----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:13:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.056449230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.576561649999999 Atomic positions (fractional): *1 P 0.49228958467425 0.35386275865162 0.47036880063977 30.974 2 P 0.99228958467425 0.35386275865162 0.02963119936023 30.974 *3 P 0.12233403077033 0.75000000000000 0.81267118172724 30.974 4 P 0.37766596922967 0.25000000000000 0.31267118172724 30.974 5 P 0.00771041532575 0.64613724134838 0.97036880063977 30.974 *6 P 0.25928286536808 0.75000000000000 0.26108338874223 30.974 7 P 0.50771041532575 0.64613724134838 0.52963119936023 30.974 8 P 0.50771041532575 0.85386275865162 0.52963119936023 30.974 9 P 0.24071713463192 0.25000000000000 0.76108338874223 30.974 10 P 0.75928286536808 0.75000000000000 0.23891661125777 30.974 11 P 0.00771041532575 0.85386275865162 0.97036880063977 30.974 12 P 0.49228958467425 0.14613724134838 0.47036880063977 30.974 13 P 0.74071713463192 0.25000000000000 0.73891661125777 30.974 14 P 0.62233403077033 0.75000000000000 0.68732881827276 30.974 15 P 0.87766596922967 0.25000000000000 0.18732881827276 30.974 16 P 0.99228958467425 0.14613724134838 0.02963119936023 30.974 *17 S 0.88665544306340 0.14732270741393 0.74012967668669 32.065 18 S 0.38665544306340 0.14732270741393 0.75987032331331 32.065 19 S 0.11334455693660 0.85267729258607 0.25987032331331 32.065 *20 S 0.82902288842738 0.75000000000000 0.54331363871870 32.065 21 S 0.61334455693660 0.85267729258607 0.24012967668669 32.065 22 S 0.88665544306340 0.35267729258607 0.74012967668669 32.065 23 S 0.67097711157262 0.25000000000000 0.04331363871870 32.065 24 S 0.61334455693660 0.64732270741393 0.24012967668669 32.065 25 S 0.38665544306340 0.35267729258607 0.75987032331331 32.065 26 S 0.32902288842738 0.75000000000000 0.95668636128130 32.065 27 S 0.17097711157262 0.25000000000000 0.45668636128130 32.065 28 S 0.11334455693660 0.64732270741393 0.25987032331331 32.065 *29 I 0.65079506347825 0.96052789670326 0.71778109547644 126.904 30 I 0.34920493652175 0.03947210329674 0.28221890452356 126.904 31 I 0.34920493652175 0.46052789670326 0.28221890452356 126.904 32 I 0.15079506347825 0.96052789670326 0.78221890452356 126.904 33 I 0.15079506347825 0.53947210329674 0.78221890452356 126.904 34 I 0.84920493652175 0.03947210329674 0.21778109547645 126.904 35 I 0.84920493652175 0.46052789670326 0.21778109547645 126.904 36 I 0.65079506347825 0.53947210329674 0.71778109547644 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.056449230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.576561649999999 Atomic positions (fractional): *1 P 0.49228958467425 0.35386275865162 0.47036880063977 30.974 > 1 2 P 0.99228958467425 0.35386275865162 0.02963119936023 30.974 > 2 *3 P 0.12233403077033 0.75000000000000 0.81267118172724 30.974 > 3 4 P 0.37766596922967 0.25000000000000 0.31267118172724 30.974 > 4 5 P 0.00771041532575 0.64613724134838 0.97036880063977 30.974 > 5 *6 P 0.25928286536808 0.75000000000000 0.26108338874223 30.974 > 6 7 P 0.50771041532575 0.64613724134838 0.52963119936023 30.974 > 7 8 P 0.50771041532575 0.85386275865162 0.52963119936023 30.974 > 8 9 P 0.24071713463192 0.25000000000000 0.76108338874223 30.974 > 9 10 P 0.75928286536808 0.75000000000000 0.23891661125777 30.974 > 10 11 P 0.00771041532575 0.85386275865162 0.97036880063977 30.974 > 11 12 P 0.49228958467425 0.14613724134838 0.47036880063977 30.974 > 12 13 P 0.74071713463192 0.25000000000000 0.73891661125777 30.974 > 13 14 P 0.62233403077033 0.75000000000000 0.68732881827276 30.974 > 14 15 P 0.87766596922967 0.25000000000000 0.18732881827276 30.974 > 15 16 P 0.99228958467425 0.14613724134838 0.02963119936023 30.974 > 16 *17 S 0.88665544306340 0.14732270741393 0.74012967668669 32.065 > 17 18 S 0.38665544306340 0.14732270741393 0.75987032331331 32.065 > 18 19 S 0.11334455693660 0.85267729258607 0.25987032331331 32.065 > 19 *20 S 0.82902288842738 0.75000000000000 0.54331363871870 32.065 > 20 21 S 0.61334455693660 0.85267729258607 0.24012967668669 32.065 > 21 22 S 0.88665544306340 0.35267729258607 0.74012967668669 32.065 > 22 23 S 0.67097711157262 0.25000000000000 0.04331363871870 32.065 > 23 24 S 0.61334455693660 0.64732270741393 0.24012967668669 32.065 > 24 25 S 0.38665544306340 0.35267729258607 0.75987032331331 32.065 > 25 26 S 0.32902288842738 0.75000000000000 0.95668636128130 32.065 > 26 27 S 0.17097711157262 0.25000000000000 0.45668636128130 32.065 > 27 28 S 0.11334455693660 0.64732270741393 0.25987032331331 32.065 > 28 *29 I 0.65079506347825 0.96052789670326 0.71778109547644 126.904 > 29 30 I 0.34920493652175 0.03947210329674 0.28221890452356 126.904 > 30 31 I 0.34920493652175 0.46052789670326 0.28221890452356 126.904 > 31 32 I 0.15079506347825 0.96052789670326 0.78221890452356 126.904 > 32 33 I 0.15079506347825 0.53947210329674 0.78221890452356 126.904 > 33 34 I 0.84920493652175 0.03947210329674 0.21778109547645 126.904 > 34 35 I 0.84920493652175 0.46052789670326 0.21778109547645 126.904 > 35 36 I 0.65079506347825 0.53947210329674 0.71778109547644 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.112898460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.153123299999997 Atomic positions (fractional): *1 P 0.24614479233712 0.35386275865162 0.23518440031989 30.974 > 1 2 P 0.74614479233712 0.35386275865162 0.23518440031989 30.974 > 1 3 P 0.24614479233712 0.35386275865162 0.73518440031989 30.974 > 1 4 P 0.74614479233712 0.35386275865162 0.73518440031989 30.974 > 1 5 P 0.49614479233712 0.35386275865162 0.01481559968011 30.974 > 2 6 P 0.99614479233712 0.35386275865162 0.01481559968011 30.974 > 2 7 P 0.49614479233712 0.35386275865162 0.51481559968011 30.974 > 2 8 P 0.99614479233712 0.35386275865162 0.51481559968011 30.974 > 2 *9 P 0.06116701538517 0.75000000000000 0.40633559086362 30.974 > 3 10 P 0.56116701538517 0.75000000000000 0.40633559086362 30.974 > 3 11 P 0.06116701538517 0.75000000000000 0.90633559086362 30.974 > 3 12 P 0.56116701538517 0.75000000000000 0.90633559086362 30.974 > 3 13 P 0.18883298461483 0.25000000000000 0.15633559086362 30.974 > 4 14 P 0.68883298461483 0.25000000000000 0.15633559086362 30.974 > 4 15 P 0.18883298461483 0.25000000000000 0.65633559086362 30.974 > 4 16 P 0.68883298461483 0.25000000000000 0.65633559086362 30.974 > 4 17 P 0.00385520766288 0.64613724134838 0.48518440031989 30.974 > 5 18 P 0.50385520766288 0.64613724134838 0.48518440031989 30.974 > 5 19 P 0.00385520766288 0.64613724134838 0.98518440031989 30.974 > 5 20 P 0.50385520766288 0.64613724134838 0.98518440031989 30.974 > 5 *21 P 0.12964143268404 0.75000000000000 0.13054169437112 30.974 > 6 22 P 0.62964143268404 0.75000000000000 0.13054169437112 30.974 > 6 23 P 0.12964143268404 0.75000000000000 0.63054169437112 30.974 > 6 24 P 0.62964143268404 0.75000000000000 0.63054169437112 30.974 > 6 25 P 0.25385520766288 0.64613724134838 0.26481559968011 30.974 > 7 26 P 0.75385520766288 0.64613724134838 0.26481559968011 30.974 > 7 27 P 0.25385520766288 0.64613724134838 0.76481559968011 30.974 > 7 28 P 0.75385520766288 0.64613724134838 0.76481559968011 30.974 > 7 29 P 0.25385520766288 0.85386275865162 0.26481559968011 30.974 > 8 30 P 0.75385520766288 0.85386275865162 0.26481559968011 30.974 > 8 31 P 0.25385520766288 0.85386275865162 0.76481559968011 30.974 > 8 32 P 0.75385520766288 0.85386275865162 0.76481559968011 30.974 > 8 33 P 0.12035856731596 0.25000000000000 0.38054169437112 30.974 > 9 34 P 0.62035856731596 0.25000000000000 0.38054169437112 30.974 > 9 35 P 0.12035856731596 0.25000000000000 0.88054169437112 30.974 > 9 36 P 0.62035856731596 0.25000000000000 0.88054169437112 30.974 > 9 37 P 0.37964143268404 0.75000000000000 0.11945830562888 30.974 > 10 38 P 0.87964143268404 0.75000000000000 0.11945830562888 30.974 > 10 39 P 0.37964143268404 0.75000000000000 0.61945830562888 30.974 > 10 40 P 0.87964143268404 0.75000000000000 0.61945830562888 30.974 > 10 41 P 0.00385520766288 0.85386275865162 0.48518440031989 30.974 > 11 42 P 0.50385520766288 0.85386275865162 0.48518440031989 30.974 > 11 43 P 0.00385520766288 0.85386275865162 0.98518440031989 30.974 > 11 44 P 0.50385520766288 0.85386275865162 0.98518440031989 30.974 > 11 45 P 0.24614479233712 0.14613724134838 0.23518440031989 30.974 > 12 46 P 0.74614479233712 0.14613724134838 0.23518440031989 30.974 > 12 47 P 0.24614479233712 0.14613724134838 0.73518440031989 30.974 > 12 48 P 0.74614479233712 0.14613724134838 0.73518440031989 30.974 > 12 49 P 0.37035856731596 0.25000000000000 0.36945830562888 30.974 > 13 50 P 0.87035856731596 0.25000000000000 0.36945830562888 30.974 > 13 51 P 0.37035856731596 0.25000000000000 0.86945830562888 30.974 > 13 52 P 0.87035856731596 0.25000000000000 0.86945830562888 30.974 > 13 53 P 0.31116701538517 0.75000000000000 0.34366440913638 30.974 > 14 54 P 0.81116701538517 0.75000000000000 0.34366440913638 30.974 > 14 55 P 0.31116701538517 0.75000000000000 0.84366440913638 30.974 > 14 56 P 0.81116701538517 0.75000000000000 0.84366440913638 30.974 > 14 57 P 0.43883298461483 0.25000000000000 0.09366440913638 30.974 > 15 58 P 0.93883298461483 0.25000000000000 0.09366440913638 30.974 > 15 59 P 0.43883298461483 0.25000000000000 0.59366440913638 30.974 > 15 60 P 0.93883298461483 0.25000000000000 0.59366440913638 30.974 > 15 61 P 0.49614479233712 0.14613724134838 0.01481559968011 30.974 > 16 62 P 0.99614479233712 0.14613724134838 0.01481559968011 30.974 > 16 63 P 0.49614479233712 0.14613724134838 0.51481559968011 30.974 > 16 64 P 