6.560 ( -1.383 2.074 3.295) 4.131 6.621 ( 0.147 -0.020 -1.425) 1.433 6.726 ( -0.233 -4.860 2.003) 5.262 6.894 ( 0.337 -1.339 -2.778) 3.103 7.003 ( 0.634 -1.869 0.752) 2.112 7.052 ( 5.037 -7.583 -4.159) 10.008 7.169 ( -1.359 -1.239 -0.557) 1.922 7.202 ( -1.171 -3.321 -1.598) 3.867 8.262 ( 1.761 -3.255 0.505) 3.735 8.462 ( -5.058 -2.516 0.883) 5.718 8.488 ( 3.851 -5.675 3.652) 7.770 8.729 ( 2.412 -10.023 -3.163) 10.784 8.933 ( 0.161 1.204 -2.988) 3.225 9.023 ( -0.033 -0.950 3.122) 3.264 9.153 ( -7.490 -2.476 0.895) 7.940 9.248 ( -3.810 -6.672 -2.977) 8.239 9.497 ( 0.560 1.783 -0.520) 1.940 9.741 ( -3.459 -1.727 -2.636) 4.680 9.789 ( 4.634 3.320 -0.233) 5.705 9.843 ( -1.193 4.291 0.737) 4.514 10.027 ( 6.196 3.534 1.884) 7.377 10.135 ( 1.272 -0.045 3.168) 3.414 10.171 ( 3.463 0.882 -2.515) 4.370 10.299 ( 5.507 -2.362 4.391) 7.429 10.462 ( -2.873 8.503 2.470) 9.309 10.512 ( -2.473 4.502 0.189) 5.140 10.586 ( -3.932 4.470 -3.027) 6.679 10.716 ( -0.643 6.598 -0.703) 6.666 19.467 ( 3.794 2.344 -0.661) 4.508 19.560 ( 1.893 2.774 1.139) 3.546 19.771 ( -1.706 2.357 -0.899) 3.045 19.835 ( -1.910 5.414 1.125) 5.850 19.892 ( 0.886 3.905 2.501) 4.721 19.936 ( 1.537 1.286 6.066) 6.388 20.156 ( -3.383 -4.768 5.267) 7.869 20.513 ( 7.588 -7.672 -9.985) 14.702 20.783 ( -5.929 -5.521 -11.781) 14.298 20.867 ( -10.913 -3.973 -8.339) 14.298 21.168 ( 6.896 2.082 3.755) 8.124 21.270 ( 0.604 0.208 4.843) 4.885 21.537 ( -0.014 1.914 2.703) 3.312 21.643 ( 1.742 0.689 -0.706) 2.002 21.811 ( -0.355 -1.367 1.717) 2.223 21.949 ( -0.135 -3.079 2.801) 4.165 ======================= Grid point 105 (56/65) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 2.072 1.624 5.650) 6.233 1.195 ( -1.265 -4.601 0.696) 4.822 1.214 ( -3.716 -1.627 -7.462) 8.493 1.264 ( -4.049 -2.765 -3.861) 6.241 1.403 ( 2.661 8.027 5.781) 10.244 1.505 ( -1.031 4.182 -3.694) 5.674 1.655 ( -0.059 0.224 0.451) 0.508 1.682 ( 0.199 0.299 -1.935) 1.968 1.737 ( 0.434 0.967 0.894) 1.387 1.756 ( 1.345 0.654 -0.947) 1.769 1.946 ( 2.702 5.952 1.141) 6.636 1.962 ( -3.071 6.187 -0.824) 6.956 2.015 ( 1.798 2.693 6.218) 7.010 2.067 ( -3.772 -0.768 2.096) 4.383 2.143 ( -1.663 -1.470 -1.501) 2.680 2.181 ( 0.665 0.826 -3.288) 3.455 2.262 ( -0.163 -4.859 1.420) 5.064 2.320 ( 1.785 -5.865 -3.798) 7.212 2.415 ( -1.172 1.071 1.389) 2.109 2.426 ( 0.524 -0.233 0.387) 0.692 2.490 ( -0.636 0.304 0.337) 0.781 2.513 ( 0.751 1.009 -1.079) 1.657 2.589 ( -0.533 0.491 3.848) 3.916 2.681 ( 1.871 0.055 -4.672) 5.033 2.761 ( -0.842 -1.499 3.366) 3.780 2.825 ( 1.702 0.652 -1.713) 2.501 2.859 ( -2.092 -1.804 3.082) 4.139 2.913 ( 0.472 1.876 1.634) 2.532 2.937 ( -0.275 -2.959 -3.508) 4.597 2.944 ( -0.714 2.507 -1.708) 3.117 2.955 ( 1.144 -1.409 -1.142) 2.144 2.981 ( 0.311 -1.094 -2.777) 3.001 3.248 ( -0.867 4.119 5.190) 6.682 3.332 ( 0.906 1.775 -2.247) 3.003 3.413 ( 1.110 4.271 2.903) 5.282 3.476 ( -0.599 3.071 -3.749) 4.883 3.740 ( 0.948 9.977 1.297) 10.105 3.751 ( -0.221 6.979 -0.005) 6.983 3.949 ( -1.040 2.491 1.647) 3.162 3.986 ( 1.258 1.913 0.125) 2.293 4.021 ( -1.884 7.436 0.148) 7.673 4.075 ( 1.572 3.752 -3.306) 5.242 4.318 ( 0.196 4.718 1.975) 5.119 4.340 ( 0.031 5.245 0.631) 5.283 4.490 ( 0.499 7.689 1.458) 7.842 4.537 ( -1.260 3.481 -2.233) 4.324 4.611 ( -0.272 -5.133 3.790) 6.386 4.670 ( -1.438 -4.244 -2.275) 5.026 4.749 ( 1.535 -1.437 0.618) 2.191 4.789 ( 0.777 -0.352 -2.932) 3.053 5.037 ( -0.707 -7.053 2.110) 7.396 5.049 ( -0.418 -5.452 0.523) 5.493 5.108 ( 1.550 -4.371 2.724) 5.379 5.158 ( -2.130 -4.419 -1.732) 5.202 5.284 ( -0.496 -0.191 5.047) 5.075 5.349 ( 2.481 -2.748 1.351) 3.941 5.429 ( -1.398 -1.730 0.385) 2.258 5.465 ( 1.250 -2.168 -1.517) 2.927 5.485 ( 0.025 -0.043 1.410) 1.411 5.591 ( -0.979 -2.034 -4.180) 4.750 5.909 ( -2.115 0.246 1.993) 2.917 5.954 ( 1.269 -1.037 -0.725) 1.792 6.149 ( -0.416 0.891 0.811) 1.274 6.184 ( 1.165 -0.579 -1.902) 2.305 6.583 ( -1.913 0.366 3.030) 3.602 6.619 ( 0.886 -2.251 -0.382) 2.449 6.621 ( -0.177 -3.965 1.563) 4.266 6.720 ( -0.027 -8.138 -7.362) 10.974 6.947 ( 0.226 -2.069 -0.287) 2.101 6.950 ( 0.076 -3.383 -0.384) 3.405 7.151 ( -0.045 -0.681 0.824) 1.070 7.169 ( 0.991 -0.867 -1.012) 1.661 8.319 ( -4.341 -2.012 0.654) 4.829 8.331 ( 4.625 -1.853 -0.453) 5.003 8.502 ( 2.550 -2.162 1.218) 3.558 8.541 ( -1.934 -4.957 -2.411) 5.842 8.961 ( -0.975 -0.252 -0.036) 1.008 8.974 ( -0.925 -1.082 -1.016) 1.749 9.014 ( 1.480 -1.726 0.076) 2.275 9.053 ( -1.121 -3.978 -3.281) 5.277 9.564 ( 1.422 1.447 0.750) 2.164 9.614 ( -2.301 -0.795 -3.789) 4.503 9.878 ( -3.550 6.100 6.522) 9.610 10.008 ( 3.540 5.451 -6.160) 8.955 10.105 ( -3.134 -2.829 4.960) 6.514 10.183 ( 0.746 -3.378 -1.963) 3.978 10.272 ( 5.362 1.258 2.690) 6.129 10.311 ( 3.863 -1.969 -1.114) 4.477 10.551 ( -0.704 3.561 2.772) 4.567 10.576 ( -3.084 3.931 0.835) 5.066 10.662 ( 3.830 4.823 3.995) 7.341 10.727 ( -4.883 2.461 -2.092) 5.855 19.622 ( -3.537 4.352 2.223) 6.033 19.648 ( 4.111 3.528 0.254) 5.423 19.873 ( -0.439 4.447 -0.261) 4.476 19.889 ( -0.155 4.211 -1.063) 4.346 20.004 ( 3.249 2.280 5.526) 6.804 20.081 ( 5.320 3.975 7.070) 9.699 20.100 ( 0.959 -2.164 2.572) 3.496 20.360 ( -7.627 -3.735 -15.212) 17.422 20.427 ( -2.615 -9.783 -2.711) 10.483 20.483 ( -3.472 -10.486 -6.865) 13.006 21.288 ( 0.477 0.980 1.461) 1.823 21.311 ( 2.665 -0.159 -0.970) 2.841 21.597 ( -0.554 1.611 3.186) 3.613 21.637 ( -1.171 -0.052 -0.441) 1.253 21.892 ( 3.016 0.792 3.239) 4.496 21.922 ( -0.202 -0.778 0.484) 0.938 ======================= Grid point 106 (57/65) ======================= q-point: ( 0.20 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.979 0.809 -3.934) 4.134 1.194 ( 3.974 -0.667 7.088) 8.153 1.225 ( 0.871 -2.584 -0.248) 2.738 1.283 ( 4.952 -4.079 6.930) 9.444 1.464 ( 1.550 5.800 -4.053) 