----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:19:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.711007099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.945529129999999 Atomic positions (fractional): *1 Pr 0.50631636492168 0.25000000000000 0.42193974758455 140.908 2 Pr 0.00631636492168 0.25000000000000 0.07806025241545 140.908 3 Pr 0.49368363507832 0.75000000000000 0.57806025241545 140.908 4 Pr 0.99368363507832 0.75000000000000 0.92193974758455 140.908 *5 In 0.82833562745867 0.50751434260421 0.44476927109197 114.818 6 In 0.17166437254133 0.49248565739579 0.55523072890803 114.818 7 In 0.32833562745867 0.99248565739579 0.05523072890803 114.818 8 In 0.17166437254133 0.00751434260421 0.55523072890803 114.818 9 In 0.82833562745867 0.99248565739579 0.44476927109197 114.818 10 In 0.67166437254133 0.00751434260421 0.94476927109197 114.818 11 In 0.32833562745867 0.50751434260421 0.05523072890803 114.818 12 In 0.67166437254133 0.49248565739579 0.94476927109197 114.818 *13 Cl 0.50478047056510 0.25000000000000 0.07120528552141 35.453 *14 Cl 0.42426106831218 0.45484508227528 0.66966793084786 35.453 15 Cl 0.57573893168782 0.54515491772472 0.33033206915214 35.453 16 Cl 0.92426106831218 0.04515491772472 0.83033206915214 35.453 17 Cl 0.42426106831218 0.04515491772472 0.66966793084786 35.453 *18 Cl 0.21029020342555 0.75000000000000 0.83966646993451 35.453 19 Cl 0.92426106831218 0.45484508227528 0.83033206915214 35.453 20 Cl 0.57573893168782 0.95484508227528 0.33033206915214 35.453 *21 Cl 0.18880634298798 0.25000000000000 0.88309646137517 35.453 22 Cl 0.07573893168782 0.54515491772472 0.16966793084786 35.453 23 Cl 0.71029020342555 0.75000000000000 0.66033353006549 35.453 24 Cl 0.81119365701202 0.75000000000000 0.11690353862483 35.453 25 Cl 0.49521952943490 0.75000000000000 0.92879471447859 35.453 26 Cl 0.68880634298798 0.25000000000000 0.61690353862483 35.453 27 Cl 0.07573893168782 0.95484508227528 0.16966793084786 35.453 28 Cl 0.99521952943490 0.75000000000000 0.57120528552141 35.453 29 Cl 0.00478047056510 0.25000000000000 0.42879471447859 35.453 30 Cl 0.28970979657445 0.25000000000000 0.33966646993451 35.453 31 Cl 0.78970979657445 0.25000000000000 0.16033353006549 35.453 32 Cl 0.31119365701202 0.75000000000000 0.38309646137517 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.711007099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.945529129999999 Atomic positions (fractional): *1 Pr 0.50631636492168 0.25000000000000 0.42193974758455 140.908 > 1 2 Pr 0.00631636492168 0.25000000000000 0.07806025241545 140.908 > 2 3 Pr 0.49368363507832 0.75000000000000 0.57806025241545 140.908 > 3 4 Pr 0.99368363507832 0.75000000000000 0.92193974758455 140.908 > 4 *5 In 0.82833562745867 0.50751434260421 0.44476927109197 114.818 > 5 6 In 0.17166437254133 0.49248565739579 0.55523072890803 114.818 > 6 7 In 0.32833562745867 0.99248565739579 0.05523072890803 114.818 > 7 8 In 0.17166437254133 0.00751434260421 0.55523072890803 114.818 > 8 9 In 0.82833562745867 0.99248565739579 0.44476927109197 114.818 > 9 10 In 0.67166437254133 0.00751434260421 0.94476927109197 114.818 > 10 11 In 0.32833562745867 0.50751434260421 0.05523072890803 114.818 > 11 12 In 0.67166437254133 0.49248565739579 0.94476927109197 114.818 > 12 *13 Cl 0.50478047056510 0.25000000000000 0.07120528552141 35.453 > 13 *14 Cl 0.42426106831218 0.45484508227528 0.66966793084786 35.453 > 14 15 Cl 0.57573893168782 0.54515491772472 0.33033206915214 35.453 > 15 16 Cl 0.92426106831218 0.04515491772472 0.83033206915214 35.453 > 16 17 Cl 0.42426106831218 0.04515491772472 0.66966793084786 35.453 > 17 *18 Cl 0.21029020342555 0.75000000000000 0.83966646993451 35.453 > 18 19 Cl 0.92426106831218 0.45484508227528 0.83033206915214 35.453 > 19 20 Cl 0.57573893168782 0.95484508227528 0.33033206915214 35.453 > 20 *21 Cl 0.18880634298798 0.25000000000000 0.88309646137517 35.453 > 21 22 Cl 0.07573893168782 0.54515491772472 0.16966793084786 35.453 > 22 23 Cl 0.71029020342555 0.75000000000000 0.66033353006549 35.453 > 23 24 Cl 0.81119365701202 0.75000000000000 0.11690353862483 35.453 > 24 25 Cl 0.49521952943490 0.75000000000000 0.92879471447859 35.453 > 25 26 Cl 0.68880634298798 0.25000000000000 0.61690353862483 35.453 > 26 27 Cl 0.07573893168782 0.95484508227528 0.16966793084786 35.453 > 27 28 Cl 0.99521952943490 0.75000000000000 0.57120528552141 35.453 > 28 29 Cl 0.00478047056510 0.25000000000000 0.42879471447859 35.453 > 29 30 Cl 0.28970979657445 0.25000000000000 0.33966646993451 35.453 > 30 31 Cl 0.78970979657445 0.25000000000000 0.16033353006549 35.453 > 31 32 Cl 0.31119365701202 0.75000000000000 0.38309646137517 35.453 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.422014199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.891058259999998 Atomic positions (fractional): *1 Pr 0.50631636492168 0.12500000000000 0.21096987379227 140.908 > 1 2 Pr 0.50631636492168 0.62500000000000 0.21096987379227 140.908 > 1 3 Pr 0.50631636492168 0.12500000000000 0.71096987379227 140.908 > 1 4 Pr 0.50631636492168 0.62500000000000 0.71096987379227 140.908 > 1 5 Pr 0.00631636492168 0.12500000000000 0.03903012620773 140.908 > 2 6 Pr 0.00631636492168 0.62500000000000 0.03903012620773 140.908 > 2 7 Pr 0.00631636492168 0.12500000000000 0.53903012620773 140.908 > 2 8 Pr 0.00631636492168 0.62500000000000 0.53903012620773 140.908 > 2 9 Pr 0.49368363507832 0.37500000000000 0.28903012620773 140.908 > 3 10 Pr 0.49368363507832 0.87500000000000 0.28903012620773 140.908 > 3 11 Pr 0.49368363507832 0.37500000000000 0.78903012620773 140.908 > 3 12 Pr 0.49368363507832 0.87500000000000 0.78903012620773 140.908 > 3 13 Pr 0.99368363507832 0.37500000000000 0.46096987379227 140.908 > 4 14 Pr 0.99368363507832 0.87500000000000 0.46096987379227 140.908 > 4 15 Pr 0.99368363507832 0.37500000000000 0.96096987379227 140.908 > 4 16 Pr 0.99368363507832 0.87500000000000 0.96096987379227 140.908 > 4 *17 In 0.82833562745867 0.25375717130210 0.22238463554599 114.818 > 5 18 In 0.82833562745867 0.75375717130210 0.22238463554599 114.818 > 5 19 In 0.82833562745867 0.25375717130210 0.72238463554599 114.818 > 5 20 In 0.82833562745867 0.75375717130210 0.72238463554599 114.818 > 5 21 In 0.17166437254133 0.24624282869790 0.27761536445401 114.818 > 6 22 In 0.17166437254133 0.74624282869790 0.27761536445401 114.818 > 6 23 In 0.17166437254133 0.24624282869790 0.77761536445401 114.818 > 6 24 In 0.17166437254133 0.74624282869790 0.77761536445401 114.818 > 6 25 In 0.32833562745867 0.49624282869790 0.02761536445401 114.818 > 7 26 In 0.32833562745867 0.99624282869790 0.02761536445401 114.818 > 7 27 In 0.32833562745867 0.49624282869790 0.52761536445401 114.818 > 7 28 In 0.32833562745867 0.99624282869790 0.52761536445401 114.818 > 7 29 In 0.17166437254133 0.00375717130210 0.27761536445401 114.818 > 8 30 In 0.17166437254133 0.50375717130210 0.27761536445401 114.818 > 8 31 In 0.17166437254133 0.00375717130210 0.77761536445401 114.818 > 8 32 In 0.17166437254133 0.50375717130210 0.77761536445401 114.818 > 8 33 In 0.82833562745867 0.49624282869790 0.22238463554599 114.818 > 9 34 In 0.82833562745867 0.99624282869790 0.22238463554599 114.818 > 9 35 In 0.82833562745867 0.49624282869790 0.72238463554599 114.818 > 9 36 In 0.82833562745867 0.99624282869790 0.72238463554599 114.818 > 9 37 In 0.67166437254133 0.00375717130210 0.47238463554599 114.818 > 10 38 In 0.67166437254133 0.50375717130210 0.47238463554599 114.818 > 10 39 In 0.67166437254133 0.00375717130210 0.97238463554599 114.818 > 10 40 In 0.67166437254133 0.50375717130210 0.97238463554599 114.818 > 10 41 In 0.32833562745867 0.25375717130210 0.02761536445401 114.818 > 11 42 In 0.32833562745867 0.75375717130210 0.02761536445401 114.818 > 11 43 In 0.32833562745867 0.25375717130210 0.52761536445401 114.818 > 11 44 In 0.32833562745867 0.75375717130210 0.52761536445401 114.818 > 11 45 In 0.67166437254133 0.24624282869790 0.47238463554599 114.818 > 12 46 In 0.67166437254133 0.74624282869790 0.47238463554599 114.818 > 12 47 In 0.67166437254133 0.24624282869790 0.97238463554599 114.818 > 12 48 In 0.67166437254133 0.74624282869790 0.97238463554599 114.818 > 12 *49 Cl 0.50478047056510 0.12500000000000 0.03560264276071 35.453 > 13 50 Cl 0.50478047056510 0.62500000000000 0.03560264276071 35.453 > 13 51 Cl 0.50478047056510 0.12500000000000 0.53560264276071 35.453 > 13 52 Cl 0.50478047056510 0.62500000000000 0.53560264276071 35.453 > 13 *53 Cl 0.42426106831218 0.22742254113764 0.33483396542393 35.453 > 14 54 Cl 0.42426106831218 0.72742254113764 0.33483396542393 35.453 > 14 55 Cl 0.42426106831218 0.22742254113764 0.83483396542393 35.453 > 14 56 Cl 0.42426106831218 0.72742254113764 0.83483396542393 35.453 > 14 57 Cl 0.57573893168782 0.27257745886236 0.16516603457607 35.453 > 15 58 Cl 0.57573893168782 0.77257745886236 0.16516603457607 35.453 > 15 59 Cl 0.57573893168782 0.27257745886236 0.66516603457607 35.453 > 15 60 Cl 0.57573893168782 0.77257745886236 0.66516603457607 35.453 > 15 61 Cl 0.92426106831218 0.02257745886236 0.41516603457607 35.453 > 16 62 Cl 0.92426106831218 0.52257745886236 0.41516603457607 35.453 > 16 63 Cl 0.92426106831218 0.02257745886236 0.91516603457607 35.453 > 16 64 Cl 0.92426106831218 0.52257745886236 0.91516603457607 35.453 > 16 65 Cl 0.42426106831218 0.02257745886236 0.33483396542393 35.453 > 17 66 Cl 0.42426106831218 0.52257745886236 0.33483396542393 35.453 > 17 67 Cl 0.42426106831218 0.02257745886236 0.83483396542393 35.453 > 17 68 Cl 0.42426106831218 0.52257745886236 0.83483396542393 35.453 > 17 *69 Cl 0.21029020342555 0.37500000000000 0.41983323496725 35.453 > 18 70 Cl 0.21029020342555 0.87500000000000 0.41983323496725 35.453 > 18 71 Cl 0.21029020342555 0.37500000000000 0.91983323496725 35.453 > 18 72 Cl 0.21029020342555 0.87500000000000 0.91983323496725 35.453 > 18 73 Cl 0.92426106831218 0.22742254113764 0.41516603457607 35.453 > 19 74 Cl 0.92426106831218 0.72742254113764 0.41516603457607 35.453 > 19 75 Cl 0.92426106831218 0.22742254113764 0.91516603457607 35.453 > 19 76 Cl 0.92426106831218 0.72742254113764 0.91516603457607 35.453 > 19 77 Cl 0.57573893168782 0.47742254113764 0.16516603457607 35.453 > 20 78 Cl 0.57573893168782 0.97742254113764 0.16516603457607 35.453 > 20 79 Cl 0.57573893168782 0.47742254113764 0.66516603457607 35.453 > 20 80 Cl 0.57573893168782 0.97742254113764 0.66516603457607 35.453 > 20 *81 Cl 0.18880634298798 0.12500000000000 0.44154823068758 35.453 > 21 82 Cl 0.18880634298798 0.62500000000000 0.44154823068758 35.453 > 21 83 Cl 0.18880634298798 0.12500000000000 0.94154823068758 35.453 > 21 84 Cl 0.18880634298798 0.62500000000000 0.94154823068758 35.453 > 21 85 Cl 0.07573893168782 0.27257745886236 0.08483396542393 35.453 > 22 86 Cl 0.07573893168782 0.77257745886236 0.08483396542393 35.453 > 22 87 Cl 0.07573893168782 0.27257745886236 0.58483396542393 35.453 > 22 88 Cl 0.07573893168782 0.77257745886236 0.58483396542393 35.453 > 22 89 Cl 0.71029020342555 0.37500000000000 0.33016676503275 35.453 > 23 90 Cl 0.71029020342555 0.87500000000000 0.33016676503275 35.453 > 23 91 Cl 0.71029020342555 0.37500000000000 0.83016676503275 35.453 > 23 92 Cl 0.71029020342555 0.87500000000000 0.83016676503275 35.453 > 23 93 Cl 0.81119365701202 0.37500000000000 0.05845176931242 35.453 > 24 94 Cl 0.81119365701202 0.87500000000000 0.05845176931242 35.453 > 24 95 Cl 0.81119365701202 0.37500000000000 0.55845176931242 35.453 > 24 96 Cl 0.81119365701202 0.87500000000000 0.55845176931242 35.453 > 24 97 Cl 0.49521952943490 0.37500000000000 0.46439735723929 35.453 > 25 98 Cl 0.49521952943490 0.87500000000000 0.46439735723929 35.453 > 25 99 Cl 0.49521952943490 0.37500000000000 0.96439735723929 35.453 > 25 100 Cl 0.49521952943490 0.87500000000000 0.96439735723929 35.453 > 25 101 Cl 0.68880634298798 0.12500000000000 0.30845176931242 35.453 > 26 102 Cl 0.68880634298798 0.62500000000000 0.30845176931242 35.453 > 26 103 Cl 0.68880634298798 0.12500000000000 0.80845176931242 35.453 > 26 104 Cl 0.68880634298798 0.62500000000000 0.80845176931242 35.453 > 26 105 Cl 0.07573893168782 0.47742254113764 0.08483396542393 35.453 > 27 106 Cl 0.07573893168782 0.97742254113764 0.08483396542393 35.453 > 27 107 Cl 0.07573893168782 0.47742254113764 0.58483396542393 35.453 > 27 108 Cl 0.07573893168782 0.97742254113764 0.58483396542393 35.453 > 27 109 Cl 0.99521952943490 0.37500000000000 0.28560264276071 35.453 > 28 110 Cl 0.99521952943490 0.87500000000000 0.28560264276071 35.453 > 28 111 Cl 0.99521952943490 0.37500000000000 0.78560264276071 35.453 > 28 112 Cl 0.99521952943490 0.87500000000000 0.78560264276071 35.453 > 28 113 Cl 0.00478047056510 0.12500000000000 0.21439735723930 35.453 > 29 114 Cl 0.00478047056510 0.62500000000000 0.21439735723930 35.453 > 29 115 Cl 0.00478047056510 0.12500000000000 0.71439735723929 35.453 > 29 116 Cl 0.00478047056510 0.62500000000000 0.71439735723929 35.453 > 29 117 Cl 0.28970979657445 0.12500000000000 0.16983323496725 35.453 > 30 118 Cl 0.28970979657445 0.62500000000000 0.16983323496725 35.453 > 30 119 Cl 0.28970979657445 0.12500000000000 0.66983323496725 35.453 > 30 120 Cl 0.28970979657445 0.62500000000000 0.66983323496725 35.453 > 30 121 Cl 0.78970979657445 0.12500000000000 0.08016676503275 35.453 > 31 122 Cl 0.78970979657445 0.62500000000000 0.08016676503275 35.453 > 31 123 Cl 0.78970979657445 0.12500000000000 0.58016676503275 35.453 > 31 124 Cl 0.78970979657445 0.62500000000000 0.58016676503275 35.453 > 31 125 Cl 0.31119365701202 0.37500000000000 0.19154823068758 35.453 > 32 126 Cl 0.31119365701202 0.87500000000000 0.19154823068758 35.453 > 32 127 Cl 0.31119365701202 0.37500000000000 0.69154823068758 35.453 > 32 128 Cl 0.31119365701202 0.87500000000000 0.69154823068758 35.453 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8653168 0.0000000 0.0000000 0.0000000 5.0054113 0.0000000 0.0000000 0.0000000 4.6852480 -------------------------- Born effective charges -------------------------- 1 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 2 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 3 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 4 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 5 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 6 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 7 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 8 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 9 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 10 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 11 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 12 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 13 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 14 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 15 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 16 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 17 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 18 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 19 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 20 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 21 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 22 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 23 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 24 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 25 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 26 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 27 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 28 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 29 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 30 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 31 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 32 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.832 Solver_block: 200 / 480 - Time: 0.771 Solver_block: 300 / 480 - Time: 0.755 Solver_block: 400 / 480 - Time: 0.744 Solver_block: 480 / 480 - Time: 0.637 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.831 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:19:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:19:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.711007099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.945529129999999 Atomic positions (fractional): 1 Pr 0.50631636492168 0.25000000000000 0.42193974758455 140.908 2 Pr 0.00631636492168 0.25000000000000 0.07806025241545 140.908 3 Pr 0.49368363507832 0.75000000000000 0.57806025241545 140.908 4 Pr 0.99368363507832 0.75000000000000 0.92193974758455 140.908 5 In 0.82833562745867 0.50751434260421 0.44476927109197 114.818 6 In 0.17166437254133 0.49248565739579 0.55523072890803 114.818 7 In 0.32833562745867 0.99248565739579 0.05523072890803 114.818 8 In 0.17166437254133 0.00751434260421 0.55523072890803 114.818 9 In 0.82833562745867 0.99248565739579 0.44476927109197 114.818 10 In 0.67166437254133 0.00751434260421 0.94476927109197 114.818 11 In 0.32833562745867 0.50751434260421 0.05523072890803 114.818 12 In 0.67166437254133 0.49248565739579 0.94476927109197 114.818 13 Cl 0.50478047056510 0.25000000000000 0.07120528552141 35.453 14 Cl 0.42426106831218 0.45484508227528 0.66966793084786 35.453 15 Cl 0.57573893168782 0.54515491772472 0.33033206915214 35.453 16 Cl 0.92426106831218 0.04515491772472 0.83033206915214 35.453 17 Cl 0.42426106831218 0.04515491772472 0.66966793084786 35.453 18 Cl 0.21029020342555 0.75000000000000 0.83966646993451 35.453 19 Cl 0.92426106831218 0.45484508227528 0.83033206915214 35.453 20 Cl 0.57573893168782 0.95484508227528 0.33033206915214 35.453 21 Cl 0.18880634298798 0.25000000000000 0.88309646137517 35.453 22 Cl 0.07573893168782 0.54515491772472 0.16966793084786 35.453 23 Cl 0.71029020342555 0.75000000000000 0.66033353006549 35.453 24 Cl 0.81119365701202 0.75000000000000 0.11690353862483 35.453 25 Cl 0.49521952943490 0.75000000000000 0.92879471447859 35.453 26 Cl 0.68880634298798 0.25000000000000 0.61690353862483 35.453 27 Cl 0.07573893168782 0.95484508227528 0.16966793084786 35.453 28 Cl 0.99521952943490 0.75000000000000 0.57120528552141 35.453 29 Cl 0.00478047056510 0.25000000000000 0.42879471447859 35.453 30 Cl 0.28970979657445 0.25000000000000 0.33966646993451 35.453 31 Cl 0.78970979657445 0.25000000000000 0.16033353006549 35.453 32 Cl 0.31119365701202 0.75000000000000 0.38309646137517 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.422014199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.891058259999998 Atomic positions (fractional): 1 Pr 0.50631636492168 0.12500000000000 0.21096987379227 140.908 > 1 2 Pr 0.50631636492168 0.62500000000000 0.21096987379227 140.908 > 1 3 Pr 0.50631636492168 0.12500000000000 0.71096987379227 140.908 > 1 4 Pr 0.50631636492168 0.62500000000000 0.71096987379227 140.908 > 1 5 Pr 0.00631636492168 0.12500000000000 0.03903012620773 140.908 > 5 6 Pr 0.00631636492168 0.62500000000000 0.03903012620773 140.908 > 5 7 Pr 0.00631636492168 0.12500000000000 0.53903012620773 140.908 > 5 8 Pr 0.00631636492168 0.62500000000000 0.53903012620773 140.908 > 5 9 Pr 0.49368363507832 0.37500000000000 0.28903012620773 140.908 > 9 10 Pr 0.49368363507832 0.87500000000000 0.28903012620773 140.908 > 9 11 Pr 0.49368363507832 0.37500000000000 0.78903012620773 140.908 > 9 12 Pr 0.49368363507832 0.87500000000000 0.78903012620773 140.908 > 9 13 Pr 0.99368363507832 0.37500000000000 0.46096987379227 140.908 > 13 14 Pr 0.99368363507832 0.87500000000000 0.46096987379227 140.908 > 13 15 Pr 0.99368363507832 0.37500000000000 0.96096987379227 140.908 > 13 16 Pr 0.99368363507832 0.87500000000000 0.96096987379227 140.908 > 13 17 In 0.82833562745867 0.25375717130210 0.22238463554599 114.818 > 17 18 In 0.82833562745867 0.75375717130210 0.22238463554599 114.818 > 17 19 In 0.82833562745867 0.25375717130210 0.72238463554599 114.818 > 17 20 In 0.82833562745867 0.75375717130210 0.72238463554599 114.818 > 17 21 In 0.17166437254133 0.24624282869790 0.27761536445401 114.818 > 21 22 In 0.17166437254133 0.74624282869790 0.27761536445401 114.818 > 21 23 In 0.17166437254133 0.24624282869790 0.77761536445401 114.818 > 21 24 In 0.17166437254133 0.74624282869790 0.77761536445401 114.818 > 21 25 In 0.32833562745867 0.49624282869790 0.02761536445401 114.818 > 25 26 In 0.32833562745867 0.99624282869790 0.02761536445401 114.818 > 25 27 In 0.32833562745867 0.49624282869790 0.52761536445401 114.818 > 25 28 In 0.32833562745867 0.99624282869790 0.52761536445401 114.818 > 25 29 In 0.17166437254133 0.00375717130210 0.27761536445401 114.818 > 29 30 In 0.17166437254133 0.50375717130210 0.27761536445401 114.818 > 29 31 In 0.17166437254133 0.00375717130210 0.77761536445401 114.818 > 29 32 In 0.17166437254133 0.50375717130210 0.77761536445401 114.818 > 29 33 In 0.82833562745867 0.49624282869790 0.22238463554599 114.818 > 33 34 In 0.82833562745867 0.99624282869790 0.22238463554599 114.818 > 33 35 In 0.82833562745867 0.49624282869790 0.72238463554599 114.818 > 33 36 In 0.82833562745867 0.99624282869790 0.72238463554599 114.818 > 33 37 In 0.67166437254133 0.00375717130210 0.47238463554599 114.818 > 37 38 In 0.67166437254133 0.50375717130210 0.47238463554599 114.818 > 37 39 In 0.67166437254133 0.00375717130210 0.97238463554599 114.818 > 37 40 In 0.67166437254133 0.50375717130210 0.97238463554599 114.818 > 37 41 In 0.32833562745867 0.25375717130210 0.02761536445401 114.818 > 41 42 In 0.32833562745867 0.75375717130210 0.02761536445401 114.818 > 41 43 In 0.32833562745867 0.25375717130210 0.52761536445401 114.818 > 41 44 In 0.32833562745867 0.75375717130210 0.52761536445401 114.818 > 41 45 In 0.67166437254133 0.24624282869790 0.47238463554599 114.818 > 45 46 In 0.67166437254133 0.74624282869790 0.47238463554599 114.818 > 45 47 In 0.67166437254133 0.24624282869790 0.97238463554599 114.818 > 45 48 In 0.67166437254133 0.74624282869790 0.97238463554599 114.818 > 45 49 Cl 0.50478047056510 0.12500000000000 0.03560264276071 35.453 > 49 50 Cl 0.50478047056510 0.62500000000000 0.03560264276071 35.453 > 49 51 Cl 0.50478047056510 0.12500000000000 0.53560264276071 35.453 > 49 52 Cl 0.50478047056510 0.62500000000000 0.53560264276071 35.453 > 49 53 Cl 0.42426106831218 0.22742254113764 0.33483396542393 35.453 > 53 54 Cl 0.42426106831218 0.72742254113764 0.33483396542393 35.453 > 53 55 Cl 0.42426106831218 0.22742254113764 0.83483396542393 35.453 > 53 56 Cl 0.42426106831218 0.72742254113764 0.83483396542393 35.453 > 53 57 Cl 0.57573893168782 0.27257745886236 0.16516603457607 35.453 > 57 58 Cl 0.57573893168782 0.77257745886236 0.16516603457607 35.453 > 57 59 Cl 0.57573893168782 0.27257745886236 0.66516603457607 35.453 > 57 60 Cl 0.57573893168782 0.77257745886236 0.66516603457607 35.453 > 57 61 Cl 0.92426106831218 0.02257745886236 0.41516603457607 35.453 > 61 62 Cl 0.92426106831218 0.52257745886236 0.41516603457607 35.453 > 61 63 Cl 0.92426106831218 0.02257745886236 0.91516603457607 35.453 > 61 64 Cl 0.92426106831218 0.52257745886236 0.91516603457607 35.453 > 61 65 Cl 0.42426106831218 0.02257745886236 0.33483396542393 35.453 > 65 66 Cl 0.42426106831218 0.52257745886236 0.33483396542393 35.453 > 65 67 Cl 0.42426106831218 0.02257745886236 0.83483396542393 35.453 > 65 68 Cl 0.42426106831218 0.52257745886236 0.83483396542393 35.453 > 65 69 Cl 0.21029020342555 0.37500000000000 0.41983323496725 35.453 > 69 70 Cl 0.21029020342555 0.87500000000000 0.41983323496725 35.453 > 69 71 Cl 0.21029020342555 0.37500000000000 0.91983323496725 35.453 > 69 72 Cl 0.21029020342555 0.87500000000000 0.91983323496725 35.453 > 69 73 Cl 0.92426106831218 0.22742254113764 0.41516603457607 35.453 > 73 74 Cl 0.92426106831218 0.72742254113764 0.41516603457607 35.453 > 73 75 Cl 0.92426106831218 0.22742254113764 0.91516603457607 35.453 > 73 76 Cl 0.92426106831218 0.72742254113764 0.91516603457607 35.453 > 73 77 Cl 0.57573893168782 0.47742254113764 0.16516603457607 35.453 > 77 78 Cl 0.57573893168782 0.97742254113764 0.16516603457607 35.453 > 77 79 Cl 0.57573893168782 0.47742254113764 0.66516603457607 35.453 > 77 80 Cl 0.57573893168782 0.97742254113764 0.66516603457607 35.453 > 77 81 Cl 0.18880634298798 0.12500000000000 0.44154823068758 35.453 > 81 82 Cl 0.18880634298798 0.62500000000000 0.44154823068758 35.453 > 81 83 Cl 0.18880634298798 0.12500000000000 0.94154823068758 35.453 > 81 84 Cl 0.18880634298798 0.62500000000000 0.94154823068758 35.453 > 81 85 Cl 0.07573893168782 0.27257745886236 0.08483396542393 35.453 > 85 86 Cl 0.07573893168782 0.77257745886236 0.08483396542393 35.453 > 85 87 Cl 0.07573893168782 0.27257745886236 0.58483396542393 35.453 > 85 88 Cl 0.07573893168782 0.77257745886236 0.58483396542393 35.453 > 85 89 Cl 0.71029020342555 0.37500000000000 0.33016676503275 35.453 > 89 90 Cl 0.71029020342555 0.87500000000000 0.33016676503275 35.453 > 89 91 Cl 0.71029020342555 0.37500000000000 0.83016676503275 35.453 > 89 92 Cl 0.71029020342555 0.87500000000000 0.83016676503275 35.453 > 89 93 Cl 0.81119365701202 0.37500000000000 0.05845176931242 35.453 > 93 94 Cl 0.81119365701202 0.87500000000000 0.05845176931242 35.453 > 93 95 Cl 0.81119365701202 0.37500000000000 0.55845176931242 35.453 > 93 96 Cl 0.81119365701202 0.87500000000000 0.55845176931242 35.453 > 93 97 Cl 0.49521952943490 0.37500000000000 0.46439735723929 35.453 > 97 98 Cl 0.49521952943490 0.87500000000000 0.46439735723929 35.453 > 97 99 Cl 0.49521952943490 0.37500000000000 0.96439735723929 35.453 > 97 100 Cl 0.49521952943490 