0.99614479233712 0.14613724134838 0.51481559968011 30.974 > 16 *65 S 0.44332772153170 0.14732270741393 0.37006483834334 32.065 > 17 66 S 0.94332772153170 0.14732270741393 0.37006483834334 32.065 > 17 67 S 0.44332772153170 0.14732270741393 0.87006483834334 32.065 > 17 68 S 0.94332772153170 0.14732270741393 0.87006483834334 32.065 > 17 69 S 0.19332772153170 0.14732270741393 0.37993516165666 32.065 > 18 70 S 0.69332772153170 0.14732270741393 0.37993516165666 32.065 > 18 71 S 0.19332772153170 0.14732270741393 0.87993516165666 32.065 > 18 72 S 0.69332772153170 0.14732270741393 0.87993516165666 32.065 > 18 73 S 0.05667227846830 0.85267729258607 0.12993516165666 32.065 > 19 74 S 0.55667227846830 0.85267729258607 0.12993516165666 32.065 > 19 75 S 0.05667227846830 0.85267729258607 0.62993516165666 32.065 > 19 76 S 0.55667227846830 0.85267729258607 0.62993516165666 32.065 > 19 *77 S 0.41451144421369 0.75000000000000 0.27165681935935 32.065 > 20 78 S 0.91451144421369 0.75000000000000 0.27165681935935 32.065 > 20 79 S 0.41451144421369 0.75000000000000 0.77165681935935 32.065 > 20 80 S 0.91451144421369 0.75000000000000 0.77165681935935 32.065 > 20 81 S 0.30667227846830 0.85267729258607 0.12006483834334 32.065 > 21 82 S 0.80667227846830 0.85267729258607 0.12006483834334 32.065 > 21 83 S 0.30667227846830 0.85267729258607 0.62006483834334 32.065 > 21 84 S 0.80667227846830 0.85267729258607 0.62006483834334 32.065 > 21 85 S 0.44332772153170 0.35267729258607 0.37006483834334 32.065 > 22 86 S 0.94332772153170 0.35267729258607 0.37006483834334 32.065 > 22 87 S 0.44332772153170 0.35267729258607 0.87006483834334 32.065 > 22 88 S 0.94332772153170 0.35267729258607 0.87006483834334 32.065 > 22 89 S 0.33548855578631 0.25000000000000 0.02165681935935 32.065 > 23 90 S 0.83548855578631 0.25000000000000 0.02165681935935 32.065 > 23 91 S 0.33548855578631 0.25000000000000 0.52165681935935 32.065 > 23 92 S 0.83548855578631 0.25000000000000 0.52165681935935 32.065 > 23 93 S 0.30667227846830 0.64732270741393 0.12006483834334 32.065 > 24 94 S 0.80667227846830 0.64732270741393 0.12006483834334 32.065 > 24 95 S 0.30667227846830 0.64732270741393 0.62006483834334 32.065 > 24 96 S 0.80667227846830 0.64732270741393 0.62006483834334 32.065 > 24 97 S 0.19332772153170 0.35267729258607 0.37993516165666 32.065 > 25 98 S 0.69332772153170 0.35267729258607 0.37993516165666 32.065 > 25 99 S 0.19332772153170 0.35267729258607 0.87993516165666 32.065 > 25 100 S 0.69332772153170 0.35267729258607 0.87993516165666 32.065 > 25 101 S 0.16451144421369 0.75000000000000 0.47834318064065 32.065 > 26 102 S 0.66451144421369 0.75000000000000 0.47834318064065 32.065 > 26 103 S 0.16451144421369 0.75000000000000 0.97834318064065 32.065 > 26 104 S 0.66451144421369 0.75000000000000 0.97834318064065 32.065 > 26 105 S 0.08548855578631 0.25000000000000 0.22834318064065 32.065 > 27 106 S 0.58548855578631 0.25000000000000 0.22834318064065 32.065 > 27 107 S 0.08548855578631 0.25000000000000 0.72834318064065 32.065 > 27 108 S 0.58548855578631 0.25000000000000 0.72834318064065 32.065 > 27 109 S 0.05667227846830 0.64732270741393 0.12993516165666 32.065 > 28 110 S 0.55667227846830 0.64732270741393 0.12993516165666 32.065 > 28 111 S 0.05667227846830 0.64732270741393 0.62993516165666 32.065 > 28 112 S 0.55667227846830 0.64732270741393 0.62993516165666 32.065 > 28 *113 I 0.32539753173912 0.96052789670326 0.35889054773822 126.904 > 29 114 I 0.82539753173912 0.96052789670326 0.35889054773822 126.904 > 29 115 I 0.32539753173912 0.96052789670326 0.85889054773822 126.904 > 29 116 I 0.82539753173912 0.96052789670326 0.85889054773822 126.904 > 29 117 I 0.17460246826088 0.03947210329674 0.14110945226178 126.904 > 30 118 I 0.67460246826088 0.03947210329674 0.14110945226178 126.904 > 30 119 I 0.17460246826088 0.03947210329674 0.64110945226178 126.904 > 30 120 I 0.67460246826088 0.03947210329674 0.64110945226178 126.904 > 30 121 I 0.17460246826088 0.46052789670326 0.14110945226178 126.904 > 31 122 I 0.67460246826088 0.46052789670326 0.14110945226178 126.904 > 31 123 I 0.17460246826088 0.46052789670326 0.64110945226178 126.904 > 31 124 I 0.67460246826088 0.46052789670326 0.64110945226178 126.904 > 31 125 I 0.07539753173912 0.96052789670326 0.39110945226178 126.904 > 32 126 I 0.57539753173912 0.96052789670326 0.39110945226178 126.904 > 32 127 I 0.07539753173912 0.96052789670326 0.89110945226178 126.904 > 32 128 I 0.57539753173912 0.96052789670326 0.89110945226178 126.904 > 32 129 I 0.07539753173912 0.53947210329674 0.39110945226178 126.904 > 33 130 I 0.57539753173912 0.53947210329674 0.39110945226178 126.904 > 33 131 I 0.07539753173912 0.53947210329674 0.89110945226178 126.904 > 33 132 I 0.57539753173912 0.53947210329674 0.89110945226178 126.904 > 33 133 I 0.42460246826088 0.03947210329674 0.10889054773822 126.904 > 34 134 I 0.92460246826088 0.03947210329674 0.10889054773822 126.904 > 34 135 I 0.42460246826088 0.03947210329674 0.60889054773822 126.904 > 34 136 I 0.92460246826088 0.03947210329674 0.60889054773822 126.904 > 34 137 I 0.42460246826088 0.46052789670326 0.10889054773822 126.904 > 35 138 I 0.92460246826088 0.46052789670326 0.10889054773822 126.904 > 35 139 I 0.42460246826088 0.46052789670326 0.60889054773822 126.904 > 35 140 I 0.92460246826088 0.46052789670326 0.60889054773822 126.904 > 35 141 I 0.32539753173912 0.53947210329674 0.35889054773822 126.904 > 36 142 I 0.82539753173912 0.53947210329674 0.35889054773822 126.904 > 36 143 I 0.32539753173912 0.53947210329674 0.85889054773822 126.904 > 36 144 I 0.82539753173912 0.53947210329674 0.85889054773822 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0331840 0.0000000 0.0000000 0.0000000 7.9043002 0.0000000 0.0000000 0.0000000 6.2495596 -------------------------- Born effective charges -------------------------- 1 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 2 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 3 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 4 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 5 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 6 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 7 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 8 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 9 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 10 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 11 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 12 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 13 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 14 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 15 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 16 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 17 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 18 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 19 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 20 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 21 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 22 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 23 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 24 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 25 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 26 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 27 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 28 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 29 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 30 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 31 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 32 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 33 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 34 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 35 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 36 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 12), data: (576, 18) @ (18, 12) |-- (76, 70), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.083 Solver_block: 200 / 560 - Time: 0.938 Solver_block: 300 / 560 - Time: 0.928 Solver_block: 400 / 560 - Time: 0.943 Solver_block: 500 / 560 - Time: 0.933 Solver_block: 560 / 560 - Time: 0.608 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.557 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 12), data: (576, 18) @ (18, 12) |-- (76, 70), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) 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 20:13:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:13:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.056449230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.576561649999999 Atomic positions (fractional): 1 P 0.49228958467425 0.35386275865162 0.47036880063977 30.974 2 P 0.99228958467425 0.35386275865162 0.02963119936023 30.974 3 P 0.12233403077033 0.75000000000000 0.81267118172724 30.974 4 P 0.37766596922967 0.25000000000000 0.31267118172724 30.974 5 P 0.00771041532575 0.64613724134838 0.97036880063977 30.974 6 P 0.25928286536808 0.75000000000000 0.26108338874223 30.974 7 P 0.50771041532575 0.64613724134838 0.52963119936023 30.974 8 P 0.50771041532575 0.85386275865162 0.52963119936023 30.974 9 P 0.24071713463192 0.25000000000000 0.76108338874223 30.974 10 P 0.75928286536808 0.75000000000000 0.23891661125777 30.974 11 P 0.00771041532575 0.85386275865162 0.97036880063977 30.974 12 P 0.49228958467425 0.14613724134838 0.47036880063977 30.974 13 P 0.74071713463192 0.25000000000000 0.73891661125777 30.974 14 P 0.62233403077033 0.75000000000000 0.68732881827276 30.974 15 P 