7.243 1.498 ( 3.160 4.484 3.117) 6.310 1.656 ( -1.603 0.114 0.687) 1.748 1.670 ( 1.266 2.595 -1.426) 3.220 1.720 ( -1.973 2.592 -0.976) 3.401 1.743 ( -1.158 2.154 -1.779) 3.024 1.848 ( -2.822 3.022 -0.410) 4.155 1.932 ( -8.134 0.459 -0.454) 8.159 2.023 ( -3.688 0.861 2.115) 4.338 2.097 ( 0.384 1.506 -2.135) 2.641 2.122 ( 3.587 3.115 5.903) 7.578 2.221 ( 3.994 0.051 -0.539) 4.030 2.291 ( 1.622 -3.279 1.166) 3.840 2.350 ( 4.076 -4.518 -2.880) 6.732 2.401 ( -0.246 -0.361 0.945) 1.041 2.444 ( 0.195 -0.064 0.495) 0.536 2.493 ( 0.368 2.052 0.690) 2.196 2.539 ( 2.386 -0.599 -0.629) 2.540 2.616 ( 0.877 -1.299 3.330) 3.680 2.642 ( -1.936 -0.349 -3.168) 3.729 2.775 ( -1.129 0.026 1.101) 1.577 2.819 ( -1.376 -2.089 1.152) 2.754 2.835 ( -1.239 -0.219 -2.115) 2.461 2.884 ( -3.194 -3.427 0.700) 4.736 2.917 ( 0.163 1.437 -0.126) 1.452 2.952 ( 0.312 0.885 1.551) 1.813 2.974 ( 3.091 -0.277 -2.260) 3.839 3.010 ( 3.135 -1.729 -1.979) 4.091 3.228 ( -3.610 6.578 2.205) 7.821 3.298 ( -4.743 1.878 -1.177) 5.236 3.371 ( -0.159 5.554 -1.353) 5.719 3.488 ( 0.215 0.533 -1.385) 1.500 3.724 ( -2.020 9.585 -0.357) 9.802 3.739 ( -1.805 7.554 -0.468) 7.781 3.938 ( -0.880 7.070 1.283) 7.239 3.986 ( -0.209 -3.459 -2.450) 4.244 4.024 ( 1.217 0.539 2.206) 2.576 4.116 ( 2.700 8.277 -0.447) 8.717 4.312 ( -0.921 5.003 0.029) 5.087 4.346 ( -0.012 5.167 -0.988) 5.261 4.464 ( -3.266 3.963 0.716) 5.185 4.505 ( -1.317 6.816 1.460) 7.094 4.545 ( -3.197 -6.632 1.274) 7.472 4.712 ( -1.001 -2.019 -0.163) 2.259 4.761 ( 4.317 1.636 -1.055) 4.736 4.822 ( 1.913 -2.370 -2.014) 3.652 4.990 ( -2.572 -2.830 1.844) 4.245 5.060 ( -1.009 -5.493 0.247) 5.591 5.156 ( 2.285 -3.707 0.052) 4.355 5.184 ( 4.313 -5.395 0.807) 6.954 5.298 ( -0.033 1.789 2.173) 2.814 5.377 ( 0.683 -0.036 -2.647) 2.734 5.442 ( 0.067 -2.021 1.219) 2.362 5.461 ( 0.089 -3.042 -0.190) 3.049 5.518 ( -0.655 -2.461 -3.717) 4.505 5.572 ( 4.200 -3.937 3.849) 6.925 5.898 ( -1.083 1.607 2.691) 3.316 5.972 ( 0.868 -2.411 -1.156) 2.811 6.128 ( -2.369 0.550 0.688) 2.528 6.172 ( -0.495 -1.406 -2.574) 2.974 6.570 ( -1.539 0.358 2.762) 3.182 6.629 ( 0.250 -2.037 0.903) 2.243 6.648 ( 0.370 -7.112 1.742) 7.331 6.671 ( 0.440 -5.302 -4.180) 6.766 6.937 ( 0.177 -1.263 -0.463) 1.357 6.966 ( 0.783 -2.471 -0.099) 2.594 7.149 ( -0.063 -0.843 -0.298) 0.897 7.184 ( 1.097 -2.175 -1.501) 2.861 8.221 ( -4.322 -0.487 0.316) 4.361 8.351 ( -2.950 -7.464 -0.641) 8.052 8.497 ( 0.525 -0.751 -1.617) 1.859 8.552 ( -0.065 -4.134 0.593) 4.177 8.914 ( 0.066 2.387 2.184) 3.236 9.052 ( 4.089 -2.758 1.152) 5.065 9.076 ( 5.743 -2.740 -2.170) 6.723 9.111 ( 7.340 -2.185 0.849) 7.706 9.556 ( -0.919 1.348 -1.974) 2.561 9.615 ( 2.152 -1.697 2.979) 4.048 9.832 ( -6.976 5.525 4.280) 9.875 9.988 ( -1.028 3.144 -2.770) 4.314 10.034 ( -7.283 -1.047 0.417) 7.370 10.126 ( -2.626 -0.421 -0.397) 2.689 10.302 ( 0.607 0.537 -7.785) 7.827 10.347 ( 0.801 -1.356 -4.998) 5.240 10.561 ( -0.268 2.015 2.070) 2.901 10.581 ( 0.921 1.695 3.002) 3.568 10.685 ( 2.885 8.084 1.423) 8.701 10.785 ( 3.790 3.361 2.878) 5.826 19.517 ( -6.552 4.095 0.813) 7.769 19.633 ( -5.724 0.317 -1.138) 5.844 19.827 ( -0.696 3.936 -0.313) 4.009 19.910 ( 0.096 1.915 1.871) 2.679 20.031 ( -1.123 3.167 -4.560) 5.664 20.099 ( -1.835 2.492 -5.397) 6.221 20.150 ( 1.527 -6.043 -5.484) 8.302 20.236 ( -6.070 -2.930 1.793) 6.974 20.432 ( 10.738 -2.787 13.335) 17.347 20.597 ( 9.770 -8.749 5.259) 14.130 21.279 ( -0.854 2.399 -2.303) 3.433 21.340 ( 1.805 -0.878 -3.250) 3.820 21.601 ( -2.118 0.598 1.980) 2.961 21.610 ( -1.003 0.525 1.660) 2.009 21.884 ( -2.272 0.735 -3.881) 4.557 21.938 ( 0.427 -1.521 -0.720) 1.737 ======================= Grid point 107 (58/65) ======================= q-point: ( 0.40 0.38 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 3.416 3.883 0.689) 5.217 1.235 ( -0.850 3.258 0.605) 3.421 1.304 ( 1.108 -0.591 5.966) 6.097 1.370 ( 1.474 -2.735 1.151) 3.313 1.522 ( 4.266 3.445 1.652) 5.727 1.593 ( 1.920 5.857 1.761) 6.410 1.630 ( 0.428 0.889 1.931) 2.169 1.666 ( 0.419 1.765 -2.369) 2.984 1.695 ( -1.061 2.884 -2.248) 3.808 1.716 ( 0.870 0.926 -3.444) 3.671 1.825 ( -2.779 2.688 3.128) 4.973 1.835 ( 0.943 1.752 2.391) 3.111 1.963 ( -1.765 1.518 -1.467) 2.752 2.044 ( -3.322 4.892 -5.665) 8.189 2.191 ( 0.949 -2.610 5.425) 6.095 2.281 ( -0.448 -1.422 0.217) 1.507 2.341 ( 3.878 -1.608 1.193) 4.364 2.389 ( -1.504 0.145 1.633) 2.225 2.433 ( -0.774 -2.804 0.557) 2.962 2.438 ( 3.084 -1.586 -1.846) 3.928 2.544 ( 3.770 3.314 -0.136) 5.021 2.552 ( 0.380 1.561 0.361) 1.647 2.613 ( 0.199 -2.208 2.275) 3.176 2.663 ( -0.297 1.113 0.851) 1.433 2.706 ( -3.488 -2.303 0.450) 4.204 2.750 ( -5.120 -0.656 -1.174) 5.294 2.817 ( -2.435 -2.660 3.007) 4.695 2.872 ( 2.807 -2.893 -2.368) 4.675 2.928 ( -0.037 -0.053 1.303) 1.305 2.962 ( -0.383 -0.528 1.630) 1.755 3.018 ( 3.038 0.226 -1.987) 3.638 3.042 ( 2.146 -0.932 -3.038) 3.835 3.178 ( -2.701 5.846 1.083) 6.531 3.210 ( -1.989 3.754 -1.823) 4.623 3.385 ( 1.202 1.337 0.321) 1.826 3.451 ( -1.183 -2.516 -2.412) 3.681 3.665 ( -3.764 10.512 0.775) 11.192 3.705 ( 0.262 8.819 -2.979) 9.312 3.934 ( -0.439 3.012 0.818) 3.152 3.975 ( 0.332 -3.263 -1.934) 3.808 4.056 ( 0.525 3.125 2.268) 3.896 4.130 ( -0.653 5.969 -0.647) 6.040 4.295 ( -0.094 4.488 -0.070) 4.490 4.329 ( -0.812 3.343 -1.664) 3.822 4.428 ( -1.648 2.279 2.348) 3.664 4.495 ( -0.152 2.941 -2.264) 3.715 4.542 ( -0.373 0.806 5.144) 5.220 4.662 ( -1.561 1.472 -3.128) 3.793 4.820 ( 0.523 1.537 -0.739) 1.784 4.828 ( 2.070 -0.447 -1.399) 2.538 4.990 ( 0.477 -4.323 2.088) 4.825 5.053 ( 0.155 -6.220 -0.649) 6.256 5.190 ( 0.079 -0.797 1.998) 2.153 5.242 ( 1.659 -2.418 -1.416) 3.257 5.310 ( 0.020 0.674 0.660) 0.944 5.353 ( -1.896 -2.862 -1.910) 3.929 5.412 ( -1.057 0.913 1.585) 2.113 5.455 ( -0.767 -1.201 -1.765) 2.269 5.582 ( 7.912 -4.912 1.084) 9.376 5.661 ( -0.046 -6.663 3.720) 7.631 5.899 ( -1.015 2.253 1.948) 3.147 5.955 ( -1.441 -2.071 -1.330) 2.853 6.088 ( -1.562 0.110 0.363) 1.608 6.139 ( -0.169 -1.510 -3.240) 3.579 6.571 ( -0.843 0.089 2.941) 3.060 6.632 ( -0.224 -1.322 -1.740) 2.196 6.647 ( -0.328 -5.520 2.465) 6.055 6.692 ( 2.570 -7.918 -1.226) 8.415 6.948 ( 1.070 -0.254 -0.089) 1.104 6.971 ( -0.187 -0.959 -0.263) 1.012 7.148 ( 0.331 -1.778 -0.520) 1.881 7.179 ( -0.059 -3.274 -2.160) 3.923 8.192 ( 0.828 -2.408 0.683) 2.636 8.268 ( -4.196 -6.539 -0.844) 7.816 8.506 ( 1.640 -2.146 -1.213) 2.961 8.524 ( -2.439 -3.270 0.368) 4.096 8.982 ( 2.533 4.400 5.683) 7.621 9.125 ( 2.892 -0.402 -0.941) 3.068 9.183 ( 4.966 -2.029 0.167) 5.367 9.236 ( 4.090 -2.260 -0.084) 4.674 9.563 ( 3.371 1.759 -0.882) 3.903 9.674 ( -5.096 1.636 2.156) 5.770 9.700 ( -0.750 -1.613 1.161) 2.124 9.846 ( -8.472 -3.580 -0.461) 9.209 10.006 ( 2.062 4.248 0.864) 4.800 10.111 ( 0.408 -0.059 0.536) 0.676 10.226 ( -1.483 1.045 -7.298) 7.520 10.250 ( -4.323 -0.432 -8.506) 9.551 10.603 ( 2.852 3.653 2.823) 5.426 10.665 ( 2.049 1.714 4.704) 5.410 10.734 ( 0.783 7.169 0.455) 7.226 10.822 ( -0.973 3.691 0.028) 3.817 19.443 ( -1.348 1.069 0.509) 1.794 19.503 ( -5.287 -1.155 -1.177) 5.538 19.837 ( 1.224 2.231 0.628) 2.621 19.915 ( -0.810 0.450 1.253) 1.558 19.983 ( -2.676 0.433 -5.883) 6.477 19.995 ( -0.320 3.687 -2.730) 4.599 20.103 ( -5.200 -5.033 2.418) 7.630 20.197 ( 2.848 -5.429 -5.523) 8.252 20.752 ( 10.003 2.151 14.792) 17.985 20.881 ( 10.583 -3.482 13.391) 17.420 21.207 ( -3.446 3.701 -6.960) 8.603 21.312 ( -1.558 -1.422 -6.610) 6.938 21.573 ( -1.899 1.323 2.534) 3.432 21.618 ( -0.329 0.557 1.937) 2.043 21.806 ( -1.234 -0.534 -4.177) 4.388 21.896 ( -2.479 -3.603 -4.348) 6.166 ======================= Grid point 108 (59/65) ======================= q-point: (-0.40 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -4.654 5.989 -1.067) 7.660 1.216 ( 1.865 5.208 2.539) 6.087 1.306 ( -4.279 0.435 4.072) 5.923 1.403 ( 1.598 -2.663 -1.084) 3.289 1.581 ( -2.932 4.574 -1.871) 5.746 1.605 ( 2.956 1.898 2.779) 4.479 1.640 ( -3.637 1.161 -1.510) 4.105 1.663 ( 1.113 4.458 -1.834) 4.947 1.673 ( 1.001 1.173 -3.311) 3.652 1.695 ( 2.006 0.684 -1.095) 2.386 1.864 ( 0.334 1.294 4.071) 4.285 1.905 ( 1.316 6.853 2.268) 7.337 1.928 ( 1.317 5.505 -4.732) 7.378 1.973 ( 4.112 -0.511 -2.806) 5.005 2.247 ( -2.556 -2.487 1.237) 3.775 2.256 ( 1.072 -3.603 3.393) 5.064 2.335 ( -4.415 -0.580 2.607) 5.160 2.367 ( -4.806 -4.857 0.452) 6.848 2.433 ( 2.810 0.784 -0.601) 2.979 2.453 ( 0.512 -0.550 -0.625) 0.977 2.528 ( -4.797 4.298 1.070) 6.529 2.561 ( -3.250 3.135 -0.115) 4.517 2.589 ( -2.312 -0.858 2.422) 3.457 2.680 ( 0.355 -4.295 1.944) 4.728 2.703 ( 3.393 0.736 0.656) 3.534 2.736 ( 3.055 2.267 -1.994) 4.295 2.819 ( 1.444 -4.387 1.903) 4.995 2.911 ( 3.947 -4.085 -4.558) 7.283 2.918 ( -2.627 -0.769 3.156) 4.178 2.968 ( -0.248 -0.933 0.646) 1.162 3.031 ( -0.509 0.871 -3.849) 3.979 3.045 ( 1.327 0.008 -2.451) 2.787 3.158 ( -0.541 4.393 2.578) 5.122 3.206 ( 2.726 4.622 -1.420) 5.551 3.383 ( -1.685 -2.638 1.247) 3.369 3.460 ( 3.669 -3.355 -3.111) 5.864 3.634 ( -0.384 11.898 2.861) 12.243 3.714 ( 3.281 9.622 -3.453) 10.736 3.931 ( -0.828 -1.810 1.418) 2.444 3.966 ( 0.565 0.802 -1.667) 1.934 4.091 ( 0.868 8.743 1.863) 8.981 4.113 ( 0.920 2.630 -1.950) 3.401 4.286 ( -2.322 6.655 1.170) 7.145 4.313 ( -0.417 2.933 -0.222) 2.971 4.403 ( -1.415 1.456 3.346) 3.914 4.494 ( 0.729 -2.661 -0.028) 2.759 4.559 ( -0.703 4.653 1.856) 5.059 4.652 ( 2.546 1.027 -1.955) 3.371 4.823 ( 0.466 1.534 -0.984) 1.881 4.836 ( 0.418 0.091 -2.370) 2.408 5.013 ( -0.485 -6.580 1.647) 6.800 5.039 ( -0.409 -6.785 -0.885) 6.855 5.178 ( -3.987 0.152 3.146) 5.081 5.230 ( -1.545 -0.342 -0.177) 1.593 5.288 ( -2.382 -2.988 1.173) 3.997 5.327 ( -0.479 -3.758 2.096) 4.330 5.434 ( 2.292 3.812 -1.492) 4.692 5.456 ( 1.944 -0.165 -1.534) 2.482 5.602 ( -6.944 -6.330 0.114) 9.397 5.693 ( 0.969 -6.542 0.842) 6.666 5.902 ( 0.081 1.346 2.635) 2.960 5.929 ( 0.162 -1.097 -0.327) 1.156 6.093 ( 1.492 0.500 0.508) 1.653 6.130 ( 2.079 -0.715 -3.097) 3.798 6.579 ( -0.869 -0.261 2.840) 2.981 6.618 ( 0.078 -0.779 -1.300) 1.518 6.647 ( -1.412 -4.634 1.827) 5.177 6.741 ( 4.482 -9.679 -4.391) 11.535 6.955 ( -0.973 -0.170 -0.587) 1.149 6.966 ( 0.543 -0.596 0.121) 0.815 7.148 ( -0.413 -2.481 -0.217) 2.524 7.163 ( 0.360 -2.775 -1.333) 3.099 8.199 ( -1.494 -2.841 0.261) 3.220 8.253 ( 3.850 -5.304 0.280) 6.560 8.489 ( -1.308 -1.402 0.336) 1.947 8.541 ( 2.843 -4.323 -1.243) 5.321 9.046 ( -1.109 3.881 5.095) 6.500 9.107 ( -2.654 3.595 -5.698) 7.241 9.212 ( -3.119 -2.261 1.851) 4.274 9.226 ( -3.556 -3.126 -2.015) 5.145 9.559 ( -2.729 2.977 -0.212) 4.044 9.681 ( 8.929 2.501 0.020) 9.272 9.732 ( -1.899 -4.097 -0.668) 4.565 9.826 ( 8.117 -3.489 2.067) 9.074 10.043 ( -4.547 2.043 1.096) 5.104 10.110 ( -1.247 -1.918 0.553) 2.354 10.146 ( 2.471 1.621 -2.340) 3.769 10.173 ( 1.629 0.553 -3.266) 3.692 10.637 ( -5.016 5.376 -0.046) 7.353 10.673 ( 0.876 5.341 3.750) 6.584 10.741 ( -4.682 2.900 0.657) 5.546 10.800 ( 1.493 2.680 0.882) 3.192 19.452 ( 0.642 0.398 -0.287) 0.809 19.477 ( 4.114 -0.664 1.106) 4.311 19.858 ( -1.783 0.356 0.207) 1.830 19.880 ( 0.066 0.233 0.243) 0.343 19.956 ( 0.506 3.731 0.701) 3.830 19.965 ( -0.599 4.569 -1.568) 4.867 20.077 ( -1.085 -3.507 4.986) 6.192 20.225 ( 6.267 -9.290 -7.711) 13.602 20.969 ( -3.373 2.015 4.075) 5.661 21.058 ( -1.310 2.724 -4.726) 5.610 21.107 ( -1.226 -1.557 4.103) 4.556 21.183 ( 0.561 -1.135 -3.905) 4.105 21.573 ( -1.132 2.632 3.567) 4.575 21.624 ( 1.049 1.422 0.252) 1.785 21.802 ( -0.929 -2.959 -1.163) 3.312 21.823 ( 1.428 -3.693 -0.711) 4.023 ======================= Grid