0.87500000000000 0.96439735723929 35.453 > 97 101 Cl 0.68880634298798 0.12500000000000 0.30845176931242 35.453 > 101 102 Cl 0.68880634298798 0.62500000000000 0.30845176931242 35.453 > 101 103 Cl 0.68880634298798 0.12500000000000 0.80845176931242 35.453 > 101 104 Cl 0.68880634298798 0.62500000000000 0.80845176931242 35.453 > 101 105 Cl 0.07573893168782 0.47742254113764 0.08483396542393 35.453 > 105 106 Cl 0.07573893168782 0.97742254113764 0.08483396542393 35.453 > 105 107 Cl 0.07573893168782 0.47742254113764 0.58483396542393 35.453 > 105 108 Cl 0.07573893168782 0.97742254113764 0.58483396542393 35.453 > 105 109 Cl 0.99521952943490 0.37500000000000 0.28560264276071 35.453 > 109 110 Cl 0.99521952943490 0.87500000000000 0.28560264276071 35.453 > 109 111 Cl 0.99521952943490 0.37500000000000 0.78560264276071 35.453 > 109 112 Cl 0.99521952943490 0.87500000000000 0.78560264276071 35.453 > 109 113 Cl 0.00478047056510 0.12500000000000 0.21439735723930 35.453 > 113 114 Cl 0.00478047056510 0.62500000000000 0.21439735723930 35.453 > 113 115 Cl 0.00478047056510 0.12500000000000 0.71439735723929 35.453 > 113 116 Cl 0.00478047056510 0.62500000000000 0.71439735723929 35.453 > 113 117 Cl 0.28970979657445 0.12500000000000 0.16983323496725 35.453 > 117 118 Cl 0.28970979657445 0.62500000000000 0.16983323496725 35.453 > 117 119 Cl 0.28970979657445 0.12500000000000 0.66983323496725 35.453 > 117 120 Cl 0.28970979657445 0.62500000000000 0.66983323496725 35.453 > 117 121 Cl 0.78970979657445 0.12500000000000 0.08016676503275 35.453 > 121 122 Cl 0.78970979657445 0.62500000000000 0.08016676503275 35.453 > 121 123 Cl 0.78970979657445 0.12500000000000 0.58016676503275 35.453 > 121 124 Cl 0.78970979657445 0.62500000000000 0.58016676503275 35.453 > 121 125 Cl 0.31119365701202 0.37500000000000 0.19154823068758 35.453 > 125 126 Cl 0.31119365701202 0.87500000000000 0.19154823068758 35.453 > 125 127 Cl 0.31119365701202 0.37500000000000 0.69154823068758 35.453 > 125 128 Cl 0.31119365701202 0.87500000000000 0.69154823068758 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8653168 0.0000000 0.0000000 0.0000000 5.0054113 0.0000000 0.0000000 0.0000000 4.6852480 -------------------------- Born effective charges -------------------------- 1 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 2 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 3 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 4 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 5 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 6 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 7 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 8 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 9 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 10 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 11 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 12 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 13 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 14 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 15 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 16 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 17 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 18 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 19 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 20 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 21 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 22 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 23 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 24 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 25 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 26 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 27 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 28 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 29 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 30 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 31 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 32 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:20:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:20:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.711007099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.945529129999999 Atomic positions (fractional): 1 Pr 0.50631636492168 0.25000000000000 0.42193974758455 140.908 2 Pr 0.00631636492168 0.25000000000000 0.07806025241545 140.908 3 Pr 0.49368363507832 0.75000000000000 0.57806025241545 140.908 4 Pr 0.99368363507832 0.75000000000000 0.92193974758455 140.908 5 In 0.82833562745867 0.50751434260421 0.44476927109197 114.818 6 In 0.17166437254133 0.49248565739579 0.55523072890803 114.818 7 In 0.32833562745867 0.99248565739579 0.05523072890803 114.818 8 In 0.17166437254133 0.00751434260421 0.55523072890803 114.818 9 In 0.82833562745867 0.99248565739579 0.44476927109197 114.818 10 In 0.67166437254133 0.00751434260421 0.94476927109197 114.818 11 In 0.32833562745867 0.50751434260421 0.05523072890803 114.818 12 In 0.67166437254133 0.49248565739579 0.94476927109197 114.818 13 Cl 0.50478047056510 0.25000000000000 0.07120528552141 35.453 14 Cl 0.42426106831218 0.45484508227528 0.66966793084786 35.453 15 Cl 0.57573893168782 0.54515491772472 0.33033206915214 35.453 16 Cl 0.92426106831218 0.04515491772472 0.83033206915214 35.453 17 Cl 0.42426106831218 0.04515491772472 0.66966793084786 35.453 18 Cl 0.21029020342555 0.75000000000000 0.83966646993451 35.453 19 Cl 0.92426106831218 0.45484508227528 0.83033206915214 35.453 20 Cl 0.57573893168782 0.95484508227528 0.33033206915214 35.453 21 Cl 0.18880634298798 0.25000000000000 0.88309646137517 35.453 22 Cl 0.07573893168782 0.54515491772472 0.16966793084786 35.453 23 Cl 0.71029020342555 0.75000000000000 0.66033353006549 35.453 24 Cl 0.81119365701202 0.75000000000000 0.11690353862483 35.453 25 Cl 0.49521952943490 0.75000000000000 0.92879471447859 35.453 26 Cl 0.68880634298798 0.25000000000000 0.61690353862483 35.453 27 Cl 0.07573893168782 0.95484508227528 0.16966793084786 35.453 28 Cl 0.99521952943490 0.75000000000000 0.57120528552141 35.453 29 Cl 0.00478047056510 0.25000000000000 0.42879471447859 35.453 30 Cl 0.28970979657445 0.25000000000000 0.33966646993451 35.453 31 Cl 0.78970979657445 0.25000000000000 0.16033353006549 35.453 32 Cl 0.31119365701202 0.75000000000000 0.38309646137517 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.521254499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.422014199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 15.891058259999998 Atomic positions (fractional): 1 Pr 0.50631636492168 0.12500000000000 0.21096987379227 140.908 > 1 2 Pr 0.50631636492168 0.62500000000000 0.21096987379227 140.908 > 1 3 Pr 0.50631636492168 0.12500000000000 0.71096987379227 140.908 > 1 4 Pr 0.50631636492168 0.62500000000000 0.71096987379227 140.908 > 1 5 Pr 0.00631636492168 0.12500000000000 0.03903012620773 140.908 > 5 6 Pr 0.00631636492168 0.62500000000000 0.03903012620773 140.908 > 5 7 Pr 0.00631636492168 0.12500000000000 0.53903012620773 140.908 > 5 8 Pr 0.00631636492168 0.62500000000000 0.53903012620773 140.908 > 5 9 Pr 0.49368363507832 0.37500000000000 0.28903012620773 140.908 > 9 10 Pr 0.49368363507832 0.87500000000000 0.28903012620773 140.908 > 9 11 Pr 0.49368363507832 0.37500000000000 0.78903012620773 140.908 > 9 12 Pr 0.49368363507832 0.87500000000000 0.78903012620773 140.908 > 9 13 Pr 0.99368363507832 0.37500000000000 0.46096987379227 140.908 > 13 14 Pr 0.99368363507832 0.87500000000000 0.46096987379227 140.908 > 13 15 Pr 0.99368363507832 0.37500000000000 0.96096987379227 140.908 > 13 16 Pr 0.99368363507832 0.87500000000000 0.96096987379227 140.908 > 13 17 In 0.82833562745867 0.25375717130210 0.22238463554599 114.818 > 17 18 In 0.82833562745867 0.75375717130210 0.22238463554599 114.818 > 17 19 In 0.82833562745867 0.25375717130210 0.72238463554599 114.818 > 17 20 In 0.82833562745867 0.75375717130210 0.72238463554599 114.818 > 17 21 In 0.17166437254133 0.24624282869790 0.27761536445401 114.818 > 21 22 In 0.17166437254133 0.74624282869790 0.27761536445401 114.818 > 21 23 In 0.17166437254133 0.24624282869790 0.77761536445401 114.818 > 21 24 In 0.17166437254133 0.74624282869790 0.77761536445401 114.818 > 21 25 In 0.32833562745867 0.49624282869790 0.02761536445401 114.818 > 25 26 In 0.32833562745867 0.99624282869790 0.02761536445401 114.818 > 25 27 In 0.32833562745867 0.49624282869790 0.52761536445401 114.818 > 25 28 In 0.32833562745867 0.99624282869790 0.52761536445401 114.818 > 25 29 In 0.17166437254133 0.00375717130210 0.27761536445401 114.818 > 29 30 In 0.17166437254133 0.50375717130210 0.27761536445401 114.818 > 29 31 In 0.17166437254133 0.00375717130210 0.77761536445401 114.818 > 29 32 In 0.17166437254133 0.50375717130210 0.77761536445401 114.818 > 29 33 In 0.82833562745867 0.49624282869790 0.22238463554599 114.818 > 33 34 In 0.82833562745867 0.99624282869790 0.22238463554599 114.818 > 33 35 In 0.82833562745867 0.49624282869790 0.72238463554599 114.818 > 33 36 In 0.82833562745867 0.99624282869790 0.72238463554599 114.818 > 33 37 In 0.67166437254133 0.00375717130210 0.47238463554599 114.818 > 37 38 In 0.67166437254133 0.50375717130210 0.47238463554599 114.818 > 37 39 In 0.67166437254133 0.00375717130210 0.97238463554599 114.818 > 37 40 In 0.67166437254133 0.50375717130210 0.97238463554599 114.818 > 37 41 In 0.32833562745867 0.25375717130210 0.02761536445401 114.818 > 41 42 In 0.32833562745867 0.75375717130210 0.02761536445401 114.818 > 41 43 In 0.32833562745867 0.25375717130210 0.52761536445401 114.818 > 41 44 In 0.32833562745867 0.75375717130210 0.52761536445401 114.818 > 41 45 In 0.67166437254133 0.24624282869790 0.47238463554599 114.818 > 45 46 In 0.67166437254133 0.74624282869790 0.47238463554599 114.818 > 45 47 In 0.67166437254133 0.24624282869790 0.97238463554599 114.818 > 45 48 In 0.67166437254133 0.74624282869790 0.97238463554599 114.818 > 45 49 Cl 0.50478047056510 0.12500000000000 0.03560264276071 35.453 > 49 50 Cl 0.50478047056510 0.62500000000000 0.03560264276071 35.453 > 49 51 Cl 0.50478047056510 0.12500000000000 0.53560264276071 35.453 > 49 52 Cl 0.50478047056510 0.62500000000000 0.53560264276071 35.453 > 49 53 Cl 0.42426106831218 0.22742254113764 0.33483396542393 35.453 > 53 54 Cl 0.42426106831218 0.72742254113764 0.33483396542393 35.453 > 53 55 Cl 0.42426106831218 0.22742254113764 0.83483396542393 35.453 > 53 56 Cl 0.42426106831218 0.72742254113764 0.83483396542393 35.453 > 53 57 Cl 0.57573893168782 0.27257745886236 0.16516603457607 35.453 > 57 58 Cl 0.57573893168782 0.77257745886236 0.16516603457607 35.453 > 57 59 Cl 0.57573893168782 0.27257745886236 0.66516603457607 35.453 > 57 60 Cl 0.57573893168782 0.77257745886236 0.66516603457607 35.453 > 57 61 Cl 0.92426106831218 0.02257745886236 0.41516603457607 35.453 > 61 62 Cl 0.92426106831218 0.52257745886236 0.41516603457607 35.453 > 61 63 Cl 0.92426106831218 0.02257745886236 0.91516603457607 35.453 > 61 64 Cl 0.92426106831218 0.52257745886236 0.91516603457607 35.453 > 61 65 Cl 0.42426106831218 0.02257745886236 0.33483396542393 35.453 > 65 66 Cl 0.42426106831218 0.52257745886236 0.33483396542393 35.453 > 65 67 Cl 0.42426106831218 0.02257745886236 0.83483396542393 35.453 > 65 68 Cl 0.42426106831218 0.52257745886236 0.83483396542393 35.453 > 65 69 Cl 0.21029020342555 0.37500000000000 0.41983323496725 35.453 > 69 70 Cl 0.21029020342555 0.87500000000000 0.41983323496725 35.453 > 69 71 Cl 0.21029020342555 0.37500000000000 0.91983323496725 35.453 > 69 72 Cl 0.21029020342555 0.87500000000000 0.91983323496725 35.453 > 69 73 Cl 0.92426106831218 0.22742254113764 0.41516603457607 35.453 > 73 74 Cl 0.92426106831218 0.72742254113764 0.41516603457607 35.453 > 73 75 Cl 0.92426106831218 0.22742254113764 0.91516603457607 35.453 > 73 76 Cl 0.92426106831218 0.72742254113764 0.91516603457607 35.453 > 73 77 Cl 0.57573893168782 0.47742254113764 0.16516603457607 35.453 > 77 78 Cl 0.57573893168782 0.97742254113764 0.16516603457607 35.453 > 77 79 Cl 0.57573893168782 0.47742254113764 0.66516603457607 35.453 > 77 80 Cl 0.57573893168782 0.97742254113764 0.66516603457607 35.453 > 77 81 Cl 0.18880634298798 0.12500000000000 0.44154823068758 35.453 > 81 82 Cl 0.18880634298798 0.62500000000000 0.44154823068758 35.453 > 81 83 Cl 0.18880634298798 0.12500000000000 0.94154823068758 35.453 > 81 84 Cl 0.18880634298798 0.62500000000000 0.94154823068758 35.453 > 81 85 Cl 0.07573893168782 0.27257745886236 0.08483396542393 35.453 > 85 86 Cl 0.07573893168782 0.77257745886236 0.08483396542393 35.453 > 85 87 Cl 0.07573893168782 0.27257745886236 0.58483396542393 35.453 > 85 88 Cl 0.07573893168782 0.77257745886236 0.58483396542393 35.453 > 85 89 Cl 0.71029020342555 0.37500000000000 0.33016676503275 35.453 > 89 90 Cl 0.71029020342555 0.87500000000000 0.33016676503275 35.453 > 89 91 Cl 0.71029020342555 0.37500000000000 0.83016676503275 35.453 > 89 92 Cl 0.71029020342555 0.87500000000000 0.83016676503275 35.453 > 89 93 Cl 0.81119365701202 0.37500000000000 0.05845176931242 35.453 > 93 94 Cl 0.81119365701202 0.87500000000000 0.05845176931242 35.453 > 93 95 Cl 0.81119365701202 0.37500000000000 0.55845176931242 35.453 > 93 96 Cl 0.81119365701202 0.87500000000000 0.55845176931242 35.453 > 93 97 Cl 0.49521952943490 0.37500000000000 0.46439735723929 35.453 > 97 98 Cl 0.49521952943490 0.87500000000000 0.46439735723929 35.453 > 97 99 Cl 0.49521952943490 0.37500000000000 0.96439735723929 35.453 > 97 100 Cl 0.49521952943490 0.87500000000000 0.96439735723929 35.453 > 97 101 Cl 0.68880634298798 0.12500000000000 0.30845176931242 35.453 > 101 102 Cl 0.68880634298798 0.62500000000000 0.30845176931242 35.453 > 101 103 Cl 0.68880634298798 0.12500000000000 0.80845176931242 35.453 > 101 104 Cl 0.68880634298798 0.62500000000000 0.80845176931242 35.453 > 101 105 Cl 0.07573893168782 0.47742254113764 0.08483396542393 35.453 > 105 106 Cl 0.07573893168782 0.97742254113764 0.08483396542393 35.453 > 105 107 Cl 0.07573893168782 0.47742254113764 0.58483396542393 35.453 > 105 108 Cl 0.07573893168782 0.97742254113764 0.58483396542393 35.453 > 105 109 Cl 0.99521952943490 0.37500000000000 0.28560264276071 35.453 > 109 110 Cl 0.99521952943490 0.87500000000000 0.28560264276071 35.453 > 109 111 Cl 0.99521952943490 0.37500000000000 0.78560264276071 35.453 > 109 112 Cl 0.99521952943490 0.87500000000000 0.78560264276071 35.453 > 109 113 Cl 0.00478047056510 0.12500000000000 0.21439735723930 35.453 > 113 114 Cl 0.00478047056510 0.62500000000000 0.21439735723930 35.453 > 113 115 Cl 0.00478047056510 0.12500000000000 0.71439735723929 35.453 > 113 116 Cl 0.00478047056510 0.62500000000000 0.71439735723929 35.453 > 113 117 Cl 0.28970979657445 0.12500000000000 0.16983323496725 35.453 > 117 118 Cl 0.28970979657445 0.62500000000000 0.16983323496725 35.453 > 117 119 Cl 0.28970979657445 0.12500000000000 0.66983323496725 35.453 > 117 120 Cl 0.28970979657445 0.62500000000000 0.66983323496725 35.453 > 117 121 Cl 0.78970979657445 0.12500000000000 0.08016676503275 35.453 > 121 122 Cl 0.78970979657445 0.62500000000000 0.08016676503275 35.453 > 121 123 Cl 0.78970979657445 0.12500000000000 0.58016676503275 35.453 > 121 124 Cl 0.78970979657445 0.62500000000000 0.58016676503275 35.453 > 121 125 Cl 0.31119365701202 0.37500000000000 0.19154823068758 35.453 > 125 126 Cl 0.31119365701202 0.87500000000000 0.19154823068758 35.453 > 125 127 Cl 0.31119365701202 0.37500000000000 0.69154823068758 35.453 > 125 128 Cl 0.31119365701202 0.87500000000000 0.69154823068758 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8653168 0.0000000 0.0000000 0.0000000 5.0054113 0.0000000 0.0000000 0.0000000 4.6852480 -------------------------- Born effective charges -------------------------- 1 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 2 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 3 Pr 3.9781346 0.0000000 0.2658075 0.0000000 4.0301851 0.0000000 0.3992417 0.0000000 3.8087314 4 Pr 3.9781346 0.0000000 -0.2658075 0.0000000 4.0301851 0.0000000 -0.3992417 0.0000000 3.8087314 5 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 6 In 2.1336077 -0.0205312 0.0399641 0.0080691 2.4109316 0.2836413 -0.0047523 0.3338388 1.9360085 7 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 8 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 9 In 2.1336077 0.0205312 0.0399641 -0.0080691 2.4109316 -0.2836413 -0.0047523 -0.3338388 1.9360085 10 In 2.1336077 0.0205312 -0.0399641 -0.0080691 2.4109316 0.2836413 0.0047523 0.3338388 1.9360085 11 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 12 In 2.1336077 -0.0205312 -0.0399641 0.0080691 2.4109316 -0.2836413 0.0047523 -0.3338388 1.9360085 13 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 14 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 15 Cl -1.2927059 -0.0379094 0.2727701 0.0286184 -1.8003668 -0.3434591 0.1835641 -0.2488897 -1.3825050 16 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 17 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 18 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 19 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 20 Cl -1.2927059 0.0379094 0.2727701 -0.0286184 -1.8003668 0.3434591 0.1835641 0.2488897 -1.3825050 21 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 22 Cl -1.2927059 -0.0379094 -0.2727701 0.0286184 -1.8003668 0.3434591 -0.1835641 0.2488897 -1.3825050 23 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 24 Cl -1.8149256 0.0000000 0.2666886 0.0000000 -1.5952378 0.0000000 0.1803304 0.0000000 -1.6435710 25 Cl -1.8133917 0.0000000 0.3348446 0.0000000 -1.8162416 0.0000000 0.1439508 0.0000000 -1.6485112 26 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 27 Cl -1.2927059 0.0379094 -0.2727701 -0.0286184 -1.8003668 -0.3434591 -0.1835641 -0.2488897 -1.3825050 28 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 29 Cl -1.8133917 0.0000000 -0.3348446 0.0000000 -1.8162416 0.0000000 -0.1439508 0.0000000 -1.6485112 30 Cl -2.0316209 0.0000000 0.1571153 0.0000000 -1.8398353 0.0000000 0.1587485 0.0000000 -1.6236562 31 Cl -2.0316209 0.0000000 -0.1571153 0.0000000 -1.8398353 0.0000000 -0.1587485 0.0000000 -1.6236562 32 Cl -1.8149256 0.0000000 -0.2666886 0.0000000 -1.5952378 0.0000000 -0.1803304 0.0000000 -1.6435710 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 6 ] 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: 0.44, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.346 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 7.256 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 11.570 0.000 0.000) 11.570 0.355 ( 16.674 0.000 0.000) 16.674 0.423 ( 17.137 0.000 0.000) 17.137 0.753 ( -3.125 0.000 0.000) 3.125 0.775 ( 0.062 0.000 0.000) 0.062 0.787 ( -0.404 0.000 0.000) 0.404 0.802 ( -4.659 0.000 0.000) 4.659 0.965 ( 1.917 0.000 0.000) 1.917 1.083 ( 2.665 0.000 0.000) 2.665 1.111 ( -3.881 0.000 0.000) 3.881 1.143 ( 5.729 0.000 0.000) 5.729 1.176 ( -0.901 0.000 0.000) 0.901 1.213 ( 2.220 0.000 0.000) 2.220 1.217 ( -2.032 0.000 0.000) 2.032 1.226 ( -3.931 0.000 0.000) 3.931 1.271 ( -0.169 0.000 0.000) 0.169 1.361 ( 0.624 0.000 0.000) 0.624 1.370 ( 0.896 0.000 0.000) 0.896 1.408 ( 1.570 0.000 0.000) 1.570 1.464 ( 4.765 0.000 0.000) 4.765 1.502 ( -2.745 0.000 0.000) 2.745 1.581 ( -5.692 0.000 0.000) 5.692 1.589 ( 2.856 0.000 0.000) 2.856 1.599 ( -12.291 0.000 0.000) 12.291 1.737 ( -1.832 0.000 0.000) 1.832 1.828 ( 1.845 0.000 0.000) 1.845 1.955 ( -5.582 0.000 0.000) 5.582 1.965 ( -4.533 0.000 0.000) 4.533 1.975 ( 1.320 0.000 0.000) 1.320 2.029 ( -1.006 0.000 0.000) 1.006 2.071 ( 1.813 0.000 0.000) 1.813 2.075 ( 0.894 0.000 0.000) 0.894 2.132 ( -1.921 0.000 0.000) 1.921 2.201 ( -2.626 0.000 0.000) 2.626 2.234 ( -0.446 0.000 0.000) 0.446 2.284 ( -1.604 0.000 0.000) 1.604 2.407 ( 0.698 0.000 0.000) 0.698 2.424 ( 7.522 0.000 0.000) 7.522 2.517 ( -1.059 0.000 0.000) 1.059 2.540 ( 1.732 0.000 0.000) 1.732 2.579 ( 5.381 0.000 0.000) 5.381 2.611 ( 3.360 0.000 0.000) 3.360 2.714 ( 1.101 0.000 0.000) 1.101 2.722 ( -1.967 0.000 0.000) 1.967 2.821 ( -3.349 0.000 0.000) 3.349 2.854 ( -6.239 0.000 0.000) 6.239 3.070 ( 6.881 0.000 0.000) 6.881 3.094 ( 4.937 0.000 0.000) 4.937 3.164 ( 2.059 0.000 0.000) 2.059 3.180 ( 2.674 0.000 0.000) 2.674 3.207 ( 0.855 0.000 0.000) 0.855 3.272 ( 0.448 0.000 0.000) 0.448 3.387 ( 3.095 0.000 0.000) 3.095 3.422 ( -6.399 0.000 0.000) 6.399 3.503 ( -4.184 0.000 0.000) 4.184 3.586 ( 0.299 0.000 0.000) 0.299 3.590 ( -4.606 0.000 0.000) 4.606 3.651 ( -2.618 0.000 0.000) 2.618 3.683 ( -0.954 0.000 0.000) 0.954 3.691 ( 0.150 0.000 0.000) 0.150 3.770 ( -6.479 0.000 0.000) 6.479 3.799 ( -1.371 0.000 0.000) 1.371 3.961 ( 3.945 0.000 0.000) 3.945 4.052 ( 0.105 0.000 0.000) 0.105 4.237 ( 7.820 0.000 0.000) 7.820 4.393 ( -0.962 0.000 0.000) 0.962 4.497 ( 0.891 0.000 0.000) 0.891 4.536 ( -0.029 0.000 0.000) 0.029 4.691 ( 1.434 0.000 0.000) 1.434 4.755 ( -1.051 0.000 0.000) 1.051 5.064 ( 2.118 0.000 0.000) 2.118 5.140 ( 0.093 0.000 0.000) 0.093 5.281 ( -1.068 0.000 0.000) 1.068 5.296 ( -2.481 0.000 0.000) 2.481 5.680 ( 2.811 0.000 0.000) 2.811 5.754 ( 1.023 0.000 0.000) 1.023 5.785 ( 0.479 0.000 0.000) 0.479 5.843 ( -2.969 0.000 0.000) 2.969 5.864 ( -0.138 0.000 0.000) 0.138 5.868 ( -0.276 0.000 0.000) 0.276 5.883 ( 0.687 0.000 0.000) 0.687 5.897 ( 0.245 0.000 0.000) 0.245 6.068 ( -0.502 0.000 0.000) 0.502 6.084 ( -1.215 0.000 0.000) 1.215 6.155 ( 1.282 0.000 0.000) 1.282 6.177 ( 2.404 0.000 0.000) 2.404 6.191 ( -0.184 0.000 0.000) 0.184 6.254 ( 1.100 0.000 0.000) 1.100 6.302 ( -0.931 0.000 0.000) 0.931 6.315 ( -2.877 0.000 0.000) 2.877 6.767 ( 0.138 0.000 0.000) 0.138 6.807 ( -1.905 0.000 0.000) 1.905 6.942 ( 4.347 0.000 0.000) 4.347 7.108 ( -2.599 0.000 0.000) 2.599 7.275 ( 0.824 0.000 0.000) 0.824 7.316 ( -0.703 0.000 0.000) 0.703 ======================= Grid point 2 (3/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -10.117 0.000 0.000) 10.117 0.447 ( 10.117 0.000 0.000) 10.117 0.642 ( -11.494 0.000 0.000) 11.494 0.642 ( 11.494 0.000 0.000) 11.494 0.779 ( -0.344 0.000 0.000) 0.344 0.779 ( 0.344 0.000 0.000) 0.344 0.917 ( -14.627 0.000 0.000) 14.627 0.917 ( 14.627 0.000 0.000) 14.627 1.024 ( -3.941 0.000 0.000) 3.941 1.024 ( 3.941 0.000 0.000) 3.941 1.182 ( -1.287 0.000 0.000) 1.287 1.182 ( 1.287 0.000 0.000) 1.287 1.254 ( -1.568 0.000 0.000) 1.568 1.254 ( 1.568 0.000 0.000) 1.568 1.297 ( -5.438 0.000 0.000) 5.438 1.297 ( 5.438 0.000 0.000) 5.438 1.374 ( -0.464 0.000 0.000) 0.464 1.374 ( 0.464 0.000 0.000) 0.464 1.381 ( -5.654 0.000 0.000) 5.654 1.381 ( 5.654 0.000 0.000) 5.654 1.447 ( -2.351 0.000 0.000) 2.351 1.447 ( 2.351 0.000 0.000) 2.351 1.603 ( -5.756 0.000 0.000) 5.756 1.603 ( 5.756 0.000 0.000) 5.756 1.786 ( -7.697 0.000 0.000) 7.697 1.786 ( 7.697 0.000 0.000) 7.697 1.889 ( -2.409 0.000 0.000) 2.409 1.889 ( 2.409 0.000 0.000) 2.409 2.004 ( -1.446 0.000 0.000) 1.446 2.004 ( 1.446 0.000 0.000) 1.446 2.098 ( -0.728 0.000 0.000) 0.728 2.098 ( 0.728 0.000 0.000) 0.728 2.134 ( -3.408 0.000 0.000) 3.408 2.134 ( 3.408 0.000 0.000) 3.408 2.249 ( -1.618 0.000 0.000) 1.618 2.249 ( 1.618 0.000 0.000) 1.618 2.460 ( -3.827 0.000 0.000) 3.827 2.460 ( 3.827 0.000 0.000) 3.827 2.553 ( -2.680 0.000 0.000) 2.680 2.553 ( 2.680 0.000 0.000) 2.680 2.646 ( -0.651 0.000 0.000) 0.651 2.646 ( 0.651 0.000 0.000) 0.651 2.718 ( -4.014 0.000 0.000) 4.014 2.718 ( 4.014 0.000 0.000) 4.014 2.757 ( -2.940 0.000 0.000) 2.940 2.757 ( 2.940 0.000 0.000) 2.940 3.166 ( -1.966 0.000 0.000) 1.966 3.166 ( 1.966 0.000 0.000) 1.966 3.214 ( -1.856 0.000 0.000) 1.856 3.214 ( 1.856 0.000 0.000) 1.856 3.284 ( -6.961 0.000 0.000) 6.961 3.284 ( 6.961 0.000 0.000) 6.961 3.339 ( -10.177 0.000 0.000) 10.177 3.339 ( 10.177 0.000 0.000) 10.177 3.462 ( -4.377 0.000 0.000) 4.377 3.462 ( 4.377 0.000 0.000) 4.377 3.597 ( -1.958 0.000 0.000) 1.958 3.597 ( 1.958 0.000 0.000) 1.958 3.689 ( -0.495 0.000 0.000) 0.495 3.689 ( 0.495 0.000 0.000) 0.495 3.762 ( -2.033 0.000 0.000) 2.033 3.762 ( 2.033 0.000 0.000) 2.033 4.029 ( -2.497 0.000 0.000) 2.497 4.029 ( 2.497 0.000 0.000) 2.497 4.351 ( -3.649 0.000 0.000) 3.649 4.351 ( 3.649 0.000 0.000) 3.649 4.522 ( -1.308 0.000 0.000) 1.308 4.522 ( 1.308 0.000 0.000) 1.308 4.726 ( -1.764 0.000 0.000) 1.764 4.726 ( 1.764 0.000 0.000) 1.764 5.117 ( -2.529 0.000 0.000) 2.529 5.117 ( 2.529 0.000 0.000) 2.529 5.266 ( -0.073 0.000 0.000) 0.073 5.266 ( 0.073 0.000 0.000) 0.073 5.745 ( -2.862 0.000 0.000) 2.862 5.745 ( 2.862 0.000 0.000) 2.862 5.795 ( -0.795 0.000 0.000) 0.795 5.795 ( 0.795 0.000 0.000) 0.795 5.864 ( -0.108 0.000 0.000) 0.108 5.864 ( 0.108 0.000 0.000) 0.108 5.895 ( -0.458 0.000 0.000) 0.458 5.895 ( 0.458 0.000 0.000) 0.458 6.065 ( -0.413 0.000 0.000) 0.413 6.065 ( 0.413 0.000 0.000) 0.413 6.180 ( -1.001 0.000 0.000) 1.001 6.180 ( 1.001 0.000 0.000) 1.001 6.243 ( -3.893 0.000 0.000) 3.893 6.243 ( 3.893 0.000 0.000) 3.893 6.279 ( -1.306 0.000 0.000) 1.306 6.279 ( 1.306 0.000 0.000) 1.306 6.778 ( -0.993 0.000 0.000) 0.993 6.778 ( 0.993 0.000 0.000) 0.993 7.034 ( -4.487 0.000 0.000) 4.487 7.034 ( 4.487 0.000 0.000) 4.487 7.297 ( -1.149 0.000 0.000) 1.149 7.297 ( 1.149 0.000 0.000) 1.149 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 17.624 0.000) 17.624 0.360 ( 0.000 18.225 0.000) 18.225 0.642 ( 0.000 30.436 0.000) 30.436 0.800 ( 0.000 2.391 0.000) 2.391 0.830 ( 0.000 3.510 0.000) 3.510 0.834 ( 0.000 2.849 0.000) 2.849 0.919 ( 0.000 6.683 0.000) 6.683 