0.87766596922967 0.25000000000000 0.18732881827276 30.974 16 P 0.99228958467425 0.14613724134838 0.02963119936023 30.974 17 S 0.88665544306340 0.14732270741393 0.74012967668669 32.065 18 S 0.38665544306340 0.14732270741393 0.75987032331331 32.065 19 S 0.11334455693660 0.85267729258607 0.25987032331331 32.065 20 S 0.82902288842738 0.75000000000000 0.54331363871870 32.065 21 S 0.61334455693660 0.85267729258607 0.24012967668669 32.065 22 S 0.88665544306340 0.35267729258607 0.74012967668669 32.065 23 S 0.67097711157262 0.25000000000000 0.04331363871870 32.065 24 S 0.61334455693660 0.64732270741393 0.24012967668669 32.065 25 S 0.38665544306340 0.35267729258607 0.75987032331331 32.065 26 S 0.32902288842738 0.75000000000000 0.95668636128130 32.065 27 S 0.17097711157262 0.25000000000000 0.45668636128130 32.065 28 S 0.11334455693660 0.64732270741393 0.25987032331331 32.065 29 I 0.65079506347825 0.96052789670326 0.71778109547644 126.904 30 I 0.34920493652175 0.03947210329674 0.28221890452356 126.904 31 I 0.34920493652175 0.46052789670326 0.28221890452356 126.904 32 I 0.15079506347825 0.96052789670326 0.78221890452356 126.904 33 I 0.15079506347825 0.53947210329674 0.78221890452356 126.904 34 I 0.84920493652175 0.03947210329674 0.21778109547645 126.904 35 I 0.84920493652175 0.46052789670326 0.21778109547645 126.904 36 I 0.65079506347825 0.53947210329674 0.71778109547644 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.112898460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.153123299999997 Atomic positions (fractional): 1 P 0.24614479233712 0.35386275865162 0.23518440031989 30.974 > 1 2 P 0.74614479233712 0.35386275865162 0.23518440031989 30.974 > 1 3 P 0.24614479233712 0.35386275865162 0.73518440031989 30.974 > 1 4 P 0.74614479233712 0.35386275865162 0.73518440031989 30.974 > 1 5 P 0.49614479233712 0.35386275865162 0.01481559968011 30.974 > 5 6 P 0.99614479233712 0.35386275865162 0.01481559968011 30.974 > 5 7 P 0.49614479233712 0.35386275865162 0.51481559968011 30.974 > 5 8 P 0.99614479233712 0.35386275865162 0.51481559968011 30.974 > 5 9 P 0.06116701538517 0.75000000000000 0.40633559086362 30.974 > 9 10 P 0.56116701538517 0.75000000000000 0.40633559086362 30.974 > 9 11 P 0.06116701538517 0.75000000000000 0.90633559086362 30.974 > 9 12 P 0.56116701538517 0.75000000000000 0.90633559086362 30.974 > 9 13 P 0.18883298461483 0.25000000000000 0.15633559086362 30.974 > 13 14 P 0.68883298461483 0.25000000000000 0.15633559086362 30.974 > 13 15 P 0.18883298461483 0.25000000000000 0.65633559086362 30.974 > 13 16 P 0.68883298461483 0.25000000000000 0.65633559086362 30.974 > 13 17 P 0.00385520766288 0.64613724134838 0.48518440031989 30.974 > 17 18 P 0.50385520766288 0.64613724134838 0.48518440031989 30.974 > 17 19 P 0.00385520766288 0.64613724134838 0.98518440031989 30.974 > 17 20 P 0.50385520766288 0.64613724134838 0.98518440031989 30.974 > 17 21 P 0.12964143268404 0.75000000000000 0.13054169437112 30.974 > 21 22 P 0.62964143268404 0.75000000000000 0.13054169437112 30.974 > 21 23 P 0.12964143268404 0.75000000000000 0.63054169437112 30.974 > 21 24 P 0.62964143268404 0.75000000000000 0.63054169437112 30.974 > 21 25 P 0.25385520766288 0.64613724134838 0.26481559968011 30.974 > 25 26 P 0.75385520766288 0.64613724134838 0.26481559968011 30.974 > 25 27 P 0.25385520766288 0.64613724134838 0.76481559968011 30.974 > 25 28 P 0.75385520766288 0.64613724134838 0.76481559968011 30.974 > 25 29 P 0.25385520766288 0.85386275865162 0.26481559968011 30.974 > 29 30 P 0.75385520766288 0.85386275865162 0.26481559968011 30.974 > 29 31 P 0.25385520766288 0.85386275865162 0.76481559968011 30.974 > 29 32 P 0.75385520766288 0.85386275865162 0.76481559968011 30.974 > 29 33 P 0.12035856731596 0.25000000000000 0.38054169437112 30.974 > 33 34 P 0.62035856731596 0.25000000000000 0.38054169437112 30.974 > 33 35 P 0.12035856731596 0.25000000000000 0.88054169437112 30.974 > 33 36 P 0.62035856731596 0.25000000000000 0.88054169437112 30.974 > 33 37 P 0.37964143268404 0.75000000000000 0.11945830562888 30.974 > 37 38 P 0.87964143268404 0.75000000000000 0.11945830562888 30.974 > 37 39 P 0.37964143268404 0.75000000000000 0.61945830562888 30.974 > 37 40 P 0.87964143268404 0.75000000000000 0.61945830562888 30.974 > 37 41 P 0.00385520766288 0.85386275865162 0.48518440031989 30.974 > 41 42 P 0.50385520766288 0.85386275865162 0.48518440031989 30.974 > 41 43 P 0.00385520766288 0.85386275865162 0.98518440031989 30.974 > 41 44 P 0.50385520766288 0.85386275865162 0.98518440031989 30.974 > 41 45 P 0.24614479233712 0.14613724134838 0.23518440031989 30.974 > 45 46 P 0.74614479233712 0.14613724134838 0.23518440031989 30.974 > 45 47 P 0.24614479233712 0.14613724134838 0.73518440031989 30.974 > 45 48 P 0.74614479233712 0.14613724134838 0.73518440031989 30.974 > 45 49 P 0.37035856731596 0.25000000000000 0.36945830562888 30.974 > 49 50 P 0.87035856731596 0.25000000000000 0.36945830562888 30.974 > 49 51 P 0.37035856731596 0.25000000000000 0.86945830562888 30.974 > 49 52 P 0.87035856731596 0.25000000000000 0.86945830562888 30.974 > 49 53 P 0.31116701538517 0.75000000000000 0.34366440913638 30.974 > 53 54 P 0.81116701538517 0.75000000000000 0.34366440913638 30.974 > 53 55 P 0.31116701538517 0.75000000000000 0.84366440913638 30.974 > 53 56 P 0.81116701538517 0.75000000000000 0.84366440913638 30.974 > 53 57 P 0.43883298461483 0.25000000000000 0.09366440913638 30.974 > 57 58 P 0.93883298461483 0.25000000000000 0.09366440913638 30.974 > 57 59 P 0.43883298461483 0.25000000000000 0.59366440913638 30.974 > 57 60 P 0.93883298461483 0.25000000000000 0.59366440913638 30.974 > 57 61 P 0.49614479233712 0.14613724134838 0.01481559968011 30.974 > 61 62 P 0.99614479233712 0.14613724134838 0.01481559968011 30.974 > 61 63 P 0.49614479233712 0.14613724134838 0.51481559968011 30.974 > 61 64 P 0.99614479233712 0.14613724134838 0.51481559968011 30.974 > 61 65 S 0.44332772153170 0.14732270741393 0.37006483834334 32.065 > 65 66 S 0.94332772153170 0.14732270741393 0.37006483834334 32.065 > 65 67 S 0.44332772153170 0.14732270741393 0.87006483834334 32.065 > 65 68 S 0.94332772153170 0.14732270741393 0.87006483834334 32.065 > 65 69 S 0.19332772153170 0.14732270741393 0.37993516165666 32.065 > 69 70 S 0.69332772153170 0.14732270741393 0.37993516165666 32.065 > 69 71 S 0.19332772153170 0.14732270741393 0.87993516165666 32.065 > 69 72 S 0.69332772153170 0.14732270741393 0.87993516165666 32.065 > 69 73 S 0.05667227846830 0.85267729258607 0.12993516165666 32.065 > 73 74 S 0.55667227846830 0.85267729258607 0.12993516165666 32.065 > 73 75 S 0.05667227846830 0.85267729258607 0.62993516165666 32.065 > 73 76 S 0.55667227846830 0.85267729258607 0.62993516165666 32.065 > 73 77 S 0.41451144421369 0.75000000000000 0.27165681935935 32.065 > 77 78 S 0.91451144421369 0.75000000000000 0.27165681935935 32.065 > 77 79 S 0.41451144421369 0.75000000000000 0.77165681935935 32.065 > 77 80 S 0.91451144421369 0.75000000000000 0.77165681935935 32.065 > 77 81 S 0.30667227846830 0.85267729258607 0.12006483834334 32.065 > 81 82 S 0.80667227846830 0.85267729258607 0.12006483834334 32.065 > 81 83 S 0.30667227846830 0.85267729258607 0.62006483834334 32.065 > 81 84 S 0.80667227846830 0.85267729258607 0.62006483834334 32.065 > 81 85 S 0.44332772153170 0.35267729258607 0.37006483834334 32.065 > 85 86 S 0.94332772153170 0.35267729258607 0.37006483834334 32.065 > 85 87 S 0.44332772153170 0.35267729258607 0.87006483834334 32.065 > 85 88 S 0.94332772153170 0.35267729258607 0.87006483834334 32.065 > 85 89 S 0.33548855578631 0.25000000000000 0.02165681935935 32.065 > 89 90 S 0.83548855578631 0.25000000000000 0.02165681935935 32.065 > 89 91 S 0.33548855578631 0.25000000000000 0.52165681935935 32.065 > 89 92 S 0.83548855578631 0.25000000000000 0.52165681935935 32.065 > 89 93 S 0.30667227846830 0.64732270741393 0.12006483834334 32.065 > 93 94 S 0.80667227846830 0.64732270741393 0.12006483834334 32.065 > 93 95 S 0.30667227846830 0.64732270741393 0.62006483834334 32.065 > 93 96 S 0.80667227846830 0.64732270741393 0.62006483834334 32.065 > 93 97 S 0.19332772153170 0.35267729258607 0.37993516165666 32.065 > 97 98 S 0.69332772153170 0.35267729258607 0.37993516165666 32.065 > 97 99 S 0.19332772153170 0.35267729258607 0.87993516165666 32.065 > 97 100 S 0.69332772153170 0.35267729258607 0.87993516165666 32.065 > 97 101 S 0.16451144421369 0.75000000000000 0.47834318064065 32.065 > 101 102 S 0.66451144421369 0.75000000000000 0.47834318064065 32.065 > 101 103 S 0.16451144421369 0.75000000000000 0.97834318064065 32.065 > 101 104 S 0.66451144421369 0.75000000000000 0.97834318064065 32.065 > 101 105 S 0.08548855578631 0.25000000000000 0.22834318064065 32.065 > 105 106 S 0.58548855578631 0.25000000000000 0.22834318064065 32.065 > 105 107 S 0.08548855578631 0.25000000000000 0.72834318064065 32.065 > 105 108 S 0.58548855578631 0.25000000000000 0.72834318064065 32.065 > 105 109 S 0.05667227846830 0.64732270741393 0.12993516165666 32.065 > 109 110 S 0.55667227846830 0.64732270741393 0.12993516165666 32.065 > 109 111 S 0.05667227846830 0.64732270741393 0.62993516165666 32.065 > 109 112 S 0.55667227846830 0.64732270741393 0.62993516165666 32.065 > 109 113 I 0.32539753173912 0.96052789670326 0.35889054773822 126.904 > 113 114 I 0.82539753173912 0.96052789670326 0.35889054773822 126.904 > 113 115 I 0.32539753173912 0.96052789670326 0.85889054773822 126.904 > 113 116 I 0.82539753173912 0.96052789670326 0.85889054773822 126.904 > 113 117 I 0.17460246826088 0.03947210329674 