point 109 (60/65) ======================= q-point: (-0.20 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -4.812 6.166 -0.202) 7.825 1.226 ( -2.316 -1.204 -0.287) 2.627 1.298 ( 0.081 7.260 4.625) 8.609 1.360 ( -2.709 -1.869 -4.753) 5.781 1.454 ( -7.779 -0.375 -6.027) 9.847 1.552 ( -2.988 0.216 -0.654) 3.066 1.652 ( 0.672 1.451 -1.376) 2.109 1.688 ( 1.406 2.650 -1.357) 3.292 1.694 ( 2.048 1.033 2.572) 3.446 1.718 ( 2.248 -0.305 -0.434) 2.310 1.859 ( 2.298 3.599 -1.128) 4.416 1.935 ( 3.161 5.597 0.088) 6.429 2.014 ( 3.018 5.592 2.955) 7.008 2.050 ( 2.492 -0.104 -0.833) 2.630 2.188 ( -5.358 -2.176 3.106) 6.564 2.246 ( -2.175 -1.191 -3.194) 4.043 2.284 ( -3.810 -2.808 2.512) 5.358 2.318 ( 1.117 -5.934 -0.890) 6.103 2.418 ( -1.908 3.747 -1.163) 4.362 2.446 ( -1.398 -0.125 1.197) 1.845 2.493 ( 0.039 2.331 0.825) 2.473 2.527 ( -1.055 2.199 0.129) 2.443 2.573 ( -1.022 -1.067 2.263) 2.703 2.682 ( -0.041 -0.752 -2.217) 2.341 2.734 ( 0.897 -0.364 3.451) 3.584 2.811 ( 2.697 -0.327 -0.102) 2.719 2.845 ( 0.574 -2.354 -0.835) 2.563 2.902 ( -0.315 -0.422 1.711) 1.790 2.942 ( 1.756 -3.414 -2.578) 4.624 2.959 ( -0.589 -1.261 -1.307) 1.910 2.984 ( -0.992 2.092 -2.938) 3.741 3.024 ( -1.376 -0.199 -2.477) 2.840 3.198 ( 1.402 3.810 4.139) 5.797 3.283 ( 5.485 4.201 -0.039) 6.910 3.367 ( -0.500 0.103 0.881) 1.018 3.498 ( 2.336 -1.753 -3.014) 4.197 3.685 ( 2.404 11.092 3.065) 11.756 3.747 ( 1.582 8.890 -1.399) 9.138 3.936 ( 0.454 -1.862 1.221) 2.273 3.971 ( 0.979 2.769 -1.087) 3.132 4.071 ( -2.688 9.919 -0.633) 10.296 4.109 ( -2.091 3.914 -0.971) 4.542 4.288 ( 1.424 9.545 3.360) 10.219 4.308 ( 0.895 3.103 0.690) 3.302 4.452 ( 2.522 4.465 1.583) 5.367 4.527 ( 2.635 -5.989 1.574) 6.730 4.557 ( 0.748 -0.163 -1.789) 1.946 4.695 ( 2.288 -0.195 0.763) 2.420 4.781 ( -4.540 -1.841 -1.734) 5.197 4.820 ( -0.298 1.017 -2.223) 2.463 5.009 ( 0.892 -4.757 -0.170) 4.843 5.046 ( 0.538 -6.787 1.475) 6.966 5.112 ( -4.388 -2.558 3.378) 6.100 5.209 ( -1.011 -2.795 -0.095) 2.973 5.257 ( -2.820 -1.904 3.697) 5.025 5.339 ( -1.442 -4.026 4.095) 5.921 5.457 ( -0.196 -2.352 -0.163) 2.366 5.465 ( -0.011 -0.992 -1.129) 1.503 5.487 ( -1.430 0.907 -3.195) 3.616 5.651 ( -3.073 -3.523 -1.832) 5.021 5.922 ( 0.045 0.214 0.969) 0.993 5.944 ( -0.066 -1.010 1.347) 1.685 6.131 ( 1.606 0.798 0.609) 1.894 6.160 ( 2.785 -0.173 -2.084) 3.482 6.583 ( -0.916 -1.080 2.879) 3.209 6.614 ( 0.418 0.013 -0.953) 1.041 6.630 ( -1.376 -3.346 0.770) 3.698 6.763 ( 2.343 -11.056 -7.518) 13.574 6.938 ( -0.028 -1.444 -0.479) 1.522 6.965 ( -0.607 -1.773 -0.061) 1.875 7.141 ( 0.088 -1.072 0.270) 1.109 7.166 ( 0.231 -1.893 -0.106) 1.910 8.225 ( 4.407 -0.572 -0.078) 4.445 8.331 ( 3.063 -6.339 0.931) 7.102 8.475 ( -0.628 0.514 0.339) 0.880 8.574 ( 0.950 -5.673 -1.312) 5.900 8.981 ( -3.591 3.281 -3.955) 6.269 9.027 ( -3.052 1.171 0.920) 3.396 9.105 ( -6.625 -2.649 -1.444) 7.279 9.137 ( -4.550 -4.508 -2.059) 6.728 9.544 ( 0.806 3.063 -0.889) 3.290 9.687 ( -1.834 -3.523 -3.512) 5.302 9.870 ( 6.631 4.812 1.137) 8.271 9.935 ( -0.592 4.893 1.962) 5.305 10.046 ( 10.872 -1.894 -0.539) 11.049 10.107 ( -0.031 -3.214 3.159) 4.507 10.194 ( 1.285 1.379 0.027) 1.885 10.236 ( 3.031 -2.200 5.173) 6.386 10.560 ( -2.179 3.368 1.364) 4.237 10.629 ( -5.097 0.734 -1.183) 5.284 10.676 ( -3.616 8.344 2.608) 9.460 10.808 ( -2.195 2.340 0.450) 3.240 19.519 ( 6.052 2.914 0.609) 6.744 19.593 ( 5.433 0.356 2.266) 5.898 19.828 ( 0.517 3.344 -0.112) 3.386 19.929 ( 0.353 0.972 5.875) 5.965 19.931 ( -0.351 2.154 0.185) 2.190 19.974 ( -0.356 3.322 1.178) 3.543 20.106 ( 0.070 -0.351 2.988) 3.010 20.319 ( 8.977 -10.645 -6.535) 15.382 20.708 ( -12.560 -1.885 -13.119) 18.260 20.788 ( -14.388 -4.154 -12.203) 19.318 21.213 ( 4.677 2.336 4.409) 6.839 21.269 ( 1.662 -0.404 3.910) 4.268 21.581 ( -0.420 2.486 2.736) 3.721 21.649 ( 0.325 -0.312 0.006) 0.450 21.805 ( 2.586 0.721 2.477) 3.653 21.888 ( 1.864 -3.070 3.509) 5.021 ======================= Grid point 110 (61/65) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.856 -3.766 0.623) 3.912 1.107 ( -0.856 3.766 0.623) 3.912 1.213 ( -3.343 -1.506 -4.756) 6.005 1.213 ( -3.343 1.506 -4.756) 6.005 1.516 ( 0.788 -3.070 2.174) 3.844 1.516 ( 0.788 3.070 2.174) 3.844 1.672 ( 0.250 -1.171 -1.446) 1.877 1.672 ( 0.250 1.171 -1.446) 1.877 1.763 ( 1.096 -0.738 0.027) 1.322 1.763 ( 1.096 0.738 0.027) 1.322 2.011 ( -1.954 -0.299 1.837) 2.699 2.011 ( -1.954 0.299 1.837) 2.699 2.075 ( 0.442 -1.754 -0.214) 1.822 2.075 ( 0.442 1.754 -0.214) 1.822 2.136 ( -0.496 -5.523 2.025) 5.904 2.136 ( -0.496 5.523 2.025) 5.904 2.214 ( 0.971 -3.353 -3.421) 4.888 2.214 ( 0.971 3.353 -3.421) 4.888 2.424 ( -0.896 -0.199 0.938) 1.312 2.424 ( -0.896 0.199 0.938) 1.312 2.518 ( -0.386 -1.169 0.633) 1.385 2.518 ( -0.386 1.169 0.633) 1.385 2.638 ( -0.470 -3.683 0.907) 3.822 2.638 ( -0.470 3.683 0.907) 3.822 2.792 ( 1.332 -3.683 -0.456) 3.943 2.792 ( 1.332 3.683 -0.456) 3.943 2.861 ( -0.340 -2.302 -1.779) 2.929 2.861 ( -0.340 2.302 -1.779) 2.929 2.936 ( 1.395 -0.166 -1.268) 1.893 2.936 ( 1.395 0.166 -1.268) 1.893 2.977 ( -1.091 -0.455 -0.937) 1.508 2.977 ( -1.091 0.455 -0.937) 1.508 3.314 ( -0.123 -2.515 2.940) 3.871 3.314 ( -0.123 2.515 2.940) 3.871 3.486 ( 1.657 -2.131 -0.923) 2.853 3.486 ( 1.657 2.131 -0.923) 2.853 3.856 ( 0.347 -2.744 0.757) 2.868 3.856 ( 0.347 2.744 0.757) 2.868 3.931 ( 0.420 -4.120 -1.998) 4.598 3.931 ( 0.420 4.120 -1.998) 4.598 4.174 ( -1.654 -2.415 0.683) 3.006 4.174 ( -1.654 2.415 0.683) 3.006 4.372 ( -0.385 -3.042 0.956) 3.212 4.372 ( -0.385 3.042 0.956) 3.212 4.494 ( 0.336 -1.693 -0.488) 1.793 4.494 ( 0.336 1.693 -0.488) 1.793 4.668 ( 1.022 -1.160 1.161) 1.933 4.668 ( 1.022 1.160 1.161) 1.933 4.845 ( -0.725 -6.008 1.144) 6.159 4.845 ( -0.725 6.008 1.144) 6.159 4.914 ( 0.729 -4.957 -1.137) 5.138 4.914 ( 0.729 4.957 -1.137) 5.138 5.068 ( -1.361 -2.464 1.791) 3.336 5.068 ( -1.361 2.464 1.791) 3.336 5.292 ( 0.903 -1.727 5.452) 5.790 5.292 ( 0.903 1.727 5.452) 5.790 5.416 ( -0.550 -0.723 1.220) 1.521 5.416 ( -0.550 0.723 1.220) 1.521 5.541 ( 0.141 -3.098 -5.758) 6.540 5.541 ( 0.141 3.098 -5.758) 6.540 5.926 ( -0.822 -1.499 1.814) 2.493 5.926 ( -0.822 1.499 1.814) 2.493 6.169 ( 0.704 -1.034 -2.209) 2.538 6.169 ( 0.704 1.034 -2.209) 2.538 6.569 ( -0.117 -1.573 -0.283) 1.603 6.569 ( -0.117 1.574 -0.283) 1.603 6.625 ( -0.363 -1.727 -0.604) 1.865 6.625 ( -0.363 1.727 -0.604) 1.865 6.924 ( 0.080 -0.281 -0.436) 0.525 6.924 ( 0.080 0.281 -0.436) 0.525 7.149 ( 0.525 -0.694 -0.336) 0.932 7.149 ( 0.525 0.694 -0.336) 0.932 8.302 ( 0.198 -0.602 -0.061) 0.636 8.302 ( 0.198 0.602 -0.061) 0.636 8.491 ( 0.207 -0.812 -0.601) 1.031 8.491 ( 0.207 0.812 -0.601) 1.031 8.964 ( -1.452 -0.218 -1.017) 1.786 8.964 ( -1.452 0.218 -1.017) 1.786 9.004 ( 0.447 -0.956 -1.484) 1.822 9.004 ( 0.447 0.956 -1.484) 1.822 9.592 ( -0.335 -1.350 -1.794) 2.270 9.592 ( -0.335 1.350 -1.794) 2.270 10.004 ( -3.001 -6.400 5.617) 9.028 10.004 ( -3.001 6.400 5.617) 9.028 10.111 ( 2.492 -4.451 -4.291) 6.666 10.111 ( 2.492 4.451 -4.291) 6.666 10.283 ( 3.857 -0.641 1.092) 4.060 10.283 ( 3.857 0.641 1.092) 4.060 10.600 ( -0.034 -1.059 3.378) 3.541 10.600 ( -0.034 1.059 3.378) 3.541 10.734 ( -2.209 -1.906 0.265) 2.930 10.734 ( -2.209 1.906 0.265) 2.930 19.678 ( 0.085 -0.850 2.218) 2.377 19.678 ( 0.085 0.850 2.218) 2.377 19.931 ( -0.835 -0.597 -1.409) 1.743 19.931 ( -0.835 0.597 -1.409) 1.743 20.037 ( 5.762 -1.801 7.165) 9.369 20.037 ( 5.762 1.801 7.165) 9.369 20.231 ( 3.934 -9.337 -0.844) 10.167 20.231 ( 3.934 9.337 -0.844) 10.167 20.349 ( -11.010 -3.387 -11.615) 16.358 20.349 ( -11.010 3.387 -11.615) 16.358 21.304 ( 1.564 -0.599 0.131) 1.680 21.304 ( 1.564 0.599 0.131) 1.680 21.625 ( -1.149 -1.116 1.801) 2.411 21.625 ( -1.149 1.116 1.801) 2.411 21.908 ( 1.654 -0.757 1.626) 2.440 21.908 ( 1.654 0.757 1.626) 2.440 ======================= Grid point 112 (62/65) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 3.225 -3.081 0.770) 4.526 1.149 ( 3.225 3.081 0.770) 4.526 1.219 ( 3.849 -1.929 5.380) 6.891 1.219 ( 3.849 1.929 5.380) 6.891 1.533 ( 0.924 -1.325 -0.067) 1.617 1.533 ( 0.924 1.325 -0.067) 1.617 1.678 ( 0.879 -1.616 -1.102) 2.145 1.678 ( 0.879 1.616 -1.102) 2.145 1.760 ( -0.380 -1.039 -2.076) 2.353 1.760 ( -0.380 1.039 -2.076) 2.353 1.910 ( -6.585 -2.483 0.905) 7.096 1.910 ( -6.585 2.483 0.905) 7.096 2.065 ( -2.375 -3.124 2.273) 4.535 2.065 ( -2.375 3.124 2.273) 4.535 2.202 ( 4.160 -2.974 0.566) 5.145 2.202 ( 4.160 2.974 0.566) 5.145 2.246 ( 4.162 -4.238 -2.311) 6.373 2.246 ( 4.162 4.238 -2.311) 6.373 2.425 ( -0.412 -1.637 1.916) 2.554 2.425 ( -0.412 1.637 1.916) 2.554 2.550 ( 2.892 -3.040 0.986) 4.310 2.550 ( 2.892 3.040 0.986) 4.310 2.612 ( -2.720 -2.611 1.562) 4.081 2.612 ( -2.720 2.611 1.562) 4.081 2.792 ( -3.110 -0.376 0.957) 3.275 2.792 ( -3.110 0.376 0.957) 3.275 2.818 ( 0.077 -0.213 -3.605) 3.612 2.818 ( 0.077 0.213 -3.605) 3.612 2.950 ( -0.387 -0.842 0.792) 1.219 2.950 ( -0.387 0.842 0.792) 1.219 2.984 ( 2.804 -1.059 -1.287) 3.262 2.984 ( 2.804 1.059 -1.287) 3.262 3.304 ( -2.654 -1.540 0.968) 3.218 3.304 ( -2.654 1.540 0.968) 3.218 3.461 ( -1.775 -3.262 -3.537) 5.128 3.461 ( -1.775 3.262 -3.537) 5.128 3.867 ( -0.476 -5.856 -0.347) 5.886 3.867 ( -0.476 5.856 -0.347) 5.886 3.889 ( -1.972 -6.515 -1.124) 6.899 3.889 ( -1.972 6.515 -1.124) 6.899 4.167 ( -0.458 -5.216 1.792) 5.535 4.167 ( -0.458 5.216 1.792) 5.535 4.379 ( -0.112 -2.599 1.002) 2.787 4.379 ( -0.112 2.599 1.002) 2.787 4.481 ( -2.039 -2.381 -0.319) 3.151 4.481 ( -2.039 2.381 -0.319) 3.151 4.643 ( -0.473 -4.050 -0.177) 4.081 4.643 ( -0.473 4.050 -0.177) 4.081 4.891 ( 1.883 -2.089 0.145) 2.816 4.891 ( 1.883 2.089 0.145) 2.816 4.920 ( 0.894 -2.263 -0.640) 2.516 4.920 ( 0.894 2.262 -0.640) 2.516 5.097 ( 2.999 -2.212 1.874) 4.171 5.097 ( 2.999 2.212 1.874) 4.171 5.344 ( -0.476 -2.290 1.827) 2.968 5.344 ( -0.476 2.290 1.827) 2.968 5.432 ( 2.255 -1.543 0.276) 2.747 5.432 ( 2.255 1.543 0.276) 2.747 5.503 ( -0.005 -1.935 -1.983) 2.770 5.503 ( -0.005 1.935 -1.983) 2.770 5.930 ( -0.373 -1.865 1.856) 2.657 5.930 ( -0.373 1.865 1.856) 2.657 6.145 ( -1.239 -1.262 -2.080) 2.730 6.145 ( -1.239 1.262 -2.080) 2.730 6.569 ( 0.117 -0.486 0.314) 0.590 6.569 ( 0.117 0.486 0.314) 0.590 6.612 ( -0.749 -1.836 0.382) 2.019 6.612 ( -0.749 1.836 0.382) 2.019 6.934 ( 1.189 -0.939 -0.235) 1.533 6.934 ( 1.189 0.939 -0.235) 1.533 7.148 ( -0.047 -1.054 -1.061) 1.496 7.148 ( -0.047 1.054 -1.061) 1.496 8.246 ( -4.181 -3.242 -0.246) 5.297 8.246 ( -4.181 3.242 -0.246) 5.297 8.501 ( 0.228 -1.267 -0.487) 1.377 8.501 ( 0.228 1.267 -0.487) 1.377 8.976 ( 2.535 -3.792 2.574) 5.237 8.976 ( 2.535 3.792 2.574) 5.237 9.076 ( 6.961 -1.269 -1.114) 7.163 9.076 ( 6.961 1.269 -1.114) 7.163 9.583 ( 0.220 -1.519 0.245) 1.554 9.583 ( 0.220 1.519 0.245) 1.554 9.938 ( -8.193 -5.016 2.817) 10.011 9.938 ( -8.193 5.016 2.817) 10.011 10.089 ( -0.348 -3.267 -2.790) 4.311 10.089 ( -0.348 3.267 -2.790) 4.311 10.319 ( 1.021 -1.296 -5.988) 6.211 10.319 ( 1.021 1.296 -5.988) 6.211 10.589 ( -0.415 -0.702 2.405) 2.539 10.589 ( -0.415 0.702 2.405) 2.539 10.793 ( 3.891 -2.690 2.591) 5.394 10.793 ( 3.891 2.690 2.591) 5.394 19.597 ( -7.919 -3.602 0.208) 8.702 19.597 ( -7.919 3.602 0.208) 8.702 19.900 ( -1.485 -2.946 0.660) 3.364 19.900 ( -1.485 2.946 0.660) 3.364 20.064 ( -1.547 -1.388 -7.564) 7.845 20.064 ( -1.547 1.388 -7.564) 7.845 20.175 ( -3.096 -3.602 -1.784) 5.073 20.175 ( -3.096 3.602 -1.784) 5.073 20.457 ( 13.751 -5.092 11.465) 18.613 20.457 ( 13.751 5.092 11.465) 18.613 21.318 ( 0.854 -1.545 -2.801) 3.310 