1.034 ( 0.000 1.278 0.000) 1.278 1.070 ( 0.000 0.425 0.000) 0.425 1.142 ( 0.000 4.678 0.000) 4.678 1.182 ( 0.000 -0.337 0.000) 0.337 1.192 ( 0.000 2.844 0.000) 2.844 1.260 ( 0.000 0.866 0.000) 0.866 1.266 ( 0.000 3.382 0.000) 3.382 1.304 ( 0.000 0.197 0.000) 0.197 1.328 ( 0.000 4.267 0.000) 4.267 1.344 ( 0.000 -2.527 0.000) 2.527 1.375 ( 0.000 4.367 0.000) 4.367 1.416 ( 0.000 4.693 0.000) 4.693 1.494 ( 0.000 -1.610 0.000) 1.610 1.555 ( 0.000 0.966 0.000) 0.966 1.565 ( 0.000 3.332 0.000) 3.332 1.665 ( 0.000 6.682 0.000) 6.682 1.704 ( 0.000 1.530 0.000) 1.530 1.755 ( 0.000 -2.683 0.000) 2.683 1.768 ( 0.000 0.674 0.000) 0.674 1.770 ( 0.000 -3.413 0.000) 3.413 1.950 ( 0.000 -5.453 0.000) 5.453 1.984 ( 0.000 1.889 0.000) 1.889 2.006 ( 0.000 2.309 0.000) 2.309 2.060 ( 0.000 -2.518 0.000) 2.518 2.077 ( 0.000 2.500 0.000) 2.500 2.139 ( 0.000 -5.688 0.000) 5.688 2.188 ( 0.000 3.983 0.000) 3.983 2.311 ( 0.000 1.153 0.000) 1.153 2.322 ( 0.000 1.537 0.000) 1.537 2.366 ( 0.000 3.883 0.000) 3.883 2.459 ( 0.000 -9.756 0.000) 9.756 2.465 ( 0.000 4.588 0.000) 4.588 2.499 ( 0.000 1.464 0.000) 1.464 2.522 ( 0.000 1.245 0.000) 1.245 2.677 ( 0.000 -2.726 0.000) 2.726 2.728 ( 0.000 -1.522 0.000) 1.522 2.839 ( 0.000 -5.735 0.000) 5.735 2.919 ( 0.000 5.224 0.000) 5.224 3.045 ( 0.000 1.548 0.000) 1.548 3.064 ( 0.000 2.778 0.000) 2.778 3.081 ( 0.000 2.157 0.000) 2.157 3.086 ( 0.000 -6.010 0.000) 6.010 3.123 ( 0.000 0.235 0.000) 0.235 3.199 ( 0.000 -1.081 0.000) 1.081 3.230 ( 0.000 -0.880 0.000) 0.880 3.321 ( 0.000 -3.402 0.000) 3.402 3.480 ( 0.000 -10.758 0.000) 10.758 3.503 ( 0.000 -5.775 0.000) 5.775 3.512 ( 0.000 -3.150 0.000) 3.150 3.566 ( 0.000 -0.030 0.000) 0.030 3.569 ( 0.000 -1.923 0.000) 1.923 3.597 ( 0.000 -6.632 0.000) 6.632 3.635 ( 0.000 -3.428 0.000) 3.428 3.791 ( 0.000 7.308 0.000) 7.308 4.011 ( 0.000 4.243 0.000) 4.243 4.119 ( 0.000 7.503 0.000) 7.503 4.138 ( 0.000 3.362 0.000) 3.362 4.352 ( 0.000 -4.141 0.000) 4.141 4.362 ( 0.000 2.755 0.000) 2.755 4.465 ( 0.000 -1.402 0.000) 1.402 4.502 ( 0.000 1.668 0.000) 1.668 4.784 ( 0.000 2.459 0.000) 2.459 4.832 ( 0.000 5.374 0.000) 5.374 5.077 ( 0.000 3.177 0.000) 3.177 5.096 ( 0.000 -3.763 0.000) 3.763 5.218 ( 0.000 -5.223 0.000) 5.223 5.278 ( 0.000 -3.423 0.000) 3.423 5.600 ( 0.000 -5.942 0.000) 5.942 5.607 ( 0.000 -3.807 0.000) 3.807 5.719 ( 0.000 -1.925 0.000) 1.925 5.764 ( 0.000 -0.630 0.000) 0.630 5.866 ( 0.000 -2.964 0.000) 2.964 5.883 ( 0.000 -4.964 0.000) 4.964 5.924 ( 0.000 4.580 0.000) 4.580 5.932 ( 0.000 3.899 0.000) 3.899 6.083 ( 0.000 1.741 0.000) 1.741 6.135 ( 0.000 -0.596 0.000) 0.596 6.176 ( 0.000 -0.602 0.000) 0.602 6.179 ( 0.000 1.743 0.000) 1.743 6.225 ( 0.000 1.760 0.000) 1.760 6.225 ( 0.000 -1.259 0.000) 1.259 6.342 ( 0.000 2.252 0.000) 2.252 6.389 ( 0.000 3.547 0.000) 3.547 6.726 ( 0.000 -3.846 0.000) 3.846 6.798 ( 0.000 -8.332 0.000) 8.332 6.888 ( 0.000 5.399 0.000) 5.399 7.091 ( 0.000 5.676 0.000) 5.676 7.276 ( 0.000 1.844 0.000) 1.844 7.334 ( 0.000 0.714 0.000) 0.714 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 5.778 9.257 0.000) 10.912 0.410 ( 4.981 14.917 0.000) 15.727 0.709 ( -4.007 8.387 0.000) 9.295 0.791 ( -4.116 0.277 0.000) 4.125 0.793 ( 0.134 3.048 0.000) 3.051 0.854 ( -5.918 4.700 0.000) 7.558 0.904 ( 10.565 17.919 0.000) 20.801 1.098 ( 2.485 2.160 0.000) 3.293 1.110 ( 1.205 5.510 0.000) 5.641 1.145 ( 0.778 -1.189 0.000) 1.421 1.172 ( 6.266 4.889 0.000) 7.947 1.186 ( -0.404 0.022 0.000) 0.405 1.223 ( -2.586 1.083 0.000) 2.803 1.233 ( -1.308 4.064 0.000) 4.269 1.280 ( -2.891 4.330 0.000) 5.207 1.298 ( -2.729 3.088 0.000) 4.122 1.374 ( 0.703 1.265 0.000) 1.447 1.378 ( 2.645 0.712 0.000) 2.740 1.444 ( 1.470 -0.711 0.000) 1.633 1.466 ( -3.470 -0.013 0.000) 3.470 1.573 ( 0.934 -0.966 0.000) 1.344 1.574 ( 1.438 7.237 0.000) 7.378 1.630 ( -1.686 8.552 0.000) 8.716 1.649 ( -10.079 5.468 0.000) 11.467 1.705 ( -0.684 -0.058 0.000) 0.686 1.794 ( 1.855 -3.215 0.000) 3.711 1.884 ( 5.861 -8.179 0.000) 10.062 1.922 ( -0.243 -4.271 0.000) 4.278 1.928 ( -5.430 -2.026 0.000) 5.796 2.024 ( 0.625 2.912 0.000) 2.979 2.052 ( -0.526 -2.317 0.000) 2.376 2.066 ( -0.587 0.645 0.000) 0.872 2.147 ( 0.673 -2.292 0.000) 2.389 2.154 ( -1.597 4.319 0.000) 4.605 2.276 ( -2.499 1.209 0.000) 2.776 2.302 ( -1.886 1.386 0.000) 2.341 2.429 ( 5.398 2.354 0.000) 5.889 2.478 ( 1.861 4.485 0.000) 4.856 2.509 ( 2.548 -7.039 0.000) 7.485 2.535 ( 0.613 2.162 0.000) 2.247 2.563 ( 4.205 -0.603 0.000) 4.248 2.676 ( 1.006 -2.066 0.000) 2.298 2.742 ( 1.148 0.853 0.000) 1.431 2.799 ( -7.423 0.146 0.000) 7.425 2.845 ( -8.040 8.197 0.000) 11.482 2.856 ( -5.128 3.474 0.000) 6.194 3.078 ( 2.056 -3.271 0.000) 3.863 3.080 ( 2.781 0.178 0.000) 2.786 3.131 ( 5.043 -2.090 0.000) 5.459 3.162 ( 2.981 0.329 0.000) 2.999 3.207 ( 0.793 -1.003 0.000) 1.279 3.249 ( 0.226 -2.022 0.000) 2.034 3.337 ( 1.499 -3.567 0.000) 3.869 3.429 ( -6.263 -0.424 0.000) 6.277 3.437 ( -2.685 -8.318 0.000) 8.741 3.502 ( -7.069 -5.972 0.000) 9.254 3.517 ( -0.369 -5.264 0.000) 5.277 3.529 ( -0.032 -6.839 0.000) 6.839 3.656 ( 0.937 -3.582 0.000) 3.703 3.660 ( 1.605 -2.926 0.000) 3.337 3.816 ( 1.760 6.608 0.000) 6.838 3.929 ( -5.731 9.892 0.000) 11.432 4.094 ( 2.142 3.548 0.000) 4.144 4.197 ( -5.646 11.975 0.000) 13.239 4.269 ( 5.566 2.707 0.000) 6.190 4.355 ( -0.523 -3.603 0.000) 3.641 4.472 ( 0.933 -1.626 0.000) 1.875 4.546 ( -0.326 -0.008 0.000) 0.326 4.768 ( 1.070 6.556 0.000) 6.643 4.826 ( -0.656 5.837 0.000) 5.874 5.063 ( 0.919 0.911 0.000) 1.294 5.105 ( 0.570 -3.395 0.000) 3.443 5.230 ( -0.603 -4.556 0.000) 4.596 5.250 ( -2.290 -3.233 0.000) 3.962 5.594 ( 1.327 -8.390 0.000) 8.494 5.619 ( 0.841 -4.918 0.000) 4.990 5.763 ( -0.051 -1.134 0.000) 1.135 5.780 ( 0.962 -2.916 0.000) 3.070 5.855 ( -0.678 -2.844 0.000) 2.923 5.868 ( -1.162 -4.340 0.000) 4.493 5.935 ( 0.683 3.974 0.000) 4.033 5.939 ( 0.423 3.987 0.000) 4.010 6.086 ( 0.321 2.052 0.000) 2.077 6.113 ( -1.203 0.774 0.000) 1.431 6.177 ( 1.067 0.853 0.000) 1.366 6.198 ( 1.530 1.168 0.000) 1.925 6.226 ( 0.427 2.445 0.000) 2.482 6.278 ( 1.838 0.346 0.000) 1.871 6.336 ( -0.498 2.442 0.000) 2.493 6.361 ( -2.419 3.476 0.000) 4.235 6.735 ( 0.648 -4.180 0.000) 4.230 6.779 ( -1.388 -5.403 0.000) 5.578 6.928 ( 3.487 2.277 0.000) 4.164 7.071 ( -2.211 1.574 0.000) 2.714 7.290 ( 0.999 1.462 0.000) 1.770 7.328 ( -0.608 0.822 0.000) 1.022 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -2.403 4.352 0.000) 4.971 0.511 ( 2.403 4.352 0.000) 4.971 0.616 ( -4.200 2.004 0.000) 4.653 0.616 ( 4.200 2.004 0.000) 4.653 0.799 ( -0.727 2.750 0.000) 2.844 0.799 ( 0.727 2.750 0.000) 2.844 1.066 ( -3.940 9.293 0.000) 10.094 1.066 ( 3.940 9.293 0.000) 10.094 1.154 ( -2.591 3.029 0.000) 3.986 1.154 ( 2.591 3.029 0.000) 3.986 1.186 ( -0.636 4.214 0.000) 4.262 1.186 ( 0.636 4.214 0.000) 4.262 1.230 ( -2.624 -0.215 0.000) 2.633 1.230 ( 2.624 -0.215 0.000) 2.633 1.338 ( -5.987 0.222 0.000) 5.991 1.338 ( 5.987 0.222 0.000) 5.991 1.380 ( -5.500 3.307 0.000) 6.418 1.380 ( 5.500 3.307 0.000) 6.418 1.407 ( -5.081 4.290 0.000) 6.650 1.407 ( 5.081 4.290 0.000) 6.650 1.502 ( -2.425 3.079 0.000) 3.920 1.502 ( 2.425 3.079 0.000) 3.920 1.628 ( -2.742 7.231 0.000) 7.734 1.628 ( 2.742 7.231 0.000) 7.734 1.768 ( -6.402 -1.722 0.000) 6.629 1.768 ( 6.402 -1.722 0.000) 6.629 1.861 ( -1.514 -2.488 0.000) 2.912 1.861 ( 1.514 -2.488 0.000) 2.912 2.013 ( -3.286 -6.139 0.000) 6.963 2.013 ( 3.286 -6.139 0.000) 6.963 2.041 ( -0.072 1.231 0.000) 1.233 2.041 ( 0.072 1.231 0.000) 1.233 2.154 ( -0.733 3.084 0.000) 3.170 2.154 ( 0.733 3.084 0.000) 3.170 2.259 ( -1.518 0.527 0.000) 1.607 2.259 ( 1.518 0.527 0.000) 1.607 2.508 ( -2.237 3.854 0.000) 4.456 2.508 ( 2.237 3.854 0.000) 4.456 2.531 ( -1.515 -2.513 0.000) 2.935 2.531 ( 1.515 -2.513 0.000) 2.935 2.655 ( -6.152 0.477 0.000) 6.170 2.655 ( 6.152 0.477 0.000) 6.170 2.740 ( -4.637 1.309 0.000) 4.818 2.740 ( 4.637 1.309 0.000) 4.818 2.773 ( -2.361 3.138 0.000) 3.927 2.773 ( 2.361 3.138 0.000) 3.927 3.115 ( -1.020 -4.732 0.000) 4.840 3.115 ( 1.020 -4.732 0.000) 4.840 3.220 ( -0.478 -0.573 0.000) 0.746 3.220 ( 0.478 -0.573 0.000) 0.746 3.244 ( -3.597 -3.046 0.000) 4.713 3.244 ( 3.597 -3.046 0.000) 4.713 3.335 ( -4.745 -0.698 0.000) 4.796 3.335 ( 4.745 -0.698 0.000) 4.796 3.392 ( -2.051 -4.814 0.000) 5.233 3.392 ( 2.051 -4.814 0.000) 5.233 3.521 ( -0.883 -6.758 0.000) 6.815 3.521 ( 0.883 -6.758 0.000) 6.815 3.669 ( -0.276 -3.138 0.000) 3.150 3.669 ( 0.276 -3.138 0.000) 3.150 3.851 ( -2.219 8.310 0.000) 8.601 3.851 ( 2.219 8.310 0.000) 8.601 4.138 ( -1.895 8.358 0.000) 8.570 4.138 ( 1.895 8.358 0.000) 8.570 4.336 ( -1.638 -1.518 0.000) 2.233 4.336 ( 1.638 -1.518 0.000) 2.233 4.510 ( -2.510 -0.834 0.000) 2.645 4.510 ( 2.510 -0.834 0.000) 2.645 4.803 ( -1.638 6.683 0.000) 6.881 4.803 ( 1.638 6.683 0.000) 6.881 5.097 ( -1.629 -1.560 0.000) 2.255 5.097 ( 1.629 -1.560 0.000) 2.255 5.218 ( -0.230 -3.845 0.000) 3.852 5.218 ( 0.230 -3.845 0.000) 3.852 5.623 ( -0.834 -7.565 0.000) 7.611 5.623 ( 0.834 -7.565 0.000) 7.611 5.770 ( -0.863 -1.812 0.000) 2.007 5.770 ( 0.863 -1.812 0.000) 2.007 5.851 ( -0.374 -3.346 0.000) 3.367 5.851 ( 0.374 -3.346 0.000) 3.367 5.943 ( -0.090 3.839 0.000) 3.840 5.943 ( 0.090 3.839 0.000) 3.840 6.096 ( -0.644 1.977 0.000) 2.080 6.096 ( 0.644 1.977 0.000) 2.080 6.201 ( -0.987 0.590 0.000) 1.150 6.201 ( 0.987 0.590 0.000) 1.150 6.268 ( -2.745 2.904 0.000) 3.996 6.268 ( 2.745 2.904 0.000) 3.996 6.328 ( -0.097 2.911 0.000) 2.913 6.328 ( 0.097 2.911 0.000) 2.913 6.753 ( -1.143 -4.019 0.000) 4.178 6.753 ( 1.143 -4.019 0.000) 4.178 7.007 ( -3.923 0.464 0.000) 3.951 7.007 ( 3.923 0.464 0.000) 3.951 7.311 ( -1.002 1.128 0.000) 1.509 7.311 ( 1.002 1.128 0.000) 1.509 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 15.338 0.000) 15.338 0.678 ( 0.000 14.199 0.000) 14.199 0.853 ( 0.000 2.836 0.000) 2.836 0.859 ( 0.000 1.683 0.000) 1.683 0.893 ( 0.000 2.029 0.000) 2.029 1.055 ( 0.000 6.623 0.000) 6.623 1.073 ( 0.000 2.704 0.000) 2.704 1.097 ( 0.000 0.886 0.000) 0.886 1.131 ( 0.000 5.748 0.000) 5.748 1.159 ( 0.000 -2.134 0.000) 2.134 1.170 ( 0.000 9.976 0.000) 9.976 1.228 ( 0.000 -2.689 0.000) 2.689 1.250 ( 0.000 2.522 0.000) 2.522 1.336 ( 0.000 -1.778 0.000) 1.778 1.344 ( 0.000 4.394 0.000) 4.394 1.367 ( 0.000 1.790 0.000) 1.790 1.404 ( 0.000 10.047 0.000) 10.047 1.470 ( 0.000 2.680 0.000) 2.680 1.500 ( 0.000 3.877 0.000) 3.877 1.510 ( 0.000 5.356 0.000) 5.356 1.570 ( 0.000 -5.294 0.000) 5.294 1.586 ( 0.000 -3.620 0.000) 3.620 1.597 ( 0.000 4.475 0.000) 4.475 1.687 ( 0.000 -5.047 0.000) 5.047 1.694 ( 0.000 -2.578 0.000) 2.578 1.793 ( 0.000 -6.379 0.000) 6.379 1.825 ( 0.000 5.739 0.000) 5.739 1.952 ( 0.000 -7.011 0.000) 7.011 1.995 ( 0.000 -1.482 0.000) 1.482 2.008 ( 0.000 -2.028 0.000) 2.028 2.049 ( 0.000 18.055 0.000) 18.055 2.070 ( 0.000 -1.358 0.000) 1.358 2.187 ( 0.000 -16.604 0.000) 16.604 2.209 ( 0.000 8.989 0.000) 8.989 2.285 ( 0.000 5.380 0.000) 5.380 2.321 ( 0.000 3.055 0.000) 3.055 2.362 ( 0.000 0.733 0.000) 0.733 2.438 ( 0.000 2.762 0.000) 2.762 2.517 ( 0.000 -2.496 0.000) 2.496 2.591 ( 0.000 7.711 0.000) 7.711 2.593 ( 0.000 6.917 0.000) 6.917 2.654 ( 0.000 2.004 0.000) 2.004 2.676 ( 0.000 -11.275 0.000) 11.275 2.716 ( 0.000 1.547 0.000) 1.547 2.968 ( 0.000 -5.223 0.000) 5.223 3.004 ( 0.000 -8.342 0.000) 8.342 3.039 ( 0.000 6.456 0.000) 6.456 3.084 ( 0.000 2.344 0.000) 2.344 3.143 ( 0.000 -5.223 0.000) 5.223 3.155 ( 0.000 4.838 0.000) 4.838 3.183 ( 0.000 2.451 0.000) 2.451 3.223 ( 0.000 0.262 0.000) 0.262 3.256 ( 0.000 -1.025 0.000) 1.025 3.258 ( 0.000 -9.773 0.000) 9.773 3.345 ( 0.000 -10.684 0.000) 10.684 3.430 ( 0.000 -5.282 0.000) 5.282 3.489 ( 0.000 -3.556 0.000) 3.556 3.526 ( 0.000 -2.107 0.000) 2.107 3.549 ( 0.000 -1.639 0.000) 1.639 3.556 ( 0.000 -4.669 0.000) 4.669 3.967 ( 0.000 9.955 0.000) 9.955 4.083 ( 0.000 3.445 0.000) 3.445 4.169 ( 0.000 -0.215 0.000) 0.215 4.257 ( 0.000 -5.643 0.000) 5.643 4.281 ( 0.000 8.257 0.000) 8.257 4.398 ( 0.000 1.195 0.000) 1.195 4.449 ( 0.000 -0.777 0.000) 0.777 4.504 ( 0.000 -1.908 0.000) 1.908 4.898 ( 0.000 8.880 0.000) 8.880 4.915 ( 0.000 2.562 0.000) 2.562 5.013 ( 0.000 -4.288 0.000) 4.288 5.122 ( 0.000 -4.009 0.000) 4.009 5.146 ( 0.000 3.857 0.000) 3.857 5.270 ( 0.000 3.527 0.000) 3.527 5.446 ( 0.000 -9.862 0.000) 9.862 5.516 ( 0.000 -5.799 0.000) 5.799 5.682 ( 0.000 -1.332 0.000) 1.332 5.755 ( 0.000 -0.400 0.000) 0.400 5.770 ( 0.000 -5.603 0.000) 5.603 5.798 ( 0.000 -3.299 0.000) 3.299 6.022 ( 0.000 4.551 0.000) 4.551 6.046 ( 0.000 7.785 0.000) 7.785 6.117 ( 0.000 -1.125 0.000) 1.125 6.141 ( 0.000 3.781 0.000) 3.781 6.169 ( 0.000 0.013 0.000) 0.013 6.202 ( 0.000 0.758 0.000) 0.758 6.203 ( 0.000 -1.087 0.000) 1.087 6.251 ( 0.000 1.707 0.000) 1.707 6.339 ( 0.000 -2.765 0.000) 2.765 6.459 ( 0.000 3.774 0.000) 3.774 6.588 ( 0.000 -12.684 0.000) 12.684 6.636 ( 0.000 -5.240 0.000) 5.240 7.052 ( 0.000 10.548 0.000) 10.548 7.208 ( 0.000 5.769 0.000) 5.769 7.307 ( 0.000 0.807 0.000) 0.807 7.327 ( 0.000 -2.138 0.000) 2.138 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -5.217 14.405 0.000) 15.321 0.684 ( 0.521 12.046 0.000) 12.058 0.804 ( -7.974 1.125 0.000) 8.053 0.805 ( -3.540 3.241 0.000) 4.799 0.859 ( -0.502 3.564 0.000) 3.599 0.939 ( -7.562 3.557 0.000) 8.357 1.068 ( -5.207 -4.844 0.000) 7.112 1.084 ( -2.521 -7.204 0.000) 7.633 1.144 ( 5.043 1.863 0.000) 5.376 1.172 ( 3.305 5.130 0.000) 6.102 1.205 ( 2.451 1.509 0.000) 2.878 1.235 ( 3.756 7.120 0.000) 8.050 1.297 ( -1.821 2.362 0.000) 2.983 1.333 ( -1.090 0.171 0.000) 1.104 1.355 ( -3.480 2.846 0.000) 4.496 1.387 ( -0.847 3.216 0.000) 3.326 1.412 ( 5.989 3.229 0.000) 6.804 1.434 ( -4.078 0.251 0.000) 4.085 1.463 ( -2.169 3.502 0.000) 4.119 1.500 ( 4.496 14.855 0.000) 15.520 1.563 ( -2.401 0.931 0.000) 2.575 1.621 ( 3.720 -1.548 0.000) 4.029 1.652 ( 4.426 -3.401 0.000) 5.582 1.705 ( 0.620 -5.172 0.000) 5.209 1.737 ( 3.358 -7.258 0.000) 7.997 1.798 ( -2.477 9.326 0.000) 9.650 1.822 ( 1.784 -1.202 0.000) 2.151 1.917 ( -4.677 0.973 0.000) 4.777 1.950 ( 0.304 -2.488 0.000) 2.506 2.018 ( -0.210 -4.262 0.000) 4.267 2.040 ( -0.250 15.738 0.000) 15.740 2.103 ( 0.362 4.217 0.000) 4.232 2.174 ( 0.066 -7.508 0.000) 7.508 2.234 ( 2.580 8.295 0.000) 8.688 2.258 ( -4.663 0.958 0.000) 4.760 2.347 ( 0.341 3.391 0.000) 3.409 2.381 ( 4.375 -2.381 0.000) 4.981 2.462 ( 2.400 -0.210 0.000) 2.409 2.530 ( 0.361 -1.736 0.000) 1.773 2.590 ( 1.140 4.263 0.000) 4.412 2.597 ( 0.010 3.395 0.000) 3.395 2.676 ( -0.656 -7.873 0.000) 7.901 2.696 ( 4.165 4.348 0.000) 6.021 2.773 ( 4.461 3.742 0.000) 5.822 2.961 ( -6.352 3.720 0.000) 7.361 2.969 ( 0.575 -5.787 0.000) 5.816 2.990 ( -4.827 1.883 0.000) 5.181 3.042 ( -5.266 1.462 0.000) 5.465 3.128 ( 3.389 0.472 0.000) 3.421 3.155 ( 1.075 -5.446 0.000) 5.551 3.187 ( 0.125 0.045 0.000) 0.133 3.212 ( -0.973 -1.181 0.000) 1.530 3.252 ( -0.100 -8.052 0.000) 8.053 3.266 ( 0.170 -3.338 0.000) 3.342 3.346 ( -0.073 -10.063 0.000) 10.063 3.400 ( -1.679 -5.107 0.000) 5.376 3.437 ( -5.004 0.536 0.000) 5.033 3.451 ( -2.944 -1.403 0.000) 3.261 3.565 ( 0.681 -5.339 0.000) 5.382 3.590 ( 0.529 -4.270 0.000) 4.302 3.985 ( 1.502 9.579 0.000) 9.696 4.086 ( -2.687 5.915 0.000) 6.497 4.151 ( 2.710 1.775 0.000) 3.239 4.265 ( 0.544 -5.415 0.000) 5.442 4.329 ( 2.311 3.808 0.000) 4.455 4.350 ( -2.912 4.998 0.000) 5.784 4.449 ( 0.510 -1.100 0.000) 1.212 4.514 ( -0.318 -3.192 0.000) 3.208 4.913 ( 1.114 7.856 0.000) 7.934 4.920 ( 0.495 3.198 0.000) 3.237 5.028 ( 1.374 -4.105 0.000) 4.329 5.093 ( -1.425 -0.177 0.000) 1.436 5.162 ( 0.783 0.734 0.000) 1.073 5.246 ( -2.224 3.925 0.000) 4.511 5.457 ( 1.472 -7.332 0.000) 7.478 5.515 ( -0.312 -6.233 0.000) 6.241 5.720 ( 2.008 -2.936 0.000) 3.557 5.746 ( -0.700 -0.619 0.000) 0.934 5.764 ( -0.381 -5.005 0.000) 5.019 5.787 ( -0.952 -3.370 0.000) 3.502 6.024 ( 0.104 4.423 0.000) 4.424 6.037 ( -0.618 6.593 0.000) 6.622 6.125 ( 0.622 0.303 0.000) 0.692 6.143 ( -0.009 3.242 0.000) 3.242 6.183 ( 1.081 -0.008 0.000) 1.081 6.208 ( 0.206 0.115 0.000) 0.236 6.235 ( 2.715 -3.365 0.000) 4.324 6.272 ( 1.992 2.465 0.000) 3.169 6.332 ( -0.391 -2.629 0.000) 2.658 6.430 ( -2.779 3.831 0.000) 4.733 6.597 ( 0.775 -11.575 0.000) 11.601 6.627 ( -0.712 -6.215 0.000) 6.255 7.067 ( 1.512 9.950 0.000) 10.064 7.173 ( -2.945 6.794 0.000) 7.404 7.311 ( 0.326 0.140 0.000) 0.355 7.324 ( -0.236 -1.847 0.000) 1.862 ======================= Grid point 12 (9/48) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -7.888 5.864 0.000) 9.829 0.590 ( 7.888 5.864 0.000) 9.829 0.737 ( -2.577 6.385 0.000) 6.886 0.737 ( 2.577 6.385 0.000) 6.886 0.859 ( -1.127 3.099 0.000) 3.297 0.859 ( 1.127 3.099 0.000) 3.297 1.030 ( -1.450 -7.663 0.000) 7.799 1.030 ( 1.450 -7.663 0.000) 7.799 1.225 ( -1.640 2.093 0.000) 2.659 1.225 ( 1.640 2.093 0.000) 2.659 1.240 ( -0.070 3.163 0.000) 3.164 1.240 ( 0.070 3.163 0.000) 3.164 1.299 ( -0.912 3.927 0.000) 4.031 1.299 ( 0.912 3.927 0.000) 4.031 1.317 ( -5.306 -1.022 0.000) 5.403 1.317 ( 5.306 -1.022 0.000) 5.403 1.422 ( -1.740 3.549 0.000) 3.952 1.422 ( 1.740 3.549 0.000) 3.952 1.505 ( -3.072 1.703 0.000) 3.513 1.505 ( 3.072 1.703 0.000) 3.513 1.643 ( -6.020 5.807 0.000) 8.364 1.643 ( 6.020 5.807 0.000) 8.364 1.717 ( -4.675 4.161 0.000) 6.258 1.717 ( 4.675 4.161 0.000) 6.258 1.741 ( -2.112 -6.243 0.000) 6.590 1.741 ( 2.112 -6.243 0.000) 6.590 1.853 ( -1.627 3.363 0.000) 3.735 1.853 ( 1.627 3.363 0.000) 3.735 1.988 ( -2.779 -2.662 0.000) 3.848 1.988 ( 2.779 -2.662 0.000) 3.848 2.061 ( -2.636 12.851 0.000) 13.119 2.061 ( 2.636 12.851 0.000) 13.119 2.194 ( -1.795 -4.527 0.000) 4.870 2.194 ( 1.795 -4.527 0.000) 4.870 2.302 ( -3.579 6.440 0.000) 7.368 2.302 ( 3.579 6.440 0.000) 7.368 2.467 ( -2.802 -2.046 0.000) 3.470 2.467 ( 2.802 -2.046 0.000) 3.470 2.568 ( -3.207 -2.245 0.000) 3.915 2.568 ( 3.207 -2.245 0.000) 3.915 2.638 ( -2.696 0.745 0.000) 2.797 2.638 ( 2.696 0.745 0.000) 2.797 2.805 ( -6.848 5.131 0.000) 8.557 2.805 ( 6.848 5.131 0.000) 8.557 2.873 ( -5.491 7.072 0.000) 8.953 2.873 ( 5.491 7.072 0.000) 8.953 2.998 ( -1.984 -6.579 0.000) 6.871 2.998 ( 1.984 -6.579 0.000) 6.871 3.171 ( -0.899 -5.615 0.000) 5.686 3.171 ( 0.899 -5.615 0.000) 5.686 3.186 ( -1.796 -2.693 0.000) 3.237 3.186 ( 1.796 -2.693 0.000) 3.237 3.267 ( -0.595 -4.831 0.000) 4.867 3.267 ( 0.595 -4.831 0.000) 4.867 3.353 ( -2.085 -4.171 0.000) 4.663 3.353 ( 2.085 -4.171 0.000) 4.663 3.402 ( -1.504 -0.431 0.000) 1.565 3.402 ( 1.504 -0.431 0.000) 1.565 3.581 ( -0.870 -5.463 0.000) 5.532 3.581 ( 0.870 -5.463 0.000) 5.532 4.024 ( -2.607 8.783 0.000) 9.161 4.024 ( 2.607 8.783 0.000) 9.161 4.233 ( -3.937 -0.904 0.000) 4.040 4.233 ( 3.937 -0.904 0.000) 4.040 4.335 ( -0.979 3.462 0.000) 3.598 4.335 ( 0.979 3.462 0.000) 3.598 4.483 ( -2.324 -2.252 0.000) 3.236 4.483 ( 2.324 -2.252 0.000) 3.236 4.927 ( -0.111 5.048 0.000) 5.049 4.927 ( 0.111 5.048 0.000) 5.049 5.061 ( -1.827 -2.877 0.000) 3.408 5.061 ( 1.827 -2.877 0.000) 3.408 5.195 ( -2.478 3.741 0.000) 4.487 5.195 ( 2.478 3.741 0.000) 4.487 5.494 ( -1.753 -6.680 0.000) 6.906 5.494 ( 1.753 -6.680 0.000) 6.906 5.736 ( -0.244 -1.524 0.000) 1.544 5.736 ( 0.244 -1.524 0.000) 1.544 5.768 ( -0.755 -4.119 0.000) 4.187 5.768 ( 0.755 -4.119 0.000) 4.187 6.027 ( -0.328 5.009 0.000) 5.020 6.027 ( 0.328 5.009 0.000) 5.020 6.137 ( -0.535 2.050 0.000) 2.119 6.137 ( 0.535 2.050 0.000) 2.119 6.203 ( -0.748 -0.118 0.000) 0.757 6.203 ( 0.748 -0.118 0.000) 0.757 6.283 ( -1.538 -3.325 0.000) 3.663 6.283 ( 1.538 -3.325 0.000) 3.663 6.362 ( -3.450 3.052 0.000) 4.606 6.362 ( 3.450 3.052 0.000) 4.606 6.613 ( -0.723 -8.869 0.000) 8.899 6.613 ( 0.723 -8.869 0.000) 8.899 7.112 ( -2.874 8.431 0.000) 8.908 7.112 ( 2.874 8.431 0.000) 8.908 7.318 ( -0.332 -0.999 0.000) 1.053 7.318 ( 0.332 -0.999 0.000) 1.053 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -2.287 0.000) 2.287 0.862 ( 0.000 2.287 0.000) 2.287 0.869 ( 0.000 -5.298 0.000) 5.298 0.869 ( 0.000 5.298 0.000) 5.298 0.951 ( 0.000 -9.960 0.000) 9.960 0.951 ( 0.000 9.960 0.000) 9.960 1.114 ( 0.000 -2.098 0.000) 2.098 1.114 ( 0.000 2.098 0.000) 2.098 1.177 ( 0.000 -4.789 0.000) 4.789 1.177 ( 0.000 4.789 0.000) 4.789 1.250 ( 0.000 -4.489 0.000) 4.489 1.250 ( 0.000 4.489 0.000) 4.489 1.283 ( 0.000 -1.953 0.000) 1.953 1.283 ( 0.000 1.953 0.000) 1.953 1.417 ( 0.000 -3.267 0.000) 3.267 1.417 ( 0.000 3.267 0.000) 3.267 1.463 ( 0.000 -7.344 0.000) 7.344 1.463 ( 0.000 7.344 0.000) 7.344 1.499 ( 0.000 -3.730 0.000) 3.730 1.499 ( 0.000 3.730 0.000) 3.730 1.583 ( 0.000 -5.215 0.000) 5.215 1.583 ( 0.000 5.215 0.000) 5.215 1.679 ( 0.000 -4.388 0.000) 4.388 1.679 ( 0.000 4.388 0.000) 4.388 1.774 ( 0.000 -6.560 0.000) 6.560 1.774 ( 0.000 6.560 0.000) 6.560 1.829 ( 0.000 -17.555 0.000) 17.555 1.829 ( 0.000 17.555 0.000) 17.555 1.964 ( 0.000 -6.628 0.000) 6.628 1.964 ( 0.000 6.628 0.000) 6.628 1.983 ( 0.000 -1.579 0.000) 1.579 1.983 ( 0.000 1.579 0.000) 1.579 2.354 ( 0.000 -2.302 0.000) 2.302 2.354 ( 0.000 2.302 0.000) 2.302 2.364 ( 0.000 -4.869 0.000) 4.869 2.364 ( 0.000 4.869 0.000) 4.869 2.408 ( 0.000 -16.464 0.000) 16.464 2.408 ( 0.000 16.464 0.000) 16.464 2.454 ( 0.000 -0.017 0.000) 0.017 2.454 ( 0.000 0.017 0.000) 0.017 2.678 ( 0.000 -1.251 0.000) 1.251 2.678 ( 0.000 1.251 0.000) 1.251 2.790 ( 0.000 -12.481 0.000) 12.481 2.790 ( 0.000 12.481 0.000) 12.481 2.845 ( 0.000 -9.738 0.000) 9.738 2.845 ( 0.000 9.738 0.000) 9.738 3.107 ( 0.000 -3.460 0.000) 3.460 3.107 ( 0.000 3.460 0.000) 3.460 3.140 ( 0.000 -3.960 0.000) 3.960 3.140 ( 0.000 3.960 0.000) 3.960 3.166 ( 0.000 -1.261 0.000) 1.261 3.166 ( 0.000 1.261 0.000) 1.261 3.227 ( 0.000 -0.986 0.000) 0.986 3.227 ( 0.000 0.986 0.000) 0.986 3.322 ( 0.000 -5.486 0.000) 5.486 3.322 ( 0.000 5.486 0.000) 5.486 3.480 ( 0.000 -2.422 0.000) 2.422 3.480 ( 0.000 2.422 0.000) 2.422 3.515 ( 0.000 -1.215 0.000) 1.215 3.515 ( 0.000 1.215 0.000) 1.215 4.136 ( 0.000 -7.319 0.000) 7.319 4.136 ( 0.000 7.319 0.000) 7.319 4.141 ( 0.000 -2.432 0.000) 2.432 4.141 ( 0.000 2.432 0.000) 2.432 4.406 ( 0.000 -4.343 0.000) 4.343 4.406 ( 0.000 4.343 0.000) 4.343 4.441 ( 0.000 -3.582 0.000) 3.582 4.441 ( 0.000 3.582 0.000) 3.582 4.950 ( 0.000 -2.126 0.000) 2.126 4.950 ( 0.000 2.126 0.000) 2.126 5.051 ( 0.000 -5.162 0.000) 5.162 5.051 ( 0.000 5.162 0.000) 5.162 5.254 ( 0.000 -8.646 0.000) 8.646 5.254 ( 0.000 8.646 0.000) 8.646 5.387 ( 0.000 -7.308 0.000) 7.308 5.387 ( 0.000 7.308 0.000) 7.308 5.690 ( 0.000 -2.419 0.000) 2.419 5.690 ( 0.000 2.419 0.000) 2.419 5.757 ( 0.000 -0.908 0.000) 0.908 5.757 ( 0.000 0.908 0.000) 0.908 6.088 ( 0.000 -2.218 0.000) 2.218 6.088 ( 0.000 2.218 0.000) 2.218 6.165 ( 0.000 -2.762 0.000) 2.762 6.165 ( 0.000 2.762 0.000) 2.762 6.181 ( 0.000 -1.147 0.000) 1.147 6.181 ( 0.000 1.147 0.000) 1.147 6.250 ( 0.000 -4.361 0.000) 4.361 6.250 ( 0.000 4.361 0.000) 4.361 6.358 ( 0.000 -9.506 0.000) 9.506 6.358 ( 0.000 9.506 0.000) 9.506 6.539 ( 0.000 -4.661 0.000) 4.661 6.539 ( 0.000 4.661 0.000) 4.661 7.235 ( 0.000 -7.561 0.000) 7.561 7.235 ( 0.000 7.561 0.000) 7.561 7.292 ( 0.000 -2.626 0.000) 2.626 7.292 ( 0.000 2.626 0.000) 2.626 ======================= Grid point 17 (11/48) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -5.530 -7.025 0.000) 8.940 0.794 ( -5.530 7.025 0.000) 8.940 0.814 ( -5.233 -1.627 0.000) 5.481 0.814 ( -5.233 1.627 0.000) 5.481 0.931 ( -1.308 -5.759 0.000) 5.906 0.931 ( -1.308 5.759 0.000) 5.906 0.993 ( -6.849 -2.818 0.000) 7.406 0.993 ( -6.849 2.818 0.000) 7.406 1.200 ( 3.030 -2.946 0.000) 4.226 1.200 ( 3.030 2.946 0.000) 4.226 1.257 ( 0.495 -3.585 0.000) 3.619 1.257 ( 0.495 3.585 0.000) 3.619 1.312 ( -0.251 -1.030 0.000) 1.060 1.312 ( -0.251 1.030 0.000) 1.060 1.391 ( -3.112 -0.984 0.000) 3.264 1.391 ( -3.112 0.984 0.000) 3.264 1.510 ( 1.072 -5.993 0.000) 6.088 1.510 ( 1.072 5.993 0.000) 6.088 1.511 ( 3.335 -5.355 0.000) 6.309 1.511 ( 3.335 5.355 0.000) 6.309 1.588 ( 0.331 -5.247 0.000) 5.258 1.588 ( 0.331 5.247 0.000) 5.258 1.612 ( -2.179 -4.843 0.000) 5.310 1.612 ( -2.179 4.843 0.000) 5.310 1.842 ( 3.201 -4.766 0.000) 5.741 1.842 ( 3.201 4.766 0.000) 5.741 1.903 ( 5.999 -16.219 0.000) 17.293 1.903 ( 5.999 16.219 0.000) 17.293 1.949 ( -1.844 -2.492 0.000) 3.100 1.949 ( -1.844 2.492 0.000) 3.100 2.000 ( 1.376 -10.158 0.000) 10.251 2.000 ( 1.376 10.158 0.000) 10.251 2.357 ( 0.274 -6.852 0.000) 6.857 2.357 ( 0.274 6.852 0.000) 6.857 2.387 ( 1.742 -5.963 0.000) 6.212 2.387 ( 1.742 5.963 0.000) 6.212 2.421 ( -2.342 -8.810 0.000) 9.116 2.421 ( -2.342 8.810 0.000) 9.116 2.422 ( 1.039 -9.942 0.000) 9.997 2.422 ( 1.039 9.942 0.000) 9.997 2.699 ( 2.189 -4.692 0.000) 5.178 2.699 ( 2.189 4.692 0.000) 5.178 2.793 ( -0.108 -11.806 0.000) 11.806 2.793 ( -0.108 11.806 0.000) 11.806 2.892 ( 4.177 -5.664 0.000) 7.038 2.892 ( 4.177 5.664 0.000) 7.038 3.087 ( -1.342 -4.219 0.000) 4.427 3.087 ( -1.342 4.219 0.000) 4.427 3.115 ( -2.453 -4.206 0.000) 4.869 3.115 ( -2.453 4.206 0.000) 4.869 3.146 ( -7.546 -1.891 0.000) 7.780 3.146 ( -7.546 1.891 0.000) 7.780 3.199 ( 2.760 -3.017 0.000) 4.089 3.199 ( 2.760 3.017 0.000) 4.089 3.292 ( -1.497 -4.808 0.000) 5.035 3.292 ( -1.497 4.808 0.000) 5.035 3.475 ( -0.383 -3.538 0.000) 3.559 3.475 ( -0.383 3.538 0.000) 3.559 3.501 ( -1.393 -4.754 0.000) 4.954 3.501 ( -1.393 4.754 0.000) 4.954 4.148 ( 0.940 -7.125 0.000) 7.187 4.148 ( 0.940 7.125 0.000) 7.187 4.153 ( 0.929 -1.519 0.000) 1.780 4.153 ( 0.929 1.519 0.000) 1.780 4.407 ( 0.234 -3.563 0.000) 3.571 4.407 ( 0.234 3.563 0.000) 3.571 4.435 ( -0.572 -4.533 0.000) 4.569 4.435 ( -0.572 4.533 0.000) 4.569 4.964 ( 1.353 -2.380 0.000) 2.738 4.964 ( 1.353 2.380 0.000) 2.738 5.033 ( -1.499 -4.624 0.000) 4.861 5.033 ( -1.499 4.624 0.000) 4.861 5.288 ( 2.703 -9.552 0.000) 9.927 5.288 ( 2.703 9.552 0.000) 9.927 5.375 ( -1.187 -8.037 0.000) 8.124 5.375 ( -1.187 8.037 0.000) 8.124 5.701 ( 0.950 -1.347 0.000) 1.648 5.701 ( 0.950 1.347 0.000) 1.648 5.746 ( -1.007 -0.854 0.000) 1.320 5.746 ( -1.007 0.854 0.000) 1.320 6.099 ( 1.023 -3.151 0.000) 3.313 6.099 ( 1.023 3.151 0.000) 3.313 6.154 ( -1.036 -3.682 0.000) 3.825 6.154 ( -1.036 3.682 0.000) 3.825 6.191 ( 0.921 -1.215 0.000) 1.525 6.191 ( 0.921 1.215 0.000) 1.525 6.233 ( -1.153 -3.687 0.000) 3.863 6.233 ( -1.153 3.687 0.000) 3.863 6.394 ( 2.952 -8.544 0.000) 9.040 6.394 ( 2.952 8.544 0.000) 9.040 6.515 ( -2.213 -5.240 0.000) 5.688 6.515 ( -2.213 5.240 0.000) 5.688 7.240 ( 0.512 -7.089 0.000) 7.107 7.240 ( 0.512 7.089 0.000) 7.107 7.279 ( -1.093 -3.726 0.000) 3.883 7.279 ( -1.093 3.726 0.000) 3.883 ======================= Grid point 19 (12/48) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.826 -6.854 0.000) 6.904 0.729 ( 0.826 -6.854 0.000) 6.904 0.729 ( -0.826 6.854 0.000) 6.904 0.729 ( 0.826 6.854 0.000) 6.904 0.922 ( -0.893 -3.507 0.000) 3.619 0.922 ( 0.893 -3.507 0.000) 3.619 0.922 ( -0.893 3.507 0.000) 3.619 0.922 ( 0.893 3.507 0.000) 3.619 1.260 ( -1.192 -0.771 0.000) 1.420 1.260 ( 1.192 -0.771 0.000) 1.420 1.260 ( -1.192 0.771 0.000) 1.420 1.260 ( 1.192 0.771 0.000) 1.420 1.315 ( -2.606 -0.943 0.000) 2.771 1.315 ( -2.606 0.943 0.000) 2.771 1.315 ( 2.606 -0.943 0.000) 2.771 1.315 ( 2.606 0.943 0.000) 2.771 1.534 ( -0.810 -5.709 0.000) 5.766 1.534 ( 0.810 -5.709 0.000) 5.766 1.534 ( -0.810 5.709 0.000) 5.766 1.534 ( 0.810 5.709 0.000) 5.766 1.597 ( -0.364 -5.532 0.000) 5.544 1.597 ( 0.364 -5.532 0.000) 5.544 1.597 ( -0.364 5.532 0.000) 5.544 1.597 ( 0.364 5.532 0.000) 5.544 1.902 ( -2.712 -4.507 0.000) 5.260 1.902 ( 2.712 -4.507 0.000) 5.260 1.902 ( -2.712 4.507 0.000) 5.260 1.902 ( 2.712 4.507 0.000) 5.260 1.995 ( -2.541 -12.791 0.000) 13.041 1.995 ( 2.541 -12.791 0.000) 13.041 1.995 ( -2.541 12.791 0.000) 13.041 1.995 ( 2.541 12.791 0.000) 13.041 2.371 ( -1.382 -11.576 0.000) 11.659 2.371 ( 1.382 -11.576 0.000) 11.659 2.371 ( -1.382 11.576 0.000) 11.659 2.371 ( 1.382 11.576 0.000) 11.659 2.427 ( -0.863 -4.570 0.000) 4.650 2.427 ( 0.863 -4.570 0.000) 4.650 2.427 ( -0.863 4.570 0.000) 4.650 2.427 ( 0.863 4.569 0.000) 4.650 2.761 ( -3.197 -8.953 0.000) 9.507 2.761 ( 3.197 -8.953 0.000) 9.507 2.761 ( -3.197 8.953 0.000) 9.507 2.761 ( 3.197 8.953 0.000) 9.507 2.995 ( -6.171 -2.689 0.000) 6.731 2.995 ( -6.171 2.689 0.000) 6.731 2.995 ( 6.171 -2.689 0.000) 6.731 2.995 ( 6.171 2.689 0.000) 6.731 3.077 ( -0.893 -4.688 0.000) 4.772 3.077 ( 0.893 -4.688 0.000) 4.772 3.077 ( -0.893 4.688 0.000) 4.772 3.077 ( 0.893 4.688 0.000) 4.772 3.256 ( -2.484 -3.190 0.000) 4.043 3.256 ( 2.484 -3.190 0.000) 4.043 3.256 ( -2.484 3.190 0.000) 4.043 3.256 ( 2.484 3.190 0.000) 4.043 3.475 ( -0.697 -5.279 0.000) 5.325 3.475 ( 0.697 -5.279 0.000) 5.325 3.475 ( -0.697 5.279 0.000) 5.325 3.475 ( 0.697 5.279 0.000) 5.325 4.162 ( -0.244 -5.474 0.000) 5.479 4.162 ( 0.244 -5.474 0.000) 5.479 4.162 ( -0.244 5.474 0.000) 5.479 4.162 ( 0.244 5.474 0.000) 5.479 4.419 ( -0.902 -4.307 0.000) 4.400 4.419 ( 0.902 -4.307 0.000) 4.400 4.419 ( -0.902 4.307 0.000) 4.400 4.419 ( 0.902 4.307 0.000) 4.400 4.998 ( -1.862 -3.257 0.000) 3.752 4.998 ( 1.862 -3.257 0.000) 3.752 4.998 ( -1.862 3.257 0.000) 3.752 4.998 ( 1.862 3.257 0.000) 3.752 5.340 ( -2.263 -9.209 0.000) 9.483 5.340 ( 2.263 -9.209 0.000) 9.483 5.340 ( -2.263 9.209 0.000) 9.483 5.340 ( 2.263 9.209 0.000) 9.483 5.723 ( -1.191 -0.534 0.000) 1.306 5.723 ( -1.191 0.534 0.000) 1.306 5.723 ( 1.191 -0.534 0.000) 1.306 5.723 ( 1.191 0.534 0.000) 1.306 6.126 ( -1.586 -4.331 0.000) 4.612 6.126 ( 1.586 -4.331 0.000) 4.612 6.126 ( -1.586 4.331 0.000) 4.612 6.126 ( 1.586 4.331 0.000) 4.612 6.212 ( -1.070 -1.932 0.000) 2.208 6.212 ( 1.070 -1.932 0.000) 2.208 6.212 ( -1.070 1.932 0.000) 2.208 6.212 ( 1.070 1.932 0.000) 2.208 6.458 ( -3.265 -6.790 0.000) 7.535 6.458 ( 3.265 -6.790 0.000) 7.535 6.458 ( -3.265 6.790 0.000) 7.535 6.458 ( 3.265 6.790 0.000) 7.535 7.256 ( -1.073 -5.680 0.000) 5.781 7.256 ( 1.073 -5.680 0.000) 5.781 7.256 ( -1.073 5.680 0.000) 5.781 7.256 ( 1.073 5.680 0.000) 5.781 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 0.000 11.612) 11.612 0.379 ( 0.000 0.000 15.739) 15.739 0.556 ( 0.000 0.000 25.477) 25.477 0.783 ( 0.000 0.000 0.789) 0.789 0.793 ( 0.000 0.000 0.176) 0.176 0.840 ( 0.000 0.000 2.626) 2.626 0.847 ( 0.000 0.000 0.074) 0.074 0.977 ( 0.000 0.000 -3.926) 3.926 1.004 ( 0.000 0.000 4.811) 4.811 1.116 ( 0.000 0.000 2.873) 2.873 1.165 ( 0.000 0.000 -0.356) 0.356 1.197 ( 0.000 0.000 -0.520) 0.520 1.198 ( 0.000 0.000 2.377) 2.377 1.255 ( 0.000 0.000 0.551) 0.551 1.264 ( 0.000 0.000 -0.169) 0.169 1.367 ( 0.000 0.000 1.848) 1.848 1.370 ( 0.000 0.000 1.395) 1.395 1.401 ( 0.000 0.000 0.890) 0.890 1.403 ( 0.000 0.000 0.803) 0.803 1.464 ( 0.000 0.000 -1.282) 1.282 1.498 ( 0.000 0.000 -4.439) 4.439 1.533 ( 0.000 0.000 -0.269) 0.269 1.553 ( 0.000 0.000 -0.294) 0.294 1.669 ( 0.000 0.000 -1.138) 1.138 1.697 ( 0.000 0.000 -6.285) 6.285 1.811 ( 0.000 0.000 0.855) 0.855 1.819 ( 0.000 0.000 1.123) 1.123 1.978 ( 0.000 0.000 1.963) 1.963 1.984 ( 0.000 0.000 -0.088) 0.088 1.993 ( 0.000 0.000 -0.756) 0.756 2.096 ( 0.000 0.000 5.403) 5.403 2.128 ( 0.000 0.000 1.783) 1.783 2.213 ( 0.000 0.000 -1.140) 1.140 2.244 ( 0.000 0.000 -1.391) 1.391 2.267 ( 0.000 0.000 4.892) 4.892 2.316 ( 0.000 0.000 1.236) 1.236 2.332 ( 0.000 0.000 1.284) 1.284 2.372 ( 0.000 0.000 -7.137) 7.137 2.529 ( 0.000 0.000 1.688) 1.688 2.568 ( 0.000 0.000 4.269) 4.269 2.618 ( 0.000 0.000 4.904) 4.904 2.651 ( 0.000 0.000 -1.940) 1.940 2.653 ( 0.000 0.000 1.870) 1.870 2.780 ( 0.000 0.000 3.139) 3.139 2.838 ( 0.000 0.000 -2.067) 2.067 2.871 ( 0.000 0.000 -2.344) 2.344 3.038 ( 0.000 0.000 0.233) 0.233 3.051 ( 0.000 0.000 -1.610) 1.610 3.114 ( 0.000 0.000 -2.592) 2.592 3.162 ( 0.000 0.000 2.692) 2.692 3.170 ( 0.000 0.000 -2.999) 2.999 3.239 ( 0.000 0.000 -1.593) 1.593 3.306 ( 0.000 0.000 -3.989) 3.989 3.431 ( 0.000 0.000 -1.944) 1.944 3.491 ( 0.000 0.000 -4.516) 4.516 3.533 ( 0.000 0.000 -2.296) 2.296 3.576 ( 0.000 0.000 -1.147) 1.147 3.589 ( 0.000 0.000 -0.235) 0.235 3.625 ( 0.000 0.000 -5.096) 5.096 3.653 ( 0.000 0.000 -2.788) 2.788 3.827 ( 0.000 0.000 1.378) 1.378 3.940 ( 0.000 0.000 -0.608) 0.608 3.962 ( 0.000 0.000 6.684) 6.684 4.039 ( 0.000 0.000 -4.286) 4.286 4.261 ( 0.000 0.000 4.850) 4.850 4.266 ( 0.000 0.000 -9.774) 9.774 4.426 ( 0.000 0.000 -3.414) 3.414 4.510 ( 0.000 0.000 0.806) 0.806 4.723 ( 0.000 0.000 4.301) 4.301 4.856 ( 0.000 0.000 5.844) 5.844 5.054 ( 0.000 0.000 0.668) 0.668 5.116 ( 0.000 0.000 -8.974) 8.974 5.169 ( 0.000 0.000 -2.318) 2.318 5.358 ( 0.000 0.000 -0.820) 0.820 5.644 ( 0.000 0.000 -0.499) 0.499 5.674 ( 0.000 0.000 0.125) 0.125 5.769 ( 0.000 0.000 2.325) 2.325 5.803 ( 0.000 0.000 2.353) 2.353 5.868 ( 0.000 0.000 -0.090) 0.090 5.869 ( 0.000 0.000 -0.119) 0.119 5.879 ( 0.000 0.000 0.419) 0.419 5.895 ( 0.000 0.000 0.238) 0.238 5.994 ( 0.000 0.000 3.081) 3.081 6.158 ( 0.000 0.000 0.469) 0.469 6.169 ( 0.000 0.000 2.515) 2.515 6.185 ( 0.000 0.000 0.783) 0.783 6.227 ( 0.000 0.000 -1.177) 1.177 6.235 ( 0.000 0.000 1.736) 1.736 6.322 ( 0.000 0.000 -2.166) 2.166 6.396 ( 0.000 0.000 8.569) 8.569 6.748 ( 0.000 0.000 -3.390) 3.390 6.812 ( 0.000 0.000 -4.452) 4.452 6.823 ( 0.000 0.000 -1.602) 1.602 7.049 ( 0.000 0.000 -1.918) 1.918 7.273 ( 0.000 0.000 1.446) 1.446 7.414 ( 0.000 0.000 -1.636) 1.636 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 10.923 0.000 8.097) 13.597 0.494 ( 9.495 0.000 9.820) 13.660 0.615 ( 5.365 0.000 18.936) 19.681 0.780 ( -0.429 0.000 0.595) 0.733 0.788 ( -0.457 0.000 0.224) 0.509 0.813 ( -3.411 0.000 0.810) 3.506 0.828 ( 0.247 0.000 6.663) 6.668 1.021 ( 1.706 0.000 4.481) 4.795 1.035 ( 3.852 0.000 -3.993) 5.548 1.137 ( -2.845 0.000 1.024) 3.024 1.162 ( 5.378 0.000 1.062) 5.482 1.179 ( -0.371 0.000 0.613) 0.717 1.211 ( -1.051 0.000 -0.023) 1.051 1.237 ( 1.156 0.000 1.368) 1.791 1.280 ( 0.019 0.000 0.812) 0.812 1.291 ( -7.333 0.000 4.290) 8.495 1.361 ( 0.190 0.000 0.732) 0.756 1.376 ( -0.064 0.000 0.700) 0.703 1.426 ( 1.962 0.000 1.338) 2.375 1.449 ( -0.211 0.000 -2.177) 2.187 1.485 ( -1.968 0.000 -3.240) 3.791 1.512 ( -1.918 0.000 0.572) 2.002 1.544 ( -3.800 0.000 -4.661) 6.014 1.662 ( -2.781 0.000 -6.414) 6.990 1.671 ( 0.635 0.000 3.735) 3.789 1.750 ( -1.045 0.000 -2.892) 3.075 1.939 ( -4.570 0.000 -1.204) 4.726 1.996 ( 1.623 0.000 2.227) 2.756 1.996 ( 4.891 0.000 -0.103) 4.892 2.064 ( 6.431 0.000 0.136) 6.432 2.074 ( -4.464 0.000 -1.062) 4.589 2.078 ( -1.739 0.000 4.674) 4.987 2.138 ( -5.528 0.000 3.513) 6.550 2.228 ( -1.334 0.000 0.281) 1.364 2.234 ( 0.201 0.000 -0.021) 0.202 2.298 ( -1.662 0.000 1.186) 2.042 2.402 ( 1.509 0.000 -1.998) 2.504 2.418 ( 6.971 0.000 -0.006) 6.971 2.508 ( -2.017 0.000 1.151) 2.322 2.586 ( 1.351 0.000 4.003) 4.225 2.625 ( 2.393 0.000 3.477) 4.221 2.661 ( 0.505 0.000 -1.506) 1.588 2.686 ( 2.230 0.000 2.356) 3.244 2.753 ( -2.300 0.000 2.846) 3.659 2.796 ( -3.087 0.000 -1.783) 3.565 2.841 ( -5.010 0.000 -1.138) 5.138 3.058 ( 5.082 0.000 -1.219) 5.226 3.076 ( 4.202 0.000 -3.001) 5.164 3.133 ( 0.976 0.000 -3.524) 3.656 3.176 ( 2.674 0.000 2.021) 3.352 3.179 ( 0.871 0.000 -2.955) 3.081 3.241 ( -0.085 0.000 -3.184) 3.185 3.347 ( 2.860 0.000 -3.135) 4.243 3.384 ( -5.274 0.000 -2.535) 5.852 3.477 ( -4.092 0.000 -2.132) 4.615 3.501 ( 0.255 0.000 -5.006) 5.012 3.580 ( -3.663 0.000 -4.889) 6.110 3.582 ( -3.933 0.000 -0.919) 4.039 3.604 ( 1.632 0.000 -3.652) 4.000 3.649 ( -0.031 0.000 -2.908) 2.908 3.786 ( -3.379 0.000 1.789) 3.823 3.831 ( -2.618 0.000 2.221) 3.433 4.021 ( 4.510 0.000 4.627) 6.461 4.161 ( 5.892 0.000 -6.313) 8.636 4.189 ( -3.793 0.000 5.806) 6.935 4.264 ( -0.339 0.000 -9.431) 9.437 4.480 ( 3.451 0.000 -0.468) 3.482 4.561 ( 1.616 0.000 1.335) 2.096 4.750 ( 2.428 0.000 4.844) 5.419 4.843 ( -1.311 0.000 5.828) 5.973 5.024 ( -0.713 0.000 -1.969) 2.094 5.077 ( -2.654 0.000 -6.369) 6.900 5.210 ( 3.890 0.000 -0.497) 3.922 5.360 ( -2.025 0.000 0.965) 2.243 5.664 ( 2.723 0.000 -1.301) 3.018 5.760 ( 1.956 0.000 -0.784) 2.107 5.787 ( 0.245 0.000 0.444) 0.507 5.839 ( 1.714 0.000 1.065) 2.018 5.866 ( -0.061 0.000 0.082) 0.102 5.869 ( -0.131 0.000 0.046) 0.138 5.884 ( 0.529 0.000 0.191) 0.562 5.898 ( 0.137 0.000 0.070) 0.154 5.988 ( 2.625 0.000 -0.579) 2.688 6.147 ( -2.472 0.000 1.211) 2.753 6.178 ( 1.966 0.000 0.061) 1.967 6.182 ( 0.203 0.000 2.503) 2.511 6.215 ( -1.404 0.000 1.383) 1.971 6.242 ( 1.663 0.000 -0.393) 1.709 6.295 ( -2.518 0.000 -1.830) 3.113 6.358 ( -3.138 0.000 4.618) 5.583 6.761 ( 0.825 0.000 -1.443) 1.662 6.789 ( -0.932 0.000 -1.017) 1.380 6.882 ( 4.274 0.000 -4.328) 6.083 7.038 ( -1.730 0.000 -3.349) 3.769 7.288 ( 1.273 0.000 1.278) 1.804 7.369 ( -2.970 0.000 1.083) 3.161 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -6.309 0.000 10.931) 12.621 0.604 ( 6.309 0.000 10.931) 12.621 0.685 ( -8.363 0.000 3.308) 8.994 0.685 ( 8.363 0.000 3.308) 8.994 0.784 ( -0.179 0.000 0.625) 0.650 0.784 ( 0.179 0.000 0.625) 0.650 0.968 ( -10.434 0.000 4.586) 11.397 0.968 ( 10.434 0.000 4.586) 11.397 1.070 ( -3.188 0.000 3.233) 4.541 1.070 ( 3.188 0.000 3.233) 4.541 1.186 ( -0.954 0.000 0.408) 1.038 1.186 ( 0.954 0.000 0.408) 1.038 1.266 ( -1.230 0.000 1.055) 1.620 1.266 ( 1.230 0.000 1.055) 1.620 1.281 ( -7.815 0.000 -0.097) 7.816 1.281 ( 7.815 0.000 -0.097) 7.816 1.365 ( -10.333 0.000 -2.416) 10.612 1.365 ( 10.333 0.000 -2.416) 10.612 1.370 ( -0.503 0.000 0.149) 0.525 1.370 ( 0.503 0.000 0.149) 0.525 1.469 ( -2.210 0.000 1.535) 2.691 1.469 ( 2.210 0.000 1.535) 2.691 1.572 ( -5.391 0.000 -2.967) 6.153 1.572 ( 5.391 0.000 -2.967) 6.153 1.741 ( -2.534 0.000 -2.847) 3.811 1.741 ( 2.534 0.000 -2.847) 3.811 1.912 ( -4.456 0.000 2.513) 5.115 1.912 ( 4.456 0.000 2.513) 5.115 2.036 ( -2.215 0.000 3.223) 3.911 2.036 ( 2.215 0.000 3.223) 3.911 2.083 ( -2.306 0.000 -1.026) 2.524 2.083 ( 2.306 0.000 -1.026) 2.524 2.171 ( -4.219 0.000 1.499) 4.477 2.171 ( 4.219 0.000 1.499) 4.477 2.259 ( -1.956 0.000 0.872) 2.142 2.259 ( 1.956 0.000 0.872) 2.142 2.452 ( -3.365 0.000 -0.317) 3.380 2.452 ( 3.365 0.000 -0.317) 3.380 2.562 ( -5.597 0.000 0.842) 5.660 2.562 ( 5.597 0.000 0.842) 5.660 2.665 ( -0.731 0.000 1.128) 1.344 2.665 ( 0.731 0.000 1.128) 1.344 2.737 ( -2.688 0.000 2.058) 3.386 2.737 ( 2.688 0.000 2.058) 3.386 2.738 ( -2.829 0.000 -0.983) 2.995 2.738 ( 2.829 0.000 -0.983) 2.995 3.142 ( -0.946 0.000 -3.817) 3.932 3.142 ( 0.946 0.000 -3.817) 3.932 3.175 ( -2.846 0.000 -3.347) 4.393 3.175 ( 2.846 0.000 -3.347) 4.393 3.263 ( -6.098 0.000 -0.187) 6.100 3.263 ( 6.098 0.000 -0.187) 6.100 3.295 ( -7.246 0.000 -4.410) 8.483 3.295 ( 7.246 0.000 -4.410) 8.483 3.469 ( -4.385 0.000 0.632) 4.430 3.469 ( 4.385 0.000 0.632) 4.430 3.513 ( -2.113 0.000 -5.637) 6.020 3.513 ( 2.113 0.000 -5.637) 6.020 3.638 ( -1.201 0.000 -3.260) 3.475 3.638 ( 1.201 0.000 -3.260) 3.475 3.789 ( -1.948 0.000 2.319) 3.029 3.789 ( 1.948 0.000 2.319) 3.029 4.111 ( -4.261 0.000 4.355) 6.093 4.111 ( 4.261 0.000 4.355) 6.093 4.241 ( -2.302 0.000 -8.349) 8.660 4.241 ( 2.302 0.000 -8.349) 8.660 4.546 ( -2.587 0.000 2.265) 3.439 4.546 ( 2.587 0.000 2.265) 3.439 4.804 ( -2.552 0.000 5.573) 6.130 4.804 ( 2.552 0.000 5.573) 6.130 5.035 ( -1.497 0.000 -5.169) 5.381 5.035 ( 1.497 0.000 -5.169) 5.381 5.293 ( -4.130 0.000 1.742) 4.482 5.293 ( 4.130 0.000 1.742) 4.482 5.735 ( -3.665 0.000 -1.531) 3.972 5.735 ( 3.665 0.000 -1.531) 3.972 5.810 ( -1.961 0.000 2.012) 2.809 5.810 ( 1.961 0.000 2.012) 2.809 5.866 ( -0.109 0.000 0.160) 0.193 5.866 ( 0.109 0.000 0.160) 0.193 5.895 ( -0.426 0.000 0.016) 0.427 5.895 ( 0.426 0.000 0.016) 0.427 6.082 ( -4.304 0.000 0.731) 4.365 6.082 ( 4.304 0.000 0.731) 4.365 6.190 ( -0.884 0.000 0.812) 1.200 6.190 ( 0.884 0.000 0.812) 1.200 6.233 ( -3.309 0.000 -0.932) 3.438 6.233 ( 3.309 0.000 -0.932) 3.438 6.293 ( -3.102 0.000 0.551) 3.150 6.293 ( 3.102 0.000 0.551) 3.150 6.775 ( -0.605 0.000 -0.174) 0.629 6.775 ( 0.605 0.000 -0.174) 0.629 6.974 ( -4.399 0.000 -4.033) 5.968 6.974 ( 4.399 0.000 -4.033) 5.968 7.320 ( -1.985 0.000 1.383) 2.419 7.320 ( 1.985 0.000 1.383) 2.419 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 9.368 8.582) 12.705 0.425 ( 0.000 13.567 6.447) 15.021 0.809 ( 0.000 2.433 0.863) 2.581 0.834 ( 0.000 3.791 0.515) 3.826 0.835 ( 0.000 5.170 5.366) 7.451 0.878 ( 0.000 17.283 10.265) 20.101 0.915 ( 0.000 6.270 -0.301) 6.277 0.989 ( 0.000 1.814 -3.540) 3.978 1.102 ( 0.000 0.126 2.797) 2.800 1.135 ( 0.000 6.175 1.192) 6.289 1.188 ( 0.000 -0.434 0.455) 0.629 1.241 ( 0.000 4.845 4.491) 6.606 1.253 ( 0.000 -0.040 -0.561) 0.562 1.278 ( 0.000 5.170 1.043) 5.274 1.313 ( 0.000 5.548 -1.900) 5.865 1.348 ( 0.000 -1.381 2.362) 2.736 1.361 ( 0.000 -2.133 1.271) 2.483 1.377 ( 0.000 0.902 0.816) 1.217 1.442 ( 0.000 3.226 1.820) 3.704 1.505 ( 0.000 0.879 -4.389) 4.476 1.509 ( 0.000 0.339 0.116) 0.358 1.562 ( 0.000 2.696 -0.433) 2.731 1.600 ( 0.000 5.135 -4.501) 6.828 1.666 ( 0.000 4.991 -0.165) 4.993 1.682 ( 0.000 -1.348 -5.643) 5.802 1.792 ( 0.000 -2.569 1.675) 3.067 1.795 ( 0.000 -0.858 0.766) 1.150 1.944 ( 0.000 -4.885 -0.292) 4.893 1.979 ( 0.000 -0.417 -1.546) 1.602 1.985 ( 0.000 -1.092 0.121) 1.099 2.084 ( 0.000 2.722 2.808) 3.910 2.116 ( 0.000 -5.418 -1.955) 5.760 2.163 ( 0.000 -0.707 4.587) 4.641 2.213 ( 0.000 -0.833 2.719) 2.844 2.265 ( 0.000 -2.800 -3.134) 4.202 2.340 ( 0.000 2.984 0.493) 3.024 2.400 ( 0.000 1.833 -2.298) 2.939 2.403 ( 0.000 4.263 3.104) 5.273 2.499 ( 0.000 2.822 3.287) 4.332 2.548 ( 0.000 1.375 2.162) 2.562 2.583 ( 0.000 -5.878 4.086) 7.159 2.629 ( 0.000 -2.225 -3.975) 4.556 2.745 ( 0.000 -1.960 1.496) 2.466 2.822 ( 0.000 -5.354 -1.748) 5.633 2.858 ( 0.000 7.059 -5.952) 9.234 2.932 ( 0.000 8.477 -2.212) 8.760 3.047 ( 0.000 -5.394 -3.496) 6.428 3.056 ( 0.000 1.155 -2.880) 3.103 3.074 ( 0.000 0.388 -0.416) 0.569 3.125 ( 0.000 -0.734 0.709) 1.021 3.185 ( 0.000 -1.183 -2.415) 2.689 3.210 ( 0.000 -1.650 -1.474) 2.212 3.254 ( 0.000 -4.325 -3.099) 5.321 3.425 ( 0.000 -2.815 -2.665) 3.876 3.495 ( 0.000 -7.341 0.249) 7.346 3.496 ( 0.000 -1.148 -2.873) 3.094 3.529 ( 0.000 -2.213 -2.437) 3.292 3.552 ( 0.000 -3.109 -2.367) 3.908 3.616 ( 0.000 -0.984 -0.893) 1.329 3.642 ( 0.000 -1.009 -1.109) 1.499 3.786 ( 0.000 1.224 2.287) 2.594 4.021 ( 0.000 7.198 -2.342) 7.569 4.088 ( 0.000 3.099 -4.437) 5.412 4.107 ( 0.000 7.765 2.259) 8.087 4.257 ( 0.000 -0.581 -8.330) 8.350 4.316 ( 0.000 5.143 0.568) 5.175 4.406 ( 0.000 -1.787 -2.372) 2.970 4.523 ( 0.000 0.967 -0.004) 0.967 4.788 ( 0.000 5.422 2.210) 5.855 4.898 ( 0.000 3.186 4.118) 5.206 4.980 ( 0.000 -4.370 -0.827) 4.448 5.095 ( 0.000 -1.667 -7.128) 7.320 5.157 ( 0.000 -0.477 -0.211) 0.522 5.292 ( 0.000 -4.746 -0.681) 4.795 5.603 ( 0.000 -4.161 -0.345) 4.175 5.621 ( 0.000 -5.262 0.908) 5.340 5.712 ( 0.000 -1.823 0.590) 1.916 5.753 ( 0.000 -1.731 -0.291) 1.756 5.891 ( 0.000 -1.103 1.457) 1.827 5.896 ( 0.000 -0.391 0.260) 0.469 5.950 ( 0.000 4.951 1.263) 5.109 5.953 ( 0.000 -1.406 2.658) 3.007 5.971 ( 0.000 4.798 -3.402) 5.881 6.130 ( 0.000 -1.542 0.060) 1.544 6.203 ( 0.000 1.474 1.531) 2.125 6.222 ( 0.000 -1.134 0.841) 1.411 6.240 ( 0.000 0.824 2.874) 2.990 6.281 ( 0.000 2.441 0.859) 2.587 6.305 ( 0.000 2.110 -1.237) 2.446 6.449 ( 0.000 3.220 5.123) 6.050 6.710 ( 0.000 -7.014 -6.287) 9.420 6.777 ( 0.000 -2.323 1.068) 2.557 6.873 ( 0.000 5.909 -1.241) 6.038 7.053 ( 0.000 2.791 -2.812) 3.961 7.289 ( 0.000 1.437 1.112) 1.817 7.370 ( 0.000 -2.105 0.748) 2.234 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 6.659 1.721 9.443) 11.682 0.556 ( 5.860 9.518 8.356) 13.955 0.790 ( -3.367 2.825 4.882) 6.569 0.802 ( -2.686 1.357 0.982) 3.166 0.805 ( -1.050 3.812 2.369) 4.610 0.860 ( -5.499 4.701 0.660) 7.265 0.972 ( 7.155 15.693 5.399) 18.073 1.057 ( 4.326 2.820 -3.340) 6.150 1.127 ( 1.507 3.623 1.857) 4.342 1.144 ( 1.661 -3.060 -0.416) 3.506 1.178 ( -0.620 -0.076 0.590) 0.859 1.213 ( -2.054 6.348 1.598) 6.860 1.224 ( -1.486 -0.989 1.284) 2.199 1.269 ( -2.951 0.039 -1.287) 3.219 1.276 ( 2.312 8.325 2.402) 8.968 1.316 ( -3.004 2.415 2.186) 4.431 1.381 ( -0.368 1.251 0.668) 1.465 1.391 ( 1.131 0.390 0.902) 1.498 1.428 ( -2.247 -0.646 -1.458) 2.755 1.481 ( 0.676 1.117 0.802) 1.532 1.541 ( -0.252 4.766 -1.288) 4.944 1.573 ( -0.063 2.517 -3.999) 4.726 1.578 ( -0.025 9.040 -0.848) 9.079 1.656 ( -2.320 2.695 -3.458) 4.960 1.677 ( 0.139 1.926 0.742) 2.069 1.729 ( -1.820 -1.380 -1.513) 2.740 1.890 ( 0.012 -4.763 -0.040) 4.763 1.925 ( 2.587 -5.311 0.110) 5.908 1.957 ( -2.641 -2.766 1.834) 4.242 2.033 ( 3.362 -0.436 0.177) 3.395 2.067 ( 1.403 0.261 0.248) 1.449 2.102 ( -3.725 -3.355 2.816) 5.750 2.155 ( 0.180 -0.231 2.062) 2.083 2.165 ( -2.043 2.608 0.927) 3.440 2.267 ( -1.048 -0.553 -0.785) 1.421 2.316 ( -2.269 1.649 0.883) 2.941 2.439 ( 2.915 1.046 -2.821) 4.189 2.458 ( 4.804 3.178 2.432) 6.252 2.504 ( 0.181 1.119 1.103) 1.581 2.555 ( 0.914 0.672 1.266) 1.700 2.616 ( 2.213 -4.152 2.812) 5.481 2.648 ( 1.846 -1.566 -1.926) 3.093 2.740 ( -0.612 -0.094 0.117) 0.630 2.790 ( -4.451 -0.081 -0.806) 4.524 2.822 ( -2.899 4.595 -1.465) 5.627 2.849 ( -5.127 4.975 -0.281) 7.149 3.058 ( 1.631 -0.267 -1.298) 2.101 3.064 ( 1.157 -5.990 -2.904) 6.756 3.104 ( 3.682 2.076 -3.454) 5.459 3.135 ( 1.820 -2.582 -1.047) 3.328 3.190 ( 1.167 -1.060 -2.644) 3.079 3.214 ( 0.680 -2.213 -2.200) 3.194 3.289 ( 1.771 -4.160 -2.424) 5.130 3.385 ( -4.092 -3.728 -1.391) 5.708 3.432 ( -3.926 -1.322 -2.049) 4.622 3.471 ( -5.079 -2.777 -2.725) 6.398 3.512 ( -1.055 -4.430 -1.042) 4.672 3.528 ( -0.188 -5.755 -0.771) 5.809 3.643 ( 1.088 1.372 -1.920) 2.599 3.647 ( 0.643 -1.808 -1.191) 2.258 3.792 ( 0.554 2.165 0.638) 2.324 3.908 ( -5.887 7.931 -1.274) 9.959 4.139 ( 2.841 7.635 2.737) 8.594 4.179 ( 3.905 1.763 -5.310) 6.823 4.238 ( -1.937 2.292 -1.035) 3.175 4.264 ( -1.086 2.330 -5.255) 5.850 4.467 ( 3.577 -1.228 0.469) 3.811 4.562 ( 1.026 -0.214 0.594) 1.204 4.806 ( 2.022 5.047 3.312) 6.366 4.890 ( -0.966 3.640 4.298) 5.714 4.984 ( 0.728 -2.869 -2.847) 4.107 5.056 ( -2.525 -1.394 -5.702) 6.390 5.188 ( 2.720 -1.480 0.038) 3.097 5.298 ( -0.884 -4.911 0.573) 5.022 5.609 ( 0.573 -7.419 1.232) 7.542 5.614 ( 0.915 -4.359 -0.476) 4.479 5.748 ( -0.290 -2.025 -0.392) 2.083 5.776 ( 1.703 -2.981 -0.428) 3.460 5.869 ( -0.843 -2.631 0.887) 2.901 5.889 ( -0.616 -1.419 0.613) 1.664 5.951 ( 0.068 2.893 1.297) 3.171 5.955 ( 0.161 3.824 1.416) 4.081 6.016 ( 3.995 3.293 -3.009) 5.988 6.144 ( 1.145 -1.258 -0.041) 1.702 6.194 ( -2.644 0.353 2.697) 3.793 6.214 ( -0.600 -0.816 -0.126) 1.021 6.226 ( 0.856 1.333 1.007) 1.877 6.280 ( -0.373 3.031 -0.295) 3.069 6.307 ( 0.573 3.739 -0.619) 3.833 6.407 ( -3.406 2.881 2.597) 5.162 6.736 ( 1.706 -5.130 -2.436) 5.929 6.772 ( -0.452 -2.446 1.255) 2.786 6.897 ( 2.524 4.328 -2.322) 5.522 7.030 ( -2.323 1.643 -3.026) 4.154 7.301 ( 0.976 1.132 0.930) 1.760 7.352 ( -1.388 -0.886 0.964) 1.908 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -9.501 -1.420 6.843) 11.795 0.599 ( 9.501 -1.420 6.843) 11.795 0.704 ( -2.678 4.299 7.053) 8.683 0.704 ( 2.678 4.299 7.053) 8.683 0.802 ( -0.542 2.798 0.503) 2.894 0.802 ( 0.542 2.798 0.503) 2.894 1.069 ( -1.923 6.906 0.163) 7.171 1.069 ( 1.923 6.906 0.163) 7.171 1.163 ( -0.664 -0.330 0.215) 0.772 1.163 ( 0.664 -0.330 0.215) 0.772 1.195 ( -1.241 0.639 -0.869) 1.644 1.195 ( 1.241 0.639 -0.869) 1.644 1.220 ( -1.342 1.673 -0.099) 2.147 1.220 ( 1.342 1.673 -0.099) 2.147 1.301 ( -5.408 1.602 -0.255) 5.646 1.301 ( 5.408 1.602 -0.255) 5.646 1.394 ( -1.202 1.840 0.208) 2.207 1.394 ( 1.202 1.840 0.208) 2.207 1.434 ( -7.665 6.482 1.342) 10.128 1.434 ( 7.665 6.482 1.342) 10.128 1.526 ( -1.096 4.207 1.706) 4.670 1.526 ( 1.096 4.207 1.706) 4.670 1.606 ( -2.393 7.657 -2.522) 8.410 1.606 ( 2.393 7.657 -2.522) 8.410 1.720 ( -2.273 -1.952 -1.884) 3.540 1.720 ( 2.273 -1.952 -1.884) 3.540 1.874 ( -1.913 -2.610 1.455) 3.547 1.874 ( 1.913 -2.610 1.455) 3.547 2.017 ( -4.197 -2.761 0.545) 5.054 2.017 ( 4.197 -2.761 0.545) 5.054 2.095 ( -2.237 -2.741 2.981) 4.626 2.095 ( 2.237 -2.741 2.981) 4.626 2.146 ( -1.326 2.766 -0.114) 3.070 2.146 ( 1.326 2.766 -0.114) 3.070 2.266 ( -1.817 0.296 0.456) 1.897 2.266 ( 1.817 0.296 0.456) 1.897 2.490 ( -1.838 0.889 -1.531) 2.552 2.490 ( 1.838 0.889 -1.531) 2.552 2.548 ( -2.676 1.029 1.815) 3.393 2.548 ( 2.676 1.029 1.815) 3.393 2.665 ( -3.043 -1.577 0.166) 3.431 2.665 ( 3.043 -1.577 0.166) 3.431 2.720 ( -2.214 0.463 -1.033) 2.487 2.720 ( 2.214 0.463 -1.033) 2.487 2.788 ( -0.993 4.027 1.334) 4.357 2.788 ( 0.993 4.027 1.334) 4.357 3.088 ( -0.669 -5.070 -2.762) 5.812 3.088 ( 0.669 -5.070 -2.762) 5.812 3.158 ( -1.047 -1.784 -5.029) 5.437 3.158 ( 1.047 -1.784 -5.029) 5.437 3.247 ( -3.706 -2.285 -1.839) 4.726 3.247 ( 3.706 -2.285 -1.839) 4.726 3.284 ( -4.340 -1.374 -1.375) 4.756 3.284 ( 4.340 -1.374 -1.375) 4.756 3.394 ( -0.962 -2.733 -0.640) 2.967 3.394 ( 0.962 -2.733 -0.640) 2.967 3.511 ( -1.265 -4.183 -1.289) 4.556 3.511 ( 1.265 -4.183 -1.289) 4.556 3.653 ( -0.228 -0.352 -1.555) 1.610 3.653 ( 0.228 -0.352 -1.555) 1.610 3.823 ( -2.751 5.302 -0.449) 5.990 3.823 ( 2.751 5.302 -0.449) 5.990 4.192 ( -2.089 6.525 2.734) 7.377 4.192 ( 2.089 6.525 2.734) 7.377 4.240 ( -1.585 0.095 -7.257) 7.429 4.240 ( 1.585 0.095 -7.257) 7.429 4.537 ( -2.934 -0.942 2.109) 3.735 4.537 ( 2.934 -0.942 2.109) 3.735 4.856 ( -2.404 4.363 3.896) 6.324 4.856 ( 2.404 4.363 3.896) 6.324 5.012 ( -1.902 -1.637 -4.973) 5.570 5.012 ( 1.902 -1.637 -4.973) 5.570 5.251 ( -3.254 -3.396 1.566) 4.957 5.251 ( 3.254 -3.396 1.566) 4.957 5.625 ( -0.237 -7.103 0.128) 7.108 5.625 ( 0.237 -7.103 0.128) 7.108 5.756 ( -1.492 -2.054 -0.405) 2.571 5.756 ( 1.492 -2.054 -0.405) 2.571 5.876 ( -0.711 -2.182 0.824) 2.438 5.876 ( 0.711 -2.182 0.824) 2.438 5.954 ( -0.218 3.555 1.304) 3.793 5.954 ( 0.218 3.555 1.304) 3.793 6.105 ( -4.364 1.036 0.213) 4.490 6.105 ( 4.364 1.036 0.213) 4.490 6.189 ( -1.540 -0.954 -0.689) 1.938 6.189 ( 1.540 -0.954 -0.689) 1.938 6.260 ( -1.720 2.873 -1.013) 3.499 6.260 ( 1.720 2.873 -1.013) 3.499 6.340 ( -2.793 3.495 0.987) 4.581 6.340 ( 2.793 3.495 0.987) 4.581 6.760 ( -0.776 -2.937 0.796) 3.141 6.760 ( 0.776 -2.937 0.796) 3.141 6.965 ( -3.811 1.728 -3.169) 5.249 6.965 ( 3.811 1.728 -3.169) 5.249 7.324 ( -1.326 0.405 0.888) 1.647 7.324 ( 1.326 0.405 0.888) 1.647 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 13.636 -0.690) 13.653 0.696 ( 0.000 13.736 2.726) 14.004 0.861 ( 0.000 2.605 0.799) 2.724 0.871 ( 0.000 1.338 1.019) 1.682 0.903 ( 0.000 2.120 1.027) 2.355 1.030 ( 0.000 2.526 -2.666) 3.673 1.052 ( 0.000 5.920 -0.657) 5.956 1.127 ( 0.000 -1.390 1.171) 1.817 1.130 ( 0.000 1.558 0.621) 1.677 1.186 ( 0.000 1.232 1.351) 1.829 1.204 ( 0.000 7.658 3.424) 8.389 1.249 ( 0.000 1.353 -1.749) 2.212 1.261 ( 0.000 -3.578 2.589) 4.417 1.306 ( 0.000 -1.448 -1.840) 2.342 1.365 ( 0.000 4.018 1.855) 4.425 1.388 ( 0.000 0.967 1.075) 1.446 1.425 ( 0.000 5.729 0.910) 5.801 1.463 ( 0.000 2.088 -4.330) 4.807 1.489 ( 0.000 0.066 0.337) 0.343 1.505 ( 0.000 0.858 1.157) 1.440 1.550 ( 0.000 0.987 -3.329) 3.472 1.572 ( 0.000 0.846 -0.687) 1.090 1.598 ( 0.000 6.106 4.789) 7.760 1.665 ( 0.000 -0.345 -1.849) 1.881 1.740 ( 0.000 -2.259 3.151) 3.877 1.786 ( 0.000 -2.271 -0.184) 2.279 1.845 ( 0.000 1.087 1.425) 1.793 1.903 ( 0.000 -2.085 -2.405) 3.183 1.963 ( 0.000 -1.068 -3.258) 3.429 2.021 ( 0.000 16.067 -1.973) 16.187 2.041 ( 0.000 -3.860 -2.724) 4.725 2.057 ( 0.000 -5.372 3.843) 6.605 2.189 ( 0.000 -7.549 0.075) 7.549 2.207 ( 0.000 7.295 -0.434) 7.308 2.286 ( 0.000 5.692 0.584) 5.722 2.350 ( 0.000 -1.002 0.998) 1.415 2.366 ( 0.000 -1.642 0.794) 1.824 2.460 ( 0.000 1.137 1.749) 2.086 2.522 ( 0.000 -3.593 -0.097) 3.594 2.564 ( 0.000 3.987 -0.184) 3.991 2.606 ( 0.000 0.234 -3.090) 3.099 2.633 ( 0.000 6.552 1.021) 6.631 2.675 ( 0.000 -7.846 -0.804) 7.887 2.732 ( 0.000 1.854 1.805) 2.587 2.917 ( 0.000 -6.588 -4.623) 8.048 2.962 ( 0.000 4.477 -6.497) 7.890 2.972 ( 0.000 -9.031 -3.218) 9.587 3.082 ( 0.000 7.230 -0.165) 7.232 3.092 ( 0.000 -1.637 -5.869) 6.093 3.107 ( 0.000 -3.172 -2.710) 4.172 3.167 ( 0.000 3.905 0.006) 3.905 3.194 ( 0.000 0.098 -1.491) 1.495 3.235 ( 0.000 1.716 2.101) 2.713 3.322 ( 0.000 -8.519 -1.583) 8.665 3.353 ( 0.000 -6.585 3.297) 7.365 3.424 ( 0.000 -4.854 -0.621) 4.893 3.453 ( 0.000 -3.979 -1.670) 4.315 3.476 ( 0.000 -4.492 -3.445) 5.661 3.587 ( 0.000 -1.632 1.705) 2.360 3.612 ( 0.000 -2.260 2.999) 3.755 3.893 ( 0.000 8.101 -3.864) 8.975 4.103 ( 0.000 -1.634 -5.238) 5.487 4.139 ( 0.000 4.393 0.830) 4.471 4.237 ( 0.000 6.417 -1.145) 6.519 4.242 ( 0.000 -1.366 -2.760) 3.080 4.376 ( 0.000 -1.204 -3.345) 3.555 4.405 ( 0.000 3.621 0.028) 3.621 4.523 ( 0.000 -1.429 -0.217) 1.446 4.898 ( 0.000 4.365 0.099) 4.366 4.925 ( 0.000 -0.559 0.228) 0.603 4.936 ( 0.000 0.650 -2.890) 2.962 5.059 ( 0.000 -2.357 -3.778) 4.453 5.181 ( 0.000 3.680 1.575) 4.002 5.279 ( 0.000 4.437 0.412) 4.456 5.487 ( 0.000 -8.465 2.425) 8.806 5.512 ( 0.000 -4.988 -0.295) 4.997 5.696 ( 0.000 -0.182 1.108) 1.123 5.737 ( 0.000 -0.696 -0.621) 0.933 5.806 ( 0.000 -5.177 2.312) 5.670 5.836 ( 0.000 -4.141 2.639) 4.910 6.007 ( 0.000 4.719 -0.821) 4.790 6.037 ( 0.000 2.231 -3.526) 4.173 6.070 ( 0.000 7.150 0.981) 7.217 6.136 ( 0.000 2.533 -0.845) 2.671 6.179 ( 0.000 -1.875 -1.333) 2.300 6.219 ( 0.000 -0.363 0.962) 1.028 6.248 ( 0.000 0.238 2.177) 2.190 6.271 ( 0.000 -1.968 2.982) 3.573 6.317 ( 0.000 -2.186 -0.678) 2.289 6.510 ( 0.000 3.496 3.647) 5.052 6.511 ( 0.000 -12.270 -5.514) 13.452 6.695 ( 0.000 -5.622 3.540) 6.643 7.047 ( 0.000 10.939 -0.505) 10.951 7.166 ( 0.000 7.023 -3.380) 7.794 7.309 ( 0.000 0.096 0.229) 0.249 7.335 ( 0.000 -2.679 0.291) 2.694 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -3.479 12.032 0.904) 12.558 0.755 ( 0.397 8.962 4.152) 9.885 0.818 ( -5.729 1.426 1.650) 6.130 0.830 ( -2.731 0.946 1.152) 3.111 0.877 ( -0.487 3.207 1.695) 3.660 0.952 ( -7.103 3.956 1.367) 8.244 1.058 ( -4.151 -4.412 -0.336) 6.067 1.076 ( -0.406 -4.091 -0.798) 4.188 1.131 ( 1.706 0.326 -0.572) 1.828 1.180 ( 0.238 2.051 -0.961) 2.278 1.191 ( 1.526 3.326 -0.101) 3.661 1.239 ( 1.088 4.679 -0.747) 4.862 1.271 ( -3.123 0.670 -2.442) 4.021 1.333 ( 0.150 -0.481 0.607) 0.789 1.354 ( -2.339 4.827 0.190) 5.368 1.394 ( -0.952 0.888 -0.355) 1.349 1.410 ( -2.990 1.431 -1.703) 3.727 1.431 ( 3.182 4.035 1.300) 5.301 1.470 ( -0.851 3.271 0.710) 3.453 1.535 ( 0.651 -3.162 -2.819) 4.286 1.561 ( 2.417 8.864 2.650) 9.562 1.593 ( 2.800 0.356 -0.147) 2.826 1.655 ( 1.862 -0.323 0.053) 1.891 1.687 ( 4.292 1.950 1.392) 4.915 1.749 ( 0.032 -0.942 0.087) 0.947 1.805 ( 0.132 0.564 0.593) 0.829 1.855 ( 0.703 1.752 2.071) 2.803 1.896 ( -0.692 1.902 -0.457) 2.075 1.972 ( -0.380 -2.199 0.106) 2.234 2.002 ( 0.539 -0.110 -0.658) 0.858 2.025 ( 0.518 9.680 -0.715) 9.720 2.104 ( 1.117 0.718 0.071) 1.330 2.158 ( -1.230 -4.194 -1.114) 4.511 2.237 ( 2.080 6.204 0.025) 6.544 2.272 ( -4.169 3.566 0.986) 5.574 2.349 ( -1.031 1.358 0.197) 1.716 2.372 ( 3.736 -3.527 -0.239) 5.143 2.472 ( 1.113 -2.199 0.483) 2.512 2.539 ( 1.351 -1.919 -0.212) 2.357 2.560 ( -0.590 -1.512 -0.746) 1.786 2.617 ( 1.232 3.092 -0.584) 3.379 2.641 ( 0.416 0.573 -1.621) 1.768 2.709 ( 2.760 -0.832 0.280) 2.896 2.764 ( 2.834 3.807 0.074) 4.746 2.911 ( -1.254 -3.235 -4.530) 5.706 2.937 ( -3.120 0.455 -3.467) 4.686 2.971 ( -1.242 -1.190 -3.371) 3.785 3.018 ( -3.658 1.878 -0.420) 4.134 3.089 ( 0.518 -0.420 -3.640) 3.701 3.115 ( 0.753 -4.020 -5.140) 6.568 3.174 ( 1.035 -0.104 2.357) 2.576 3.185 ( 0.116 1.317 -2.286) 2.641 3.218 ( -1.852 -3.241 0.584) 3.778 3.288 ( -2.469 -5.740 -0.941) 6.319 3.371 ( 0.678 -7.578 1.922) 7.847 3.395 ( -1.183 -5.048 -0.487) 5.208 3.435 ( -1.697 -0.972 -1.540) 2.489 3.451 ( -2.676 -1.253 0.312) 2.972 3.571 ( -0.007 -4.170 0.783) 4.242 3.613 ( -0.916 -3.813 1.412) 4.168 3.915 ( 2.203 8.670 -3.902) 9.760 4.055 ( -3.709 5.866 -3.025) 7.571 4.176 ( 2.129 -0.969 -3.216) 3.977 4.208 ( -0.445 -1.179 -1.301) 1.811 4.291 ( 2.430 5.052 -1.317) 5.759 4.358 ( -0.860 4.203 -1.605) 4.580 4.443 ( 2.781 -0.966 1.191) 3.176 4.534 ( -0.054 -2.802 0.438) 2.836 4.904 ( 0.622 2.954 -0.606) 3.079 4.928 ( -0.066 2.041 -0.240) 2.056 4.954 ( 1.936 -1.066 -2.683) 3.476 5.039 ( -1.649 -1.080 -3.507) 4.023 5.198 ( 1.460 3.515 2.062) 4.329 5.267 ( -1.194 3.689 0.989) 4.002 5.484 ( 0.602 -6.459 1.631) 6.689 5.523 ( 0.125 -5.667 0.445) 5.686 5.714 ( 0.809 -1.393 0.045) 1.611 5.735 ( 0.122 -1.448 -0.412) 1.510 5.795 ( -0.909 -3.881 1.372) 4.216 5.821 ( -0.970 -4.586 2.582) 5.351 6.011 ( 0.428 4.015 -0.692) 4.096 6.051 ( -1.215 5.416 0.784) 5.606 6.071 ( 2.672 1.921 -2.698) 4.255 6.145 ( 0.671 1.919 -0.992) 2.262 6.170 ( -0.776 -0.904 -0.987) 1.547 6.213 ( -2.126 -0.452 0.978) 2.384 6.235 ( 1.264 -1.272 0.064) 1.794 6.285 ( -0.863 -1.977 -0.929) 2.349 6.332 ( 2.759 -0.563 1.489) 3.186 6.459 ( -2.644 2.387 1.076) 3.721 6.576 ( 3.475 -9.025 -0.031) 9.671 6.680 ( -1.440 -6.351 3.319) 7.309 7.057 ( 1.051 10.532 -0.897) 10.623 7.139 ( -2.309 7.772 -2.835) 8.589 7.313 ( 0.285 -0.455 0.143) 0.555 7.329 ( -0.448 -2.332 0.244) 2.387 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -9.202 3.216 2.801) 10.142 0.607 ( 9.202 3.216 2.801) 10.142 0.792 ( -0.999 1.479 2.850) 3.363 0.792 ( 0.999 1.479 2.850) 3.363 0.875 ( -1.183 4.824 2.215) 5.438 0.875 ( 1.183 4.824 2.215) 5.438 1.028 ( -1.504 -6.066 -0.108) 6.250 1.028 ( 1.504 -6.066 -0.108) 6.250 1.183 ( -2.238 1.607 -3.379) 4.360 1.183 ( 2.238 1.607 -3.379) 4.360 1.213 ( -0.418 1.579 -1.881) 2.491 1.213 ( 0.418 1.579 -1.881) 2.491 1.298 ( -5.085 3.244 -1.265) 6.163 1.298 ( 5.085 3.244 -1.265) 6.163 1.330 ( -0.491 1.943 1.333) 2.407 1.330 ( 0.491 1.943 1.333) 2.407 1.423 ( -1.623 2.067 -0.664) 2.711 1.423 ( 1.623 2.067 -0.664) 2.711 1.514 ( -2.155 1.723 0.608) 2.825 1.514 ( 2.155 1.723 0.608) 2.825 1.621 ( -1.528 -0.635 -1.703) 2.375 1.621 ( 1.528 -0.635 -1.703) 2.375 1.713 ( -3.600 4.831 1.558) 6.223 1.713 ( 3.600 4.831 1.558) 6.223 1.767 ( -3.445 2.021 0.600) 4.039 1.767 ( 3.445 2.021 0.600) 4.039 1.869 ( -1.099 3.101 1.601) 3.659 1.869 ( 1.099 3.101 1.601) 3.659 2.000 ( -2.167 -3.130 1.176) 3.984 2.000 ( 2.167 -3.130 1.176) 3.984 2.063 ( -3.470 9.723 0.207) 10.326 2.063 ( 3.470 9.723 0.207) 10.326 2.183 ( -3.130 -3.006 -0.836) 4.419 2.183 ( 3.130 -3.006 -0.836) 4.419 2.300 ( -3.340 5.084 -0.136) 6.084 2.300 ( 3.340 5.084 -0.136) 6.084 2.457 ( -3.353 -2.229 -0.843) 4.113 2.457 ( 3.353 -2.229 -0.843) 4.113 2.556 ( -0.438 -5.431 -1.142) 5.567 2.556 ( 0.438 -5.431 -1.142) 5.567 2.637 ( -0.700 2.556 -0.358) 2.674 2.637 ( 0.700 2.556 -0.358) 2.674 2.779 ( -3.581 4.665 -1.402) 6.046 2.779 ( 3.581 4.665 -1.402) 6.046 2.873 ( -2.271 3.475 -1.264) 4.340 2.873 ( 2.271 3.475 -1.264) 4.340 2.976 ( -1.554 -4.448 -1.638) 4.988 2.976 ( 1.554 -4.448 -1.638) 4.988 3.118 ( -1.111 -3.008 -4.940) 5.889 3.118 ( 1.111 -3.008 -4.940) 5.889 3.180 ( -0.825 -3.975 0.008) 4.059 3.180 ( 0.825 -3.975 0.008) 4.059 3.229 ( -3.324 -2.805 -1.073) 4.479 3.229 ( 3.324 -2.805 -1.073) 4.479 3.385 ( -1.206 -5.580 0.802) 5.764 3.385 ( 1.206 -5.580 0.802) 5.764 3.411 ( -1.077 0.908 0.748) 1.595 3.411 ( 1.077 0.908 0.748) 1.595 3.586 ( -1.307 -5.259 0.329) 5.429 3.586 ( 1.307 -5.259 0.329) 5.429 3.977 ( -3.747 8.885 -3.101) 10.129 3.977 ( 3.747 8.885 -3.101) 10.129 4.203 ( -0.651 -2.698 -3.901) 4.787 4.203 ( 0.651 -2.698 -3.901) 4.787 4.334 ( -1.733 6.081 0.551) 6.347 4.334 ( 1.733 6.081 0.551) 6.347 4.503 ( -2.754 -2.797 1.424) 4.176 4.503 ( 2.754 -2.797 1.424) 4.176 4.919 ( -0.733 2.039 -0.882) 2.339 4.919 ( 0.733 2.039 -0.882) 2.339 5.000 ( -2.272 -0.646 -2.987) 3.809 5.000 ( 2.272 -0.646 -2.987) 3.809 5.233 ( -1.955 3.535 2.078) 4.542 5.233 ( 1.955 3.535 2.078) 4.542 5.509 ( -1.363 -5.925 0.814) 6.134 5.509 ( 1.363 -5.925 0.814) 6.134 5.726 ( -0.914 -0.969 -0.254) 1.356 5.726 ( 0.914 -0.969 -0.254) 1.356 5.800 ( -1.157 -4.839 1.564) 5.215 5.800 ( 1.157 -4.839 1.564) 5.215 6.026 ( -1.067 4.198 0.245) 4.339 6.026 ( 1.067 4.198 0.245) 4.339 6.130 ( -2.529 1.513 -0.984) 3.107 6.130 ( 2.529 1.513 -0.984) 3.107 6.174 ( -1.445 -0.690 -1.726) 2.354 6.174 ( 1.445 -0.690 -1.726) 2.354 6.261 ( -1.255 -2.804 -1.483) 3.411 6.261 ( 1.255 -2.804 -1.483) 3.411 6.398 ( -3.407 3.282 2.346) 5.280 6.398 ( 3.407 3.282 2.346) 5.280 6.639 ( -2.666 -8.233 2.147) 8.917 6.639 ( 2.666 -8.233 2.147) 8.917 7.090 ( -2.256 9.273 -1.837) 9.719 7.090 ( 2.256 9.273 -1.837) 9.719 7.320 ( -0.440 -1.484 0.134) 1.553 7.320 ( 0.440 -1.484 0.134) 1.553 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 -4.376 -0.608) 4.418 0.855 ( 0.000 4.376 -0.608) 4.418 0.882 ( 0.000 -0.596 1.208) 1.347 0.882 ( 0.000 0.596 1.208) 1.347 0.950 ( 0.000 -8.767 -0.139) 8.768 0.950 ( 0.000 8.767 -0.139) 8.768 1.123 ( 0.000 -2.023 0.606) 2.111 1.123 ( 0.000 2.023 0.606) 2.111 1.174 ( 0.000 -4.669 -0.197) 4.673 1.174 ( 0.000 4.669 -0.197) 4.673 1.238 ( 0.000 -0.330 -0.671) 0.748 1.238 ( 0.000 0.330 -0.671) 0.748 1.286 ( 0.000 -0.400 -0.750) 0.850 1.286 ( 0.000 0.400 -0.750) 0.850 1.428 ( 0.000 -3.178 0.620) 3.238 1.428 ( 0.000 3.178 0.620) 3.238 1.438 ( 0.000 -2.102 -1.595) 2.639 1.438 ( 0.000 2.102 -1.595) 2.639 1.500 ( 0.000 -4.250 -0.760) 4.318 1.500 ( 0.000 4.250 -0.760) 4.318 1.534 ( 0.000 -3.826 -2.133) 4.380 1.534 ( 0.000 3.826 -2.133) 4.380 1.721 ( 0.000 -1.964 2.307) 3.029 1.721 ( 0.000 1.964 2.307) 3.029 1.778 ( 0.000 -7.871 0.370) 7.880 1.778 ( 0.000 7.871 0.370) 7.880 1.875 ( 0.000 -13.726 3.161) 14.085 1.875 ( 0.000 13.726 3.161) 14.085 1.960 ( 0.000 -8.184 0.447) 8.197 1.960 ( 0.000 8.184 0.447) 8.197 1.983 ( 0.000 -0.247 0.422) 0.489 1.983 ( 0.000 0.247 0.422) 0.489 2.307 ( 0.000 -6.039 -2.740) 6.632 2.307 ( 0.000 6.039 -2.740) 6.632 2.378 ( 0.000 -11.351 -1.534) 11.454 2.378 ( 0.000 11.351 -1.534) 11.454 2.411 ( 0.000 -3.652 1.509) 3.952 2.411 ( 0.000 3.652 1.509) 3.952 2.437 ( 0.000 -2.738 -1.793) 3.273 2.437 ( 0.000 2.738 -1.793) 3.273 2.662 ( 0.000 -2.004 -1.153) 2.312 2.662 ( 0.000 2.004 -1.153) 2.312 2.749 ( 0.000 -9.418 -2.383) 9.715 2.749 ( 0.000 9.418 -2.383) 9.715 2.836 ( 0.000 -6.244 -1.396) 6.398 2.836 ( 0.000 6.244 -1.396) 6.398 3.036 ( 0.000 -3.388 -6.644) 7.458 3.036 ( 0.000 3.388 -6.644) 7.458 3.128 ( 0.000 -6.626 0.742) 6.667 3.128 ( 0.000 6.626 0.742) 6.667 3.207 ( 0.000 -2.596 -0.514) 2.646 3.207 ( 0.000 2.596 -0.514) 2.646 3.218 ( 0.000 -2.234 1.683) 2.797 3.218 ( 0.000 2.234 1.683) 2.797 3.329 ( 0.000 -4.343 0.627) 4.388 3.329 ( 0.000 4.343 0.627) 4.388 3.417 ( 0.000 -0.580 -3.025) 3.080 3.417 ( 0.000 0.580 -3.025) 3.080 3.576 ( 0.000 -0.868 2.958) 3.083 3.576 ( 0.000 0.868 2.958) 3.083 4.033 ( 0.000 -5.679 -5.167) 7.678 4.033 ( 0.000 5.679 -5.167) 7.678 4.202 ( 0.000 -2.645 0.919) 2.800 4.202 ( 0.000 2.645 0.919) 2.800 4.336 ( 0.000 -3.578 -3.451) 4.971 4.336 ( 0.000 3.578 -3.451) 4.971 4.471 ( 0.000 -3.499 0.390) 3.521 4.471 ( 0.000 3.499 0.390) 3.521 4.908 ( 0.000 -0.377 -1.896) 1.933 4.908 ( 0.000 0.377 -1.896) 1.933 5.010 ( 0.000 -3.191 -2.665) 4.157 5.010 ( 0.000 3.191 -2.665) 4.157 5.310 ( 0.000 -9.198 3.430) 9.816 5.310 ( 0.000 9.198 3.430) 9.816 5.402 ( 0.000 -6.744 0.710) 6.781 5.402 ( 0.000 6.744 0.710) 6.781 5.707 ( 0.000 -1.554 1.190) 1.957 5.707 ( 0.000 1.554 1.190) 1.957 5.773 ( 0.000 -1.480 1.633) 2.204 5.773 ( 0.000 1.480 1.633) 2.204 6.062 ( 0.000 -0.081 -1.928) 1.929 6.062 ( 0.000 0.081 -1.928) 1.929 6.170 ( 0.000 -3.221 0.387) 3.244 6.170 ( 0.000 3.221 0.387) 3.244 6.197 ( 0.000 -1.461 -0.036) 1.462 6.197 ( 0.000 1.461 -0.036) 1.462 6.263 ( 0.000 -0.088 1.123) 1.126 6.263 ( 0.000 0.088 1.123) 1.126 6.291 ( 0.000 -7.654 -3.446) 8.394 6.291 ( 0.000 7.654 -3.446) 8.394 6.590 ( 0.000 -4.958 3.255) 5.931 6.590 ( 0.000 4.958 3.255) 5.931 7.233 ( 0.000 -7.115 -0.108) 7.116 7.233 ( 0.000 7.115 -0.108) 7.116 7.278 ( 0.000 -3.129 -1.229) 3.362 7.278 ( 0.000 3.129 -1.229) 3.362 ======================= Grid point 52 (23/48) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -5.798 -9.163 -1.500) 10.947 0.763 ( -5.798 9.163 -1.500) 10.947 0.831 ( -6.157 -1.408 0.953) 6.387 0.831 ( -6.157 1.408 0.953) 6.387 0.960 ( -0.515 -4.632 2.224) 5.164 0.960 ( -0.515 4.632 2.224) 5.164 1.010 ( -5.211 -2.164 1.433) 5.821 1.010 ( -5.211 2.164 1.433) 5.821 1.168 ( 1.035 -2.375 -2.068) 3.315 1.168 ( 1.035 2.375 -2.068) 3.315 1.253 ( -0.894 -1.945 -2.173) 3.051 1.253 ( -0.894 1.945 -2.173) 3.051 1.305 ( 1.092 -1.923 0.120) 2.214 1.305 ( 1.092 1.923 0.120) 2.214 1.400 ( -2.615 -0.428 -0.024) 2.650 1.400 ( -2.615 0.428 -0.024) 2.650 1.461 ( 1.755 -3.798 -2.066) 4.666 1.461 ( 1.755 3.798 -2.066) 4.666 1.510 ( -0.253 -2.985 -2.785) 4.090 1.510 ( -0.253 2.985 -2.785) 4.090 1.582 ( 3.906 -5.049 1.860) 6.649 1.582 ( 3.906 5.049 1.860) 6.649 1.654 ( -2.142 -4.623 2.212) 5.554 1.654 ( -2.142 4.623 2.212) 5.554 1.857 ( 3.504 -3.598 1.546) 5.255 1.857 ( 3.504 3.598 1.546) 5.255 1.910 ( 2.949 -9.385 0.156) 9.839 1.910 ( 2.949 9.385 0.156) 9.839 1.967 ( -0.053 -5.228 1.525) 5.446 1.967 ( -0.053 5.228 1.525) 5.446 1.995 ( 1.437 -9.665 0.315) 9.776 1.995 ( 1.437 9.665 0.315) 9.776 2.327 ( 1.215 -7.222 -1.989) 7.589 2.327 ( 1.215 7.222 -1.989) 7.589 2.373 ( 0.647 -3.170 -1.571) 3.596 2.373 ( 0.647 3.170 -1.571) 3.596 2.405 ( -1.932 -0.338 -1.646) 2.561 2.405 ( -1.932 0.338 -1.646) 2.561 2.429 ( 0.097 -2.695 0.426) 2.730 2.429 ( 0.097 2.695 0.426) 2.730 2.678 ( 2.080 -4.980 -1.450) 5.588 2.678 ( 2.080 4.980 -1.450) 5.588 2.775 ( 0.950 -9.494 -1.847) 9.718 2.775 ( 0.950 9.494 -1.847) 9.718 2.859 ( 2.585 -3.092 -2.343) 4.662 2.859 ( 2.585 3.092 -2.343) 4.662 3.024 ( -1.622 -3.518 -6.341) 7.431 3.024 ( -1.622 3.518 -6.341) 7.431 3.114 ( -1.908 -5.748 0.174) 6.059 3.114 ( -1.908 5.748 0.174) 6.059 3.149 ( -4.522 -3.417 1.276) 5.810 3.149 ( -4.522 3.417 1.276) 5.810 3.216 ( 0.664 -2.866 0.848) 3.062 3.216 ( 0.664 2.866 0.848) 3.062 3.295 ( -1.822 -3.620 0.222) 4.059 3.295 ( -1.822 3.620 0.222) 4.059 3.444 ( 1.708 -1.195 -1.400) 2.511 3.444 ( 1.708 1.195 -1.400) 2.511 3.543 ( -2.812 -2.241 2.324) 4.282 3.543 ( -2.812 2.241 2.324) 4.282 4.060 ( 2.540 -5.315 -4.686) 7.527 4.060 ( 2.540 5.315 -4.686) 7.527 4.180 ( -2.177 -1.780 -0.991) 2.982 4.180 ( -2.177 1.780 -0.991) 2.982 4.370 ( 2.969 -2.819 -1.237) 4.277 4.370 ( 2.969 2.819 -1.237) 4.277 4.467 ( -0.724 -3.498 0.922) 3.689 4.467 ( -0.724 3.498 0.922) 3.689 4.923 ( 1.482 -1.403 -2.150) 2.964 4.923 ( 1.482 1.403 -2.150) 2.964 4.997 ( -1.308 -3.197 -2.434) 4.226 4.997 ( -1.308 3.197 -2.434) 4.226 5.331 ( 1.838 -9.004 2.634) 9.560 5.331 ( 1.838 9.004 2.634) 9.560 5.395 ( -0.776 -7.563 1.030) 7.672 5.395 ( -0.776 7.563 1.030) 7.672 5.709 ( 0.479 -0.999 0.691) 1.306 5.709 ( 0.479 0.999 0.691) 1.306 5.762 ( -1.209 -0.815 1.362) 1.996 5.762 ( -1.209 0.815 1.362) 1.996 6.072 ( 1.118 -1.647 -1.755) 2.654 6.072 ( 1.118 1.647 -1.755) 2.654 6.160 ( -1.778 -4.497 0.638) 4.877 6.160 ( -1.778 4.497 0.638) 4.877 6.192 ( -0.342 -0.761 -0.939) 1.255 6.192 ( -0.342 0.761 -0.939) 1.255 6.207 ( -1.393 -2.556 -1.981) 3.521 6.207 ( -1.393 2.556 -1.981) 3.521 6.386 ( 5.595 -6.142 0.638) 8.333 6.386 ( 5.595 6.142 0.638) 8.333 6.564 ( -2.525 -5.115 3.145) 6.513 6.564 ( -2.525 5.115 3.145) 6.513 7.236 ( 0.331 -6.691 -0.285) 6.706 7.236 ( 0.331 6.691 -0.285) 6.706 7.267 ( -0.935 -3.955 -1.057) 4.199 7.267 ( -0.935 3.955 -1.057) 4.199 ======================= Grid point 54 (24/48) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -2.419 -7.032 -0.483) 7.452 0.715 ( 2.398 -7.030 -0.483) 7.444 0.715 ( -2.398 7.030 -0.483) 7.444 0.715 ( 2.419 7.032 -0.483) 7.452 0.957 ( -0.602 -2.929 2.742) 4.057 0.957 ( 0.389 -2.920 2.742) 4.024 0.957 ( -0.389 2.920 2.742) 4.024 0.957 ( 0.602 2.929 2.742) 4.057 1.211 ( -2.614 -1.293 -3.421) 4.495 1.211 ( -0.742 -0.320 -3.421) 3.515 1.211 ( 0.742 0.320 -3.421) 3.515 1.211 ( 2.614 1.293 -3.421) 4.495 1.341 ( -2.309 -1.300 0.720) 2.746 1.341 ( -1.106 -0.815 0.720) 1.551 1.341 ( 1.106 0.815 0.720) 1.551 1.341 ( 2.309 1.300 0.720) 2.746 1.493 ( -1.326 -4.565 -2.589) 5.413 1.493 ( 1.326 -4.565 -2.589) 5.413 1.493 ( -1.326 4.565 -2.589) 5.413 1.493 ( 1.326 4.565 -2.589) 5.413 1.633 ( -0.989 -5.348 2.315) 5.911 1.633 ( 0.919 -5.345 2.315) 5.897 1.633 ( -0.919 5.345 2.315) 5.897 1.633 ( 0.989 5.348 2.315) 5.911 1.912 ( -2.101 -3.920 1.015) 4.562 1.912 ( 1.975 -3.903 1.015) 4.491 1.912 ( -1.975 3.903 1.015) 4.491 1.912 ( 2.101 3.920 1.015) 4.562 1.997 ( -1.738 -11.129 0.274) 11.267 1.997 ( 1.733 -11.128 0.274) 11.266 1.997 ( -1.733 11.128 0.274) 11.266 1.997 ( 1.738 11.129 0.274) 11.267 2.353 ( -1.857 -10.927 -1.355) 11.166 2.353 ( 1.767 -10.923 -1.355) 11.147 2.353 ( -1.767 10.923 -1.355) 11.147 2.353 ( 1.857 10.927 -1.355) 11.166 2.414 ( -1.495 -3.951 -1.170) 4.384 2.414 ( 1.090 -3.918 -1.170) 4.232 2.414 ( -1.090 3.918 -1.170) 4.232 2.414 ( 1.495 3.951 -1.170) 4.384 2.743 ( -3.600 -7.152 -1.695) 8.184 2.743 ( 3.574 -7.149 -1.695) 8.170 2.743 ( -3.574 7.149 -1.695) 8.170 2.743 ( 3.600 7.152 -1.695) 8.184 2.944 ( -3.107 -4.754 -4.046) 6.973 2.944 ( -1.664 -4.569 -4.046) 6.326 2.944 ( 1.664 4.569 -4.046) 6.326 2.944 ( 3.107 4.754 -4.046) 6.973 3.095 ( -1.336 -4.373 1.212) 4.731 3.095 ( 1.335 -4.373 1.212) 4.730 3.095 ( -1.335 4.373 1.212) 4.730 3.095 ( 1.336 4.373 1.212) 4.731 3.253 ( -1.611 -5.169 -0.128) 5.415 3.253 ( 0.784 -5.121 -0.128) 5.182 3.253 ( -0.784 5.121 -0.128) 5.182 3.253 ( 1.611 5.169 -0.128) 5.415 3.485 ( -1.625 -4.803 0.751) 5.126 3.485 ( 0.541 -4.741 0.751) 4.831 3.485 ( -0.541 4.741 0.751) 4.831 3.485 ( 1.625 4.803 0.751) 5.126 4.122 ( -2.661 -5.830 -3.264) 7.192 4.122 ( 1.599 -5.732 -3.264) 6.787 4.122 ( -1.599 5.732 -3.264) 6.787 4.122 ( 2.661 5.830 -3.264) 7.192 4.432 ( -2.187 -4.311 0.848) 4.908 4.432 ( 1.185 -4.212 0.848) 4.457 4.432 ( -1.185 4.212 0.848) 4.457 4.432 ( 2.187 4.311 0.848) 4.908 4.961 ( -2.063 -2.558 -2.300) 4.011 4.961 ( 2.057 -2.557 -2.300) 4.007 4.961 ( -2.057 2.557 -2.300) 4.007 4.961 ( 2.063 2.558 -2.300) 4.011 5.370 ( -1.749 -8.544 1.671) 8.880 5.370 ( 1.747 -8.544 1.671) 8.879 5.370 ( -1.747 8.544 1.671) 8.879 5.370 ( 1.749 8.544 1.671) 8.880 5.731 ( -0.920 -1.730 0.621) 2.056 5.731 ( -0.260 -1.673 0.621) 1.804 5.731 ( 0.260 1.673 0.621) 1.804 5.731 ( 0.920 1.730 0.621) 2.056 6.109 ( -2.503 -3.856 -1.131) 4.734 6.109 ( 2.502 -3.856 -1.131) 4.734 6.109 ( -2.502 3.856 -1.131) 4.734 6.109 ( 2.503 3.856 -1.131) 4.734 6.195 ( -0.317 -2.967 -1.190) 3.213 6.195 ( 0.302 -2.967 -1.190) 3.211 6.195 ( -0.302 2.967 -1.190) 3.211 6.195 ( 0.317 2.967 -1.190) 3.213 6.491 ( -4.264 -6.496 2.404) 8.134 6.491 ( 3.198 -6.341 2.404) 7.497 6.491 ( -3.198 6.341 2.404) 7.497 6.491 ( 4.264 6.496 2.404) 8.134 7.248 ( -0.766 -6.271 -0.676) 6.353 7.248 ( 0.739 -6.270 -0.676) 6.349 7.248 ( -0.739 6.270 -0.676) 6.349 7.248 ( 0.766 6.271 -0.676) 6.353 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 0.000 9.290) 9.290 0.637 ( 0.000 0.000 8.916) 8.916 0.795 ( 0.000 0.000 -0.144) 0.144 0.806 ( 0.000 0.000 1.156) 1.156 0.818 ( 0.000 0.000 -6.261) 6.261 0.844 ( 0.000 0.000 -0.437) 0.437 0.967 ( 0.000 0.000 5.286) 5.286 1.047 ( 0.000 0.000 20.003) 20.003 1.094 ( 0.000 0.000 2.476) 2.476 1.138 ( 0.000 0.000 -1.523) 1.523 1.180 ( 0.000 0.000 1.878) 1.878 1.199 ( 0.000 0.000 0.319) 0.319 1.232 ( 0.000 0.000 -0.692) 0.692 1.276 ( 0.000 0.000 3.586) 3.586 1.283 ( 0.000 0.000 2.149) 2.149 1.372 ( 0.000 0.000 -5.585) 5.585 1.400 ( 0.000 0.000 1.297) 1.297 1.411 ( 0.000 0.000 -0.046) 0.046 1.415 ( 0.000 0.000 1.702) 1.702 1.423 ( 0.000 0.000 0.461) 0.461 1.439 ( 0.000 0.000 -1.620) 1.620 1.481 ( 0.000 0.000 -3.204) 3.204 1.510 ( 0.000 0.000 -2.204) 2.204 1.568 ( 0.000 0.000 -5.717) 5.717 1.712 ( 0.000 0.000 1.399) 1.399 1.826 ( 0.000 0.000 2.106) 2.106 1.838 ( 0.000 0.000 -0.292) 0.292 1.923 ( 0.000 0.000 -5.165) 5.165 1.996 ( 0.000 0.000 1.500) 1.500 2.048 ( 0.000 0.000 4.393) 4.393 2.181 ( 0.000 0.000 2.746) 2.746 2.197 ( 0.000 0.000 -2.176) 2.176 2.202 ( 0.000 0.000 -2.550) 2.550 2.232 ( 0.000 0.000 -4.196) 4.196 2.241 ( 0.000 0.000 6.834) 6.834 2.343 ( 0.000 0.000 0.872) 0.872 2.364 ( 0.000 0.000 4.022) 4.022 2.406 ( 0.000 0.000 6.740) 6.740 2.544 ( 0.000 0.000 -5.267) 5.267 2.593 ( 0.000 0.000 4.159) 4.159 2.684 ( 0.000 0.000 6.529) 6.529 2.712 ( 0.000 0.000 0.830) 0.830 2.738 ( 0.000 0.000 6.029) 6.029 2.786 ( 0.000 0.000 -6.007) 6.007 2.820 ( 0.000 0.000 1.272) 1.272 2.872 ( 0.000 0.000 5.378) 5.378 2.974 ( 0.000 0.000 -5.057) 5.057 3.021 ( 0.000 0.000 -4.755) 4.755 3.023 ( 0.000 0.000 -5.675) 5.675 3.055 ( 0.000 0.000 -5.407) 5.407 3.215 ( 0.000 0.000 -0.247) 0.247 3.240 ( 0.000 0.000 -1.558) 1.558 3.254 ( 0.000 0.000 4.853) 4.853 3.385 ( 0.000 0.000 -2.259) 2.259 3.415 ( 0.000 0.000 -1.951) 1.951 3.482 ( 0.000 0.000 -1.985) 1.985 3.498 ( 0.000 0.000 -5.725) 5.725 3.554 ( 0.000 0.000 -1.016) 1.016 3.558 ( 0.000 0.000 -3.038) 3.038 3.600 ( 0.000 0.000 -2.590) 2.590 3.870 ( 0.000 0.000 2.696) 2.696 3.914 ( 0.000 0.000 -1.622) 1.622 3.935 ( 0.000 0.000 -4.392) 4.392 4.073 ( 0.000 0.000 -7.786) 7.786 4.087 ( 0.000 0.000 5.578) 5.578 4.332 ( 0.000 0.000 -5.433) 5.433 4.382 ( 0.000 0.000 5.768) 5.768 4.514 ( 0.000 0.000 -0.587) 0.587 4.837 ( 0.000 0.000 5.879) 5.879 4.946 ( 0.000 0.000 2.171) 2.171 4.978 ( 0.000 0.000 -3.581) 3.581 5.028 ( 0.000 0.000 -3.279) 3.279 5.164 ( 0.000 0.000 2.354) 2.354 5.311 ( 0.000 0.000 -3.142) 3.142 5.639 ( 0.000 0.000 0.037) 0.037 5.664 ( 0.000 0.000 -0.810) 0.810 5.819 ( 0.000 0.000 2.206) 2.206 5.850 ( 0.000 0.000 1.438) 1.438 5.867 ( 0.000 0.000 -0.056) 0.056 5.867 ( 0.000 0.000 -0.059) 0.059 5.889 ( 0.000 0.000 0.466) 0.466 5.899 ( 0.000 0.000 0.069) 0.069 6.077 ( 0.000 0.000 4.956) 4.956 6.174 ( 0.000 0.000 1.099) 1.099 6.198 ( 0.000 0.000 -1.494) 1.494 6.211 ( 0.000 0.000 2.075) 2.075 6.228 ( 0.000 0.000 2.646) 2.646 6.263 ( 0.000 0.000 1.057) 1.057 6.265 ( 0.000 0.000 -2.990) 2.990 6.566 ( 0.000 0.000 -11.528) 11.528 6.615 ( 0.000 0.000 10.686) 10.686 6.775 ( 0.000 0.000 -0.605) 0.605 6.794 ( 0.000 0.000 -0.735) 0.735 6.980 ( 0.000 0.000 -4.887) 4.887 7.307 ( 0.000 0.000 1.623) 1.623 7.375 ( 0.000 0.000 -1.874) 1.874 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 9.758 0.000 7.511) 12.314 0.675 ( 3.382 0.000 6.677) 7.484 0.789 ( -0.742 0.000 -0.032) 0.743 0.804 ( -0.091 0.000 1.204) 1.208 0.828 ( -1.428 0.000 0.531) 1.524 0.892 ( 5.944 0.000 -2.747) 6.548 0.945 ( -3.277 0.000 5.075) 6.041 1.074 ( 1.922 0.000 13.465) 13.601 1.099 ( 0.516 0.000 2.023) 2.088 1.133 ( -0.604 0.000 -0.809) 1.009 1.176 ( 2.195 0.000 0.540) 2.260 1.191 ( -0.501 0.000 0.155) 0.525 1.212 ( -1.472 0.000 -0.334) 1.510 1.283 ( 0.968 0.000 3.286) 3.426 1.299 ( 0.625 0.000 1.610) 1.727 1.354 ( -2.245 0.000 -2.657) 3.479 1.371 ( -4.211 0.000 -0.012) 4.211 1.381 ( -0.583 0.000 0.322) 0.666 1.401 ( -1.068 0.000 0.941) 1.424 1.437 ( 0.776 0.000 -2.536) 2.652 1.453 ( 2.436 0.000 1.196) 2.714 1.473 ( -0.893 0.000 -1.385) 1.648 1.510 ( -0.176 0.000 -0.879) 0.897 1.526 ( -4.274 0.000 -3.941) 5.813 1.735 ( 0.633 0.000 1.591) 1.713 1.782 ( -0.023 0.000 4.751) 4.751 1.914 ( 1.018 0.000 -3.632) 3.772 1.930 ( -1.919 0.000 -2.440) 3.104 2.014 ( 5.204 0.000 -2.859) 5.937 2.072 ( 2.254 0.000 4.575) 5.100 2.096 ( -3.431 0.000 -0.088) 3.432 2.194 ( -2.184 0.000 3.293) 3.951 2.202 ( -3.044 0.000 1.782) 3.527 2.217 ( -2.037 0.000 -1.151) 2.340 2.233 ( 0.891 0.000 1.391) 1.652 2.322 ( -1.942 0.000 0.613) 2.036 2.377 ( 2.780 0.000 1.282) 3.061 2.466 ( 5.612 0.000 5.697) 7.997 2.513 ( -2.267 0.000 -2.553) 3.414 2.637 ( 2.523 0.000 2.220) 3.361 2.687 ( -0.582 0.000 4.553) 4.590 2.709 ( -0.106 0.000 3.307) 3.309 2.744 ( -0.061 0.000 2.025) 2.026 2.773 ( -3.175 0.000 -0.040) 3.175 2.808 ( 0.472 0.000 -1.356) 1.436 2.842 ( -2.336 0.000 5.243) 5.739 2.984 ( 1.311 0.000 -4.607) 4.790 3.024 ( 1.334 0.000 -1.924) 2.342 3.028 ( 0.233 0.000 -6.035) 6.039 3.061 ( 1.840 0.000 -8.272) 8.474 3.158 ( -2.899 0.000 -3.349) 4.429 3.256 ( 1.159 0.000 4.804) 4.942 3.267 ( -1.914 0.000 -5.067) 5.416 3.356 ( -2.742 0.000 0.069) 2.742 3.421 ( -0.297 0.000 -3.017) 3.032 3.448 ( -0.829 0.000 0.221) 0.858 3.472 ( -2.331 0.000 -5.074) 5.584 3.543 ( -0.271 0.000 -2.028) 2.046 3.546 ( -2.276 0.000 -2.478) 3.364 3.582 ( -0.883 0.000 -3.237) 3.355 3.839 ( -1.049 0.000 2.928) 3.111 3.875 ( -1.180 0.000 2.098) 2.407 4.017 ( 3.723 0.000 -6.397) 7.401 4.076 ( 0.094 0.000 -7.689) 7.690 4.107 ( 2.063 0.000 3.783) 4.309 4.241 ( -4.402 0.000 -0.856) 4.484 4.505 ( 6.693 0.000 2.730) 7.228 4.578 ( 3.865 0.000 0.111) 3.867 4.862 ( 2.194 0.000 5.204) 5.648 4.938 ( -0.884 0.000 2.648) 2.792 4.955 ( -1.273 0.000 -3.040) 3.296 4.990 ( -2.766 0.000 -2.850) 3.972 5.237 ( 5.914 0.000 2.977) 6.621 5.356 ( 2.378 0.000 -1.067) 2.606 5.640 ( 0.795 0.000 -0.723) 1.075 5.703 ( 1.903 0.000 -3.319) 3.826 5.824 ( 0.851 0.000 2.373) 2.521 5.867 ( 0.124 0.000 0.089) 0.152 5.870 ( 0.143 0.000 0.008) 0.143 5.880 ( 3.175 0.000 1.252) 3.413 5.890 ( 0.167 0.000 0.303) 0.346 5.899 ( -0.047 0.000 -0.037) 0.060 6.024 ( -4.182 0.000 3.922) 5.734 6.163 ( -2.193 0.000 0.337) 2.219 6.182 ( 0.897 0.000 0.493) 1.023 6.198 ( -0.809 0.000 -0.540) 0.973 