0.14110945226178 126.904 > 117 118 I 0.67460246826088 0.03947210329674 0.14110945226178 126.904 > 117 119 I 0.17460246826088 0.03947210329674 0.64110945226178 126.904 > 117 120 I 0.67460246826088 0.03947210329674 0.64110945226178 126.904 > 117 121 I 0.17460246826088 0.46052789670326 0.14110945226178 126.904 > 121 122 I 0.67460246826088 0.46052789670326 0.14110945226178 126.904 > 121 123 I 0.17460246826088 0.46052789670326 0.64110945226178 126.904 > 121 124 I 0.67460246826088 0.46052789670326 0.64110945226178 126.904 > 121 125 I 0.07539753173912 0.96052789670326 0.39110945226178 126.904 > 125 126 I 0.57539753173912 0.96052789670326 0.39110945226178 126.904 > 125 127 I 0.07539753173912 0.96052789670326 0.89110945226178 126.904 > 125 128 I 0.57539753173912 0.96052789670326 0.89110945226178 126.904 > 125 129 I 0.07539753173912 0.53947210329674 0.39110945226178 126.904 > 129 130 I 0.57539753173912 0.53947210329674 0.39110945226178 126.904 > 129 131 I 0.07539753173912 0.53947210329674 0.89110945226178 126.904 > 129 132 I 0.57539753173912 0.53947210329674 0.89110945226178 126.904 > 129 133 I 0.42460246826088 0.03947210329674 0.10889054773822 126.904 > 133 134 I 0.92460246826088 0.03947210329674 0.10889054773822 126.904 > 133 135 I 0.42460246826088 0.03947210329674 0.60889054773822 126.904 > 133 136 I 0.92460246826088 0.03947210329674 0.60889054773822 126.904 > 133 137 I 0.42460246826088 0.46052789670326 0.10889054773822 126.904 > 137 138 I 0.92460246826088 0.46052789670326 0.10889054773822 126.904 > 137 139 I 0.42460246826088 0.46052789670326 0.60889054773822 126.904 > 137 140 I 0.92460246826088 0.46052789670326 0.60889054773822 126.904 > 137 141 I 0.32539753173912 0.53947210329674 0.35889054773822 126.904 > 141 142 I 0.82539753173912 0.53947210329674 0.35889054773822 126.904 > 141 143 I 0.32539753173912 0.53947210329674 0.85889054773822 126.904 > 141 144 I 0.82539753173912 0.53947210329674 0.85889054773822 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0331840 0.0000000 0.0000000 0.0000000 7.9043002 0.0000000 0.0000000 0.0000000 6.2495596 -------------------------- Born effective charges -------------------------- 1 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 2 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 3 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 4 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 5 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 6 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 7 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 8 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 9 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 10 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 11 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 12 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 13 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 14 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 15 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 16 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 17 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 18 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 19 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 20 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 21 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 22 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 23 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 24 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 25 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 26 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 27 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 28 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 29 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 30 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 31 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 32 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 33 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 34 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 35 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 36 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 20:14:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:14:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.056449230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.576561649999999 Atomic positions (fractional): 1 P 0.49228958467425 0.35386275865162 0.47036880063977 30.974 2 P 0.99228958467425 0.35386275865162 0.02963119936023 30.974 3 P 0.12233403077033 0.75000000000000 0.81267118172724 30.974 4 P 0.37766596922967 0.25000000000000 0.31267118172724 30.974 5 P 0.00771041532575 0.64613724134838 0.97036880063977 30.974 6 P 0.25928286536808 0.75000000000000 0.26108338874223 30.974 7 P 0.50771041532575 0.64613724134838 0.52963119936023 30.974 8 P 0.50771041532575 0.85386275865162 0.52963119936023 30.974 9 P 0.24071713463192 0.25000000000000 0.76108338874223 30.974 10 P 0.75928286536808 0.75000000000000 0.23891661125777 30.974 11 P 0.00771041532575 0.85386275865162 0.97036880063977 30.974 12 P 0.49228958467425 0.14613724134838 0.47036880063977 30.974 13 P 0.74071713463192 0.25000000000000 0.73891661125777 30.974 14 P 0.62233403077033 0.75000000000000 0.68732881827276 30.974 15 P 0.87766596922967 0.25000000000000 0.18732881827276 30.974 16 P 0.99228958467425 0.14613724134838 0.02963119936023 30.974 17 S 0.88665544306340 0.14732270741393 0.74012967668669 32.065 18 S 0.38665544306340 0.14732270741393 0.75987032331331 32.065 19 S 0.11334455693660 0.85267729258607 0.25987032331331 32.065 20 S 0.82902288842738 0.75000000000000 0.54331363871870 32.065 21 S 0.61334455693660 0.85267729258607 0.24012967668669 32.065 22 S 0.88665544306340 0.35267729258607 0.74012967668669 32.065 23 S 0.67097711157262 0.25000000000000 0.04331363871870 32.065 24 S 0.61334455693660 0.64732270741393 0.24012967668669 32.065 25 S 0.38665544306340 0.35267729258607 0.75987032331331 32.065 26 S 0.32902288842738 0.75000000000000 0.95668636128130 32.065 27 S 0.17097711157262 0.25000000000000 0.45668636128130 32.065 28 S 0.11334455693660 0.64732270741393 0.25987032331331 32.065 29 I 0.65079506347825 0.96052789670326 0.71778109547644 126.904 30 I 0.34920493652175 0.03947210329674 0.28221890452356 126.904 31 I 0.34920493652175 0.46052789670326 0.28221890452356 126.904 32 I 0.15079506347825 0.96052789670326 0.78221890452356 126.904 33 I 0.15079506347825 0.53947210329674 0.78221890452356 126.904 34 I 0.84920493652175 0.03947210329674 0.21778109547645 126.904 35 I 0.84920493652175 0.46052789670326 0.21778109547645 126.904 36 I 0.65079506347825 0.53947210329674 0.71778109547644 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.112898460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.272478789999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.153123299999997 Atomic positions (fractional): 1 P 0.24614479233712 0.35386275865162 0.23518440031989 30.974 > 1 2 P 0.74614479233712 0.35386275865162 0.23518440031989 30.974 > 1 3 P 0.24614479233712 0.35386275865162 0.73518440031989 30.974 > 1 4 P 0.74614479233712 0.35386275865162 0.73518440031989 30.974 > 1 5 P 0.49614479233712 0.35386275865162 0.01481559968011 30.974 > 5 6 P 0.99614479233712 0.35386275865162 0.01481559968011 30.974 > 5 7 P 0.49614479233712 0.35386275865162 0.51481559968011 30.974 > 5 8 P 0.99614479233712 0.35386275865162 0.51481559968011 30.974 > 5 9 P 0.06116701538517 0.75000000000000 0.40633559086362 30.974 > 9 10 P 0.56116701538517 0.75000000000000 0.40633559086362 30.974 > 9 11 P 0.06116701538517 0.75000000000000 0.90633559086362 30.974 > 9 12 P 0.56116701538517 0.75000000000000 0.90633559086362 30.974 > 9 13 P 0.18883298461483 0.25000000000000 0.15633559086362 30.974 > 13 14 P 0.68883298461483 0.25000000000000 0.15633559086362 30.974 > 13 15 P 0.18883298461483 0.25000000000000 0.65633559086362 30.974 > 13 16 P 0.68883298461483 0.25000000000000 0.65633559086362 30.974 > 13 17 P 0.00385520766288 0.64613724134838 0.48518440031989 30.974 > 17 18 P 0.50385520766288 0.64613724134838 0.48518440031989 30.974 > 17 19 P 0.00385520766288 0.64613724134838 0.98518440031989 30.974 > 17 20 P 0.50385520766288 0.64613724134838 0.98518440031989 30.974 > 17 21 P 0.12964143268404 0.75000000000000 0.13054169437112 30.974 > 21 22 P 0.62964143268404 0.75000000000000 0.13054169437112 30.974 > 21 23 P 0.12964143268404 0.75000000000000 0.63054169437112 30.974 > 21 24 P 0.62964143268404 0.75000000000000 0.63054169437112 30.974 > 21 25 P 0.25385520766288 0.64613724134838 0.26481559968011 30.974 > 25 26 P 0.75385520766288 0.64613724134838 0.26481559968011 30.974 > 25 27 P 0.25385520766288 0.64613724134838 0.76481559968011 30.974 > 25 28 P 0.75385520766288 0.64613724134838 0.76481559968011 30.974 > 25 29 P 0.25385520766288 0.85386275865162 0.26481559968011 30.974 > 29 30 P 0.75385520766288 0.85386275865162 0.26481559968011 30.974 > 29 31 P 0.25385520766288 0.85386275865162 0.76481559968011 30.974 > 29 32 P 0.75385520766288 0.85386275865162 0.76481559968011 30.974 > 29 33 P 0.12035856731596 0.25000000000000 0.38054169437112 30.974 > 33 34 P 0.62035856731596 0.25000000000000 0.38054169437112 30.974 > 33 35 P 0.12035856731596 0.25000000000000 0.88054169437112 30.974 > 33 36 P 0.62035856731596 0.25000000000000 0.88054169437112 30.974 > 33 37 P 0.37964143268404 0.75000000000000 0.11945830562888 30.974 > 37 38 P 0.87964143268404 0.75000000000000 0.11945830562888 30.974 > 37 39 P 0.37964143268404 