21.318 ( 0.854 1.545 -2.801) 3.310 21.610 ( -1.954 -0.352 2.390) 3.107 21.610 ( -1.954 0.352 2.390) 3.107 21.907 ( -1.273 -1.549 -2.775) 3.424 21.907 ( -1.273 1.549 -2.775) 3.424 ======================= Grid point 114 (63/65) ======================= q-point: ( 0.40 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.195 -3.410 2.375) 5.242 1.225 ( 3.195 3.410 2.375) 5.242 1.323 ( 0.443 -2.002 4.374) 4.831 1.323 ( 0.443 2.002 4.374) 4.831 1.581 ( 2.901 -2.982 0.853) 4.247 1.581 ( 2.901 2.982 0.853) 4.247 1.688 ( 1.247 -3.098 0.121) 3.342 1.688 ( 1.247 3.098 0.121) 3.342 1.731 ( 0.296 -1.559 -3.059) 3.446 1.731 ( 0.296 1.559 -3.059) 3.446 1.843 ( -0.937 -0.449 1.496) 1.821 1.843 ( -0.937 0.449 1.496) 1.821 2.038 ( -1.839 -4.482 0.882) 4.924 2.038 ( -1.839 4.482 0.882) 4.924 2.223 ( -1.058 -3.829 -0.849) 4.062 2.223 ( -1.058 3.829 -0.849) 4.062 2.339 ( 5.641 -2.884 -0.823) 6.389 2.339 ( 5.641 2.884 -0.823) 6.389 2.412 ( -2.622 -0.627 1.715) 3.195 2.412 ( -2.622 0.627 1.715) 3.195 2.590 ( -1.332 -1.108 2.366) 2.933 2.590 ( -1.332 1.108 2.366) 2.933 2.624 ( 4.273 -3.409 0.791) 5.523 2.624 ( 4.273 3.409 0.791) 5.523 2.701 ( -6.726 -2.562 2.254) 7.542 2.701 ( -6.726 2.562 2.254) 7.542 2.815 ( 1.812 -1.877 -3.441) 4.318 2.815 ( 1.812 1.877 -3.441) 4.318 2.947 ( -1.215 -1.193 2.260) 2.830 2.947 ( -1.215 1.193 2.260) 2.830 3.027 ( 2.927 -0.689 -2.437) 3.870 3.027 ( 2.927 0.689 -2.437) 3.870 3.252 ( -2.546 -0.737 0.681) 2.737 3.252 ( -2.546 0.737 0.681) 2.737 3.397 ( -1.039 -1.551 -4.516) 4.887 3.397 ( -1.039 1.551 -4.516) 4.887 3.817 ( -1.799 -1.561 -1.033) 2.596 3.817 ( -1.799 1.561 -1.033) 2.596 3.884 ( 0.298 -0.509 -0.549) 0.806 3.884 ( 0.298 0.509 -0.549) 0.806 4.174 ( 0.081 -3.119 1.051) 3.292 4.174 ( 0.081 3.119 1.051) 3.292 4.352 ( -2.136 -1.328 -0.807) 2.641 4.352 ( -2.136 1.328 -0.807) 2.642 4.458 ( -0.167 -1.630 0.392) 1.684 4.458 ( -0.167 1.630 0.392) 1.684 4.663 ( 0.922 -4.695 1.179) 4.928 4.663 ( 0.922 4.695 1.179) 4.928 4.886 ( -0.753 -6.696 -0.406) 6.750 4.886 ( -0.753 6.696 -0.406) 6.750 4.939 ( 0.485 -4.129 -0.589) 4.198 4.939 ( 0.485 4.129 -0.589) 4.198 5.177 ( 2.838 -1.478 1.760) 3.652 5.177 ( 2.838 1.478 1.760) 3.652 5.310 ( -3.051 -0.141 0.650) 3.123 5.310 ( -3.051 0.141 0.650) 3.123 5.483 ( 2.879 -3.502 -0.838) 4.610 5.483 ( 2.879 3.502 -0.838) 4.610 5.516 ( 0.980 -5.643 0.885) 5.795 5.516 ( 0.980 5.643 0.885) 5.795 5.929 ( -1.282 -1.037 1.502) 2.231 5.929 ( -1.282 1.037 1.502) 2.231 6.109 ( -0.222 -1.653 -2.284) 2.828 6.109 ( -0.222 1.653 -2.284) 2.828 6.576 ( -0.056 -0.977 1.111) 1.480 6.576 ( -0.056 0.977 1.111) 1.480 6.608 ( 0.231 -0.540 0.138) 0.603 6.608 ( 0.231 0.540 0.138) 0.603 6.955 ( 0.921 -0.795 -0.117) 1.222 6.955 ( 0.921 0.795 -0.117) 1.222 7.135 ( -0.166 -0.825 -1.513) 1.732 7.135 ( -0.166 0.825 -1.513) 1.732 8.187 ( -1.665 -1.901 -0.034) 2.528 8.187 ( -1.665 1.901 -0.034) 2.528 8.489 ( -0.521 -0.387 -0.505) 0.822 8.489 ( -0.521 0.387 -0.505) 0.822 9.069 ( 2.825 -4.185 5.212) 7.257 9.069 ( 2.825 4.185 5.212) 7.257 9.195 ( 5.448 -1.832 -1.846) 6.037 9.195 ( 5.448 1.832 -1.846) 6.037 9.614 ( 3.013 -3.436 1.285) 4.747 9.614 ( 3.013 3.436 1.285) 4.747 9.767 ( -9.249 -4.339 -1.026) 10.267 9.767 ( -9.249 4.339 -1.026) 10.267 10.079 ( 0.732 -2.952 -0.128) 3.044 10.079 ( 0.732 2.952 -0.128) 3.044 10.242 ( -2.415 -0.585 -7.779) 8.166 10.242 ( -2.415 0.585 -7.779) 8.166 10.659 ( 3.430 -1.911 4.717) 6.137 10.659 ( 3.430 1.911 4.717) 6.137 10.833 ( -1.007 -2.488 -0.087) 2.685 10.833 ( -1.007 2.488 -0.087) 2.685 19.473 ( -4.032 -1.767 -0.125) 4.404 19.473 ( -4.032 1.767 -0.125) 4.404 19.884 ( -0.638 -2.600 -0.205) 2.685 19.884 ( -0.638 2.600 -0.205) 2.685 20.002 ( -0.920 -1.560 -1.623) 2.432 20.002 ( -0.920 1.560 -1.623) 2.432 20.109 ( -1.234 -3.737 -3.988) 5.603 20.109 ( -1.234 3.737 -3.988) 5.603 20.811 ( 11.492 -3.549 14.879) 19.132 20.811 ( 11.492 3.549 14.879) 19.132 21.272 ( -2.566 -2.735 -6.814) 7.777 21.272 ( -2.566 2.735 -6.814) 7.777 21.603 ( -0.901 -1.578 3.492) 3.937 21.603 ( -0.901 1.578 3.492) 3.937 21.831 ( -2.536 -2.745 -5.580) 6.716 21.831 ( -2.536 2.745 -5.580) 6.716 ======================= Grid point 116 (64/65) ======================= q-point: (-0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -2.770 -1.814 0.276) 3.323 1.253 ( -2.770 1.814 0.276) 3.323 1.342 ( 1.174 -3.368 2.332) 4.261 1.342 ( 1.174 3.368 2.332) 4.261 1.618 ( -2.057 -0.508 -0.313) 2.142 1.618 ( -2.057 0.508 -0.313) 2.142 1.656 ( 0.032 -1.478 -1.581) 2.164 1.656 ( 0.032 1.478 -1.581) 2.164 1.732 ( -0.394 -0.496 -1.698) 1.813 1.732 ( -0.394 0.496 -1.698) 1.813 1.894 ( 3.052 -2.836 -1.028) 4.292 1.894 ( 3.052 2.836 -1.028) 4.292 2.025 ( 1.665 -0.796 0.301) 1.870 2.025 ( 1.665 0.796 0.301) 1.870 2.214 ( 0.834 -0.544 0.958) 1.382 2.214 ( 0.834 0.544 0.958) 1.382 2.300 ( -7.405 -1.586 2.454) 7.960 2.300 ( -7.405 1.586 2.454) 7.960 2.453 ( 3.215 -1.191 -1.795) 3.870 2.453 ( 3.215 1.191 -1.795) 3.870 2.576 ( -2.662 -2.011 3.088) 4.546 2.576 ( -2.662 2.011 3.088) 4.546 2.607 ( -3.309 -1.677 2.216) 4.321 2.607 ( -3.309 1.677 2.216) 4.321 2.734 ( 6.502 -2.501 -0.256) 6.971 2.734 ( 6.502 2.501 -0.256) 6.971 2.808 ( -0.397 -4.095 -2.752) 4.950 2.808 ( -0.397 4.095 -2.752) 4.950 2.944 ( -0.863 -1.553 2.055) 2.716 2.944 ( -0.863 1.553 2.055) 2.716 3.043 ( 0.979 -0.318 -3.431) 3.582 3.043 ( 0.979 0.318 -3.431) 3.582 3.240 ( 0.046 -2.949 2.071) 3.604 3.240 ( 0.046 2.949 2.071) 3.604 3.375 ( 1.977 -3.878 -2.631) 5.086 3.375 ( 1.977 3.878 -2.631) 5.086 3.809 ( 1.502 -4.311 -0.452) 4.587 3.809 ( 1.502 4.311 -0.452) 4.587 3.886 ( 0.682 -3.961 -0.741) 4.087 3.886 ( 0.682 3.961 -0.741) 4.087 4.191 ( 1.316 -1.090 -0.307) 1.736 4.191 ( 1.316 1.090 -0.307) 1.736 4.341 ( 1.805 -1.531 -0.044) 2.368 4.341 ( 