6.247 ( -1.586 0.000 -2.440) 2.910 6.248 ( -1.832 0.000 1.108) 2.141 6.261 ( 1.775 0.000 1.867) 2.576 6.396 ( -8.618 0.000 -3.225) 9.202 6.739 ( 4.301 0.000 1.453) 4.540 6.778 ( 0.102 0.000 -0.347) 0.362 6.822 ( 3.395 0.000 -0.770) 3.481 6.967 ( -1.547 0.000 -3.904) 4.199 7.316 ( 0.895 0.000 1.322) 1.596 7.364 ( -1.007 0.000 -0.948) 1.384 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -3.395 0.000 2.307) 4.105 0.749 ( 3.395 0.000 2.307) 4.105 0.798 ( -9.511 0.000 7.371) 12.032 0.798 ( 9.511 0.000 7.371) 12.032 0.806 ( -0.451 0.000 1.356) 1.429 0.806 ( 0.451 0.000 1.356) 1.429 1.034 ( -5.135 0.000 -0.612) 5.171 1.034 ( 5.135 0.000 -0.612) 5.171 1.115 ( -1.035 0.000 0.878) 1.357 1.115 ( 1.035 0.000 0.878) 1.357 1.191 ( -0.528 0.000 -0.332) 0.623 1.191 ( 0.528 0.000 -0.332) 0.623 1.294 ( -4.588 0.000 -2.570) 5.259 1.294 ( 4.588 0.000 -2.570) 5.259 1.300 ( -0.477 0.000 2.301) 2.350 1.300 ( 0.477 0.000 2.301) 2.350 1.364 ( -6.617 0.000 7.523) 10.019 1.364 ( 6.617 0.000 7.523) 10.019 1.381 ( -0.633 0.000 0.342) 0.719 1.381 ( 0.633 0.000 0.342) 0.719 1.465 ( -1.185 0.000 -5.435) 5.563 1.465 ( 1.185 0.000 -5.435) 5.563 1.494 ( -1.479 0.000 0.785) 1.674 1.494 ( 1.479 0.000 0.785) 1.674 1.764 ( -3.492 0.000 3.726) 5.107 1.764 ( 3.492 0.000 3.726) 5.107 1.909 ( -4.259 0.000 -2.742) 5.065 1.909 ( 4.259 0.000 -2.742) 5.065 2.068 ( -2.266 0.000 -1.976) 3.007 2.068 ( 2.266 0.000 -1.976) 3.007 2.131 ( -3.431 0.000 5.026) 6.085 2.131 ( 3.431 0.000 5.026) 6.085 2.177 ( -1.948 0.000 0.566) 2.028 2.177 ( 1.948 0.000 0.566) 2.028 2.273 ( -2.609 0.000 0.028) 2.609 2.273 ( 2.609 0.000 0.028) 2.609 2.449 ( -3.874 0.000 -0.235) 3.881 2.449 ( 3.874 0.000 -0.235) 3.881 2.605 ( -7.201 0.000 3.865) 8.173 2.605 ( 7.201 0.000 3.865) 8.173 2.686 ( -2.458 0.000 1.493) 2.876 2.686 ( 2.458 0.000 1.493) 2.876 2.741 ( -0.686 0.000 0.690) 0.973 2.741 ( 0.686 0.000 0.690) 0.973 2.809 ( -1.267 0.000 4.588) 4.759 2.809 ( 1.267 0.000 4.588) 4.759 3.019 ( -1.397 0.000 -6.170) 6.326 3.019 ( 1.397 0.000 -6.170) 6.326 3.090 ( -2.975 0.000 -4.355) 5.274 3.090 ( 2.975 0.000 -4.355) 5.274 3.155 ( -6.604 0.000 -8.450) 10.725 3.155 ( 6.604 0.000 -8.450) 10.725 3.297 ( -2.697 0.000 2.603) 3.749 3.297 ( 2.697 0.000 2.603) 3.749 3.424 ( -1.606 0.000 -2.858) 3.278 3.424 ( 1.606 0.000 -2.858) 3.278 3.482 ( -3.272 0.000 0.486) 3.308 3.482 ( 3.272 0.000 0.486) 3.308 3.561 ( -1.347 0.000 -3.744) 3.979 3.561 ( 1.347 0.000 -3.744) 3.979 3.849 ( -1.374 0.000 3.220) 3.501 3.849 ( 1.374 0.000 3.220) 3.501 4.067 ( -1.298 0.000 -7.376) 7.489 4.067 ( 1.298 0.000 -7.376) 7.489 4.164 ( -3.411 0.000 1.055) 3.570 4.164 ( 3.411 0.000 1.055) 3.570 4.600 ( -2.069 0.000 2.240) 3.049 4.600 ( 2.069 0.000 2.240) 3.049 4.908 ( -2.065 0.000 3.838) 4.359 4.908 ( 2.065 0.000 3.838) 4.359 4.950 ( -0.921 0.000 -2.846) 2.991 4.950 ( 0.921 0.000 -2.846) 2.991 5.345 ( -3.720 0.000 3.271) 4.954 5.345 ( 3.720 0.000 3.271) 4.954 5.683 ( -2.976 0.000 -3.104) 4.300 5.683 ( 2.976 0.000 -3.104) 4.300 5.870 ( -0.098 0.000 0.183) 0.207 5.870 ( 0.098 0.000 0.183) 0.207 5.872 ( -3.607 0.000 3.707) 5.172 5.872 ( 3.607 0.000 3.707) 5.172 5.895 ( -0.294 0.000 -0.021) 0.295 5.895 ( 0.294 0.000 -0.021) 0.295 6.070 ( -7.767 0.000 -2.332) 8.110 6.070 ( 7.767 0.000 -2.332) 8.110 6.192 ( -0.974 0.000 -0.716) 1.209 6.192 ( 0.974 0.000 -0.716) 1.209 6.210 ( -1.833 0.000 -1.011) 2.094 6.210 ( 1.833 0.000 -1.011) 2.094 6.300 ( -2.189 0.000 0.748) 2.313 6.300 ( 2.189 0.000 0.748) 2.313 6.775 ( -0.505 0.000 0.167) 0.532 6.775 ( 0.505 0.000 0.167) 0.532 6.910 ( -4.119 0.000 -1.852) 4.516 6.910 ( 4.119 0.000 -1.852) 4.516 7.339 ( -1.329 0.000 0.497) 1.419 7.339 ( 1.329 0.000 0.497) 1.419 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 8.577 6.904) 11.011 0.648 ( 0.000 1.046 11.496) 11.544 0.833 ( 0.000 2.850 1.238) 3.107 0.837 ( 0.000 1.800 -4.557) 4.900 0.849 ( 0.000 4.636 0.670) 4.684 0.897 ( 0.000 4.781 -1.351) 4.968 0.975 ( 0.000 1.372 4.585) 4.786 1.066 ( 0.000 4.310 4.455) 6.199 1.158 ( 0.000 -1.367 1.097) 1.752 1.197 ( 0.000 1.719 2.038) 2.666 1.198 ( 0.000 0.148 0.595) 0.613 1.245 ( 0.000 5.228 -4.179) 6.693 1.255 ( 0.000 4.034 2.640) 4.821 1.310 ( 0.000 3.022 1.550) 3.397 1.358 ( 0.000 5.959 4.055) 7.208 1.386 ( 0.000 -0.077 -0.825) 0.829 1.389 ( 0.000 -1.794 1.365) 2.255 1.392 ( 0.000 -1.770 -0.229) 1.785 1.413 ( 0.000 2.732 -0.866) 2.866 1.460 ( 0.000 2.199 -1.587) 2.712 1.484 ( 0.000 3.769 1.327) 3.996 1.533 ( 0.000 9.866 -1.779) 10.025 1.541 ( 0.000 3.501 -2.242) 4.157 1.568 ( 0.000 -0.515 -3.763) 3.799 1.697 ( 0.000 0.741 0.856) 1.132 1.815 ( 0.000 -0.822 2.553) 2.682 1.824 ( 0.000 -1.092 0.731) 1.315 1.903 ( 0.000 -1.170 -4.768) 4.909 1.950 ( 0.000 -4.218 1.081) 4.355 2.027 ( 0.000 -2.553 3.542) 4.366 2.068 ( 0.000 -5.979 -2.780) 6.594 2.164 ( 0.000 -0.390 4.444) 4.461 2.191 ( 0.000 -2.936 -3.768) 4.777 2.253 ( 0.000 1.470 4.407) 4.645 2.298 ( 0.000 -5.388 5.000) 7.350 2.327 ( 0.000 3.584 -2.078) 4.143 2.369 ( 0.000 3.233 -0.947) 3.369 2.482 ( 0.000 5.081 4.671) 6.902 2.529 ( 0.000 -1.664 -5.007) 5.277 2.597 ( 0.000 -1.488 3.071) 3.412 2.608 ( 0.000 -1.942 6.042) 6.347 2.640 ( 0.000 -6.132 0.783) 6.182 2.761 ( 0.000 -3.950 -4.193) 5.761 2.779 ( 0.000 -0.052 1.928) 1.928 2.824 ( 0.000 2.052 1.792) 2.724 2.934 ( 0.000 -6.697 -7.244) 9.865 2.937 ( 0.000 5.193 2.547) 5.784 2.956 ( 0.000 -0.828 -5.782) 5.841 3.002 ( 0.000 -2.881 -6.806) 7.391 3.098 ( 0.000 0.403 -2.551) 2.582 3.161 ( 0.000 -2.718 1.971) 3.357 3.197 ( 0.000 -0.708 0.540) 0.891 3.273 ( 0.000 0.117 2.761) 2.763 3.370 ( 0.000 -2.925 -3.441) 4.516 3.427 ( 0.000 0.851 -1.768) 1.962 3.464 ( 0.000 -3.056 -3.849) 4.915 3.480 ( 0.000 -4.093 -2.475) 4.783 3.480 ( 0.000 -1.257 -2.368) 2.681 3.610 ( 0.000 1.911 -1.117) 2.213 3.611 ( 0.000 1.715 -0.111) 1.718 3.848 ( 0.000 -1.877 2.840) 3.404 3.972 ( 0.000 5.846 -1.460) 6.026 3.980 ( 0.000 2.146 -4.981) 5.424 4.084 ( 0.000 2.367 -7.058) 7.445 4.166 ( 0.000 6.423 3.059) 7.115 4.344 ( 0.000 0.560 -3.993) 4.033 4.384 ( 0.000 0.431 4.373) 4.395 4.505 ( 0.000 -0.777 -1.507) 1.696 4.869 ( 0.000 2.930 4.581) 5.438 4.933 ( 0.000 -1.000 -0.637) 1.185 4.982 ( 0.000 -4.089 -0.194) 4.094 5.011 ( 0.000 2.439 -0.961) 2.622 5.148 ( 0.000 -0.148 0.487) 0.509 5.255 ( 0.000 -3.784 -2.610) 4.596 5.599 ( 0.000 -4.088 0.099) 4.089 5.624 ( 0.000 -4.215 -0.489) 4.243 5.738 ( 0.000 -2.599 1.415) 2.959 5.758 ( 0.000 -2.942 0.459) 2.977 5.899 ( 0.000 0.616 0.232) 0.658 5.910 ( 0.000 0.346 0.215) 0.407 5.939 ( 0.000 3.163 -0.193) 3.169 5.959 ( 0.000 4.227 -0.331) 4.240 6.035 ( 0.000 -3.834 5.247) 6.499 6.141 ( 0.000 -2.490 0.874) 2.639 6.204 ( 0.000 -2.699 -1.396) 3.039 6.221 ( 0.000 1.038 -0.281) 1.075 6.287 ( 0.000 3.229 1.700) 3.650 6.288 ( 0.000 3.386 0.336) 3.403 6.307 ( 0.000 2.651 0.281) 2.666 6.527 ( 0.000 -4.667 -9.910) 10.954 6.615 ( 0.000 -0.246 9.810) 9.813 6.800 ( 0.000 1.922 0.992) 2.163 6.844 ( 0.000 6.251 -1.291) 6.383 6.968 ( 0.000 0.417 -5.601) 5.617 7.316 ( 0.000 0.714 1.275) 1.461 7.362 ( 0.000 -0.947 -0.931) 1.328 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 4.687 0.914 8.899) 10.100 0.728 ( 5.608 4.514 7.983) 10.750 0.811 ( -0.752 1.567 -0.402) 1.784 0.826 ( -1.105 1.741 1.437) 2.513 0.856 ( -1.976 2.908 -0.372) 3.536 0.926 ( 1.885 3.091 1.749) 4.020 0.992 ( 0.942 4.017 0.535) 4.160 1.063 ( 0.852 2.907 2.405) 3.868 1.149 ( -0.680 -2.705 0.919) 2.936 1.165 ( -3.461 0.244 -0.534) 3.510 1.184 ( -1.223 0.661 -0.250) 1.413 1.208 ( -1.248 0.606 -0.824) 1.613 1.221 ( -2.433 -0.023 0.006) 2.434 1.288 ( -2.443 1.906 2.148) 3.771 1.335 ( -0.620 3.046 0.530) 3.154 1.354 ( -1.873 -0.764 -0.018) 2.023 1.380 ( -0.755 2.462 -1.577) 3.019 1.394 ( -0.945 -0.333 -0.064) 1.004 1.425 ( 0.636 3.121 3.314) 4.596 1.480 ( 2.261 4.713 -0.500) 5.251 1.503 ( 0.572 3.717 -2.805) 4.692 1.539 ( 0.339 6.683 -0.038) 6.692 1.543 ( -0.671 5.812 -1.087) 5.951 1.562 ( 0.526 5.247 -1.422) 5.462 1.722 ( 1.673 0.110 2.013) 2.620 1.787 ( 0.367 0.756 5.020) 5.090 1.877 ( 1.003 -2.935 -1.661) 3.518 1.909 ( -0.876 -1.216 -0.734) 1.669 1.983 ( 3.935 -2.018 -2.546) 5.103 2.015 ( -0.754 -4.727 2.289) 5.306 2.090 ( 3.409 -1.613 0.539) 3.809 2.151 ( -2.226 -1.925 -1.177) 3.169 2.161 ( -3.367 -2.397 2.611) 4.888 2.237 ( 0.147 0.096 3.034) 3.039 2.258 ( -2.297 0.456 1.065) 2.573 2.333 ( -2.114 0.736 0.564) 2.308 2.402 ( 3.418 2.961 -0.337) 4.535 2.500 ( -0.470 -0.170 -1.880) 1.945 2.521 ( 2.829 2.320 2.942) 4.695 2.598 ( -0.560 -3.878 3.829) 5.478 2.638 ( 1.992 -2.189 0.590) 3.018 2.658 ( 1.150 -4.989 1.019) 5.220 2.750 ( -2.130 0.010 0.207) 2.140 2.763 ( -1.642 -2.041 -0.652) 2.699 2.814 ( -0.009 1.820 0.480) 1.882 2.861 ( -3.487 0.920 1.516) 3.912 2.960 ( 2.008 -5.175 -6.107) 8.253 2.998 ( 1.838 0.709 -5.035) 5.407 3.011 ( 0.753 -1.714 -4.905) 5.250 3.090 ( -0.897 -3.303 -4.219) 5.433 3.116 ( -1.567 1.872 0.561) 2.504 3.223 ( 1.057 -0.914 -0.300) 1.429 3.271 ( -0.693 -0.818 1.345) 1.720 3.362 ( -0.718 -4.456 -1.792) 4.856 3.384 ( -3.043 0.894 -1.266) 3.415 3.418 ( -3.196 -1.898 -1.656) 4.069 3.463 ( -1.058 -0.431 -2.765) 2.992 3.494 ( -0.167 -3.897 -2.358) 4.558 3.603 ( 0.130 3.951 -1.253) 4.147 3.618 ( 0.248 0.453 -1.511) 1.597 3.840 ( -0.392 -0.921 3.017) 3.179 3.897 ( -3.191 3.840 0.139) 4.995 4.050 ( 2.761 2.311 -5.602) 6.660 4.087 ( 0.179 2.086 -6.812) 7.127 4.182 ( 1.607 6.427 1.719) 6.845 4.273 ( -3.010 2.828 -0.601) 4.174 4.494 ( 5.959 -1.073 2.112) 6.413 4.561 ( 3.512 -1.603 -0.594) 3.906 4.886 ( 1.533 1.734 3.532) 4.223 4.935 ( 0.297 0.063 -0.463) 0.554 4.960 ( -1.886 -2.545 -0.419) 3.195 4.984 ( -1.817 2.212 -0.191) 2.869 5.200 ( 4.399 -2.017 1.440) 5.049 5.287 ( 1.907 -4.990 -1.311) 5.501 5.604 ( 0.507 -3.860 -0.225) 3.900 5.626 ( 0.077 -5.441 -0.082) 5.443 5.751 ( -0.046 -2.309 0.526) 2.369 5.770 ( 1.887 -3.728 -0.052) 4.179 5.884 ( -1.939 -1.661 0.506) 2.603 5.892 ( -0.626 -0.270 -0.057) 0.684 5.960 ( 1.963 4.119 -0.289) 4.572 5.976 ( 1.605 3.689 0.226) 4.029 6.017 ( -1.221 -0.650 3.181) 3.469 6.147 ( 0.536 -2.422 0.263) 2.495 6.195 ( -0.936 -2.580 -1.041) 2.935 6.215 ( -1.156 1.952 -0.668) 2.365 6.250 ( -2.416 1.383 0.170) 2.789 6.264 ( -3.192 0.831 -1.144) 3.491 6.325 ( 1.822 4.996 1.822) 5.621 6.422 ( -4.738 2.135 -2.110) 5.609 6.721 ( 5.492 -3.141 3.022) 7.011 6.800 ( -0.088 1.346 1.217) 1.817 6.854 ( 1.113 5.449 -1.684) 5.811 6.951 ( -1.790 0.126 -4.682) 5.014 7.322 ( 0.616 0.463 1.016) 1.276 7.355 ( -0.679 -0.711 -0.443) 1.078 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -7.471 -1.333 5.496) 9.371 0.738 ( 7.471 -1.333 5.496) 9.371 0.807 ( -0.307 1.935 1.016) 2.207 0.807 ( 0.307 1.935 1.016) 2.207 0.863 ( -5.329 3.754 5.965) 8.836 0.863 ( 5.329 3.754 5.965) 8.836 1.053 ( -2.417 2.261 -2.245) 3.999 1.053 ( 2.417 2.261 -2.245) 3.999 1.146 ( -2.726 -2.347 -1.462) 3.883 1.146 ( 2.726 -2.347 -1.462) 3.883 1.168 ( -0.633 -1.191 -1.163) 1.781 1.168 ( 0.633 -1.191 -1.163) 1.781 1.226 ( -2.709 -0.872 1.632) 3.280 1.226 ( 2.709 -0.872 1.632) 3.280 1.327 ( -0.485 1.134 0.634) 1.387 1.327 ( 0.485 1.134 0.634) 1.387 1.381 ( -0.491 0.107 -1.674) 1.748 1.381 ( 0.491 0.107 -1.674) 1.748 1.470 ( -3.216 5.518 2.473) 6.849 1.470 ( 3.216 5.518 2.473) 6.849 1.514 ( -1.284 6.955 -2.577) 7.527 1.514 ( 1.284 6.955 -2.577) 7.527 1.561 ( -0.957 7.092 0.383) 7.167 1.561 ( 0.957 7.092 0.383) 7.167 1.770 ( -3.170 1.087 4.737) 5.803 1.770 ( 3.170 1.087 4.737) 5.803 1.886 ( -3.009 -1.388 -0.701) 3.387 1.886 ( 3.009 -1.388 -0.701) 3.387 2.034 ( -3.972 -2.548 -0.263) 4.726 2.034 ( 3.972 -2.548 -0.263) 4.726 2.100 ( -2.170 -2.552 0.296) 3.362 2.100 ( 2.170 -2.552 0.296) 3.362 2.187 ( -4.750 -0.037 1.968) 5.142 2.187 ( 4.750 -0.037 1.968) 5.142 2.275 ( -2.750 0.455 0.490) 2.830 2.275 ( 2.750 0.455 0.490) 2.830 2.472 ( -2.873 1.378 -0.097) 3.187 2.472 ( 2.873 1.378 -0.097) 3.187 2.579 ( -1.846 -2.482 0.935) 3.232 2.579 ( 1.846 -2.482 0.935) 3.232 2.665 ( -0.661 -3.705 0.437) 3.789 2.665 ( 0.661 -3.705 0.437) 3.789 2.720 ( -0.931 1.287 1.153) 1.963 2.720 ( 0.931 1.287 1.153) 1.963 2.824 ( -0.736 0.607 1.938) 2.160 2.824 ( 0.736 0.607 1.938) 2.160 3.003 ( -1.445 -2.241 -4.586) 5.305 3.003 ( 1.445 -2.241 -4.586) 5.305 3.045 ( -2.374 -3.804 -5.465) 7.069 3.045 ( 2.374 -3.804 -5.465) 7.069 3.162 ( -4.810 1.230 -3.996) 6.373 3.162 ( 4.810 1.230 -3.996) 6.373 3.310 ( -3.483 -0.537 1.893) 4.000 3.310 ( 3.483 -0.537 1.893) 4.000 3.370 ( -1.074 -1.946 -0.917) 2.404 3.370 ( 1.074 -1.946 -0.917) 2.404 3.471 ( -1.719 -2.055 -2.344) 3.560 3.471 ( 1.719 -2.055 -2.344) 3.560 3.614 ( -0.621 2.392 -1.851) 3.088 3.614 ( 0.621 2.392 -1.851) 3.088 3.850 ( -1.499 1.179 2.404) 3.069 3.850 ( 1.499 1.179 2.404) 3.069 4.084 ( -0.719 1.639 -6.503) 6.745 4.084 ( 0.719 1.639 -6.503) 6.745 4.223 ( -2.244 5.339 0.210) 5.796 4.223 ( 2.244 5.339 0.210) 5.796 4.580 ( -1.981 -1.882 1.639) 3.186 4.580 ( 1.981 -1.882 1.639) 3.186 4.921 ( -1.884 -0.617 0.803) 2.139 4.921 ( 1.884 -0.617 0.803) 2.139 4.951 ( -1.346 1.732 0.244) 2.207 4.951 ( 1.346 1.732 0.244) 2.207 5.282 ( -2.774 -4.659 1.547) 5.638 5.282 ( 2.774 -4.659 1.547) 5.638 5.619 ( -0.852 -5.086 -0.750) 5.211 5.619 ( 0.852 -5.086 -0.750) 5.211 5.765 ( -1.648 -2.958 1.154) 3.577 5.765 ( 1.648 -2.958 1.154) 3.577 5.876 ( -0.858 -2.051 -0.450) 2.269 5.876 ( 0.858 -2.051 -0.450) 2.269 5.985 ( -0.897 3.464 1.422) 3.850 5.985 ( 0.897 3.464 1.422) 3.850 6.081 ( -7.100 0.354 -2.502) 7.536 6.081 ( 7.100 0.354 -2.502) 7.536 6.180 ( -1.193 -1.796 -0.221) 2.167 6.180 ( 1.193 -1.796 -0.221) 2.167 6.233 ( -0.624 2.111 -1.055) 2.441 6.233 ( 0.624 2.111 -1.055) 2.441 6.363 ( -2.014 5.055 1.107) 5.553 6.363 ( 2.014 5.055 1.107) 5.553 6.789 ( -1.428 -0.504 1.874) 2.409 6.789 ( 1.428 -0.504 1.874) 2.409 6.898 ( -3.077 1.548 -3.026) 4.585 6.898 ( 3.077 1.548 -3.026) 4.585 7.338 ( -0.900 -0.121 0.411) 0.997 7.338 ( 0.900 -0.121 0.411) 0.997 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 6.212 6.719) 9.151 0.761 ( 0.000 10.153 3.103) 10.616 0.879 ( 0.000 2.300 -1.189) 2.589 0.888 ( 0.000 2.449 1.814) 3.048 0.936 ( 0.000 2.581 1.882) 3.194 0.978 ( 0.000 2.302 -1.905) 2.988 1.038 ( 0.000 4.711 -0.280) 4.719 1.118 ( 0.000 -2.415 -3.398) 4.168 1.137 ( 0.000 1.265 -0.411) 1.330 1.182 ( 0.000 -0.041 -1.994) 1.994 1.203 ( 0.000 -0.420 -0.530) 0.676 1.253 ( 0.000 -1.168 -3.704) 3.884 1.293 ( 0.000 -1.507 3.332) 3.657 1.302 ( 0.000 -4.144 1.548) 4.424 1.379 ( 0.000 2.005 -1.979) 2.817 1.398 ( 0.000 1.122 -0.621) 1.283 1.404 ( 0.000 1.168 0.412) 1.238 1.426 ( 0.000 5.097 1.277) 5.254 1.469 ( 0.000 0.310 -0.443) 0.540 1.485 ( 0.000 -3.044 -1.962) 3.622 1.535 ( 0.000 -3.651 -0.382) 3.671 1.569 ( 0.000 7.010 -0.339) 7.018 1.631 ( 0.000 2.858 -0.123) 2.861 1.719 ( 0.000 11.272 2.721) 11.595 1.800 ( 0.000 -0.958 2.254) 2.449 1.801 ( 0.000 -0.283 0.953) 0.994 1.874 ( 0.000 -0.953 1.204) 1.535 1.883 ( 0.000 5.246 1.742) 5.527 1.913 ( 0.000 1.927 -1.134) 2.236 1.970 ( 0.000 -4.747 -3.527) 5.914 2.008 ( 0.000 7.722 1.652) 7.896 2.157 ( 0.000 -5.245 6.425) 8.294 2.166 ( 0.000 -0.047 -2.687) 2.688 2.200 ( 0.000 2.244 0.427) 2.284 2.316 ( 0.000 4.015 2.181) 4.569 2.317 ( 0.000 -2.279 -3.265) 3.981 2.396 ( 0.000 -4.038 0.617) 4.085 2.474 ( 0.000 -4.498 -4.390) 6.285 2.509 ( 0.000 -3.472 2.692) 4.393 2.565 ( 0.000 -1.683 -1.362) 2.165 2.575 ( 0.000 1.928 0.393) 1.968 2.635 ( 0.000 3.373 0.591) 3.424 2.646 ( 0.000 -4.433 -1.798) 4.784 2.777 ( 0.000 0.304 1.442) 1.473 2.808 ( 0.000 -4.809 -5.095) 7.006 2.864 ( 0.000 2.017 -1.420) 2.467 2.873 ( 0.000 -8.389 -5.791) 10.194 2.951 ( 0.000 -2.305 -5.350) 5.825 3.054 ( 0.000 6.721 -1.622) 6.914 3.077 ( 0.000 0.841 -1.547) 1.761 3.184 ( 0.000 1.954 1.751) 2.624 3.207 ( 0.000 1.814 2.388) 2.999 3.280 ( 0.000 0.621 2.003) 2.097 3.287 ( 0.000 -6.193 -1.716) 6.426 3.392 ( 0.000 -4.220 -1.702) 4.550 3.393 ( 0.000 -3.130 -2.339) 3.908 3.399 ( 0.000 -4.048 -1.161) 4.212 3.429 ( 0.000 -3.806 -0.640) 3.860 3.620 ( 0.000 -0.313 1.459) 1.493 3.645 ( 0.000 -0.102 0.427) 0.439 3.853 ( 0.000 3.656 0.032) 3.657 3.982 ( 0.000 -1.054 -5.690) 5.787 4.096 ( 0.000 5.884 -2.060) 6.234 4.153 ( 0.000 3.051 -4.308) 5.279 4.266 ( 0.000 3.345 1.713) 3.759 4.337 ( 0.000 -1.159 -1.429) 1.840 4.407 ( 0.000 1.844 0.617) 1.945 4.485 ( 0.000 -1.500 -2.871) 3.239 4.908 ( 0.000 -0.895 0.978) 1.326 4.917 ( 0.000 -0.675 -0.273) 0.728 4.939 ( 0.000 1.829 1.982) 2.697 5.016 ( 0.000 -2.037 -0.996) 2.267 5.199 ( 0.000 6.007 0.541) 6.031 5.267 ( 0.000 5.419 -1.658) 5.667 5.508 ( 0.000 -5.030 0.001) 5.030 5.517 ( 0.000 -6.739 0.358) 6.749 5.720 ( 0.000 0.009 0.995) 0.995 5.734 ( 0.000 -0.414 0.135) 0.435 5.858 ( 0.000 -4.459 2.335) 5.033 5.881 ( 0.000 -3.470 1.374) 3.732 5.991 ( 0.000 2.349 -0.927) 2.525 6.005 ( 0.000 1.972 0.876) 2.158 6.048 ( 0.000 4.600 -1.883) 4.971 6.124 ( 0.000 1.506 -0.449) 1.571 6.162 ( 0.000 -1.210 0.079) 1.212 6.220 ( 0.000 -2.173 -1.542) 2.664 6.291 ( 0.000 -2.596 1.062) 2.805 6.306 ( 0.000 0.335 0.967) 1.023 6.336 ( 0.000 0.502 1.499) 1.581 6.389 ( 0.000 -8.852 -5.095) 10.213 6.606 ( 0.000 -0.110 5.639) 5.640 6.751 ( 0.000 -5.967 1.197) 6.086 7.033 ( 0.000 11.770 -0.669) 11.789 7.086 ( 0.000 9.710 -3.776) 10.419 7.316 ( 0.000 -1.298 0.387) 1.354 7.333 ( 0.000 -2.774 -0.321) 2.793 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -1.186 4.189 7.544) 8.710 0.826 ( -2.263 2.252 1.869) 3.699 0.849 ( -2.409 1.415 1.126) 3.013 0.859 ( -0.080 3.754 2.307) 4.407 0.896 ( -1.433 0.600 -0.225) 1.570 0.995 ( -2.251 3.337 1.794) 4.407 1.044 ( 0.088 -0.312 -0.595) 0.678 1.067 ( -0.325 -1.950 -0.418) 2.021 1.124 ( -4.832 -1.287 -1.107) 5.121 1.147 ( -0.768 0.269 -1.211) 1.459 1.164 ( -2.785 -1.256 -2.477) 3.933 1.213 ( -2.025 1.768 -2.765) 3.856 1.225 ( -1.293 1.383 0.335) 1.922 1.339 ( -0.914 -1.283 0.028) 1.576 1.355 ( -3.929 2.297 -0.936) 4.647 1.367 ( -1.979 0.823 -1.368) 2.542 1.382 ( -0.290 1.358 -1.243) 1.863 1.395 ( -0.892 0.903 -2.989) 3.247 1.500 ( 1.618 0.502 0.596) 1.796 1.503 ( 1.220 -1.209 -0.332) 1.749 1.568 ( 3.949 0.938 1.604) 4.365 1.610 ( 2.163 4.207 0.386) 4.746 1.651 ( 1.754 2.981 -0.632) 3.516 1.727 ( -0.871 4.135 -2.262) 4.793 1.787 ( 2.060 4.264 4.436) 6.489 1.831 ( 0.346 3.143 3.211) 4.506 1.884 ( 0.757 2.121 0.482) 2.304 1.926 ( 1.473 2.150 2.030) 3.304 1.963 ( 3.687 -0.265 0.441) 3.723 1.988 ( 2.725 1.290 -1.240) 3.260 2.020 ( 2.087 2.242 0.308) 3.079 2.131 ( -2.664 0.718 -1.575) 3.177 2.137 ( -1.143 -2.001 3.904) 4.533 2.234 ( 1.566 2.349 -0.014) 2.823 2.292 ( -1.856 3.357 0.728) 3.905 2.339 ( -0.831 -0.284 -1.037) 1.359 2.393 ( 0.925 -4.494 1.815) 4.934 2.457 ( 0.790 -3.982 -2.442) 4.737 2.526 ( -0.284 -4.748 -0.127) 4.758 2.546 ( -1.891 -5.074 -1.017) 5.509 2.593 ( 1.712 1.385 -0.541) 2.267 2.611 ( 0.685 2.847 -1.722) 3.397 2.705 ( 2.333 -1.817 -0.377) 2.981 2.773 ( 0.280 1.548 -0.654) 1.703 2.822 ( 0.004 -3.718 -3.900) 5.388 2.844 ( -1.433 -1.690 -3.306) 3.980 2.880 ( 1.204 -2.496 -3.588) 4.533 2.960 ( 0.086 -3.614 -5.183) 6.319 3.020 ( -1.656 4.532 -0.304) 4.835 3.066 ( -1.179 1.795 -2.375) 3.202 3.169 ( -0.807 2.619 1.817) 3.288 3.215 ( -0.161 -0.891 1.418) 1.683 3.250 ( -1.720 -1.519 2.017) 3.055 3.267 ( -1.960 -4.834 -0.962) 5.305 3.367 ( -0.267 -2.934 -1.692) 3.398 3.393 ( -0.262 -6.147 -0.144) 6.155 3.405 ( -0.264 0.003 -0.861) 0.901 3.437 ( 0.209 -1.562 -1.432) 2.129 3.591 ( -1.770 -1.987 1.016) 2.848 3.628 ( -1.952 -1.927 -0.125) 2.746 3.874 ( 2.217 5.143 0.079) 5.600 3.981 ( -0.742 3.186 -3.782) 5.000 4.084 ( -0.451 1.983 -3.138) 3.739 4.136 ( -1.429 1.603 -4.365) 4.865 4.304 ( 2.636 5.395 0.442) 6.021 4.330 ( 0.440 2.920 -0.557) 3.005 4.467 ( 3.838 -1.611 0.855) 4.249 4.517 ( 2.278 -3.053 -1.613) 4.137 4.903 ( -0.180 -0.377 0.750) 0.858 4.916 ( -0.283 0.098 -0.018) 0.300 4.949 ( 0.919 -0.072 0.941) 1.317 4.998 ( -1.348 -1.118 -0.909) 1.973 5.225 ( 2.000 4.893 0.724) 5.335 5.269 ( 0.125 4.285 -0.859) 4.372 5.504 ( 0.260 -5.871 0.473) 5.896 5.526 ( 0.062 -5.945 -0.254) 5.951 5.723 ( 0.061 -0.697 0.646) 0.953 5.731 ( 0.369 -0.801 0.039) 0.883 5.824 ( -2.599 -3.707 1.393) 4.737 5.855 ( -2.009 -3.775 0.489) 4.304 6.011 ( 1.758 2.016 0.628) 2.747 6.035 ( 2.218 2.071 -0.183) 3.041 6.049 ( -0.016 4.187 -1.133) 4.338 6.125 ( 0.206 0.907 -0.875) 1.277 6.155 ( -0.760 -1.018 0.037) 1.271 6.210 ( -2.489 -2.606 -2.954) 4.660 6.247 ( -2.893 -1.712 0.824) 3.461 6.257 ( -1.325 -1.684 0.100) 2.145 6.370 ( 3.693 0.900 1.780) 4.197 6.445 ( 1.720 0.321 -1.683) 2.428 6.628 ( 2.277 -4.908 4.317) 6.922 6.735 ( -1.651 -6.797 1.312) 7.117 7.035 ( 0.291 11.581 -0.956) 11.624 7.072 ( -1.226 10.095 -3.124) 10.638 7.317 ( 0.131 -1.619 0.272) 1.647 7.329 ( -0.343 -2.634 -0.200) 2.664 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -7.046 -0.950 5.835) 9.198 0.708 ( 7.046 -0.950 5.835) 9.198 0.816 ( -0.835 -2.684 0.139) 2.814 0.816 ( 0.835 -2.684 0.139) 2.814 0.945 ( -3.297 4.473 3.078) 6.352 0.945 ( 3.297 4.473 3.078) 6.352 1.033 ( -1.861 -1.727 1.022) 2.737 1.033 ( 1.861 -1.727 1.022) 2.737 1.118 ( -1.714 0.041 -2.572) 3.091 1.118 ( 1.714 0.041 -2.572) 3.091 1.156 ( -1.603 -0.598 -3.193) 3.622 1.156 ( 1.603 -0.598 -3.193) 3.622 1.261 ( -3.539 3.412 -1.579) 5.163 1.261 ( 3.539 3.412 -1.579) 5.163 1.343 ( -0.399 -0.235 -0.812) 0.935 1.343 ( 0.399 -0.235 -0.812) 0.935 1.386 ( -0.359 1.769 -2.164) 2.818 1.386 ( 0.359 1.769 -2.164) 2.818 1.515 ( -0.122 -0.826 0.078) 0.839 1.515 ( 0.122 -0.826 0.078) 0.839 1.626 ( -1.120 3.321 1.331) 3.749 1.626 ( 1.120 3.321 1.331) 3.749 1.692 ( -2.227 2.550 -2.661) 4.306 1.692 ( 2.227 2.550 -2.661) 4.306 1.825 ( -1.204 5.107 4.168) 6.701 1.825 ( 1.204 5.107 4.168) 6.701 1.910 ( -1.817 2.016 1.555) 3.128 1.910 ( 1.817 2.016 1.555) 3.128 2.030 ( -2.011 -2.808 1.348) 3.708 2.030 ( 2.011 -2.808 1.348) 3.708 2.064 ( -3.454 5.809 -0.187) 6.761 2.064 ( 3.454 5.809 -0.187) 6.761 2.177 ( -5.341 0.168 0.585) 5.375 2.177 ( 5.341 0.168 0.585) 5.375 2.299 ( -2.349 2.504 0.086) 3.434 2.299 ( 2.349 2.504 0.086) 3.434 2.445 ( -3.248 -3.582 0.241) 4.841 2.445 ( 3.248 -3.582 0.241) 4.841 2.521 ( -1.835 -6.049 -1.947) 6.614 2.521 ( 1.835 -6.049 -1.947) 6.614 2.620 ( -0.439 1.903 -1.019) 2.203 2.620 ( 0.439 1.903 -1.019) 2.203 2.748 ( -2.648 -0.007 -2.474) 3.624 2.748 ( 2.648 -0.007 -2.474) 3.624 2.824 ( -1.052 -0.615 -1.869) 2.231 2.824 ( 1.052 -0.615 -1.869) 2.231 2.927 ( -2.729 -3.519 -3.224) 5.498 2.927 ( 2.729 -3.519 -3.224) 5.498 3.033 ( -1.857 2.312 -2.484) 3.868 3.033 ( 1.857 2.312 -2.484) 3.868 3.178 ( -1.986 0.265 0.907) 2.200 3.178 ( 1.986 0.265 0.907) 2.200 3.241 ( -0.423 -4.425 0.871) 4.530 3.241 ( 0.423 -4.425 0.871) 4.530 3.381 ( -1.197 -4.177 -0.466) 4.370 3.381 ( 1.197 -4.177 -0.466) 4.370 3.418 ( -1.530 1.907 -0.234) 2.456 3.418 ( 1.530 1.907 -0.234) 2.456 3.586 ( -1.451 -4.189 -0.406) 4.452 3.586 ( 1.451 -4.189 -0.406) 4.452 3.935 ( -3.384 6.686 -0.673) 7.524 3.935 ( 3.384 6.686 -0.673) 7.524 4.102 ( -1.819 -0.449 -4.633) 4.998 4.102 ( 1.819 -0.449 -4.633) 4.998 4.337 ( -0.449 5.976 -0.465) 6.011 4.337 ( 0.449 5.976 -0.465) 6.011 4.528 ( -1.615 -3.722 0.783) 4.133 4.528 ( 1.615 -3.722 0.783) 4.133 4.907 ( -0.525 0.135 0.217) 0.584 4.907 ( 0.525 0.135 0.217) 0.584 4.972 ( -1.279 -0.881 -0.399) 1.603 4.972 ( 1.279 -0.881 -0.399) 1.603 5.260 ( -1.203 3.592 0.534) 3.825 5.260 ( 1.203 3.592 0.534) 3.825 5.517 ( -0.785 -5.927 0.013) 5.979 5.517 ( 0.785 -5.927 0.013) 5.979 5.730 ( -0.849 -0.776 0.588) 1.292 5.730 ( 0.849 -0.776 0.588) 1.292 5.811 ( -1.759 -4.299 -0.249) 4.651 5.811 ( 1.759 -4.299 -0.249) 4.651 6.040 ( -0.953 2.859 0.821) 3.123 6.040 ( 0.953 2.859 0.821) 3.123 6.095 ( -3.678 1.186 -2.071) 4.384 6.095 ( 3.678 1.186 -2.071) 4.384 6.153 ( -1.409 -0.840 -0.218) 1.655 6.153 ( 1.409 -0.840 -0.218) 1.655 6.240 ( -0.489 -1.726 -0.403) 1.838 6.240 ( 0.489 -1.726 -0.403) 1.838 6.435 ( -2.336 3.356 1.083) 4.230 6.435 ( 2.336 3.356 1.083) 4.230 6.686 ( -3.055 -8.094 2.009) 8.881 6.686 ( 3.055 -8.094 2.009) 8.881 7.048 ( -1.003 10.962 -1.869) 11.165 7.048 ( 1.003 10.962 -1.869) 11.165 7.322 ( -0.341 -2.212 0.046) 2.238 7.322 ( 0.341 -2.212 0.046) 2.238 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 -6.222 1.496) 6.399 0.858 ( 0.000 6.222 1.496) 6.399 0.910 ( 0.000 -1.036 1.199) 1.584 0.910 ( 0.000 1.036 1.199) 1.584 0.945 ( 0.000 -5.353 -0.338) 5.364 0.945 ( 0.000 5.353 -0.338) 5.364 1.098 ( 0.000 -0.887 -4.905) 4.984 1.098 ( 0.000 0.887 -4.905) 4.984 1.164 ( 0.000 -2.683 -0.807) 2.802 1.164 ( 0.000 2.683 -0.807) 2.802 1.215 ( 0.000 -2.922 -0.650) 2.993 1.215 ( 0.000 2.922 -0.650) 2.993 1.265 ( 0.000 -0.695 -0.040) 0.696 1.265 ( 0.000 0.695 -0.040) 0.696 1.416 ( 0.000 -0.974 -0.682) 1.189 1.416 ( 0.000 0.974 -0.682) 1.189 1.434 ( 0.000 -1.449 -0.579) 1.560 1.434 ( 0.000 1.449 -0.579) 1.560 1.447 ( 0.000 -3.882 -1.427) 4.136 1.447 ( 0.000 3.882 -1.427) 4.136 1.571 ( 0.000 -6.213 4.061) 7.423 1.571 ( 0.000 6.213 4.061) 7.423 1.733 ( 0.000 -6.568 -1.252) 6.686 1.733 ( 0.000 6.568 -1.252) 6.686 1.798 ( 0.000 -0.139 0.857) 0.868 1.798 ( 0.000 0.139 0.857) 0.868 1.886 ( 0.000 -2.856 -0.232) 2.865 1.886 ( 0.000 2.856 -0.232) 2.865 1.985 ( 0.000 -4.102 0.319) 4.114 1.985 ( 0.000 4.102 0.319) 4.114 2.054 ( 0.000 -9.802 5.149) 11.072 2.054 ( 0.000 9.802 5.149) 11.072 2.251 ( 0.000 -5.228 -1.958) 5.583 2.251 ( 0.000 5.228 -1.958) 5.583 2.331 ( 0.000 -11.213 -2.426) 11.472 2.331 ( 0.000 11.213 -2.426) 11.472 2.389 ( 0.000 -0.772 -1.731) 1.895 2.389 ( 0.000 0.772 -1.731) 1.895 2.441 ( 0.000 -2.816 0.608) 2.881 2.441 ( 0.000 2.816 0.608) 2.881 2.647 ( 0.000 -1.603 -0.148) 1.610 2.647 ( 0.000 1.603 -0.148) 1.610 2.708 ( 0.000 -7.167 -2.684) 7.653 2.708 ( 0.000 7.167 -2.684) 7.653 2.788 ( 0.000 -0.415 -1.799) 1.846 2.788 ( 0.000 0.415 -1.799) 1.846 2.898 ( 0.000 -2.115 -5.288) 5.695 2.898 ( 0.000 2.115 -5.288) 5.695 3.143 ( 0.000 -5.405 0.305) 5.413 3.143 ( 0.000 5.405 0.305) 5.413 3.173 ( 0.000 -3.306 -1.486) 3.624 3.173 ( 0.000 3.306 -1.486) 3.624 3.268 ( 0.000 -3.165 2.331) 3.930 3.268 ( 0.000 3.165 2.331) 3.930 3.338 ( 0.000 -1.224 -0.175) 1.236 3.338 ( 0.000 1.224 -0.175) 1.236 3.372 ( 0.000 -1.404 -1.097) 1.782 3.372 ( 0.000 1.404 -1.097) 1.782 3.623 ( 0.000 -0.964 1.537) 1.814 3.623 ( 0.000 0.964 1.537) 1.814 3.940 ( 0.000 -3.745 -3.335) 5.015 3.940 ( 0.000 3.745 -3.335) 5.015 4.169 ( 0.000 -1.521 -2.653) 3.058 4.169 ( 0.000 1.521 -2.653) 3.058 4.309 ( 0.000 -1.673 0.121) 1.678 4.309 ( 0.000 1.673 0.121) 1.678 4.447 ( 0.000 -2.240 -2.054) 3.039 4.447 ( 0.000 2.240 -2.054) 3.039 4.904 ( 0.000 -0.604 0.907) 1.090 4.904 ( 0.000 0.604 0.907) 1.090 4.976 ( 0.000 -1.771 -0.519) 1.845 4.976 ( 0.000 1.771 -0.519) 1.845 5.355 ( 0.000 -7.947 1.019) 8.012 5.355 ( 0.000 7.947 1.019) 8.012 5.402 ( 0.000 -5.315 -0.742) 5.366 5.402 ( 0.000 5.315 -0.742) 5.366 5.726 ( 0.000 -0.467 0.573) 0.739 5.726 ( 0.000 0.467 0.573) 0.739 5.820 ( 0.000 -1.363 2.270) 2.648 5.820 ( 0.000 1.363 2.270) 2.648 6.025 ( 0.000 -0.846 -1.139) 1.419 6.025 ( 0.000 0.846 -1.139) 1.419 6.141 ( 0.000 -4.800 -3.316) 5.834 6.141 ( 0.000 4.800 -3.316) 5.834 6.174 ( 0.000 -0.617 -1.244) 1.389 6.174 ( 0.000 0.617 -1.244) 1.389 6.246 ( 0.000 -2.596 0.610) 2.667 6.246 ( 0.000 2.596 0.610) 2.667 6.329 ( 0.000 -1.250 2.832) 3.096 6.329 ( 0.000 1.250 2.832) 3.096 6.643 ( 0.000 -4.287 1.604) 4.577 6.643 ( 0.000 4.287 1.604) 4.577 7.231 ( 0.000 -7.726 -0.097) 7.727 7.231 ( 0.000 7.726 -0.097) 7.727 7.247 ( 0.000 -5.810 -1.361) 5.968 7.247 ( 0.000 5.810 -1.361) 5.968 ======================= Grid point 87 (35/48) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -5.307 -7.837 1.810) 9.637 0.762 ( -5.307 7.837 1.810) 9.637 0.853 ( -6.177 -1.373 0.822) 6.381 0.853 ( -6.177 1.373 0.822) 6.381 0.997 ( 2.192 -5.243 0.633) 5.718 0.997 ( 2.192 5.243 0.633) 5.718 1.034 ( -2.566 -0.085 0.145) 2.571 1.034 ( -2.566 0.085 0.145) 2.571 1.133 ( -2.320 -1.442 -1.229) 2.996 1.133 ( -2.320 1.442 -1.229) 2.996 1.185 ( -2.427 -2.761 -2.717) 4.571 1.185 ( -2.427 2.761 -2.717) 4.571 1.293 ( 1.346 -3.358 -1.199) 3.811 1.293 ( 1.346 3.358 -1.199) 3.811 1.376 ( -3.774 -0.127 -2.028) 4.286 1.376 ( -3.774 0.127 -2.028) 4.286 1.433 ( 1.197 -3.204 -1.201) 3.625 1.433 ( 1.197 3.204 -1.201) 3.625 1.452 ( 0.354 -4.193 -1.524) 4.476 1.452 ( 0.354 4.193 -1.524) 4.476 1.632 ( 3.574 -3.793 2.459) 5.763 1.632 ( 3.574 3.793 2.459) 5.763 1.687 ( -1.318 -3.017 0.821) 3.393 1.687 ( -1.318 3.017 0.821) 3.393 1.876 ( 4.211 -4.965 -0.939) 6.577 1.876 ( 4.211 4.965 -0.939) 6.577 1.915 ( 2.057 -0.690 1.386) 2.574 1.915 ( 2.057 0.690 1.386) 2.574 1.993 ( 0.739 -5.182 1.133) 5.355 1.993 ( 0.739 5.182 1.133) 5.355 2.044 ( -0.717 -9.282 3.162) 9.832 2.044 ( -0.717 9.282 3.162) 9.832 2.295 ( 3.168 -6.078 -0.907) 6.914 2.295 ( 3.168 6.078 -0.907) 6.914 2.327 ( 0.189 -6.655 -2.241) 7.025 2.327 ( 0.189 6.655 -2.241) 7.025 2.373 ( -1.229 -1.366 -0.784) 1.998 2.373 ( -1.229 1.366 -0.784) 1.998 2.431 ( -1.130 -1.445 -0.211) 1.847 2.431 ( -1.130 1.445 -0.211) 1.847 2.655 ( 1.078 -3.437 -0.813) 3.693 2.655 ( 1.078 3.437 -0.813) 3.693 2.713 ( 0.002 -6.928 -3.960) 7.980 2.713 ( 0.002 6.928 -3.960) 7.980 2.813 ( 2.145 -0.424 -1.655) 2.742 2.813 ( 2.145 0.424 -1.655) 2.742 2.893 ( -0.758 -2.335 -4.825) 5.413 2.893 ( -0.758 2.335 -4.825) 5.413 3.121 ( -1.712 -3.326 0.195) 3.746 3.121 ( -1.712 3.326 0.195) 3.746 3.155 ( -1.680 -1.811 -0.465) 2.513 3.155 ( -1.680 1.811 -0.465) 2.513 3.247 ( -0.983 -3.808 2.070) 4.444 3.247 ( -0.983 3.808 2.070) 4.444 3.299 ( -2.180 -2.277 0.062) 3.153 3.299 ( -2.180 2.277 0.062) 3.153 3.422 ( 3.265 -1.157 -0.793) 3.554 3.422 ( 3.265 1.157 -0.793) 3.554 3.582 ( -3.674 -1.523 1.300) 4.184 3.582 ( -3.674 1.523 1.300) 4.184 3.974 ( 3.202 -3.738 -3.100) 5.817 3.974 ( 3.202 3.738 -3.100) 5.817 4.130 ( -3.271 -2.033 -2.700) 4.704 4.130 ( -3.271 2.033 -2.700) 4.704 4.365 ( 4.379 -0.454 0.331) 4.415 4.365 ( 4.379 0.454 0.331) 4.415 4.459 ( 0.568 -1.879 -1.319) 2.365 4.459 ( 0.568 1.879 -1.319) 2.365 4.909 ( 0.667 -1.168 0.475) 1.427 4.909 ( 0.667 1.168 0.475) 1.427 4.964 ( -1.191 -1.901 -0.633) 2.331 4.964 ( -1.191 1.901 -0.633) 2.331 5.364 ( 0.811 -7.404 0.599) 7.472 5.364 ( 0.811 7.404 0.599) 7.472 5.399 ( -0.385 -6.325 -0.645) 6.369 5.399 ( -0.385 6.325 -0.645) 6.369 5.723 ( 0.096 -0.288 0.530) 0.611 5.723 ( 0.096 0.288 0.530) 0.611 5.791 ( -2.454 -1.252 1.164) 2.991 5.791 ( -2.454 1.252 1.164) 2.991 6.047 ( 1.909 -1.127 -0.350) 2.244 6.047 ( 1.909 1.127 -0.350) 2.244 6.131 ( -1.355 -4.004 -3.094) 5.238 6.131 ( -1.355 4.004 -3.094) 5.238 6.168 ( -0.081 -1.765 -0.458) 1.825 6.168 ( -0.081 1.765 -0.458) 1.825 6.206 ( -1.852 -1.550 1.249) 2.719 6.206 ( -1.852 1.550 1.249) 2.719 6.416 ( 6.095 -3.320 1.569) 7.115 6.416 ( 6.095 3.320 1.569) 7.115 6.615 ( -2.756 -4.204 1.532) 5.255 6.615 ( -2.756 4.204 1.532) 5.255 7.230 ( -0.047 -7.447 -0.240) 7.451 7.230 ( -0.047 7.447 -0.240) 7.451 7.241 ( -0.495 -6.142 -1.139) 6.266 7.241 ( -0.495 6.142 -1.139) 6.266 ======================= Grid point 89 (36/48) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -3.282 -3.777 2.156) 5.448 0.733 ( 3.282 -3.777 2.156) 5.448 0.733 ( -3.282 3.777 2.156) 5.448 0.733 ( 3.282 3.777 2.156) 5.448 1.014 ( -0.600 -2.143 2.246) 3.162 1.014 ( 0.441 -2.134 2.246) 3.129 1.014 ( -0.441 2.134 2.246) 3.129 1.014 ( 0.600 2.143 2.246) 3.162 1.132 ( -2.122 -1.541 -3.751) 4.577 1.132 ( 0.276 -1.126 -3.751) 3.926 1.132 ( -0.276 1.126 -3.751) 3.926 1.132 ( 2.122 1.541 -3.751) 4.577 1.319 ( -1.675 -2.164 -2.355) 3.610 1.319 ( 1.277 -2.095 -2.355) 3.401 1.319 ( -1.277 2.095 -2.355) 3.401 1.319 ( 1.675 2.164 -2.355) 3.610 1.452 ( -0.452 -4.552 -1.196) 4.728 1.452 ( 0.449 -4.552 -1.196) 4.728 1.452 ( -0.449 4.552 -1.196) 4.728 1.452 ( 0.452 4.552 -1.196) 4.728 1.674 ( -0.580 -2.398 1.420) 2.847 1.674 ( 0.393 -2.389 1.420) 2.807 1.674 ( -0.393 2.389 1.420) 2.807 1.674 ( 0.580 2.398 1.420) 2.847 1.930 ( -1.007 -2.322 0.170) 2.537 1.930 ( 0.967 -2.318 0.170) 2.517 1.930 ( -0.967 2.318 0.170) 2.517 1.930 ( 1.007 2.322 0.170) 2.537 2.021 ( -1.759 -6.197 2.024) 6.752 2.021 ( 1.758 -6.197 2.024) 6.752 2.021 ( -1.758 6.197 2.024) 6.752 2.021 ( 1.759 6.197 2.024) 6.752 2.328 ( -0.786 -7.182 -0.900) 7.280 2.328 ( 0.638 -7.178 -0.900) 7.262 2.328 ( -0.638 7.178 -0.900) 7.262 2.328 ( 0.786 7.182 -0.900) 7.280 2.390 ( -2.634 -2.701 -0.663) 3.831 2.390 ( 1.476 -2.471 -0.663) 2.954 2.390 ( -1.476 2.471 -0.663) 2.954 2.390 ( 2.634 2.701 -0.663) 3.831 2.691 ( -2.067 -4.380 -3.095) 5.748 2.691 ( 2.067 -4.380 -3.095) 5.748 2.691 ( -2.067 4.380 -3.095) 5.748 2.691 ( 2.067 4.380 -3.095) 5.748 2.861 ( -1.404 -3.568 -3.073) 4.914 2.861 ( 0.135 -3.499 -3.073) 4.659 2.861 ( -0.135 3.499 -3.073) 4.659 2.861 ( 1.404 3.568 -3.073) 4.914 3.115 ( -0.855 -5.385 0.594) 5.485 3.115 ( 0.526 -5.375 0.594) 5.433 3.115 ( -0.526 5.375 0.594) 5.433 3.115 ( 0.855 5.385 0.594) 5.485 3.258 ( -1.239 -5.587 0.575) 5.751 3.258 ( 0.902 -5.570 0.575) 5.672 3.258 ( -0.902 5.570 0.575) 5.672 3.258 ( 1.239 5.587 0.575) 5.751 3.498 ( -2.862 -4.399 0.358) 5.260 3.498 ( -0.413 -4.165 0.358) 4.201 3.498 ( 0.413 4.165 0.358) 4.201 3.498 ( 2.862 4.399 0.358) 5.260 4.052 ( -3.535 -4.586 -2.813) 6.438 4.052 ( 1.221 -4.276 -2.813) 5.261 4.052 ( -1.221 4.276 -2.813) 5.262 4.052 ( 3.535 4.586 -2.813) 6.438 4.442 ( -1.338 -4.905 0.054) 5.084 4.442 ( 0.125 -4.859 0.054) 4.861 4.442 ( -0.125 4.859 0.054) 4.861 4.442 ( 1.338 4.905 0.054) 5.084 4.933 ( -1.469 -2.251 -0.416) 2.720 4.933 ( 1.056 -2.193 -0.416) 2.469 4.933 ( -1.056 2.193 -0.416) 2.469 4.933 ( 1.469 2.251 -0.416) 2.720 5.384 ( -0.943 -7.715 -0.159) 7.774 5.384 ( 0.912 -7.714 -0.159) 7.769 5.384 ( -0.912 7.714 -0.159) 7.769 5.384 ( 0.943 7.715 -0.159) 7.774 5.743 ( -1.330 -2.148 0.431) 2.563 5.743 ( -0.017 -2.043 0.431) 2.088 5.743 ( 0.017 2.043 0.431) 2.088 5.743 ( 1.330 2.148 0.431) 2.563 6.091 ( -2.314 -1.968 -0.725) 3.123 6.091 ( 2.268 -1.954 -0.725) 3.080 6.091 ( -2.268 1.954 -0.725) 3.080 6.091 ( 2.314 1.968 -0.725) 3.123 6.179 ( -0.736 -3.537 -0.059) 3.613 6.179 ( 0.591 -3.530 -0.059) 3.580 6.179 ( -0.591 3.530 -0.059) 3.580 6.179 ( 0.736 3.537 -0.059) 3.613 6.534 ( -3.981 -6.797 1.383) 7.997 6.534 ( 1.201 -6.527 1.383) 6.779 6.534 ( -1.201 6.527 1.383) 6.779 6.534 ( 3.981 6.797 1.383) 7.997 7.233 ( -0.279 -7.404 -0.651) 7.438 7.233 ( 0.277 -7.404 -0.651) 7.437 7.233 ( -0.277 7.404 -0.651) 7.437 7.233 ( 0.279 7.404 -0.651) 7.438 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.000 0.000 -8.155) 8.155 0.659 ( 0.000 0.000 8.155) 8.155 0.764 ( 0.000 0.000 -3.398) 3.398 0.764 ( 0.000 0.000 3.398) 3.398 0.829 ( 0.000 0.000 -0.973) 0.973 0.829 ( 0.000 0.000 0.973) 0.973 1.112 ( 0.000 0.000 -7.229) 7.229 1.112 ( 0.000 0.000 7.229) 7.229 1.116 ( 0.000 0.000 -0.574) 0.574 1.116 ( 0.000 0.000 0.574) 0.574 1.210 ( 0.000 0.000 -0.833) 0.833 1.210 ( 0.000 0.000 0.833) 0.833 1.316 ( 0.000 0.000 -2.625) 2.625 1.316 ( 0.000 0.000 2.625) 2.625 1.325 ( 0.000 0.000 -0.830) 0.830 1.325 ( 0.000 0.000 0.830) 0.830 1.415 ( 0.000 0.000 -0.240) 0.240 1.415 ( 0.000 0.000 0.240) 0.240 1.441 ( 0.000 0.000 -3.963) 3.963 1.441 ( 0.000 0.000 3.963) 3.963 1.448 ( 0.000 0.000 -2.690) 2.690 1.448 ( 0.000 0.000 2.690) 2.690 1.449 ( 0.000 0.000 -0.220) 0.220 1.449 ( 0.000 0.000 0.220) 0.220 1.750 ( 0.000 0.000 -4.608) 4.608 1.750 ( 0.000 0.000 4.608) 4.608 1.872 ( 0.000 0.000 -1.135) 1.135 1.872 ( 0.000 0.000 1.135) 1.135 2.074 ( 0.000 0.000 -5.876) 5.876 2.074 ( 0.000 0.000 5.876) 5.876 2.137 ( 0.000 0.000 -3.712) 3.712 2.137 ( 0.000 0.000 3.712) 3.712 2.221 ( 0.000 0.000 -0.732) 0.732 2.221 ( 0.000 0.000 0.732) 0.732 2.334 ( 0.000 0.000 -2.102) 2.102 2.334 ( 0.000 0.000 2.102) 2.102 2.444 ( 0.000 0.000 -4.079) 4.079 2.444 ( 0.000 0.000 4.079) 4.079 2.608 ( 0.000 0.000 -10.612) 10.612 2.608 ( 0.000 0.000 10.612) 10.612 2.681 ( 0.000 0.000 -3.526) 3.526 2.681 ( 0.000 0.000 3.526) 3.526 2.840 ( 0.000 0.000 -8.543) 8.543 2.840 ( 0.000 0.000 8.543) 8.543 2.860 ( 0.000 0.000 -5.627) 5.627 2.860 ( 0.000 0.000 5.627) 5.627 2.898 ( 0.000 0.000 -5.545) 5.545 2.898 ( 0.000 0.000 5.545) 5.545 2.982 ( 0.000 0.000 -4.378) 4.378 2.982 ( 0.000 0.000 4.378) 4.378 3.225 ( 0.000 0.000 -0.604) 0.604 3.225 ( 0.000 0.000 0.604) 0.604 3.338 ( 0.000 0.000 -2.815) 2.815 3.338 ( 0.000 0.000 2.815) 2.815 3.413 ( 0.000 0.000 -1.973) 1.973 3.413 ( 0.000 0.000 1.973) 1.973 3.483 ( 0.000 0.000 -2.615) 2.615 3.483 ( 0.000 0.000 2.615) 2.615 3.554 ( 0.000 0.000 -1.262) 1.262 3.554 ( 0.000 0.000 1.262) 1.262 3.890 ( 0.000 0.000 -0.017) 0.017 3.890 ( 0.000 0.000 0.017) 0.017 3.945 ( 0.000 0.000 -4.607) 4.607 3.945 ( 0.000 0.000 4.607) 4.607 4.209 ( 0.000 0.000 -6.015) 6.015 4.209 ( 0.000 0.000 6.015) 6.015 4.477 ( 0.000 0.000 -3.092) 3.092 4.477 ( 0.000 0.000 3.092) 3.092 4.937 ( 0.000 0.000 -2.971) 2.971 4.937 ( 0.000 0.000 2.971) 2.971 4.964 ( 0.000 0.000 -1.841) 1.841 4.964 ( 0.000 0.000 1.841) 1.841 5.235 ( 0.000 0.000 -3.880) 3.880 5.235 ( 0.000 0.000 3.880) 3.880 5.647 ( 0.000 0.000 -0.710) 0.710 5.647 ( 0.000 0.000 0.710) 0.710 5.854 ( 0.000 0.000 -0.929) 0.929 5.854 ( 0.000 0.000 0.929) 0.929 5.866 ( 0.000 0.000 -0.010) 0.010 5.866 ( 0.000 0.000 0.010) 0.010 5.897 ( 0.000 0.000 -0.266) 0.266 5.897 ( 0.000 0.000 0.266) 0.266 6.162 ( 0.000 0.000 -2.321) 2.321 6.162 ( 0.000 0.000 2.321) 2.321 6.208 ( 0.000 0.000 -2.210) 2.210 6.208 ( 0.000 0.000 2.210) 2.210 6.266 ( 0.000 0.000 -0.661) 0.661 6.266 ( 0.000 0.000 0.661) 0.661 6.331 ( 0.000 0.000 -9.546) 9.546 6.331 ( 0.000 0.000 9.546) 9.546 6.761 ( 0.000 0.000 -1.454) 1.454 6.761 ( 0.000 0.000 1.454) 1.454 6.846 ( 0.000 0.000 -7.070) 7.070 6.846 ( 0.000 0.000 7.070) 7.070 7.339 ( 0.000 0.000 -1.544) 1.544 7.339 ( 0.000 0.000 1.544) 1.544 ======================= Grid point 107 (38/48) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 8.240 0.000 -7.556) 11.180 0.751 ( 8.240 0.000 7.556) 11.180 0.768 ( 0.347 0.000 -2.362) 2.387 0.768 ( 0.347 0.000 2.362) 2.387 0.827 ( -0.147 0.000 -0.745) 0.759 0.827 ( -0.147 0.000 0.745) 0.759 1.086 ( -3.668 0.000 -6.092) 7.111 1.086 ( -3.668 0.000 6.092) 7.111 1.118 ( 0.183 0.000 -0.517) 0.548 1.118 ( 0.183 0.000 0.517) 0.548 1.197 ( -1.059 0.000 -0.599) 1.217 1.197 ( -1.059 0.000 0.599) 1.217 1.279 ( -1.642 0.000 -3.144) 3.548 1.279 ( -1.642 0.000 3.144) 3.548 1.331 ( 0.546 0.000 -0.839) 1.000 1.331 ( 0.546 0.000 0.839) 1.000 1.390 ( -1.346 0.000 -1.427) 1.962 1.390 ( -1.346 0.000 1.427) 1.962 1.419 ( -2.200 0.000 -1.572) 2.704 1.419 ( -2.200 0.000 1.572) 2.704 1.467 ( 1.723 0.000 -5.247) 5.522 1.467 ( 1.723 0.000 5.247) 5.522 1.481 ( 1.908 0.000 -1.521) 2.440 1.481 ( 1.908 0.000 1.521) 2.440 1.794 ( 3.168 0.000 -4.285) 5.329 1.794 ( 3.168 0.000 4.285) 5.329 1.877 ( -0.562 0.000 -3.569) 3.613 1.877 ( -0.562 0.000 3.569) 3.613 2.034 ( -2.419 0.000 -4.214) 4.859 2.034 ( -2.419 0.000 4.214) 4.859 2.161 ( 2.189 0.000 -3.477) 4.109 2.161 ( 2.189 0.000 3.477) 4.109 2.214 ( -1.067 0.000 -0.330) 1.117 2.214 ( -1.067 0.000 0.330) 1.117 2.305 ( -2.603 0.000 -2.464) 3.585 2.305 ( -2.603 0.000 2.464) 3.585 2.438 ( -0.008 0.000 -3.729) 3.729 2.438 ( -0.008 0.000 3.729) 3.729 2.640 ( 2.712 0.000 -8.524) 8.944 2.640 ( 2.712 0.000 8.524) 8.944 2.705 ( 1.670 0.000 -2.911) 3.356 2.705 ( 1.670 0.000 2.911) 3.356 2.785 ( -4.280 0.000 -0.432) 4.302 2.785 ( -4.280 0.000 0.432) 4.302 2.874 ( 2.817 0.000 -7.483) 7.996 2.874 ( 2.817 0.000 7.483) 7.996 2.932 ( 1.219 0.000 -1.271) 1.761 2.932 ( 1.219 0.000 1.271) 1.761 2.965 ( -0.984 0.000 -4.935) 5.032 2.965 ( -0.984 0.000 4.935) 5.032 3.154 ( -6.149 0.000 -3.831) 7.244 3.154 ( -6.149 0.000 3.831) 7.244 3.353 ( 0.672 0.000 -4.021) 4.076 3.353 ( 0.672 0.000 4.021) 4.076 3.386 ( -1.628 0.000 -2.729) 3.177 3.386 ( -1.628 0.000 2.729) 3.177 3.486 ( 0.185 0.000 -2.878) 2.884 3.486 ( 0.185 0.000 2.878) 2.884 3.531 ( -1.555 0.000 -1.079) 1.893 3.531 ( -1.555 0.000 1.079) 1.893 3.899 ( 0.674 0.000 -2.441) 2.532 3.899 ( 0.674 0.000 2.441) 2.532 3.954 ( 0.714 0.000 -3.316) 3.392 3.954 ( 0.714 0.000 3.316) 3.392 4.186 ( -1.278 0.000 -3.595) 3.815 4.186 ( -1.278 0.000 3.595) 3.815 4.560 ( 5.640 0.000 -1.874) 5.943 4.560 ( 5.640 0.000 1.874) 5.943 4.939 ( -1.754 0.000 -1.339) 2.206 4.939 ( -1.754 0.000 1.339) 2.206 4.944 ( 0.526 0.000 -2.073) 2.139 4.944 ( 0.526 0.000 2.073) 2.139 5.311 ( 6.123 0.000 -3.293) 6.952 5.311 ( 6.123 0.000 3.293) 6.952 5.647 ( -0.261 0.000 -1.609) 1.630 5.647 ( -0.261 0.000 1.609) 1.630 5.869 ( 0.243 0.000 -0.062) 0.250 5.869 ( 0.243 0.000 0.062) 0.250 5.870 ( 2.171 0.000 -1.733) 2.778 5.870 ( 2.171 0.000 1.733) 2.778 5.896 ( -0.072 0.000 -0.234) 0.244 5.896 ( -0.072 0.000 0.234) 0.244 6.133 ( -4.399 0.000 -4.284) 6.140 6.133 ( -4.399 0.000 4.284) 6.140 6.203 ( -0.371 0.000 -1.585) 1.628 6.203 ( -0.371 0.000 1.585) 1.628 6.215 ( -4.299 0.000 -2.872) 5.170 6.215 ( -4.299 0.000 2.872) 5.170 6.308 ( 0.061 0.000 -2.652) 2.652 6.308 ( 0.061 0.000 2.652) 2.652 6.771 ( 0.610 0.000 -0.482) 0.777 6.771 ( 0.610 0.000 0.482) 0.777 6.871 ( 1.787 0.000 -4.772) 5.095 6.871 ( 1.787 0.000 4.772) 5.095 7.342 ( 0.182 0.000 -1.131) 1.145 7.342 ( 0.182 0.000 1.131) 1.145 ======================= Grid point 109 (39/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.825 ( -0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.908 ( -0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.980 ( -0.000 0.000 -0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.121 ( -0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.270 ( -0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.340 ( -0.000 0.000 -0.000) 0.000 1.340 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.388 ( -0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 -0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.816 ( -0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.201 ( -0.000 0.000 -0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 -0.000) 0.000 2.260 ( -0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.678 ( -0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 -0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.901 ( -0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.943 ( -0.000 0.000 -0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.991 ( -0.000 0.000 -0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.044 ( -0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.390 ( -0.000 0.000 -0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( -0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 -0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.895 ( -0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 -0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.183 ( -0.000 0.000 0.000) 0.000 6.183 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 115 (40/48) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 4.926 -6.383) 8.063 0.709 ( 0.000 4.926 6.383) 8.063 0.820 ( 0.000 4.718 -3.901) 6.122 0.820 ( 0.000 4.718 3.901) 6.122 0.868 ( 0.000 3.647 -1.426) 3.916 0.868 ( 0.000 3.647 1.426) 3.916 1.105 ( 0.000 -1.538 -6.195) 6.383 1.105 ( 0.000 -1.538 6.195) 6.383 1.144 ( 0.000 -0.239 -4.047) 4.055 1.144 ( 0.000 -0.239 4.047) 4.055 1.201 ( 0.000 -0.602 -0.092) 0.609 1.201 ( 0.000 -0.602 0.092) 0.609 1.330 ( 0.000 4.397 -0.961) 4.500 1.330 ( 0.000 4.397 0.961) 4.500 1.363 ( 0.000 2.050 -0.122) 2.053 1.363 ( 0.000 2.050 0.122) 2.053 1.398 ( 0.000 -1.974 -0.173) 1.982 1.398 ( 0.000 -1.974 0.173) 1.982 1.430 ( 0.000 0.643 -1.178) 1.342 1.430 ( 0.000 0.643 1.178) 1.342 1.498 ( 0.000 7.521 -0.172) 7.523 1.498 ( 0.000 7.521 0.172) 7.523 1.538 ( 0.000 2.909 -0.716) 2.996 1.538 ( 0.000 2.909 0.716) 2.996 1.754 ( 0.000 3.425 -5.492) 6.473 1.754 ( 0.000 3.425 5.492) 6.473 1.860 ( 0.000 -0.998 -0.756) 1.252 1.860 ( 0.000 -0.998 0.756) 1.252 1.998 ( 0.000 -5.670 -3.387) 6.604 1.998 ( 0.000 -5.670 3.387) 6.604 2.111 ( 0.000 -2.607 -3.970) 4.750 2.111 ( 0.000 -2.607 3.970) 4.750 2.257 ( 0.000 1.270 -4.187) 4.375 2.257 ( 0.000 1.270 4.187) 4.375 2.335 ( 0.000 0.682 -2.827) 2.908 2.335 ( 0.000 0.682 2.827) 2.908 2.416 ( 0.000 -2.877 -5.818) 6.490 2.416 ( 0.000 -2.877 5.818) 6.490 2.602 ( 0.000 -1.440 -5.206) 5.401 2.602 ( 0.000 -1.440 5.206) 5.401 2.658 ( 0.000 -2.692 -3.996) 4.819 2.658 ( 0.000 -2.692 3.996) 4.819 2.763 ( 0.000 -5.457 -8.117) 9.781 2.763 ( 0.000 -5.457 8.117) 9.781 2.843 ( 0.000 -0.336 -4.352) 4.365 2.843 ( 0.000 -0.336 4.352) 4.365 2.884 ( 0.000 -1.277 -4.080) 4.275 2.884 ( 0.000 -1.277 4.080) 4.275 3.023 ( 0.000 0.816 -4.551) 4.624 3.023 ( 0.000 0.816 4.551) 4.624 3.208 ( 0.000 0.653 -1.063) 1.247 3.208 ( 0.000 0.653 1.063) 1.247 3.310 ( 0.000 -2.129 -1.186) 2.437 3.310 ( 0.000 -2.129 1.186) 2.437 3.427 ( 0.000 -4.129 -0.251) 4.137 3.427 ( 0.000 -4.129 0.251) 4.137 3.437 ( 0.000 0.767 -0.442) 0.886 3.437 ( 0.000 0.767 0.442) 0.886 3.603 ( 0.000 3.346 -0.375) 3.367 3.603 ( 0.000 3.346 0.375) 3.367 3.902 ( 0.000 -1.437 -2.610) 2.980 3.902 ( 0.000 -1.437 2.610) 2.980 3.980 ( 0.000 5.542 -2.656) 6.145 3.980 ( 0.000 5.542 2.656) 6.145 4.247 ( 0.000 3.293 -4.629) 5.681 4.247 ( 0.000 3.293 4.629) 5.681 4.462 ( 0.000 -1.447 -2.773) 3.128 4.462 ( 0.000 -1.447 2.773) 3.128 4.929 ( 0.000 -0.630 -0.204) 0.663 4.929 ( 0.000 -0.630 0.204) 0.663 4.984 ( 0.000 1.412 -1.594) 2.130 4.984 ( 0.000 1.412 1.594) 2.130 5.191 ( 0.000 -2.582 -3.108) 4.040 5.191 ( 0.000 -2.582 3.108) 4.040 5.608 ( 0.000 -3.936 -0.762) 4.009 5.608 ( 0.000 -3.936 0.762) 4.009 5.759 ( 0.000 -3.010 -0.496) 3.050 5.759 ( 0.000 -3.010 0.496) 3.050 5.906 ( 0.000 0.636 -0.383) 0.743 5.906 ( 0.000 0.636 0.383) 0.743 5.947 ( 0.000 2.982 -0.666) 3.056 5.947 ( 0.000 2.982 0.666) 3.056 6.144 ( 0.000 -4.328 -2.594) 5.046 6.144 ( 0.000 -4.328 2.594) 5.046 6.190 ( 0.000 0.024 -1.191) 1.192 6.190 ( 0.000 0.024 1.191) 1.192 6.297 ( 0.000 1.626 -0.398) 1.674 6.297 ( 0.000 1.626 0.398) 1.674 6.353 ( 0.000 1.463 -5.225) 5.425 6.353 ( 0.000 1.463 5.225) 5.425 6.813 ( 0.000 -3.551 -6.311) 7.241 6.813 ( 0.000 -3.551 6.311) 7.241 6.823 ( 0.000 7.530 -1.397) 7.659 6.823 ( 0.000 7.530 1.397) 7.659 7.341 ( 0.000 0.019 -1.089) 1.089 7.341 ( 0.000 0.019 1.089) 1.089 ======================= Grid point 117 (41/48) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 3.293 1.338 -5.554) 6.595 0.746 ( 3.293 1.338 5.554) 6.595 0.832 ( 0.132 4.017 -1.576) 4.317 0.832 ( 0.132 4.017 1.576) 4.317 0.883 ( 2.468 4.723 -3.332) 6.285 0.883 ( 2.468 4.723 3.332) 6.285 1.080 ( -4.144 0.172 -3.098) 5.177 1.080 ( -4.144 0.172 3.098) 5.177 1.126 ( 0.018 -2.540 -1.449) 2.925 1.126 ( 0.018 -2.540 1.449) 2.925 1.184 ( -1.601 -1.317 -0.738) 2.200 1.184 ( -1.601 -1.317 0.738) 2.200 1.286 ( -2.938 0.681 -3.325) 4.489 1.286 ( -2.938 0.681 3.325) 4.489 1.334 ( -1.012 0.451 -0.701) 1.312 1.334 ( -1.012 0.451 0.701) 1.312 1.372 ( -1.897 -1.189 -0.175) 2.246 1.372 ( -1.897 -1.189 0.175) 2.246 1.458 ( 1.036 5.496 -0.256) 5.598 1.458 ( 1.036 5.496 0.256) 5.598 1.515 ( 1.663 5.587 -1.888) 6.127 1.515 ( 1.663 5.587 1.888) 6.127 1.557 ( 0.904 4.362 -1.079) 4.583 1.557 ( 0.904 4.362 1.079) 4.583 1.792 ( 2.961 1.311 -4.092) 5.218 1.792 ( 2.961 1.311 4.092) 5.218 1.879 ( 1.007 1.232 -2.228) 2.738 1.879 ( 1.007 1.232 2.228) 2.738 1.994 ( -0.361 -3.667 -3.492) 5.076 1.994 ( -0.361 -3.667 3.492) 5.076 2.116 ( 0.759 -3.559 -2.138) 4.220 2.116 ( 0.759 -3.559 2.138) 4.220 2.226 ( -1.756 0.584 -2.651) 3.233 2.226 ( -1.756 0.584 2.651) 3.233 2.317 ( -2.755 0.294 -2.449) 3.697 2.317 ( -2.755 0.294 2.449) 3.697 2.436 ( 2.494 -0.096 -3.124) 3.998 2.436 ( 2.494 -0.096 3.124) 3.998 2.609 ( -0.215 -2.621 -3.693) 4.533 2.609 ( -0.215 -2.621 3.693) 4.533 2.660 ( 0.509 -5.308 -0.810) 5.393 2.660 ( 0.509 -5.308 0.810) 5.393 2.766 ( -0.886 -1.585 -2.455) 3.053 2.766 ( -0.886 -1.585 2.455) 3.053 2.833 ( 1.186 -2.622 -2.447) 3.778 2.833 ( 1.186 -2.622 2.447) 3.778 2.901 ( 1.186 -0.867 -2.102) 2.564 2.901 ( 1.186 -0.867 2.102) 2.564 3.003 ( -1.783 0.005 -3.677) 4.087 3.003 ( -1.783 0.005 3.677) 4.087 3.167 ( -3.444 2.867 -3.486) 5.678 3.167 ( -3.444 2.867 3.486) 5.678 3.323 ( 1.058 -2.926 -2.093) 3.750 3.323 ( 1.058 -2.926 2.093) 3.750 3.387 ( -2.139 -0.726 -1.722) 2.840 3.387 ( -2.139 -0.726 1.722) 2.840 3.445 ( -0.445 -1.500 -1.594) 2.233 3.445 ( -0.445 -1.500 1.594) 2.233 3.594 ( -0.425 3.171 -0.471) 3.234 3.594 ( -0.425 3.171 0.471) 3.234 3.895 ( -0.455 -0.777 -1.410) 1.673 3.895 ( -0.455 -0.777 1.410) 1.673 3.991 ( 0.835 4.098 -1.280) 4.374 3.991 ( 0.835 4.098 1.280) 4.374 4.230 ( -0.870 4.041 -2.669) 4.920 4.230 ( -0.870 4.041 2.669) 4.920 4.538 ( 5.203 -2.104 -1.665) 5.854 4.538 ( 5.203 -2.104 1.665) 5.854 4.924 ( -0.581 -0.649 -1.093) 1.398 4.924 ( -0.581 -0.649 1.093) 1.398 4.974 ( -0.421 1.666 -1.629) 2.368 4.974 ( -0.421 1.666 1.629) 2.368 5.246 ( 4.367 -4.346 -2.479) 6.641 5.246 ( 4.367 -4.346 2.479) 6.641 5.611 ( -0.015 -3.762 -0.842) 3.855 5.611 ( -0.015 -3.762 0.842) 3.855 5.765 ( 0.834 -3.331 -0.554) 3.478 5.765 ( 0.834 -3.331 0.554) 3.478 5.890 ( -1.322 -0.656 -0.128) 1.482 5.890 ( -1.322 -0.656 0.128) 1.482 5.967 ( 1.785 3.453 -0.703) 3.950 5.967 ( 1.785 3.453 0.703) 3.950 6.113 ( -3.586 -2.975 -4.737) 6.644 6.113 ( -3.586 -2.975 4.737) 6.644 6.184 ( -0.479 -0.710 -0.676) 1.091 6.184 ( -0.479 -0.710 0.676) 1.091 6.248 ( -2.831 1.663 -0.160) 3.287 6.248 ( -2.831 1.663 0.160) 3.287 6.367 ( 0.840 4.242 -2.218) 4.860 6.367 ( 0.840 4.242 2.218) 4.860 6.823 ( 0.528 3.101 -1.919) 3.685 6.823 ( 0.528 3.101 1.919) 3.685 6.835 ( 0.997 -0.498 -5.504) 5.616 6.835 ( 0.997 -0.498 5.504) 5.616 7.341 ( 0.067 -0.098 -0.787) 0.796 7.341 ( 0.067 -0.098 0.787) 0.796 ======================= Grid point 119 (42/48) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.000 -0.937 0.000) 0.937 0.808 ( 0.000 -0.937 0.000) 0.937 0.809 ( -0.000 2.739 -0.000) 2.739 0.809 ( 0.000 2.739 -0.000) 2.739 0.963 ( -0.000 -0.865 0.000) 0.865 0.963 ( 0.000 -0.865 0.000) 0.865 0.987 ( -0.000 6.247 -0.000) 6.247 0.987 ( 0.000 6.247 0.000) 6.247 1.125 ( -0.000 -2.510 -0.000) 2.510 1.125 ( 0.000 -2.510 0.000) 2.510 1.159 ( 0.000 -2.520 0.000) 2.520 1.159 ( 0.000 -2.520 0.000) 2.520 1.258 ( -0.000 -1.424 0.000) 1.424 1.258 ( 0.000 -1.424 0.000) 1.424 1.331 ( 0.000 0.363 0.000) 0.363 1.331 ( -0.000 0.363 0.000) 0.363 1.345 ( -0.000 -1.233 -0.000) 1.233 1.345 ( 0.000 -1.233 -0.000) 1.233 1.467 ( -0.000 7.528 0.000) 7.528 1.467 ( 0.000 7.528 0.000) 7.528 1.544 ( -0.000 3.417 0.000) 3.417 1.544 ( 0.000 3.417 0.000) 3.417 1.557 ( -0.000 5.027 -0.000) 5.027 1.557 ( 0.000 5.027 -0.000) 5.027 1.841 ( -0.000 2.933 -0.000) 2.933 1.841 ( 0.000 2.933 -0.000) 2.933 1.866 ( -0.000 0.723 0.000) 0.723 1.866 ( 0.000 0.723 0.000) 0.723 1.999 ( 0.000 -0.928 0.000) 0.928 1.999 ( 0.000 -0.928 0.000) 0.928 2.138 ( -0.000 -4.522 0.000) 4.522 2.138 ( 0.000 -4.522 0.000) 4.522 2.195 ( -0.000 -0.774 0.000) 0.774 2.195 ( 0.000 -0.774 0.000) 0.774 2.281 ( -0.000 1.128 -0.000) 1.128 2.281 ( 0.000 1.128 -0.000) 1.128 2.474 ( -0.000 2.450 0.000) 2.450 2.474 ( 0.000 2.450 0.000) 2.450 2.592 ( 0.000 -5.921 0.000) 5.921 2.592 ( 0.000 -5.921 0.000) 5.921 2.673 ( -0.000 -5.203 -0.000) 5.203 2.673 ( 0.000 -5.203 0.000) 5.203 2.748 ( -0.000 -0.704 0.000) 0.704 2.748 ( 0.000 -0.704 0.000) 0.704 2.860 ( 0.000 -2.603 0.000) 2.603 2.860 ( -0.000 -2.603 0.000) 2.603 2.940 ( -0.000 -3.709 0.000) 3.709 2.940 ( 0.000 -3.709 0.000) 3.709 