0.75000000000000 0.61945830562888 30.974 > 37 40 P 0.87964143268404 0.75000000000000 0.61945830562888 30.974 > 37 41 P 0.00385520766288 0.85386275865162 0.48518440031989 30.974 > 41 42 P 0.50385520766288 0.85386275865162 0.48518440031989 30.974 > 41 43 P 0.00385520766288 0.85386275865162 0.98518440031989 30.974 > 41 44 P 0.50385520766288 0.85386275865162 0.98518440031989 30.974 > 41 45 P 0.24614479233712 0.14613724134838 0.23518440031989 30.974 > 45 46 P 0.74614479233712 0.14613724134838 0.23518440031989 30.974 > 45 47 P 0.24614479233712 0.14613724134838 0.73518440031989 30.974 > 45 48 P 0.74614479233712 0.14613724134838 0.73518440031989 30.974 > 45 49 P 0.37035856731596 0.25000000000000 0.36945830562888 30.974 > 49 50 P 0.87035856731596 0.25000000000000 0.36945830562888 30.974 > 49 51 P 0.37035856731596 0.25000000000000 0.86945830562888 30.974 > 49 52 P 0.87035856731596 0.25000000000000 0.86945830562888 30.974 > 49 53 P 0.31116701538517 0.75000000000000 0.34366440913638 30.974 > 53 54 P 0.81116701538517 0.75000000000000 0.34366440913638 30.974 > 53 55 P 0.31116701538517 0.75000000000000 0.84366440913638 30.974 > 53 56 P 0.81116701538517 0.75000000000000 0.84366440913638 30.974 > 53 57 P 0.43883298461483 0.25000000000000 0.09366440913638 30.974 > 57 58 P 0.93883298461483 0.25000000000000 0.09366440913638 30.974 > 57 59 P 0.43883298461483 0.25000000000000 0.59366440913638 30.974 > 57 60 P 0.93883298461483 0.25000000000000 0.59366440913638 30.974 > 57 61 P 0.49614479233712 0.14613724134838 0.01481559968011 30.974 > 61 62 P 0.99614479233712 0.14613724134838 0.01481559968011 30.974 > 61 63 P 0.49614479233712 0.14613724134838 0.51481559968011 30.974 > 61 64 P 0.99614479233712 0.14613724134838 0.51481559968011 30.974 > 61 65 S 0.44332772153170 0.14732270741393 0.37006483834334 32.065 > 65 66 S 0.94332772153170 0.14732270741393 0.37006483834334 32.065 > 65 67 S 0.44332772153170 0.14732270741393 0.87006483834334 32.065 > 65 68 S 0.94332772153170 0.14732270741393 0.87006483834334 32.065 > 65 69 S 0.19332772153170 0.14732270741393 0.37993516165666 32.065 > 69 70 S 0.69332772153170 0.14732270741393 0.37993516165666 32.065 > 69 71 S 0.19332772153170 0.14732270741393 0.87993516165666 32.065 > 69 72 S 0.69332772153170 0.14732270741393 0.87993516165666 32.065 > 69 73 S 0.05667227846830 0.85267729258607 0.12993516165666 32.065 > 73 74 S 0.55667227846830 0.85267729258607 0.12993516165666 32.065 > 73 75 S 0.05667227846830 0.85267729258607 0.62993516165666 32.065 > 73 76 S 0.55667227846830 0.85267729258607 0.62993516165666 32.065 > 73 77 S 0.41451144421369 0.75000000000000 0.27165681935935 32.065 > 77 78 S 0.91451144421369 0.75000000000000 0.27165681935935 32.065 > 77 79 S 0.41451144421369 0.75000000000000 0.77165681935935 32.065 > 77 80 S 0.91451144421369 0.75000000000000 0.77165681935935 32.065 > 77 81 S 0.30667227846830 0.85267729258607 0.12006483834334 32.065 > 81 82 S 0.80667227846830 0.85267729258607 0.12006483834334 32.065 > 81 83 S 0.30667227846830 0.85267729258607 0.62006483834334 32.065 > 81 84 S 0.80667227846830 0.85267729258607 0.62006483834334 32.065 > 81 85 S 0.44332772153170 0.35267729258607 0.37006483834334 32.065 > 85 86 S 0.94332772153170 0.35267729258607 0.37006483834334 32.065 > 85 87 S 0.44332772153170 0.35267729258607 0.87006483834334 32.065 > 85 88 S 0.94332772153170 0.35267729258607 0.87006483834334 32.065 > 85 89 S 0.33548855578631 0.25000000000000 0.02165681935935 32.065 > 89 90 S 0.83548855578631 0.25000000000000 0.02165681935935 32.065 > 89 91 S 0.33548855578631 0.25000000000000 0.52165681935935 32.065 > 89 92 S 0.83548855578631 0.25000000000000 0.52165681935935 32.065 > 89 93 S 0.30667227846830 0.64732270741393 0.12006483834334 32.065 > 93 94 S 0.80667227846830 0.64732270741393 0.12006483834334 32.065 > 93 95 S 0.30667227846830 0.64732270741393 0.62006483834334 32.065 > 93 96 S 0.80667227846830 0.64732270741393 0.62006483834334 32.065 > 93 97 S 0.19332772153170 0.35267729258607 0.37993516165666 32.065 > 97 98 S 0.69332772153170 0.35267729258607 0.37993516165666 32.065 > 97 99 S 0.19332772153170 0.35267729258607 0.87993516165666 32.065 > 97 100 S 0.69332772153170 0.35267729258607 0.87993516165666 32.065 > 97 101 S 0.16451144421369 0.75000000000000 0.47834318064065 32.065 > 101 102 S 0.66451144421369 0.75000000000000 0.47834318064065 32.065 > 101 103 S 0.16451144421369 0.75000000000000 0.97834318064065 32.065 > 101 104 S 0.66451144421369 0.75000000000000 0.97834318064065 32.065 > 101 105 S 0.08548855578631 0.25000000000000 0.22834318064065 32.065 > 105 106 S 0.58548855578631 0.25000000000000 0.22834318064065 32.065 > 105 107 S 0.08548855578631 0.25000000000000 0.72834318064065 32.065 > 105 108 S 0.58548855578631 0.25000000000000 0.72834318064065 32.065 > 105 109 S 0.05667227846830 0.64732270741393 0.12993516165666 32.065 > 109 110 S 0.55667227846830 0.64732270741393 0.12993516165666 32.065 > 109 111 S 0.05667227846830 0.64732270741393 0.62993516165666 32.065 > 109 112 S 0.55667227846830 0.64732270741393 0.62993516165666 32.065 > 109 113 I 0.32539753173912 0.96052789670326 0.35889054773822 126.904 > 113 114 I 0.82539753173912 0.96052789670326 0.35889054773822 126.904 > 113 115 I 0.32539753173912 0.96052789670326 0.85889054773822 126.904 > 113 116 I 0.82539753173912 0.96052789670326 0.85889054773822 126.904 > 113 117 I 0.17460246826088 0.03947210329674 0.14110945226178 126.904 > 117 118 I 0.67460246826088 0.03947210329674 0.14110945226178 126.904 > 117 119 I 0.17460246826088 0.03947210329674 0.64110945226178 126.904 > 117 120 I 0.67460246826088 0.03947210329674 0.64110945226178 126.904 > 117 121 I 0.17460246826088 0.46052789670326 0.14110945226178 126.904 > 121 122 I 0.67460246826088 0.46052789670326 0.14110945226178 126.904 > 121 123 I 0.17460246826088 0.46052789670326 0.64110945226178 126.904 > 121 124 I 0.67460246826088 0.46052789670326 0.64110945226178 126.904 > 121 125 I 0.07539753173912 0.96052789670326 0.39110945226178 126.904 > 125 126 I 0.57539753173912 0.96052789670326 0.39110945226178 126.904 > 125 127 I 0.07539753173912 0.96052789670326 0.89110945226178 126.904 > 125 128 I 0.57539753173912 0.96052789670326 0.89110945226178 126.904 > 125 129 I 0.07539753173912 0.53947210329674 0.39110945226178 126.904 > 129 130 I 0.57539753173912 0.53947210329674 0.39110945226178 126.904 > 129 131 I 0.07539753173912 0.53947210329674 0.89110945226178 126.904 > 129 132 I 0.57539753173912 0.53947210329674 0.89110945226178 126.904 > 129 133 I 0.42460246826088 0.03947210329674 0.10889054773822 126.904 > 133 134 I 0.92460246826088 0.03947210329674 0.10889054773822 126.904 > 133 135 I 0.42460246826088 0.03947210329674 0.60889054773822 126.904 > 133 136 I 0.92460246826088 0.03947210329674 0.60889054773822 126.904 > 133 137 I 0.42460246826088 0.46052789670326 0.10889054773822 126.904 > 137 138 I 0.92460246826088 0.46052789670326 0.10889054773822 126.904 > 137 139 I 0.42460246826088 0.46052789670326 0.60889054773822 126.904 > 137 140 I 0.92460246826088 0.46052789670326 0.60889054773822 126.904 > 137 141 I 0.32539753173912 0.53947210329674 0.35889054773822 126.904 > 141 142 I 0.82539753173912 0.53947210329674 0.35889054773822 126.904 > 141 143 I 0.32539753173912 0.53947210329674 0.85889054773822 126.904 > 141 144 I 0.82539753173912 0.53947210329674 0.85889054773822 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0331840 0.0000000 0.0000000 0.0000000 7.9043002 0.0000000 0.0000000 0.0000000 6.2495596 -------------------------- Born effective charges -------------------------- 1 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 2 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 3 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 4 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 5 P 0.9786024 -0.0572501 -0.1777804 -0.1168337 1.3518389 1.0267845 -0.2376677 0.7526487 1.2658509 6 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 7 P 0.9786024 -0.0572501 0.1777804 -0.1168337 1.3518389 -1.0267845 0.2376677 -0.7526487 1.2658509 8 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 9 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 10 P 1.0095016 -0.0000000 0.1002546 0.0000000 1.9973650 0.0000000 -0.0588271 0.0000000 1.1013473 11 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 12 P 0.9786024 0.0572501 0.1777804 0.1168337 1.3518389 1.0267845 0.2376677 0.7526487 1.2658509 13 P 1.0095016 -0.0000000 -0.1002546 0.0000000 1.9973650 0.0000000 0.0588271 0.0000000 1.1013473 14 P 0.4046712 -0.0000000 -0.6116921 0.0000000 0.6603446 0.0000000 -0.2554304 0.0000000 0.0804367 15 P 0.4046712 -0.0000000 0.6116921 0.0000000 0.6603446 0.0000000 0.2554304 0.0000000 0.0804367 16 P 0.9786024 0.0572501 -0.1777804 0.1168337 1.3518389 -1.0267845 -0.2376677 -0.7526487 1.2658509 17 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 18 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 19 S -0.8969007 0.0442724 -0.3508975 0.4170403 -1.0328356 0.6735213 -0.4107477 0.0933452 -0.9060901 20 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 21 S -0.8969007 0.0442724 0.3508975 0.4170403 -1.0328356 -0.6735213 0.4107477 -0.0933452 -0.9060901 22 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 23 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 24 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 25 S -0.8969007 -0.0442724 0.3508975 -0.4170403 -1.0328356 0.6735213 0.4107477 0.0933452 -0.9060901 26 S -0.5928433 -0.0000000 0.1360729 0.0000000 -0.6605772 0.0000000 -0.0195149 0.0000000 -0.7123756 27 S -0.5928433 -0.0000000 -0.1360729 0.0000000 -0.6605772 0.0000000 0.0195149 0.0000000 -0.7123756 28 S -0.8969007 -0.0442724 -0.3508975 -0.4170403 -1.0328356 -0.6735213 -0.4107477 -0.0933452 -0.9060901 29 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 30 I -0.4923664 -0.0094921 -0.0898781 -0.3202113 -1.3175695 -0.1800408 -0.3270213 -0.2884455 -0.5944649 31 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 32 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 33 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 34 I -0.4923664 -0.0094921 0.0898781 -0.3202113 -1.3175695 0.1800408 0.3270213 0.2884455 -0.5944649 35 I -0.4923664 0.0094921 0.0898781 0.3202113 -1.3175695 -0.1800408 0.3270213 -0.2884455 -0.5944649 36 I -0.4923664 0.0094921 -0.0898781 0.3202113 -1.3175695 0.1800408 -0.3270213 0.2884455 -0.5944649 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 8 ] 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: 0.42, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 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 0.583 ( 0.000 0.000 0.000) 0.000 0.659 ( 0.000 0.000 0.000) 0.000 0.693 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 6.529 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 8.563 ( 0.000 0.000 0.000) 0.000 8.611 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 8.963 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 9.227 ( 0.000 0.000 0.000) 0.000 9.243 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.598 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 0.000) 0.000 11.279 ( 0.000 0.000 0.000) 0.000 11.401 ( 0.000 0.000 0.000) 0.000 11.427 ( 0.000 0.000 0.000) 0.000 11.536 ( 0.000 0.000 0.000) 0.000 11.544 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.560 ( 0.000 0.000 0.000) 0.000 11.594 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.626 ( 0.000 0.000 0.000) 0.000 11.626 ( 0.000 0.000 0.000) 0.000 11.633 ( 0.000 0.000 0.000) 0.000 11.641 ( 0.000 0.000 0.000) 0.000 11.659 ( 0.000 0.000 0.000) 0.000 11.688 ( 0.000 0.000 0.000) 0.000 11.743 ( 0.000 0.000 0.000) 0.000 12.235 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.147 ( 0.000 0.000 0.000) 0.000 13.204 ( 0.000 0.000 0.000) 0.000 13.242 ( 0.000 0.000 0.000) 0.000 13.250 ( 0.000 0.000 0.000) 0.000 13.262 ( 0.000 0.000 0.000) 0.000 13.358 ( 0.000 0.000 0.000) 0.000 13.360 ( 0.000 0.000 0.000) 0.000 14.156 ( 0.000 0.000 0.000) 0.000 14.159 ( 0.000 0.000 0.000) 0.000 14.172 ( 0.000 0.000 0.000) 0.000 14.186 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 14.167 0.000 0.000) 14.167 0.291 ( 14.896 0.000 0.000) 14.896 0.376 ( 19.504 0.000 0.000) 19.504 0.565 ( -1.357 0.000 0.000) 1.357 0.647 ( -1.161 0.000 0.000) 1.161 0.700 ( -0.283 0.000 0.000) 0.283 0.743 ( 3.350 0.000 0.000) 3.350 0.827 ( -4.987 0.000 0.000) 4.987 0.847 ( 0.019 0.000 0.000) 0.019 0.886 ( -0.925 0.000 0.000) 0.925 0.894 ( -0.970 0.000 0.000) 0.970 1.003 ( 2.366 0.000 0.000) 2.366 1.101 ( 8.112 0.000 0.000) 8.112 1.134 ( -0.626 0.000 0.000) 0.626 1.158 ( -2.022 0.000 0.000) 2.022 1.201 ( 2.630 0.000 0.000) 2.630 1.271 ( 2.467 0.000 0.000) 2.467 1.424 ( -4.372 0.000 0.000) 4.372 1.426 ( 0.327 0.000 0.000) 0.327 1.521 ( 1.593 0.000 0.000) 1.593 1.521 ( -0.584 0.000 0.000) 0.584 1.559 ( -2.231 0.000 0.000) 2.231 1.577 ( 1.859 0.000 0.000) 1.859 1.632 ( 0.136 0.000 0.000) 0.136 1.743 ( 0.123 0.000 0.000) 0.123 1.758 ( -0.656 0.000 0.000) 0.656 1.834 ( 1.720 0.000 0.000) 1.720 1.950 ( -0.474 0.000 0.000) 0.474 1.960 ( 2.563 0.000 0.000) 2.563 2.048 ( 4.372 0.000 0.000) 4.372 2.303 ( -2.642 0.000 0.000) 2.642 2.371 ( -2.556 0.000 0.000) 2.556 2.427 ( -2.421 0.000 0.000) 2.421 2.509 ( -3.097 0.000 0.000) 3.097 2.544 ( -3.573 0.000 0.000) 3.573 2.550 ( -3.554 0.000 0.000) 3.554 3.047 ( 1.215 0.000 0.000) 1.215 3.099 ( 0.720 0.000 0.000) 0.720 3.147 ( 0.669 0.000 0.000) 0.669 3.197 ( 0.052 0.000 0.000) 0.052 3.367 ( 1.254 0.000 0.000) 1.254 3.450 ( -0.049 0.000 0.000) 0.049 3.453 ( 0.962 0.000 0.000) 0.962 3.498 ( -0.680 0.000 0.000) 0.680 3.529 ( -1.634 0.000 0.000) 1.634 3.572 ( -1.279 0.000 0.000) 1.279 3.643 ( 0.075 0.000 0.000) 0.075 3.661 ( -0.263 0.000 0.000) 0.263 5.724 ( 1.971 0.000 0.000) 1.971 5.797 ( 1.778 0.000 0.000) 1.778 5.907 ( -0.970 0.000 0.000) 0.970 5.986 ( -1.450 0.000 0.000) 1.450 6.538 ( 0.861 0.000 0.000) 0.861 6.626 ( -1.145 0.000 0.000) 1.145 6.630 ( 0.503 0.000 0.000) 0.503 6.695 ( 0.118 0.000 0.000) 0.118 7.127 ( 0.371 0.000 0.000) 0.371 7.153 ( -0.119 0.000 0.000) 0.119 7.170 ( 0.065 0.000 0.000) 0.065 7.171 ( 0.091 0.000 0.000) 0.091 8.586 ( 2.389 0.000 0.000) 2.389 8.642 ( 3.033 0.000 0.000) 3.033 8.768 ( 0.064 0.000 0.000) 0.064 8.781 ( -0.168 0.000 0.000) 0.168 8.855 ( -4.189 0.000 0.000) 4.189 8.891 ( -0.033 0.000 0.000) 0.033 8.910 ( -0.218 0.000 0.000) 0.218 8.993 ( -0.048 0.000 0.000) 0.048 9.165 ( -0.155 0.000 0.000) 0.155 9.219 ( -0.873 0.000 0.000) 0.873 9.247 ( 0.843 0.000 0.000) 0.843 9.306 ( 1.354 0.000 0.000) 1.354 9.603 ( 0.569 0.000 0.000) 0.569 9.665 ( -1.521 0.000 0.000) 1.521 9.688 ( -1.245 0.000 0.000) 1.245 9.759 ( -1.637 0.000 0.000) 1.637 11.285 ( 0.630 0.000 0.000) 0.630 11.381 ( -1.524 0.000 0.000) 1.524 11.445 ( 1.219 0.000 0.000) 1.219 11.526 ( -1.008 0.000 0.000) 1.008 11.558 ( 0.498 0.000 0.000) 0.498 11.561 ( 0.092 0.000 0.000) 0.092 11.592 ( -0.244 0.000 0.000) 0.244 11.598 ( 0.597 0.000 0.000) 0.597 11.599 ( -0.304 0.000 0.000) 0.304 11.634 ( 0.745 0.000 0.000) 0.745 11.635 ( 0.243 0.000 0.000) 0.243 11.642 ( 0.053 0.000 0.000) 0.053 11.658 ( -0.169 0.000 0.000) 0.169 11.683 ( -0.576 0.000 0.000) 0.576 11.687 ( -0.094 0.000 0.000) 0.094 11.735 ( -0.826 0.000 0.000) 0.826 12.235 ( -0.062 0.000 0.000) 0.062 12.248 ( -0.283 0.000 0.000) 0.283 12.325 ( -0.160 0.000 0.000) 0.160 12.339 ( -0.502 0.000 0.000) 0.502 13.152 ( 0.788 0.000 0.000) 0.788 13.155 ( 0.820 0.000 0.000) 0.820 13.215 ( 1.124 0.000 0.000) 1.124 13.244 ( -0.736 0.000 0.000) 0.736 13.250 ( 0.918 0.000 0.000) 0.918 13.254 ( -0.813 0.000 0.000) 0.813 13.348 ( -1.063 0.000 0.000) 1.063 13.353 ( -0.797 0.000 0.000) 0.797 14.164 ( 0.540 0.000 0.000) 0.540 14.173 ( 0.044 0.000 0.000) 0.044 14.176 ( 0.001 0.000 0.000) 0.001 14.187 ( 0.096 0.000 0.000) 0.096 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 7.947 0.000 0.000) 7.947 0.536 ( 11.564 0.000 0.000) 11.564 0.549 ( -0.279 0.000 0.000) 0.279 0.626 ( -0.631 0.000 0.000) 0.631 0.668 ( -2.479 0.000 0.000) 2.479 0.690 ( 13.034 0.000 0.000) 13.034 0.772 ( 0.184 0.000 0.000) 0.184 0.805 ( 2.777 0.000 0.000) 2.777 0.842 ( -3.509 0.000 0.000) 3.509 0.863 ( 0.960 0.000 0.000) 0.960 0.897 ( 1.609 0.000 0.000) 1.609 1.020 ( -0.095 0.000 0.000) 0.095 1.092 ( -4.079 0.000 0.000) 4.079 1.104 ( -4.164 0.000 0.000) 4.164 1.258 ( 7.447 0.000 0.000) 7.447 1.260 ( 3.260 0.000 0.000) 3.260 1.316 ( 2.093 0.000 0.000) 2.093 1.350 ( -3.019 0.000 0.000) 3.019 1.438 ( 1.027 0.000 0.000) 1.027 1.499 ( -1.658 0.000 0.000) 1.658 1.528 ( -0.499 0.000 0.000) 0.499 1.548 ( 0.986 0.000 0.000) 0.986 1.620 ( 2.002 0.000 0.000) 2.002 1.631 ( -0.177 0.000 0.000) 0.177 1.750 ( 0.068 0.000 0.000) 0.068 1.752 ( 0.752 0.000 0.000) 0.752 1.869 ( 2.004 0.000 0.000) 2.004 1.936 ( -1.181 0.000 0.000) 1.181 2.031 ( 4.987 0.000 0.000) 4.987 2.139 ( 5.127 0.000 0.000) 5.127 2.233 ( -4.845 0.000 0.000) 4.845 2.310 ( -3.938 0.000 0.000) 3.938 2.381 ( -1.805 0.000 0.000) 1.805 2.442 ( -3.444 0.000 0.000) 3.444 2.463 ( -4.978 0.000 0.000) 4.978 2.468 ( -4.500 0.000 0.000) 4.500 3.075 ( 1.693 0.000 0.000) 1.693 3.110 ( 0.211 0.000 0.000) 0.211 3.163 ( 1.036 0.000 0.000) 1.036 3.195 ( -0.338 0.000 0.000) 0.338 3.399 ( 2.163 0.000 0.000) 2.163 3.452 ( 0.316 0.000 0.000) 0.316 3.476 ( 1.478 0.000 0.000) 1.478 3.482 ( -1.040 0.000 0.000) 1.040 3.490 ( -2.453 0.000 0.000) 2.453 3.541 ( -1.897 0.000 0.000) 1.897 3.645 ( 0.151 0.000 0.000) 0.151 3.655 ( -0.379 0.000 0.000) 0.379 5.772 ( 3.087 0.000 0.000) 3.087 5.841 ( 2.862 0.000 0.000) 2.862 5.879 ( -2.131 0.000 0.000) 2.131 5.949 ( -2.535 0.000 0.000) 2.535 6.556 ( 1.068 0.000 0.000) 1.068 6.602 ( -1.403 0.000 0.000) 1.403 6.647 ( 1.310 0.000 0.000) 1.310 6.691 ( -0.592 0.000 0.000) 0.592 7.135 ( 0.475 0.000 0.000) 0.475 7.150 ( -0.271 0.000 0.000) 0.271 7.171 ( 0.108 0.000 0.000) 0.108 7.173 ( 0.060 0.000 0.000) 0.060 8.645 ( 3.724 0.000 0.000) 3.724 8.721 ( 5.367 0.000 0.000) 5.367 8.770 ( 0.123 0.000 0.000) 0.123 8.777 ( -0.242 0.000 0.000) 0.242 8.783 ( -3.684 0.000 0.000) 3.684 8.892 ( 0.165 0.000 0.000) 0.165 8.904 ( -0.381 0.000 0.000) 0.381 8.940 ( -5.036 0.000 0.000) 5.036 9.164 ( -0.019 0.000 0.000) 0.019 9.197 ( -1.476 0.000 0.000) 1.476 9.284 ( 2.822 0.000 0.000) 2.822 9.331 ( 0.979 0.000 0.000) 0.979 9.615 ( 0.438 0.000 0.000) 0.438 9.644 ( -0.041 0.000 0.000) 0.041 9.657 ( -1.954 0.000 0.000) 1.954 9.718 ( -2.632 0.000 0.000) 2.632 11.301 ( 1.117 0.000 0.000) 1.117 11.352 ( -1.554 0.000 0.000) 1.554 11.465 ( 1.035 0.000 0.000) 1.035 11.504 ( -1.208 0.000 0.000) 1.208 11.565 ( 0.339 0.000 0.000) 0.339 11.569 ( 0.732 0.000 0.000) 0.732 11.585 ( -0.551 0.000 0.000) 0.551 11.592 ( -0.463 0.000 0.000) 0.463 11.614 ( 1.019 0.000 0.000) 1.019 11.639 ( 0.021 0.000 0.000) 0.021 11.644 ( 0.152 0.000 0.000) 0.152 11.650 ( 0.858 0.000 0.000) 0.858 11.653 ( -0.296 0.000 0.000) 0.296 11.671 ( -0.615 0.000 0.000) 0.615 11.686 ( 0.087 0.000 0.000) 0.087 11.715 ( -1.226 0.000 0.000) 1.226 12.234 ( 0.022 0.000 0.000) 0.022 12.242 ( -0.356 0.000 0.000) 0.356 12.322 ( -0.124 0.000 0.000) 0.124 12.329 ( -0.520 0.000 0.000) 0.520 13.172 ( 1.334 0.000 0.000) 1.334 