1.805 1.531 -0.044) 2.368 4.448 ( -1.640 -1.382 1.072) 2.398 4.448 ( -1.640 1.382 1.072) 2.398 4.668 ( -1.585 -3.748 0.939) 4.177 4.668 ( -1.585 3.748 0.939) 4.177 4.873 ( -0.795 -2.750 0.863) 2.990 4.873 ( -0.795 2.750 0.863) 2.990 4.930 ( -0.639 -1.177 0.011) 1.339 4.930 ( -0.639 1.177 0.011) 1.339 5.193 ( -2.764 -2.597 0.558) 3.834 5.193 ( -2.764 2.597 0.558) 3.834 5.265 ( -2.530 -1.709 3.410) 4.577 5.265 ( -2.530 1.709 3.410) 4.577 5.490 ( -1.998 -4.199 -0.577) 4.686 5.490 ( -1.998 4.199 -0.577) 4.686 5.552 ( 3.099 -7.157 -2.182) 8.099 5.552 ( 3.099 7.157 -2.182) 8.099 5.918 ( -0.996 -0.389 2.311) 2.546 5.918 ( -0.996 0.389 2.311) 2.546 6.115 ( 2.737 -1.199 -2.615) 3.971 6.115 ( 2.737 1.199 -2.615) 3.971 6.580 ( -0.356 -2.253 0.803) 2.418 6.580 ( -0.356 2.253 0.803) 2.418 6.619 ( 1.050 -1.640 -0.802) 2.106 6.619 ( 1.050 1.640 -0.802) 2.106 6.959 ( -0.402 -0.301 -0.421) 0.656 6.959 ( -0.402 0.301 -0.421) 0.656 7.126 ( 0.411 -0.552 -0.889) 1.124 7.126 ( 0.411 0.552 -0.889) 1.124 8.186 ( 1.618 -1.468 -0.013) 2.185 8.186 ( 1.618 1.468 -0.013) 2.185 8.488 ( 0.764 -1.264 -0.381) 1.525 8.488 ( 0.764 1.264 -0.381) 1.525 9.119 ( -1.363 -3.009 2.700) 4.267 9.119 ( -1.363 3.009 2.700) 4.267 9.190 ( -4.325 -1.337 -3.163) 5.522 9.190 ( -4.325 1.337 -3.163) 5.522 9.637 ( -2.430 -4.820 -1.286) 5.549 9.637 ( -2.430 4.820 -1.286) 5.549 9.748 ( 9.816 -4.035 1.618) 10.736 9.748 ( 9.816 4.035 1.618) 10.736 10.077 ( -3.473 -1.545 1.001) 3.931 10.077 ( -3.473 1.545 1.001) 3.931 10.171 ( 1.766 -0.767 -2.939) 3.513 10.171 ( 1.766 0.767 -2.939) 3.513 10.707 ( -3.772 -1.675 1.473) 4.382 10.707 ( -3.772 1.675 1.473) 4.382 10.800 ( -0.387 -2.466 1.710) 3.025 10.800 ( -0.387 2.466 1.710) 3.025 19.463 ( 2.729 -0.712 0.661) 2.897 19.463 ( 2.729 0.712 0.661) 2.897 19.871 ( -0.233 -0.883 -0.145) 0.924 19.871 ( -0.233 0.883 -0.145) 0.924 20.010 ( 0.549 -1.617 2.019) 2.644 20.010 ( 0.549 1.617 2.019) 2.644 20.079 ( 2.148 -5.332 -4.099) 7.060 20.079 ( 2.148 5.332 -4.099) 7.060 21.024 ( -5.923 -3.325 2.776) 7.338 21.024 ( -5.923 3.325 2.776) 7.338 21.146 ( 2.266 -2.746 -2.701) 4.469 21.146 ( 2.266 2.746 -2.701) 4.469 21.623 ( -0.564 -1.849 3.172) 3.714 21.623 ( -0.564 1.849 3.172) 3.714 21.776 ( 1.183 -0.802 -2.219) 2.640 21.776 ( 1.183 0.802 -2.219) 2.640 ======================= Grid point 118 (65/65) ======================= q-point: (-0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -4.440 -4.121 -1.360) 6.209 1.170 ( -4.440 4.121 -1.360) 6.209 1.347 ( -2.852 -0.858 -4.866) 5.705 1.347 ( -2.852 0.858 -4.866) 5.705 1.504 ( -3.901 -4.149 1.109) 5.802 1.504 ( -3.901 4.149 1.109) 5.802 1.685 ( -0.038 -1.511 -0.438) 1.573 1.685 ( -0.038 1.511 -0.438) 1.573 1.725 ( 1.837 -0.839 0.435) 2.066 1.725 ( 1.837 0.839 0.435) 2.066 1.945 ( 5.346 -4.328 -2.752) 7.408 1.945 ( 5.346 4.328 -2.752) 7.408 2.077 ( 1.393 -2.030 1.517) 2.892 2.077 ( 1.393 2.030 1.517) 2.892 2.178 ( -6.393 -4.331 2.556) 8.134 2.178 ( -6.393 4.331 2.556) 8.134 2.240 ( 0.476 -1.382 -1.613) 2.177 2.240 ( 0.476 1.382 -1.613) 2.177 2.449 ( -1.768 -0.571 -0.107) 1.861 2.449 ( -1.768 0.571 -0.107) 1.861 2.541 ( -2.780 -0.688 2.341) 3.699 2.541 ( -2.780 0.688 2.341) 3.699 2.618 ( 1.448 -4.533 0.795) 4.824 2.618 ( 1.448 4.533 0.795) 4.824 2.780 ( 0.048 -4.429 -1.468) 4.666 2.780 ( 0.048 4.429 -1.468) 4.666 2.836 ( 4.258 -2.802 -1.440) 5.297 2.836 ( 4.258 2.802 -1.440) 5.297 2.938 ( -0.814 -1.063 0.577) 1.458 2.938 ( -0.814 1.063 0.577) 1.458 3.015 ( -0.852 -1.042 -3.179) 3.452 3.015 ( -0.852 1.042 -3.179) 3.452 3.276 ( 1.071 -3.779 3.461) 5.236 3.276 ( 1.071 3.779 3.461) 5.236 3.426 ( 4.127 -4.985 -0.280) 6.478 3.426 ( 4.127 4.985 -0.280) 6.478 3.841 ( 0.994 -5.874 0.839) 6.016 3.841 ( 0.994 5.874 0.839) 6.016 3.907 ( 2.697 -6.761 -1.814) 7.502 3.907 ( 2.697 6.761 -1.814) 7.502 4.201 ( -0.158 -3.504 -1.115) 3.681 4.201 ( -0.158 3.504 -1.115) 3.681 4.379 ( -0.386 -5.348 0.838) 5.427 4.379 ( -0.386 5.348 0.838) 5.427 4.459 ( 3.147 -3.295 1.493) 4.795 4.459 ( 3.147 3.295 1.493) 4.795 4.632 ( -1.470 -6.841 0.845) 7.048 4.632 ( -1.470 6.841 0.845) 7.048 4.867 ( -1.151 -8.267 1.674) 8.513 4.867 ( -1.151 8.267 1.674) 8.513 4.924 ( -0.423 -7.714 -0.234) 7.729 4.924 ( -0.423 7.714 -0.234) 7.729 5.113 ( -4.504 -5.055 0.397) 6.782 5.113 ( -4.504 5.055 0.397) 6.782 5.265 ( -2.090 -2.284 6.028) 6.777 5.265 ( -2.090 2.284 6.028) 6.777 5.434 ( -2.269 -0.557 -0.407) 2.371 5.434 ( -2.269 0.557 -0.407) 2.371 5.569 ( 1.330 -4.764 -4.456) 6.657 5.569 ( 1.330 4.764 -4.456) 6.657 5.926 ( -0.530 -0.633 2.145) 2.299 5.926 ( -0.530 0.633 2.145) 2.299 6.152 ( 2.883 -0.981 -2.508) 3.945 6.152 ( 2.883 0.981 -2.508) 3.945 6.576 ( -0.363 -2.612 -0.079) 2.639 6.576 ( -0.363 2.612 -0.079) 2.639 6.629 ( 0.721 -1.749 -1.258) 2.272 6.629 ( 0.721 1.749 -1.258) 2.272 6.938 ( -1.009 -0.915 -0.663) 1.515 6.938 ( -1.009 0.915 -0.663) 1.515 7.136 ( 0.904 -0.781 -0.110) 1.199 7.136 ( 0.904 0.781 -0.110) 1.199 8.244 ( 4.228 -2.617 -0.077) 4.973 8.244 ( 4.228 2.617 -0.077) 4.973 8.500 ( 0.264 -2.281 -0.348) 2.323 8.500 ( 0.264 2.281 -0.348) 2.323 9.046 ( -5.929 -2.879 -3.496) 7.460 9.046 ( -5.929 2.879 -3.496) 7.460 9.068 ( -4.259 -2.484 -0.566) 4.963 9.068 ( -4.259 2.484 -0.566) 4.963 9.613 ( 0.134 -3.856 -2.463) 4.577 9.613 ( 0.134 3.856 -2.463) 4.577 9.970 ( 9.746 -5.173 0.390) 11.041 9.970 ( 9.746 5.173 0.390) 11.041 10.027 ( -0.648 -4.488 3.184) 5.541 10.027 ( -0.648 4.488 3.184) 5.541 10.215 ( 1.641 -0.716 2.731) 3.266 10.215 ( 1.641 0.716 2.731) 3.266 10.613 ( -4.249 -1.954 0.333) 4.688 10.613 ( -4.249 1.954 0.333) 4.688 10.797 ( -2.935 -3.565 1.830) 4.967 10.797 ( -2.935 3.565 1.830) 4.967 19.572 ( 6.968 -2.244 2.108) 7.618 19.572 ( 6.968 2.244 2.108) 7.618 19.889 ( 1.548 -2.706 2.642) 4.086 19.889 ( 