2.958 ( -0.000 0.895 -0.000) 0.895 2.958 ( 0.000 0.895 -0.000) 0.895 3.120 ( -0.000 5.875 -0.000) 5.875 3.120 ( 0.000 5.875 -0.000) 5.875 3.326 ( 0.000 -2.583 0.000) 2.583 3.326 ( 0.000 -2.583 0.000) 2.583 3.378 ( -0.000 -0.384 -0.000) 0.384 3.378 ( 0.000 -0.384 -0.000) 0.384 3.431 ( -0.000 -1.670 0.000) 1.670 3.431 ( 0.000 -1.670 0.000) 1.670 3.591 ( -0.000 2.819 0.000) 2.819 3.591 ( 0.000 2.819 0.000) 2.819 3.890 ( 0.000 -0.498 0.000) 0.498 3.890 ( 0.000 -0.498 0.000) 0.498 4.001 ( -0.000 3.111 -0.000) 3.111 4.001 ( 0.000 3.111 0.000) 3.111 4.222 ( -0.000 4.640 0.000) 4.640 4.222 ( 0.000 4.640 0.000) 4.640 4.598 ( 0.000 -2.513 0.000) 2.513 4.598 ( 0.000 -2.513 0.000) 2.513 4.915 ( -0.000 -0.252 0.000) 0.252 4.915 ( 0.000 -0.252 0.000) 0.252 4.972 ( 0.000 1.446 0.000) 1.446 4.972 ( -0.000 1.446 0.000) 1.446 5.304 ( -0.000 -6.426 -0.000) 6.426 5.304 ( 0.000 -6.426 0.000) 6.426 5.607 ( -0.000 -3.204 0.000) 3.204 5.607 ( 0.000 -3.204 0.000) 3.204 5.785 ( 0.000 -3.717 0.000) 3.717 5.785 ( 0.000 -3.717 0.000) 3.717 5.868 ( -0.000 -2.554 0.000) 2.554 5.868 ( 0.000 -2.554 0.000) 2.554 6.022 ( -0.000 3.000 -0.000) 3.000 6.022 ( 0.000 3.000 -0.000) 3.000 6.023 ( -0.000 1.144 0.000) 1.144 6.023 ( 0.000 1.144 0.000) 1.144 6.178 ( -0.000 -1.666 -0.000) 1.666 6.178 ( 0.000 -1.666 -0.000) 1.666 6.223 ( 0.000 2.300 0.000) 2.300 6.223 ( 0.000 2.300 0.000) 2.300 6.377 ( 0.000 5.103 0.000) 5.103 6.377 ( 0.000 5.103 0.000) 5.103 6.829 ( 0.000 6.532 -0.000) 6.532 6.829 ( 0.000 6.532 -0.000) 6.532 6.846 ( -0.000 -4.946 0.000) 4.946 6.846 ( 0.000 -4.946 0.000) 4.946 7.342 ( 0.000 -0.218 0.000) 0.218 7.342 ( 0.000 -0.218 0.000) 0.218 ======================= Grid point 125 (43/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 6.356 -3.018) 7.036 0.824 ( 0.000 6.356 3.018) 7.036 0.901 ( 0.000 3.032 -8.118) 8.666 0.901 ( 0.000 3.032 8.118) 8.666 0.936 ( 0.000 2.353 -1.908) 3.029 0.936 ( 0.000 2.353 1.908) 3.029 1.030 ( 0.000 -4.655 -0.038) 4.655 1.030 ( 0.000 -4.655 0.038) 4.655 1.159 ( 0.000 1.410 -3.672) 3.933 1.159 ( 0.000 1.410 3.672) 3.933 1.182 ( 0.000 -0.441 -1.061) 1.149 1.182 ( 0.000 -0.441 1.061) 1.149 1.328 ( 0.000 -3.976 -0.042) 3.976 1.328 ( 0.000 -3.976 0.042) 3.976 1.378 ( 0.000 1.356 -0.620) 1.491 1.378 ( 0.000 1.356 0.620) 1.491 1.418 ( 0.000 1.259 -1.507) 1.964 1.418 ( 0.000 1.259 1.507) 1.964 1.487 ( 0.000 -1.319 -1.235) 1.807 1.487 ( 0.000 -1.319 1.235) 1.807 1.525 ( 0.000 5.019 -2.632) 5.668 1.525 ( 0.000 5.019 2.632) 5.668 1.685 ( 0.000 7.375 -3.851) 8.320 1.685 ( 0.000 7.375 3.851) 8.320 1.822 ( 0.000 -0.570 -0.546) 0.789 1.822 ( 0.000 -0.570 0.546) 0.789 1.896 ( 0.000 0.144 -1.138) 1.147 1.896 ( 0.000 0.144 1.138) 1.147 1.921 ( 0.000 2.292 -0.961) 2.485 1.921 ( 0.000 2.292 0.961) 2.485 2.084 ( 0.000 2.372 -4.543) 5.126 2.084 ( 0.000 2.372 4.543) 5.126 2.238 ( 0.000 -1.770 -3.427) 3.857 2.238 ( 0.000 -1.770 3.427) 3.857 2.335 ( 0.000 -3.602 -8.581) 9.306 2.335 ( 0.000 -3.602 8.581) 9.306 2.373 ( 0.000 0.561 -2.991) 3.043 2.373 ( 0.000 0.561 2.991) 3.043 2.540 ( 0.000 -6.184 -0.443) 6.200 2.540 ( 0.000 -6.184 0.443) 6.200 2.595 ( 0.000 -0.310 -2.604) 2.622 2.595 ( 0.000 -0.310 2.604) 2.622 2.703 ( 0.000 -0.554 -4.825) 4.857 2.703 ( 0.000 -0.554 4.825) 4.857 2.792 ( 0.000 -4.287 -1.319) 4.485 2.792 ( 0.000 -4.287 1.319) 4.485 2.881 ( 0.000 -0.915 -1.930) 2.136 2.881 ( 0.000 -0.915 1.930) 2.136 3.046 ( 0.000 3.736 -0.899) 3.842 3.046 ( 0.000 3.736 0.899) 3.842 3.230 ( 0.000 -0.986 -1.957) 2.191 3.230 ( 0.000 -0.986 1.957) 2.191 3.285 ( 0.000 0.399 -2.402) 2.435 3.285 ( 0.000 0.399 2.402) 2.435 3.349 ( 0.000 -3.269 -1.037) 3.430 3.349 ( 0.000 -3.269 1.037) 3.430 3.414 ( 0.000 -2.946 -0.811) 3.056 3.414 ( 0.000 -2.946 0.811) 3.056 3.643 ( 0.000 0.386 -0.567) 0.686 3.643 ( 0.000 0.386 0.567) 0.686 3.886 ( 0.000 0.697 -3.125) 3.202 3.886 ( 0.000 0.697 3.125) 3.202 4.090 ( 0.000 4.749 -1.499) 4.980 4.090 ( 0.000 4.749 1.499) 4.980 4.300 ( 0.000 1.627 -1.839) 2.455 4.300 ( 0.000 1.627 1.839) 2.455 4.433 ( 0.000 -1.298 -1.831) 2.244 4.433 ( 0.000 -1.298 1.831) 2.244 4.919 ( 0.000 -0.311 -0.071) 0.319 4.919 ( 0.000 -0.311 0.071) 0.319 4.987 ( 0.000 -0.953 -2.023) 2.236 4.987 ( 0.000 -0.953 2.023) 2.236 5.223 ( 0.000 6.169 -1.917) 6.460 5.223 ( 0.000 6.169 1.917) 6.460 5.513 ( 0.000 -5.845 -0.418) 5.860 5.513 ( 0.000 -5.845 0.418) 5.860 5.734 ( 0.000 -0.355 -0.281) 0.453 5.734 ( 0.000 -0.355 0.281) 0.453 5.889 ( 0.000 -2.829 -0.531) 2.878 5.889 ( 0.000 -2.829 0.531) 2.878 5.995 ( 0.000 2.090 -1.075) 2.350 5.995 ( 0.000 2.090 1.075) 2.350 6.085 ( 0.000 -0.486 -3.780) 3.812 6.085 ( 0.000 -0.486 3.780) 3.812 6.172 ( 0.000 -1.506 -1.326) 2.007 6.172 ( 0.000 -1.506 1.326) 2.007 6.313 ( 0.000 -2.544 -1.002) 2.735 6.313 ( 0.000 -2.544 1.002) 2.735 6.340 ( 0.000 0.570 -0.446) 0.724 6.340 ( 0.000 0.570 0.446) 0.724 6.721 ( 0.000 -5.295 -4.197) 6.756 6.721 ( 0.000 -5.295 4.197) 6.756 7.032 ( 0.000 12.238 -1.037) 12.282 7.032 ( 0.000 12.238 1.037) 12.282 7.325 ( 0.000 -2.303 -0.433) 2.344 7.325 ( 0.000 -2.303 0.433) 2.344 ======================= Grid point 127 (44/48) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -1.258 2.374 -5.095) 5.760 0.788 ( -1.258 2.374 5.095) 5.760 0.878 ( -4.436 -0.778 -1.133) 4.644 0.878 ( -4.436 -0.778 1.133) 4.644 0.952 ( 2.291 2.328 -5.763) 6.624 0.952 ( 2.291 2.328 5.763) 6.624 1.046 ( 1.337 -1.847 -0.542) 2.344 1.046 ( 1.337 -1.847 0.542) 2.344 1.123 ( -2.602 1.137 -2.026) 3.488 1.123 ( -2.602 1.137 2.026) 3.488 1.150 ( -3.211 -0.621 -1.583) 3.634 1.150 ( -3.211 -0.621 1.583) 3.634 1.281 ( -3.162 -0.307 -4.002) 5.110 1.281 ( -3.162 -0.307 4.002) 5.110 1.351 ( -3.089 -0.497 -0.775) 3.223 1.351 ( -3.089 -0.497 0.775) 3.223 1.367 ( -0.706 2.062 -0.256) 2.194 1.367 ( -0.706 2.062 0.256) 2.194 1.504 ( 1.191 -2.206 -0.693) 2.601 1.504 ( 1.191 -2.206 0.693) 2.601 1.605 ( 3.912 3.481 -1.225) 5.378 1.605 ( 3.912 3.481 1.225) 5.378 1.664 ( -0.874 5.465 -2.378) 6.024 1.664 ( -0.874 5.465 2.378) 6.024 1.861 ( 2.198 5.567 -1.827) 6.257 1.861 ( 2.198 5.567 1.827) 6.257 1.907 ( 0.914 -3.471 -3.297) 4.873 1.907 ( 0.914 -3.471 3.297) 4.873 1.972 ( 4.559 2.859 -0.207) 5.385 1.972 ( 4.559 2.859 0.207) 5.385 2.073 ( -0.861 1.783 -3.425) 3.956 2.073 ( -0.861 1.783 3.425) 3.956 2.231 ( -1.442 0.659 -1.698) 2.323 2.231 ( -1.442 0.659 1.698) 2.323 2.310 ( -1.392 -0.378 -1.905) 2.389 2.310 ( -1.392 -0.378 1.905) 2.389 2.417 ( 3.342 -2.821 -0.615) 4.416 2.417 ( 3.342 -2.821 0.615) 4.416 2.522 ( -1.997 -6.793 -0.499) 7.098 2.522 ( -1.997 -6.793 0.499) 7.098 2.591 ( 0.699 0.691 -0.317) 1.032 2.591 ( 0.699 0.691 0.317) 1.032 2.723 ( -0.217 -2.825 -2.692) 3.909 2.723 ( -0.217 -2.825 2.692) 3.909 2.785 ( 0.853 -1.648 -1.354) 2.298 2.785 ( 0.853 -1.648 1.354) 2.298 2.886 ( 0.066 -1.851 -2.196) 2.873 2.886 ( 0.066 -1.851 2.196) 2.873 3.026 ( -1.443 3.844 -1.062) 4.241 3.026 ( -1.443 3.844 1.062) 4.241 3.220 ( -1.181 0.938 -1.845) 2.383 3.220 ( -1.181 0.938 1.845) 2.383 3.262 ( -1.403 -3.034 -0.896) 3.461 3.262 ( -1.403 -3.034 0.896) 3.461 3.363 ( 0.838 -2.199 -1.708) 2.908 3.363 ( 0.838 -2.199 1.708) 2.908 3.410 ( 0.012 -1.494 -0.915) 1.752 3.410 ( 0.012 -1.494 0.915) 1.752 3.613 ( -2.508 -0.951 -1.060) 2.884 3.613 ( -2.508 -0.951 1.060) 2.884 3.907 ( 1.839 2.291 -2.854) 4.096 3.907 ( 1.839 2.291 2.854) 4.096 4.070 ( -1.694 3.114 -1.594) 3.887 4.070 ( -1.694 3.114 1.594) 3.887 4.314 ( 1.132 4.261 -0.937) 4.507 4.314 ( 1.132 4.261 0.937) 4.507 4.487 ( 4.012 -3.119 -1.146) 5.209 4.487 ( 4.012 -3.119 1.146) 5.209 4.917 ( -0.192 -0.054 -0.333) 0.388 4.917 ( -0.192 -0.054 0.333) 0.388 4.977 ( -0.730 -1.242 -1.319) 1.953 4.977 ( -0.730 -1.242 1.319) 1.953 5.243 ( 1.607 4.640 -1.184) 5.051 5.243 ( 1.607 4.640 1.184) 5.051 5.515 ( 0.115 -6.075 -0.631) 6.109 5.515 ( 0.115 -6.075 0.631) 6.109 5.732 ( 0.115 -0.628 -0.119) 0.649 5.732 ( 0.115 -0.628 0.119) 0.649 5.849 ( -3.095 -3.444 -0.859) 4.709 5.849 ( -3.095 -3.444 0.859) 4.709 6.023 ( 2.046 2.486 -0.836) 3.326 6.023 ( 2.046 2.486 0.836) 3.326 6.078 ( -0.657 0.161 -3.274) 3.343 6.078 ( -0.657 0.161 3.274) 3.343 6.164 ( -0.675 -1.057 -0.944) 1.570 6.164 ( -0.675 -1.057 0.944) 1.570 6.259 ( -2.231 -1.163 -0.395) 2.547 6.259 ( -2.231 -1.163 0.395) 2.547 6.407 ( 3.419 1.249 -1.808) 4.064 6.407 ( 3.419 1.249 1.808) 4.064 6.716 ( -0.437 -6.792 -3.146) 7.498 6.716 ( -0.437 -6.792 3.146) 7.498 7.029 ( -0.242 12.132 -0.714) 12.155 7.029 ( -0.242 12.132 0.714) 12.155 7.324 ( -0.100 -2.402 -0.315) 2.425 7.324 ( -0.100 -2.402 0.315) 2.425 ======================= Grid point 129 (45/48) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.000 -1.407 0.000) 1.407 0.787 ( 0.000 -1.407 0.000) 1.407 0.814 ( -0.000 -2.811 0.000) 2.811 0.814 ( 0.000 -2.811 0.000) 2.811 0.976 ( -0.000 2.608 0.000) 2.608 0.976 ( 0.000 2.608 0.000) 2.608 1.076 ( -0.000 -0.842 -0.000) 0.842 1.076 ( 0.000 -0.842 -0.000) 0.842 1.086 ( 0.000 1.684 0.000) 1.684 1.086 ( 0.000 1.684 0.000) 1.684 1.095 ( -0.000 -2.567 0.000) 2.567 1.095 ( 0.000 -2.567 0.000) 2.567 1.248 ( -0.000 1.177 0.000) 1.177 1.248 ( 0.000 1.177 0.000) 1.177 1.318 ( 0.000 -1.592 -0.000) 1.592 1.318 ( -0.000 -1.592 -0.000) 1.592 1.362 ( 0.000 2.771 0.000) 2.771 1.362 ( 0.000 2.771 0.000) 2.771 1.518 ( -0.000 -2.123 0.000) 2.123 1.518 ( 0.000 -2.123 0.000) 2.123 1.645 ( -0.000 3.542 0.000) 3.542 1.645 ( 0.000 3.542 0.000) 3.542 1.655 ( -0.000 5.206 -0.000) 5.206 1.655 ( 0.000 5.206 -0.000) 5.206 1.887 ( -0.000 0.982 0.000) 0.982 1.887 ( 0.000 0.982 0.000) 0.982 1.913 ( 0.000 4.100 -0.000) 4.100 1.913 ( 0.000 4.100 0.000) 4.100 2.048 ( -0.000 -4.242 0.000) 4.242 2.048 ( 0.000 -4.242 0.000) 4.242 2.060 ( -0.000 5.532 -0.000) 5.532 2.060 ( 0.000 5.532 0.000) 5.532 2.190 ( 0.000 2.628 0.000) 2.628 2.190 ( -0.000 2.628 0.000) 2.628 2.300 ( 0.000 1.369 0.000) 1.369 2.300 ( 0.000 1.369 0.000) 1.369 2.476 ( -0.000 -4.057 0.000) 4.057 2.476 ( 0.000 -4.057 0.000) 4.057 2.479 ( -0.000 -5.903 -0.000) 5.903 2.479 ( 0.000 -5.903 -0.000) 5.903 2.607 ( 0.000 0.394 0.000) 0.394 2.607 ( 0.000 0.394 0.000) 0.394 2.700 ( 0.000 -3.204 0.000) 3.204 2.700 ( 0.000 -3.204 0.000) 3.204 2.812 ( -0.000 -1.426 0.000) 1.426 2.812 ( 0.000 -1.426 0.000) 1.426 2.882 ( 0.000 -2.676 -0.000) 2.676 2.882 ( 0.000 -2.676 -0.000) 2.676 3.009 ( -0.000 4.436 0.000) 4.436 3.009 ( 0.000 4.436 0.000) 4.436 3.202 ( -0.000 2.700 -0.000) 2.700 3.202 ( 0.000 2.700 0.000) 2.700 3.244 ( -0.000 -5.462 0.000) 5.462 3.244 ( 0.000 -5.462 0.000) 5.462 3.377 ( -0.000 -5.110 0.000) 5.110 3.377 ( 0.000 -5.110 0.000) 5.110 3.413 ( -0.000 4.050 0.000) 4.050 3.413 ( 0.000 4.050 0.000) 4.050 3.578 ( -0.000 -3.305 0.000) 3.305 3.578 ( 0.000 -3.305 0.000) 3.305 3.935 ( -0.000 4.699 0.000) 4.699 3.935 ( 0.000 4.699 0.000) 4.699 4.045 ( -0.000 0.811 0.000) 0.811 4.045 ( 0.000 0.811 0.000) 0.811 4.328 ( -0.000 5.998 0.000) 5.998 4.328 ( 0.000 5.998 0.000) 5.998 4.535 ( -0.000 -4.071 0.000) 4.071 4.535 ( 0.000 -4.071 0.000) 4.071 4.915 ( -0.000 0.331 0.000) 0.331 4.915 ( 0.000 0.331 0.000) 0.331 4.968 ( 0.000 -1.895 0.000) 1.895 4.968 ( -0.000 -1.895 0.000) 1.895 5.264 ( -0.000 3.108 0.000) 3.108 5.264 ( 0.000 3.108 0.000) 3.108 5.516 ( -0.000 -6.210 0.000) 6.210 5.516 ( 0.000 -6.210 0.000) 6.210 5.740 ( -0.000 -1.065 0.000) 1.065 5.740 ( 0.000 -1.065 0.000) 1.065 5.805 ( -0.000 -3.676 0.000) 3.676 5.805 ( 0.000 -3.676 0.000) 3.676 6.056 ( -0.000 2.237 -0.000) 2.237 6.056 ( 0.000 2.237 0.000) 2.237 6.061 ( 0.000 1.528 -0.000) 1.528 6.061 ( 0.000 1.528 0.000) 1.528 6.154 ( -0.000 -0.399 0.000) 0.399 6.154 ( 0.000 -0.399 0.000) 0.399 6.238 ( -0.000 -1.226 0.000) 1.226 6.238 ( 0.000 -1.226 0.000) 1.226 6.446 ( 0.000 3.225 0.000) 3.225 6.446 ( -0.000 3.225 0.000) 3.225 6.710 ( 0.000 -8.652 0.000) 8.652 6.710 ( 0.000 -8.652 0.000) 8.652 7.026 ( 0.000 12.054 0.000) 12.054 7.026 ( 0.000 12.054 0.000) 12.054 7.322 ( 0.000 -2.501 0.000) 2.501 7.322 ( 0.000 -2.501 0.000) 2.501 ======================= Grid point 135 (46/48) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.000 0.000 -0.000) 0.000 0.915 ( 0.000 0.000 -0.000) 0.000 0.932 ( 0.000 -0.000 -0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.001 0.932 ( 0.000 0.000 -0.000) 0.001 0.932 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 -0.000 -0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 -0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 -0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 -0.000 0.000) 0.000 1.675 ( 0.000 -0.000 -0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 -0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 -0.000) 0.000 2.240 ( 0.000 -0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 -0.000 0.000) 0.000 2.438 ( 0.000 -0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 -0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 -0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 -0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 -0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 -0.000) 0.000 3.310 ( 0.000 0.000 -0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.367 ( 0.000 -0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 -0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 -0.000 0.000) 0.000 5.386 ( 0.000 -0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 -0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 -0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 -0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 139 (47/48) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -5.231 -0.000 -0.000) 5.231 0.819 ( -5.231 0.000 0.000) 5.231 0.842 ( -5.277 0.000 0.000) 5.277 0.842 ( -5.277 0.000 0.000) 5.277 0.982 ( 2.297 0.000 0.000) 2.297 0.982 ( 2.297 0.000 0.000) 2.297 1.030 ( 1.784 0.000 0.000) 1.784 1.030 ( 1.784 0.000 0.000) 1.784 1.115 ( -2.740 -0.000 -0.000) 2.740 1.115 ( -2.740 0.000 0.000) 2.740 1.172 ( -4.164 0.000 0.000) 4.164 1.172 ( -4.164 0.000 0.000) 4.164 1.279 ( -0.010 0.000 0.000) 0.010 1.279 ( -0.010 0.000 0.000) 0.010 1.345 ( -5.363 0.000 0.000) 5.363 1.345 ( -5.363 0.000 0.000) 5.363 1.413 ( 1.524 0.000 0.000) 1.524 1.413 ( 1.524 0.000 0.000) 1.524 1.443 ( 0.213 -0.000 0.000) 0.213 1.443 ( 0.213 -0.000 0.000) 0.213 1.669 ( 0.992 0.000 0.000) 0.992 1.669 ( 0.992 0.000 0.000) 0.992 1.688 ( 0.691 0.000 -0.000) 0.691 1.688 ( 0.691 0.000 0.000) 0.691 1.860 ( 4.324 0.000 0.000) 4.324 1.860 ( 4.324 0.000 0.000) 4.324 1.934 ( 1.887 0.000 0.000) 1.887 1.934 ( 1.887 0.000 0.000) 1.887 2.007 ( 1.698 0.000 0.000) 1.698 2.007 ( 1.698 0.000 0.000) 1.698 2.080 ( -1.448 -0.000 0.000) 1.448 2.080 ( -1.448 0.000 0.000) 1.448 2.281 ( 3.052 0.000 0.000) 3.052 2.281 ( 3.052 0.000 0.000) 3.052 2.309 ( 0.578 -0.000 0.000) 0.578 2.309 ( 0.578 0.000 0.000) 0.578 2.376 ( -0.124 0.000 0.000) 0.124 2.376 ( -0.124 0.000 0.000) 0.124 2.422 ( -1.415 -0.000 0.000) 1.415 2.422 ( -1.415 -0.000 0.000) 1.415 2.634 ( 0.056 -0.000 0.000) 0.056 2.634 ( 0.056 0.000 0.000) 0.056 2.666 ( -0.721 -0.000 0.000) 0.721 2.666 ( -0.721 0.000 0.000) 0.721 2.797 ( 1.561 -0.000 0.000) 1.561 2.797 ( 1.561 0.000 0.000) 1.561 2.841 ( 0.078 -0.000 0.000) 0.078 2.841 ( 0.078 0.000 0.000) 0.078 3.122 ( -1.349 -0.000 0.000) 1.349 3.122 ( -1.349 0.000 0.000) 1.349 3.148 ( -0.925 -0.000 0.000) 0.925 3.148 ( -0.925 0.000 0.000) 0.925 3.284 ( -1.932 -0.000 -0.000) 1.932 3.284 ( -1.932 -0.000 0.000) 1.932 3.290 ( -1.570 0.000 -0.000) 1.570 3.290 ( -1.570 0.000 0.000) 1.570 3.413 ( 3.628 0.000 0.000) 3.628 3.413 ( 3.628 0.000 0.000) 3.628 3.596 ( -3.996 0.000 0.000) 3.996 3.596 ( -3.996 0.000 0.000) 3.996 3.940 ( 3.385 0.000 0.000) 3.385 3.940 ( 3.385 0.000 0.000) 3.385 4.098 ( -3.287 0.000 0.000) 3.287 4.098 ( -3.287 0.000 0.000) 3.287 4.371 ( 4.483 0.000 0.000) 4.483 4.371 ( 4.483 0.000 0.000) 4.483 4.439 ( 1.350 -0.000 0.000) 1.350 4.439 ( 1.350 0.000 0.000) 1.350 4.918 ( 0.210 0.000 0.000) 0.210 4.918 ( 0.210 0.000 0.000) 0.210 4.960 ( -1.345 0.000 0.000) 1.345 4.960 ( -1.345 0.000 0.000) 1.345 5.371 ( 0.374 0.000 0.000) 0.374 5.371 ( 0.374 0.000 0.000) 0.374 5.385 ( -0.164 -0.000 0.000) 0.164 5.385 ( -0.164 -0.000 0.000) 0.164 5.729 ( 0.051 0.000 0.000) 0.051 5.729 ( 0.051 0.000 0.000) 0.051 5.804 ( -3.273 0.000 0.000) 3.273 5.804 ( -3.273 0.000 0.000) 3.273 6.051 ( 2.229 0.000 0.000) 2.229 6.051 ( 2.229 0.000 0.000) 2.229 6.090 ( -0.308 0.000 0.000) 0.308 6.090 ( -0.308 0.000 0.000) 0.308 6.162 ( 0.338 -0.000 0.000) 0.338 6.162 ( 0.338 0.000 0.000) 0.338 6.223 ( -2.175 -0.000 0.000) 2.175 6.223 ( -2.175 0.000 0.000) 2.175 6.435 ( 5.516 0.000 0.000) 5.516 6.435 ( 5.516 0.000 0.000) 5.516 6.630 ( -2.822 0.000 0.000) 2.822 6.630 ( -2.822 0.000 0.000) 2.822 7.225 ( -0.082 0.000 0.000) 0.082 7.225 ( -0.082 0.000 0.000) 0.082 7.231 ( -0.366 -0.000 0.000) 0.366 7.231 ( -0.366 0.000 0.000) 0.366 ======================= Grid point 143 (48/48) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -0.684 -0.360 0.000) 0.773 0.770 ( -0.684 -0.360 0.000) 0.773 0.770 ( 0.684 0.360 0.000) 0.773 0.770 ( 0.684 0.360 0.000) 0.773 1.031 ( -0.705 -2.634 0.000) 2.727 1.031 ( -0.705 -2.634 0.000) 2.727 1.031 ( 0.705 2.634 0.000) 2.727 1.031 ( 0.705 2.634 0.000) 2.727 1.091 ( -0.597 -1.323 -0.000) 1.451 1.091 ( -0.597 -1.323 0.000) 1.451 1.091 ( 0.597 1.323 0.000) 1.451 1.091 ( 0.597 1.323 0.000) 1.451 1.285 ( -0.336 -1.811 0.000) 1.842 1.285 ( -0.336 -1.811 0.000) 1.842 1.285 ( 0.336 1.811 0.000) 1.842 1.285 ( 0.336 1.811 0.000) 1.842 1.440 ( -0.058 -5.015 0.000) 5.015 1.440 ( -0.058 -5.015 0.000) 5.015 1.440 ( 0.058 5.015 0.000) 5.015 1.440 ( 0.058 5.015 0.000) 5.015 1.689 ( -0.203 -0.902 0.000) 0.924 1.689 ( -0.203 -0.902 0.000) 0.924 1.689 ( 0.203 0.902 0.000) 0.924 1.689 ( 0.203 0.902 0.000) 0.924 1.928 ( -0.649 -2.926 0.000) 2.997 1.928 ( -0.649 -2.926 0.000) 2.997 1.928 ( 0.649 2.926 0.000) 2.997 1.928 ( 0.649 2.926 0.000) 2.997 2.049 ( -0.522 -3.780 0.000) 3.816 2.049 ( -0.522 -3.780 0.000) 3.816 2.049 ( 0.522 3.780 0.000) 3.816 2.049 ( 0.522 3.780 0.000) 3.816 2.318 ( -0.004 -4.325 0.000) 4.325 2.318 ( -0.004 -4.325 0.000) 4.325 2.318 ( 0.004 4.325 0.000) 4.325 2.318 ( 0.004 4.325 0.000) 4.325 2.389 ( -0.974 -0.816 0.000) 1.270 2.389 ( -0.974 -0.816 0.000) 1.270 2.389 ( 0.974 0.816 0.000) 1.270 2.389 ( 0.974 0.816 0.000) 1.270 2.646 ( -0.214 -2.475 0.000) 2.484 2.646 ( -0.214 -2.475 0.000) 2.484 2.646 ( 0.214 2.475 0.000) 2.484 2.646 ( 0.214 2.475 0.000) 2.484 2.829 ( -0.315 -2.532 0.000) 2.551 2.829 ( -0.315 -2.532 0.000) 2.551 2.829 ( 0.315 2.532 0.000) 2.551 2.829 ( 0.315 2.532 0.000) 2.551 3.121 ( -0.118 -6.920 0.000) 6.921 3.121 ( -0.118 -6.920 0.000) 6.921 3.121 ( 0.118 6.920 0.000) 6.921 3.121 ( 0.118 6.920 0.000) 6.921 3.267 ( -0.020 -4.887 0.000) 4.887 3.267 ( -0.020 -4.887 0.000) 4.887 3.267 ( 0.020 4.887 0.000) 4.887 3.267 ( 0.020 4.887 0.000) 4.887 3.501 ( -2.409 -3.968 0.000) 4.642 3.501 ( -2.409 -3.968 0.000) 4.642 3.501 ( 2.409 3.968 0.000) 4.642 3.501 ( 2.409 3.968 0.000) 4.642 4.021 ( -2.290 -2.810 0.000) 3.625 4.021 ( -2.290 -2.810 0.000) 3.625 4.021 ( 2.290 2.810 0.000) 3.625 4.021 ( 2.290 2.810 0.000) 3.625 4.441 ( -0.274 -5.552 0.000) 5.559 4.441 ( -0.274 -5.552 0.000) 5.559 4.441 ( 0.274 5.552 0.000) 5.559 4.441 ( 0.274 5.552 0.000) 5.559 4.931 ( -0.434 -1.357 0.000) 1.425 4.931 ( -0.434 -1.357 0.000) 1.425 4.931 ( 0.434 1.357 0.000) 1.425 4.931 ( 0.434 1.357 0.000) 1.425 5.379 ( -0.010 -7.527 0.000) 7.527 5.379 ( -0.010 -7.527 0.000) 7.527 5.379 ( 0.010 7.527 0.000) 7.527 5.379 ( 0.010 7.527 0.000) 7.527 5.747 ( -0.925 -1.660 0.000) 1.900 5.747 ( -0.925 -1.660 0.000) 1.900 5.747 ( 0.925 1.660 0.000) 1.900 5.747 ( 0.925 1.660 0.000) 1.900 6.081 ( -0.655 -0.092 0.000) 0.662 6.081 ( -0.655 -0.092 0.000) 0.662 6.081 ( 0.655 0.092 0.000) 0.662 6.081 ( 0.655 0.092 0.000) 0.662 6.183 ( -0.429 -3.246 0.000) 3.274 6.183 ( -0.429 -3.246 0.000) 3.274 6.183 ( 0.429 3.246 0.000) 3.274 6.183 ( 0.429 3.246 0.000) 3.274 6.548 ( -1.733 -7.037 0.000) 7.247 6.548 ( -1.733 -7.037 0.000) 7.247 6.548 ( 1.733 7.037 0.000) 7.247 6.548 ( 1.733 7.037 0.000) 7.247 7.225 ( -0.002 -7.952 0.000) 7.952 7.225 ( -0.002 -7.952 0.000) 7.952 7.225 ( 0.002 7.952 0.000) 7.952 7.225 ( 0.002 7.952 0.000) 7.952 =================== 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 3/13824 10.0 13.810 27.657 15.308 0.000 0.000 -0.000 3/13824 20.0 3.087 6.179 3.447 0.000 0.000 -0.000 3/13824 30.0 1.554 3.157 1.739 0.000 0.000 -0.000 3/13824 40.0 1.024 2.113 1.152 0.000 0.000 -0.000 3/13824 50.0 0.767 1.603 0.867 0.000 0.000 -0.000 3/13824 60.0 0.616 1.305 0.699 0.000 0.000 -0.000 3/13824 70.0 0.517 1.109 0.588 0.000 0.000 -0.000 3/13824 80.0 0.447 0.969 0.510 0.000 0.000 -0.000 3/13824 90.0 0.395 0.864 0.451 0.000 0.000 -0.000 3/13824 100.0 0.354 0.781 0.405 0.000 0.000 -0.000 3/13824 110.0 0.321 0.714 0.367 0.000 0.000 -0.000 3/13824 120.0 0.294 0.658 0.336 0.000 0.000 -0.000 3/13824 130.0 0.271 0.611 0.311 0.000 0.000 -0.000 3/13824 140.0 0.252 0.570 0.288 0.000 0.000 -0.000 3/13824 150.0 0.235 0.534 0.269 0.000 0.000 -0.000 3/13824 160.0 0.221 0.503 0.253 0.000 0.000 -0.000 3/13824 170.0 0.208 0.475 0.238 0.000 0.000 -0.000 3/13824 180.0 0.196 0.450 0.225 0.000 0.000 -0.000 3/13824 190.0 0.186 0.427 0.213 0.000 0.000 -0.000 3/13824 200.0 0.177 0.407 0.203 0.000 0.000 -0.000 3/13824 210.0 0.168 0.388 0.193 0.000 0.000 -0.000 3/13824 220.0 0.161 0.372 0.184 0.000 0.000 -0.000 3/13824 230.0 0.154 0.356 0.176 0.000 0.000 -0.000 3/13824 240.0 0.148 0.342 0.169 0.000 0.000 -0.000 3/13824 250.0 0.142 0.329 0.162 0.000 0.000 -0.000 3/13824 260.0 0.136 0.316 0.156 0.000 0.000 -0.000 3/13824 270.0 0.131 0.305 0.150 0.000 0.000 -0.000 3/13824 280.0 0.127 0.295 0.145 0.000 0.000 -0.000 3/13824 290.0 0.122 0.285 0.140 0.000 0.000 -0.000 3/13824 300.0 0.118 0.276 0.136 0.000 0.000 -0.000 3/13824 310.0 0.115 0.267 0.131 0.000 0.000 -0.000 3/13824 320.0 0.111 0.259 0.127 0.000 0.000 -0.000 3/13824 330.0 0.108 0.251 0.123 0.000 0.000 -0.000 3/13824 340.0 0.104 0.244 0.120 0.000 0.000 -0.000 3/13824 350.0 0.102 0.237 0.116 0.000 0.000 -0.000 3/13824 360.0 0.099 0.231 0.113 0.000 0.000 -0.000 3/13824 370.0 0.096 0.225 0.110 0.000 0.000 -0.000 3/13824 380.0 0.094 0.219 0.107 0.000 0.000 -0.000 3/13824 390.0 0.091 0.213 0.104 0.000 0.000 -0.000 3/13824 400.0 0.089 0.208 0.102 0.000 0.000 -0.000 3/13824 410.0 0.087 0.203 0.099 0.000 0.000 -0.000 3/13824 420.0 0.085 0.198 0.097 0.000 0.000 -0.000 3/13824 430.0 0.083 0.194 0.095 0.000 0.000 -0.000 3/13824 440.0 0.081 0.189 0.093 0.000 0.000 -0.000 3/13824 450.0 0.079 0.185 0.091 0.000 0.000 -0.000 3/13824 460.0 0.077 0.181 0.089 0.000 0.000 -0.000 3/13824 470.0 0.076 0.178 0.087 0.000 0.000 -0.000 3/13824 480.0 0.074 0.174 0.085 0.000 0.000 -0.000 3/13824 490.0 0.073 0.170 0.083 0.000 0.000 -0.000 3/13824 500.0 0.071 0.167 0.082 0.000 0.000 -0.000 3/13824 510.0 0.070 0.164 0.080 0.000 0.000 -0.000 3/13824 520.0 0.068 0.161 0.078 0.000 0.000 -0.000 3/13824 530.0 0.067 0.158 0.077 0.000 0.000 -0.000 3/13824 540.0 0.066 0.155 0.076 0.000 0.000 -0.000 3/13824 550.0 0.065 0.152 0.074 0.000 0.000 -0.000 3/13824 560.0 0.064 0.149 0.073 0.000 0.000 -0.000 3/13824 570.0 0.063 0.147 0.072 0.000 0.000 -0.000 3/13824 580.0 0.061 0.144 0.070 0.000 0.000 -0.000 3/13824 590.0 0.060 0.142 0.069 0.000 0.000 -0.000 3/13824 600.0 0.059 0.140 0.068 0.000 0.000 -0.000 3/13824 610.0 0.058 0.137 0.067 0.000 0.000 -0.000 3/13824 620.0 0.057 0.135 0.066 0.000 0.000 -0.000 3/13824 630.0 0.057 0.133 0.065 0.000 0.000 -0.000 3/13824 640.0 0.056 0.131 0.064 0.000 0.000 -0.000 3/13824 650.0 0.055 0.129 0.063 0.000 0.000 -0.000 3/13824 660.0 0.054 0.127 0.062 0.000 0.000 -0.000 3/13824 670.0 0.053 0.125 0.061 0.000 0.000 -0.000 3/13824 680.0 0.052 0.123 0.060 0.000 0.000 -0.000 3/13824 690.0 0.052 0.122 0.059 0.000 0.000 -0.000 3/13824 700.0 0.051 0.120 0.058 0.000 0.000 -0.000 3/13824 710.0 0.050 0.118 0.058 0.000 0.000 -0.000 3/13824 720.0 0.050 0.116 0.057 0.000 0.000 -0.000 3/13824 730.0 0.049 0.115 0.056 0.000 0.000 -0.000 3/13824 740.0 0.048 0.113 0.055 0.000 0.000 -0.000 3/13824 750.0 0.048 0.112 0.054 0.000 0.000 -0.000 3/13824 760.0 0.047 0.110 0.054 0.000 0.000 -0.000 3/13824 770.0 0.046 0.109 0.053 0.000 0.000 -0.000 3/13824 780.0 0.046 0.108 0.052 0.000 0.000 -0.000 3/13824 790.0 0.045 0.106 0.052 0.000 0.000 -0.000 3/13824 800.0 0.045 0.105 0.051 0.000 0.000 -0.000 3/13824 810.0 0.044 0.104 0.050 0.000 0.000 -0.000 3/13824 820.0 0.044 0.102 0.050 0.000 0.000 -0.000 3/13824 830.0 0.043 0.101 0.049 0.000 0.000 -0.000 3/13824 840.0 0.042 0.100 0.049 0.000 0.000 -0.000 3/13824 850.0 0.042 0.099 0.048 0.000 0.000 -0.000 3/13824 860.0 0.041 0.098 0.048 0.000 0.000 -0.000 3/13824 870.0 0.041 0.097 0.047 0.000 0.000 -0.000 3/13824 880.0 0.041 0.095 0.046 0.000 0.000 -0.000 3/13824 890.0 0.040 0.094 0.046 0.000 0.000 -0.000 3/13824 900.0 0.040 0.093 0.045 0.000 0.000 -0.000 3/13824 910.0 0.039 0.092 0.045 0.000 0.000 -0.000 3/13824 920.0 0.039 0.091 0.044 0.000 0.000 -0.000 3/13824 930.0 0.038 0.090 0.044 0.000 0.000 -0.000 3/13824 940.0 0.038 0.089 0.043 0.000 0.000 -0.000 3/13824 950.0 0.038 0.088 0.043 0.000 0.000 -0.000 3/13824 960.0 0.037 0.088 0.043 0.000 0.000 -0.000 3/13824 970.0 0.037 0.087 0.042 0.000 0.000 -0.000 3/13824 980.0 0.036 0.086 0.042 0.000 0.000 -0.000 3/13824 990.0 0.036 0.085 0.041 0.000 0.000 -0.000 3/13824 1000.0 0.036 0.084 0.041 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m466.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:25:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|