13.176 ( 1.414 0.000 0.000) 1.414 13.225 ( -1.267 0.000 0.000) 1.267 13.233 ( -1.412 0.000 0.000) 1.412 13.244 ( 1.920 0.000 0.000) 1.920 13.273 ( 1.522 0.000 0.000) 1.522 13.320 ( -1.867 0.000 0.000) 1.867 13.332 ( -1.402 0.000 0.000) 1.402 14.174 ( 0.069 0.000 0.000) 0.069 14.175 ( 0.197 0.000 0.000) 0.197 14.176 ( 0.420 0.000 0.000) 0.420 14.188 ( -0.019 0.000 0.000) 0.019 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.174 0.000 0.000) 0.174 0.548 ( 0.174 0.000 0.000) 0.174 0.633 ( -1.111 0.000 0.000) 1.111 0.633 ( 1.111 0.000 0.000) 1.111 0.713 ( -7.373 0.000 0.000) 7.373 0.713 ( 7.373 0.000 0.000) 7.373 0.832 ( -0.225 0.000 0.000) 0.225 0.832 ( 0.225 0.000 0.000) 0.225 0.838 ( -4.397 0.000 0.000) 4.397 0.838 ( 4.397 0.000 0.000) 4.397 0.994 ( -7.596 0.000 0.000) 7.596 0.994 ( 7.596 0.000 0.000) 7.596 1.025 ( -1.693 0.000 0.000) 1.693 1.025 ( 1.693 0.000 0.000) 1.693 1.309 ( -2.070 0.000 0.000) 2.070 1.309 ( 2.070 0.000 0.000) 2.070 1.334 ( -0.828 0.000 0.000) 0.828 1.334 ( 0.828 0.000 0.000) 0.828 1.465 ( -1.847 0.000 0.000) 1.847 1.465 ( 1.847 0.000 0.000) 1.847 1.544 ( -1.348 0.000 0.000) 1.348 1.544 ( 1.348 0.000 0.000) 1.348 1.632 ( -0.248 0.000 0.000) 0.248 1.632 ( 0.248 0.000 0.000) 0.248 1.759 ( -0.296 0.000 0.000) 0.296 1.759 ( 0.296 0.000 0.000) 0.296 1.906 ( -1.944 0.000 0.000) 1.944 1.906 ( 1.944 0.000 0.000) 1.944 2.133 ( -5.740 0.000 0.000) 5.740 2.133 ( 5.740 0.000 0.000) 5.740 2.230 ( -4.697 0.000 0.000) 4.697 2.230 ( 4.697 0.000 0.000) 4.697 2.386 ( -2.574 0.000 0.000) 2.574 2.386 ( 2.574 0.000 0.000) 2.574 2.413 ( -0.819 0.000 0.000) 0.819 2.413 ( 0.819 0.000 0.000) 0.819 3.102 ( -1.079 0.000 0.000) 1.079 3.102 ( 1.079 0.000 0.000) 1.079 3.183 ( -0.945 0.000 0.000) 0.945 3.183 ( 0.945 0.000 0.000) 0.945 3.443 ( -2.579 0.000 0.000) 2.579 3.443 ( 2.579 0.000 0.000) 2.579 3.463 ( -0.867 0.000 0.000) 0.867 3.463 ( 0.867 0.000 0.000) 0.867 3.507 ( -1.805 0.000 0.000) 1.805 3.507 ( 1.805 0.000 0.000) 1.805 3.649 ( -0.292 0.000 0.000) 0.292 3.649 ( 0.292 0.000 0.000) 0.292 5.830 ( -3.050 0.000 0.000) 3.050 5.830 ( 3.050 0.000 0.000) 3.050 5.896 ( -3.058 0.000 0.000) 3.058 5.896 ( 3.058 0.000 0.000) 3.058 6.577 ( -1.240 0.000 0.000) 1.240 6.577 ( 1.240 0.000 0.000) 1.240 6.673 ( -1.347 0.000 0.000) 1.347 6.673 ( 1.347 0.000 0.000) 1.347 7.144 ( -0.403 0.000 0.000) 0.403 7.144 ( 0.403 0.000 0.000) 0.403 7.173 ( -0.052 0.000 0.000) 0.052 7.173 ( 0.052 0.000 0.000) 0.052 8.715 ( -3.804 0.000 0.000) 3.804 8.715 ( 3.804 0.000 0.000) 3.804 8.773 ( -0.203 0.000 0.000) 0.203 8.773 ( 0.203 0.000 0.000) 0.203 8.831 ( -6.339 0.000 0.000) 6.339 8.831 ( 6.339 0.000 0.000) 6.339 8.897 ( -0.375 0.000 0.000) 0.375 8.897 ( 0.375 0.000 0.000) 0.375 9.172 ( -1.012 0.000 0.000) 1.012 9.172 ( 1.012 0.000 0.000) 1.012 9.328 ( -1.480 0.000 0.000) 1.480 9.328 ( 1.480 0.000 0.000) 1.480 9.626 ( -1.188 0.000 0.000) 1.188 9.626 ( 1.188 0.000 0.000) 1.188 9.670 ( -2.356 0.000 0.000) 2.356 9.670 ( 2.356 0.000 0.000) 2.356 11.325 ( -1.412 0.000 0.000) 1.412 11.325 ( 1.412 0.000 0.000) 1.412 11.484 ( -1.025 0.000 0.000) 1.025 11.484 ( 1.025 0.000 0.000) 1.025 11.573 ( -0.605 0.000 0.000) 0.605 11.573 ( 0.605 0.000 0.000) 0.605 11.582 ( -0.629 0.000 0.000) 0.629 11.582 ( 0.629 0.000 0.000) 0.629 11.632 ( -0.780 0.000 0.000) 0.780 11.632 ( 0.780 0.000 0.000) 0.780 11.648 ( -0.279 0.000 0.000) 0.279 11.648 ( 0.279 0.000 0.000) 0.279 11.662 ( -0.448 0.000 0.000) 0.448 11.662 ( 0.448 0.000 0.000) 0.448 11.694 ( -0.843 0.000 0.000) 0.843 11.694 ( 0.843 0.000 0.000) 0.843 12.236 ( -0.218 0.000 0.000) 0.218 12.236 ( 0.218 0.000 0.000) 0.218 12.322 ( -0.176 0.000 0.000) 0.176 12.322 ( 0.176 0.000 0.000) 0.176 13.199 ( -1.491 0.000 0.000) 1.491 13.199 ( 1.491 0.000 0.000) 1.491 13.204 ( -1.631 0.000 0.000) 1.631 13.204 ( 1.631 0.000 0.000) 1.631 13.282 ( -2.186 0.000 0.000) 2.186 13.282 ( 2.186 0.000 0.000) 2.186 13.303 ( -1.675 0.000 0.000) 1.675 13.303 ( 1.675 0.000 0.000) 1.675 14.175 ( -0.052 0.000 0.000) 0.052 14.175 ( 0.052 0.000 0.000) 0.052 14.185 ( -0.346 0.000 0.000) 0.346 14.185 ( 0.346 0.000 0.000) 0.346 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 11.722 0.000) 11.722 0.330 ( 0.000 15.767 0.000) 15.767 0.464 ( 0.000 -9.604 0.000) 9.604 0.518 ( 0.000 22.763 0.000) 22.763 0.624 ( 0.000 -10.435 0.000) 10.435 0.716 ( 0.000 1.882 0.000) 1.882 0.745 ( 0.000 0.238 0.000) 0.238 0.766 ( 0.000 -0.408 0.000) 0.408 0.832 ( 0.000 -5.874 0.000) 5.874 0.867 ( 0.000 3.953 0.000) 3.953 0.872 ( 0.000 -7.562 0.000) 7.562 0.932 ( 0.000 3.247 0.000) 3.247 1.004 ( 0.000 -7.869 0.000) 7.869 1.054 ( 0.000 -8.997 0.000) 8.997 1.248 ( 0.000 10.886 0.000) 10.886 1.265 ( 0.000 3.416 0.000) 3.416 1.281 ( 0.000 1.894 0.000) 1.894 1.397 ( 0.000 -3.371 0.000) 3.371 1.429 ( 0.000 -1.188 0.000) 1.188 1.453 ( 0.000 -3.360 0.000) 3.360 1.569 ( 0.000 3.040 0.000) 3.040 1.590 ( 0.000 0.520 0.000) 0.520 1.597 ( 0.000 0.574 0.000) 0.574 1.613 ( 0.000 -1.457 0.000) 1.457 1.737 ( 0.000 1.988 0.000) 1.988 1.787 ( 0.000 -2.410 0.000) 2.410 1.808 ( 0.000 3.993 0.000) 3.993 1.904 ( 0.000 -4.409 0.000) 4.409 1.949 ( 0.000 0.979 0.000) 0.979 1.979 ( 0.000 -1.709 0.000) 1.709 2.347 ( 0.000 1.889 0.000) 1.889 2.391 ( 0.000 -1.951 0.000) 1.951 2.475 ( 0.000 2.039 0.000) 2.039 2.519 ( 0.000 -1.851 0.000) 1.851 2.565 ( 0.000 0.781 0.000) 0.781 2.578 ( 0.000 -0.456 0.000) 0.456 3.076 ( 0.000 3.598 0.000) 3.598 3.108 ( 0.000 0.833 0.000) 0.833 3.127 ( 0.000 -0.955 0.000) 0.955 3.156 ( 0.000 -3.512 0.000) 3.512 3.382 ( 0.000 1.992 0.000) 1.992 3.422 ( 0.000 -1.809 0.000) 1.809 3.489 ( 0.000 3.083 0.000) 3.083 3.537 ( 0.000 -1.072 0.000) 1.072 3.539 ( 0.000 3.240 0.000) 3.240 3.592 ( 0.000 0.862 0.000) 0.862 3.612 ( 0.000 -3.100 0.000) 3.100 3.630 ( 0.000 -2.650 0.000) 2.650 5.724 ( 0.000 1.685 0.000) 1.685 5.762 ( 0.000 -1.614 0.000) 1.614 5.922 ( 0.000 0.513 0.000) 0.513 5.934 ( 0.000 -0.532 0.000) 0.532 6.629 ( 0.000 0.240 0.000) 0.240 6.633 ( 0.000 -0.171 0.000) 0.171 6.652 ( 0.000 1.227 0.000) 1.227 6.679 ( 0.000 -1.172 0.000) 1.172 7.140 ( 0.000 0.904 0.000) 0.904 7.158 ( 0.000 0.324 0.000) 0.324 7.160 ( 0.000 -0.881 0.000) 0.881 7.165 ( 0.000 -0.322 0.000) 0.322 8.571 ( 0.000 0.824 0.000) 0.824 8.595 ( 0.000 -1.297 0.000) 1.297 8.801 ( 0.000 1.827 0.000) 1.827 8.854 ( 0.000 -3.100 0.000) 3.100 8.901 ( 0.000 0.841 0.000) 0.841 8.921 ( 0.000 -1.024 0.000) 1.024 8.952 ( 0.000 1.061 0.000) 1.061 8.963 ( 0.000 -0.127 0.000) 0.127 9.189 ( 0.000 1.682 0.000) 1.682 9.225 ( 0.000 -1.570 0.000) 1.570 9.247 ( 0.000 1.531 0.000) 1.531 9.273 ( 0.000 -0.782 0.000) 0.782 9.603 ( 0.000 0.463 0.000) 0.463 9.614 ( 0.000 -0.573 0.000) 0.573 9.721 ( 0.000 1.765 0.000) 1.765 9.758 ( 0.000 -1.524 0.000) 1.524 11.410 ( 0.000 0.696 0.000) 0.696 11.423 ( 0.000 -0.465 0.000) 0.465 11.523 ( 0.000 -0.403 0.000) 0.403 11.525 ( 0.000 -0.488 0.000) 0.488 11.563 ( 0.000 0.838 0.000) 0.838 11.565 ( 0.000 1.138 0.000) 1.138 11.569 ( 0.000 0.300 0.000) 0.300 11.589 ( 0.000 -0.793 0.000) 0.793 11.616 ( 0.000 1.188 0.000) 1.188 11.624 ( 0.000 -0.133 0.000) 0.133 11.625 ( 0.000 -0.071 0.000) 0.071 11.629 ( 0.000 -0.474 0.000) 0.474 11.630 ( 0.000 -0.234 0.000) 0.234 11.645 ( 0.000 -1.270 0.000) 1.270 11.704 ( 0.000 1.225 0.000) 1.225 11.730 ( 0.000 -1.108 0.000) 1.108 12.261 ( 0.000 2.292 0.000) 2.292 12.270 ( 0.000 1.717 0.000) 1.717 12.308 ( 0.000 -1.648 0.000) 1.648 12.313 ( 0.000 -2.290 0.000) 2.290 13.141 ( 0.000 -0.226 0.000) 0.226 13.141 ( 0.000 -0.289 0.000) 0.289 13.218 ( 0.000 1.046 0.000) 1.046 13.236 ( 0.000 -0.568 0.000) 0.568 13.258 ( 0.000 0.502 0.000) 0.502 13.263 ( 0.000 0.016 0.000) 0.016 13.360 ( 0.000 0.171 0.000) 0.171 13.370 ( 0.000 -0.668 0.000) 0.668 14.156 ( 0.000 0.069 0.000) 0.069 14.158 ( 0.000 -0.070 0.000) 0.070 14.176 ( 0.000 0.304 0.000) 0.304 14.183 ( 0.000 -0.311 0.000) 0.311 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 5.845 11.599 0.000) 12.989 0.366 ( 10.810 6.538 0.000) 12.633 0.507 ( 3.926 -5.739 0.000) 6.953 0.611 ( -0.675 -9.443 0.000) 9.467 0.652 ( 9.460 15.411 0.000) 18.082 0.717 ( 0.213 1.954 0.000) 1.966 0.750 ( -0.029 1.417 0.000) 1.417 0.763 ( 1.518 -1.272 0.000) 1.980 0.843 ( 0.630 -3.798 0.000) 3.850 0.844 ( -1.941 3.831 0.000) 4.294 0.902 ( 0.309 -0.770 0.000) 0.829 0.952 ( 3.065 -0.979 0.000) 3.217 0.986 ( -2.059 -8.241 0.000) 8.494 1.076 ( 3.229 -9.729 0.000) 10.251 1.263 ( -0.154 4.215 0.000) 4.218 1.272 ( 2.637 9.310 0.000) 9.676 1.298 ( 1.454 0.933 0.000) 1.728 1.402 ( 0.282 -3.027 0.000) 3.040 1.417 ( -1.638 0.112 0.000) 1.641 1.452 ( -0.157 -3.215 0.000) 3.219 1.570 ( 0.480 2.251 0.000) 2.302 1.571 ( -1.524 1.302 0.000) 2.005 1.595 ( 0.134 0.176 0.000) 0.221 1.612 ( -0.056 -2.119 0.000) 2.119 1.751 ( 1.038 1.673 0.000) 1.968 1.803 ( 1.467 -2.671 0.000) 3.048 1.803 ( -0.504 4.127 0.000) 4.158 1.900 ( -0.413 -4.398 0.000) 4.417 1.978 ( 3.134 1.643 0.000) 3.539 2.021 ( 4.017 -2.226 0.000) 4.593 2.322 ( -2.637 1.704 0.000) 3.140 2.360 ( -3.020 -1.457 0.000) 3.354 2.449 ( -2.644 1.885 0.000) 3.247 2.490 ( -2.975 -1.750 0.000) 3.452 2.536 ( -3.162 0.162 0.000) 3.167 2.544 ( -3.505 -0.431 0.000) 3.531 3.085 ( 0.933 3.358 0.000) 3.486 3.115 ( 0.665 1.011 0.000) 1.210 3.135 ( 0.782 -0.921 0.000) 1.209 3.160 ( 0.349 -3.269 0.000) 3.288 3.391 ( 0.896 1.815 0.000) 2.024 3.429 ( 0.799 -1.844 0.000) 2.010 3.485 ( -0.458 2.740 0.000) 2.778 3.525 ( -1.183 -0.791 0.000) 1.423 3.537 ( -0.300 3.414 0.000) 3.427 3.579 ( -1.245 1.127 0.000) 1.680 3.611 ( -0.071 -3.073 0.000) 3.073 3.626 ( -0.377 -2.872 0.000) 2.897 5.743 ( 1.900 1.631 0.000) 2.504 5.779 ( 