1.548 2.706 2.642) 4.086 19.999 ( -1.368 -1.626 -0.995) 2.346 19.999 ( -1.368 1.626 -0.995) 2.346 20.149 ( 5.470 -5.645 -0.264) 7.865 20.149 ( 5.470 5.645 -0.264) 7.865 20.717 ( -15.324 -2.592 -13.029) 20.280 20.717 ( -15.324 2.592 -13.029) 20.280 21.251 ( 2.848 -1.482 3.835) 5.002 21.251 ( 2.848 1.482 3.835) 5.002 21.626 ( -0.565 -1.934 1.478) 2.498 21.626 ( -0.565 1.934 1.478) 2.498 21.835 ( 3.413 -2.250 3.089) 5.124 21.835 ( 3.413 2.250 3.089) 5.124 =================== 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 3/21600 10.0 110.353 112.758 121.957 0.000 21.333 0.000 3/21600 20.0 20.128 20.000 23.709 0.000 3.673 0.000 3/21600 30.0 8.639 8.830 10.249 0.000 1.490 0.000 3/21600 40.0 5.115 5.341 6.052 0.000 0.829 0.000 3/21600 50.0 3.535 3.753 4.168 0.000 0.543 0.000 3/21600 60.0 2.673 2.876 3.143 0.000 0.391 0.000 3/21600 70.0 2.144 2.331 2.514 0.000 0.301 0.000 3/21600 80.0 1.791 1.962 2.095 0.000 0.243 0.000 3/21600 90.0 1.540 1.698 1.797 0.000 0.203 0.000 3/21600 100.0 1.354 1.499 1.576 0.000 0.174 0.000 3/21600 110.0 1.210 1.345 1.406 0.000 0.153 0.000 3/21600 120.0 1.096 1.221 1.272 0.000 0.136 0.000 3/21600 130.0 1.003 1.120 1.162 0.000 0.123 0.000 3/21600 140.0 0.925 1.036 1.072 0.000 0.113 0.000 3/21600 150.0 0.860 0.964 0.996 0.000 0.104 0.000 3/21600 160.0 0.805 0.903 0.931 0.000 0.097 0.000 3/21600 170.0 0.756 0.850 0.875 0.000 0.091 0.000 3/21600 180.0 0.714 0.803 0.826 0.000 0.087 0.000 3/21600 190.0 0.677 0.761 0.783 0.000 0.082 0.000 3/21600 200.0 0.644 0.724 0.745 0.000 0.079 0.000 3/21600 210.0 0.614 0.691 0.711 0.000 0.076 0.000 3/21600 220.0 0.587 0.661 0.680 0.000 0.073 0.000 3/21600 230.0 0.563 0.634 0.652 0.000 0.070 0.000 3/21600 240.0 0.540 0.609 0.627 0.000 0.068 0.000 3/21600 250.0 0.520 0.586 0.604 0.000 0.066 0.000 3/21600 260.0 0.501 0.565 0.583 0.000 0.064 0.000 3/21600 270.0 0.484 0.545 0.563 0.000 0.062 0.000 3/21600 280.0 0.468 0.527 0.545 0.000 0.061 0.000 3/21600 290.0 0.453 0.510 0.527 0.000 0.059 0.000 3/21600 300.0 0.439 0.494 0.512 0.000 0.058 0.000 3/21600 310.0 0.426 0.479 0.497 0.000 0.056 0.000 3/21600 320.0 0.413 0.465 0.483 0.000 0.055 0.000 3/21600 330.0 0.402 0.452 0.469 0.000 0.054 0.000 3/21600 340.0 0.391 0.440 0.457 0.000 0.053 0.000 3/21600 350.0 0.380 0.428 0.445 0.000 0.052 0.000 3/21600 360.0 0.370 0.417 0.434 0.000 0.051 0.000 3/21600 370.0 0.361 0.407 0.423 0.000 0.050 0.000 3/21600 380.0 0.352 0.397 0.413 0.000 0.049 0.000 3/21600 390.0 0.344 0.387 0.404 0.000 0.048 0.000 3/21600 400.0 0.336 0.378 0.394 0.000 0.047 0.000 3/21600 410.0 0.328 0.369 0.386 0.000 0.046 0.000 3/21600 420.0 0.321 0.361 0.377 0.000 0.045 0.000 3/21600 430.0 0.314 0.353 0.369 0.000 0.045 0.000 3/21600 440.0 0.307 0.346 0.362 0.000 0.044 0.000 3/21600 450.0 0.301 0.339 0.354 0.000 0.043 0.000 3/21600 460.0 0.295 0.332 0.347 0.000 0.042 0.000 3/21600 470.0 0.289 0.325 0.340 0.000 0.042 0.000 3/21600 480.0 0.283 0.319 0.334 0.000 0.041 0.000 3/21600 490.0 0.278 0.312 0.328 0.000 0.040 0.000 3/21600 500.0 0.272 0.307 0.322 0.000 0.040 0.000 3/21600 510.0 0.267 0.301 0.316 0.000 0.039 0.000 3/21600 520.0 0.263 0.295 0.310 0.000 0.038 0.000 3/21600 530.0 0.258 0.290 0.305 0.000 0.038 0.000 3/21600 540.0 0.253 0.285 0.299 0.000 0.037 0.000 3/21600 550.0 0.249 0.280 0.294 0.000 0.037 0.000 3/21600 560.0 0.245 0.275 0.289 0.000 0.036 0.000 3/21600 570.0 0.241 0.271 0.285 0.000 0.036 0.000 3/21600 580.0 0.237 0.266 0.280 0.000 0.035 0.000 3/21600 590.0 0.233 0.262 0.276 0.000 0.035 0.000 3/21600 600.0 0.229 0.258 0.271 0.000 0.034 0.000 3/21600 610.0 0.226 0.254 0.267 0.000 0.034 0.000 3/21600 620.0 0.222 0.250 0.263 0.000 0.033 0.000 3/21600 630.0 0.219 0.246 0.259 0.000 0.033 0.000 3/21600 640.0 0.215 0.242 0.255 0.000 0.032 0.000 3/21600 650.0 0.212 0.239 0.252 0.000 0.032 0.000 3/21600 660.0 0.209 0.235 0.248 0.000 0.032 0.000 3/21600 670.0 0.206 0.232 0.244 0.000 0.031 0.000 3/21600 680.0 0.203 0.229 0.241 0.000 0.031 0.000 3/21600 690.0 0.200 0.225 0.238 0.000 0.030 0.000 3/21600 700.0 0.198 0.222 0.235 0.000 0.030 0.000 3/21600 710.0 0.195 0.219 0.231 0.000 0.030 0.000 3/21600 720.0 0.192 0.216 0.228 0.000 0.029 0.000 3/21600 730.0 0.190 0.213 0.225 0.000 0.029 0.000 3/21600 740.0 0.187 0.211 0.222 0.000 0.029 0.000 3/21600 750.0 0.185 0.208 0.220 0.000 0.028 0.000 3/21600 760.0 0.183 0.205 0.217 0.000 0.028 0.000 3/21600 770.0 0.180 0.203 0.214 0.000 0.028 0.000 3/21600 780.0 0.178 0.200 0.211 0.000 0.027 0.000 3/21600 790.0 0.176 0.198 0.209 0.000 0.027 0.000 3/21600 800.0 0.174 0.195 0.206 0.000 0.027 0.000 3/21600 810.0 0.172 0.193 0.204 0.000 0.026 0.000 3/21600 820.0 0.170 0.191 0.202 0.000 0.026 0.000 3/21600 830.0 0.168 0.188 0.199 0.000 0.026 0.000 3/21600 840.0 0.166 0.186 0.197 0.000 0.026 0.000 3/21600 850.0 0.164 0.184 0.195 0.000 0.025 0.000 3/21600 860.0 0.162 0.182 0.193 0.000 0.025 0.000 3/21600 870.0 0.160 0.180 0.190 0.000 0.025 0.000 3/21600 880.0 0.158 0.178 0.188 0.000 0.024 0.000 3/21600 890.0 0.157 0.176 0.186 0.000 0.024 0.000 3/21600 900.0 0.155 0.174 0.184 0.000 0.024 0.000 3/21600 910.0 0.153 0.172 0.182 0.000 0.024 0.000 3/21600 920.0 0.152 0.170 0.180 0.000 0.024 0.000 3/21600 930.0 0.150 0.169 0.179 0.000 0.023 0.000 3/21600 940.0 0.149 0.167 0.177 0.000 0.023 0.000 3/21600 950.0 0.147 0.165 0.175 0.000 0.023 0.000 3/21600 960.0 0.145 0.163 0.173 0.000 0.023 0.000 3/21600 970.0 0.144 0.162 0.171 0.000 0.022 0.000 3/21600 980.0 0.143 0.160 0.170 0.000 0.022 0.000 3/21600 990.0 0.141 0.159 0.168 0.000 0.022 0.000 3/21600 1000.0 0.140 0.157 0.166 0.000 0.022 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m585.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:11:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|