1.805 -1.584 0.000) 2.401 5.915 ( -0.769 0.809 0.000) 1.116 5.941 ( 0.022 -1.830 0.000) 1.830 6.604 ( -1.459 2.355 0.000) 2.770 6.631 ( -0.051 -0.428 0.000) 0.431 6.644 ( -0.771 1.583 0.000) 1.761 6.679 ( -0.140 -1.465 0.000) 1.471 7.142 ( 0.215 1.041 0.000) 1.063 7.158 ( -0.063 0.364 0.000) 0.369 7.163 ( 0.176 -0.835 0.000) 0.853 7.166 ( 0.028 -0.354 0.000) 0.355 8.594 ( 2.350 0.909 0.000) 2.520 8.621 ( 2.682 -1.503 0.000) 3.074 8.788 ( -1.226 0.885 0.000) 1.512 8.821 ( -2.843 -2.154 0.000) 3.567 8.862 ( -3.486 3.138 0.000) 4.690 8.891 ( -1.156 -0.320 0.000) 1.200 8.945 ( -0.310 2.211 0.000) 2.233 8.981 ( 0.034 -1.165 0.000) 1.166 9.186 ( -0.024 1.841 0.000) 1.841 9.227 ( 0.521 -1.801 0.000) 1.875 9.247 ( -0.023 2.286 0.000) 2.286 9.290 ( 1.296 -1.517 0.000) 1.995 9.605 ( 0.309 0.333 0.000) 0.454 9.624 ( 0.284 -1.690 0.000) 1.713 9.708 ( -1.378 1.666 0.000) 2.162 9.743 ( -1.567 -1.455 0.000) 2.138 11.398 ( -0.900 1.485 0.000) 1.736 11.419 ( -4.887 6.123 0.000) 7.834 11.430 ( 0.480 -1.328 0.000) 1.412 11.501 ( -2.214 -2.471 0.000) 3.318 11.568 ( 0.324 0.967 0.000) 1.020 11.570 ( 0.242 0.767 0.000) 0.804 11.587 ( 0.451 -0.778 0.000) 0.899 11.589 ( -0.074 -0.667 0.000) 0.671 11.616 ( 0.013 1.262 0.000) 1.262 11.628 ( 0.079 -0.096 0.000) 0.124 11.635 ( 0.351 -0.488 0.000) 0.601 11.636 ( 0.924 0.304 0.000) 0.972 11.644 ( 0.066 -1.127 0.000) 1.129 11.655 ( 1.539 -1.551 0.000) 2.186 11.698 ( -0.644 1.177 0.000) 1.341 11.723 ( -0.771 -1.068 0.000) 1.317 12.259 ( -0.170 2.217 0.000) 2.223 12.268 ( -0.262 1.738 0.000) 1.757 12.306 ( -0.201 -1.679 0.000) 1.691 12.310 ( -0.298 -2.355 0.000) 2.374 13.148 ( 0.781 -0.218 0.000) 0.811 13.149 ( 0.833 -0.301 0.000) 0.886 13.229 ( 1.068 1.010 0.000) 1.470 13.245 ( 0.976 -0.524 0.000) 1.108 13.249 ( -0.938 0.361 0.000) 1.005 13.253 ( -0.969 -0.055 0.000) 0.971 13.352 ( -0.920 0.157 0.000) 0.934 13.356 ( -1.172 -0.079 0.000) 1.175 14.164 ( 0.538 -0.032 0.000) 0.539 14.165 ( 0.616 -0.324 0.000) 0.696 14.176 ( 0.056 0.319 0.000) 0.323 14.184 ( 0.082 -0.326 0.000) 0.336 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 9.041 3.673 0.000) 9.758 0.561 ( 9.445 2.131 0.000) 9.682 0.576 ( 3.097 1.396 0.000) 3.397 0.614 ( 0.925 -2.975 0.000) 3.116 0.707 ( -0.220 1.419 0.000) 1.436 0.708 ( -1.631 3.013 0.000) 3.426 0.779 ( -0.717 -2.571 0.000) 2.669 0.783 ( 0.081 -3.851 0.000) 3.852 0.825 ( 0.439 1.154 0.000) 1.234 0.874 ( -1.629 2.366 0.000) 2.872 0.908 ( 2.957 1.332 0.000) 3.243 0.933 ( -3.163 -7.775 0.000) 8.394 1.016 ( 6.011 4.293 0.000) 7.386 1.184 ( 6.996 -7.291 0.000) 10.104 1.246 ( -2.382 6.088 0.000) 6.538 1.319 ( 0.347 -0.899 0.000) 0.964 1.330 ( 2.955 4.658 0.000) 5.517 1.378 ( -1.887 2.309 0.000) 2.982 1.405 ( 0.116 -2.598 0.000) 2.601 1.439 ( -1.316 -3.701 0.000) 3.928 1.556 ( 0.371 2.594 0.000) 2.621 1.583 ( 0.571 1.835 0.000) 1.922 1.613 ( 1.504 -0.962 0.000) 1.785 1.615 ( 0.484 -2.151 0.000) 2.205 1.769 ( 0.980 2.184 0.000) 2.393 1.793 ( -0.472 4.111 0.000) 4.138 1.833 ( 1.730 -3.157 0.000) 3.600 1.888 ( -0.916 -4.210 0.000) 4.309 2.056 ( 5.151 2.194 0.000) 5.599 2.109 ( 5.214 -2.503 0.000) 5.784 2.253 ( -4.674 1.745 0.000) 4.989 2.291 ( -4.288 -1.638 0.000) 4.590 2.396 ( -2.325 1.328 0.000) 2.678 2.427 ( -3.144 -1.372 0.000) 3.430 2.460 ( -4.645 -0.069 0.000) 4.645 2.463 ( -4.648 -0.298 0.000) 4.658 3.106 ( 1.220 2.710 0.000) 2.972 3.126 ( 0.380 1.266 0.000) 1.322 3.151 ( 0.886 -1.020 0.000) 1.351 3.166 ( 0.200 -2.579 0.000) 2.587 3.414 ( 1.568 1.375 0.000) 2.086 3.450 ( 1.352 -1.930 0.000) 2.357 3.472 ( -1.050 1.601 0.000) 1.914 3.499 ( -1.455 -0.407 0.000) 1.511 3.530 ( -0.336 3.911 0.000) 3.926 3.552 ( -1.551 2.171 0.000) 2.668 3.610 ( -0.007 -3.229 0.000) 3.229 3.618 ( -0.436 -3.229 0.000) 3.258 5.789 ( 2.970 1.497 0.000) 3.326 5.823 ( 2.859 -1.532 0.000) 3.243 5.890 ( -1.933 1.143 0.000) 2.245 5.923 ( -1.876 -1.860 0.000) 2.641 6.594 ( 0.270 2.678 0.000) 2.692 6.627 ( -1.077 2.136 0.000) 2.392 6.637 ( 0.702 -1.225 0.000) 1.412 6.671 ( -0.677 -1.831 0.000) 1.952 7.147 ( 0.303 0.941 0.000) 0.988 7.156 ( -0.145 0.499 0.000) 0.519 7.166 ( 0.113 -0.706 0.000) 0.715 7.166 ( 0.039 -0.450 0.000) 0.452 8.651 ( 3.527 0.947 0.000) 3.652 8.685 ( 3.853 -2.175 0.000) 4.425 8.764 ( -1.566 -0.595 0.000) 1.675 8.769 ( -2.488 -0.913 0.000) 2.651 8.828 ( -0.138 3.310 0.000) 3.313 8.876 ( -0.136 -1.494 0.000) 1.500 8.927 ( -1.830 1.413 0.000) 2.312 8.943 ( -3.788 -0.078 0.000) 3.789 9.194 ( 1.000 2.762 0.000) 2.938 9.242 ( -0.733 3.603 0.000) 3.677 9.256 ( 2.414 -2.597 0.000) 3.546 9.309 ( 0.458 -2.340 0.000) 2.384 9.614 ( 0.583 0.149 0.000) 0.601 9.628 ( 0.688 -1.090 0.000) 1.289 9.673 ( -2.238 1.390 0.000) 2.635 9.703 ( -2.553 -1.307 0.000) 2.867 11.370 ( -0.966 5.165 0.000) 5.254 11.381 ( -0.903 2.534 0.000) 2.690 11.438 ( 0.380 -2.473 0.000) 2.502 11.465 ( -1.497 -3.624 0.000) 3.920 11.575 ( 0.300 0.829 0.000) 0.882 11.576 ( 0.493 0.589 0.000) 0.768 11.586 ( -0.198 -0.163 0.000) 0.256 11.590 ( -0.061 -0.466 0.000) 0.470 11.620 ( 0.431 0.739 0.000) 0.856 11.631 ( 0.135 -0.048 0.000) 0.144 11.639 ( -0.005 -0.529 0.000) 0.529 11.639 ( -0.159 -0.926 0.000) 0.940 11.658 ( 0.935 0.511 0.000) 1.065 11.674 ( 0.690 -0.931 0.000) 1.159 11.684 ( -0.733 0.998 0.000) 1.238 11.705 ( -1.066 -0.882 0.000) 1.383 12.257 ( -0.073 2.035 0.000) 2.037 12.262 ( -0.321 1.792 0.000) 1.820 12.302 ( -0.205 -1.768 0.000) 1.780 12.304 ( -0.329 -2.160 0.000) 2.185 13.168 ( 1.375 -0.167 0.000) 1.385 13.170 ( 1.441 -0.330 0.000) 1.478 13.226 ( -1.477 0.127 0.000) 1.483 13.230 ( -1.508 -0.232 0.000) 1.526 13.256 ( 1.791 0.891 0.000) 2.000 13.270 ( 1.614 -0.408 0.000) 1.664 13.326 ( -1.734 0.410 0.000) 1.781 13.332 ( -1.487 -0.103 0.000) 1.490 14.174 ( 0.303 -0.069 0.000) 0.311 14.174 ( 0.549 -0.105 0.000) 0.559 14.177 ( 0.040 0.316 0.000) 0.318 14.185 ( -0.003 -0.330 0.000) 0.330 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.135 4.903 0.000) 4.905 0.612 ( 0.135 4.903 0.000) 4.905 0.645 ( -2.315 1.407 0.000) 2.709 0.645 ( 2.315 1.407 0.000) 2.709 0.720 ( -4.821 -0.915 0.000) 4.907 0.720 ( 4.821 -0.915 0.000) 4.907 0.741 ( -3.945 -4.647 0.000) 6.095 0.741 ( 3.945 -4.647 0.000) 6.095 0.843 ( -1.178 0.628 0.000) 1.336 0.843 ( 1.178 0.628 0.000) 1.336 0.910 ( -0.806 -4.959 0.000) 5.024 0.910 ( 0.806 -4.959 0.000) 5.024 1.159 ( -7.033 8.340 0.000) 10.910 1.159 ( 7.033 8.340 0.000) 10.910 1.289 ( -3.865 -3.138 0.000) 4.978 1.289 ( 3.865 -3.138 0.000) 4.978 1.362 ( -0.570 2.066 0.000) 2.143 1.362 ( 0.570 2.066 0.000) 2.143 1.413 ( -1.057 -3.312 0.000) 3.477 1.413 ( 1.057 -3.312 0.000) 3.477 1.578 ( -1.248 2.477 0.000) 2.773 1.578 ( 1.248 2.477 0.000) 2.773 1.626 ( -0.317 -1.482 0.000) 1.516 1.626 ( 0.317 -1.482 0.000) 1.516 1.785 ( -0.592 3.088 0.000) 3.144 1.785 ( 0.592 3.088 0.000) 3.144 1.865 ( -1.608 -3.686 0.000) 4.021 1.865 ( 1.608 -3.686 0.000) 4.021 2.157 ( -5.559 2.101 0.000) 5.942 2.157 ( 5.559 2.101 0.000) 5.942 2.205 ( -5.063 -2.160 0.000) 5.505 2.205 ( 5.063 -2.160 0.000) 5.505 2.390 ( -2.047 0.463 0.000) 2.099 2.390 ( 2.047 0.463 0.000) 2.099 2.404 ( -1.160 -0.733 0.000) 1.372 2.404 ( 1.160 -0.733 0.000) 1.372 3.124 ( -0.619 1.882 0.000) 1.981 3.124 ( 0.619 1.882 0.000) 1.981 3.164 ( -0.425 -1.662 0.000) 1.715 3.164 ( 0.425 -1.662 0.000) 1.715 3.445 ( -1.724 0.973 0.000) 1.980 3.445 ( 1.724 0.973 0.000) 1.980 3.475 ( -1.294 -1.334 0.000) 1.859 3.475 ( 1.294 -1.334 0.000) 1.859 3.531 ( -0.572 3.781 0.000) 3.825 3.531 ( 0.572 3.781 0.000) 3.825 3.612 ( -0.222 -3.357 0.000) 3.365 3.612 ( 0.222 -3.357 0.000) 3.365 5.845 ( -2.904 1.336 0.000) 3.197 5.845 ( 2.904 1.336 0.000) 3.197 5.878 ( -2.881 -1.581 0.000) 3.287 5.878 ( 2.881 -1.581 0.000) 3.287 6.607 ( -0.982 2.457 0.000) 2.646 6.607 ( 0.982 2.457 0.000) 2.646 6.655 ( -1.065 -1.775 0.000) 2.071 6.655 ( 1.065 -1.775 0.000) 2.071 7.152 ( -0.233 0.714 0.000) 0.752 7.152 ( 0.233 0.714 0.000) 0.752 7.167 ( -0.014 -0.581 0.000) 0.581 7.167 ( 0.014 -0.581 0.000) 0.581 8.714 ( -3.144 0.359 0.000) 3.165 8.714 ( 3.144 0.359 0.000) 3.165 8.740 ( -1.843 -2.078 0.000) 2.778 8.740 ( 1.843 -2.078 0.000) 2.778 8.862 ( -3.822 2.008 0.000) 4.318 8.862 ( 3.822 2.008 0.000) 4.318 8.892 ( -1.788 -0.753 0.000) 1.940 8.892 ( 1.788 -0.753 0.000) 1.940 9.220 ( -1.522 3.956 0.000) 4.239 9.220 ( 1.522 3.956 0.000) 4.239 9.298 ( -1.689 -2.960 0.000) 3.408 9.298 ( 1.689 -2.960 0.000) 3.408 9.634 ( -1.756 0.855 0.000) 1.953 9.634 ( 1.756 0.855 0.000) 1.953 9.657 ( -2.293 -1.124 0.000) 2.554 9.657 ( 2.293 -1.124 0.000) 2.554 11.368 ( -0.475 3.656 0.000) 3.686 11.368 ( 0.475 3.656 0.000) 3.686 11.446 ( -0.651 -3.365 0.000) 3.428 11.446 ( 0.651 -3.365 0.000) 3.428 11.581 ( -0.301 0.522 0.000) 0.603 11.581 ( 0.301 0.522 0.000) 0.603 11.585 ( -0.378 0.140 0.000) 0.403 11.585 ( 0.378 0.140 0.000) 0.403 11.630 ( -0.433 -0.028 0.000) 0.434 11.630 ( 0.433 -0.028 0.000) 0.434 11.637 ( -0.002 -0.668 0.000) 0.668 11.637 ( 0.002 -0.668 0.000) 0.668 11.672 ( -0.632 0.707 0.000) 0.948 11.672 ( 0.632 0.707 0.000) 0.948 11.687 ( -0.828 -0.650 0.000) 1.053 11.687 ( 0.828 -0.650 0.000) 1.053 12.257 ( -0.156 1.884 0.000) 1.891 12.257 ( 0.156 1.884 0.000) 1.891 12.300 ( -0.039 -1.926 0.000) 1.927 12.300 ( 0.039 -1.926 0.000) 1.927 13.197 ( -1.622 -0.056 0.000) 1.623 13.197 ( 1.622 -0.056 0.000) 1.623 13.200 ( -1.685 -0.320 0.000) 1.715 13.200 ( 1.685 -0.320 0.000) 1.715 13.291 ( -2.005 0.679 0.000) 2.117 13.291 ( 2.005 0.679 0.000) 2.117 13.302 ( -1.763 -0.256 0.000) 1.782 13.302 ( 1.763 -0.256 0.000) 1.782 14.177 ( -0.082 0.204 0.000) 0.220 14.177 ( 0.082 0.204 0.000) 0.220 14.182 ( -0.273 -0.251 0.000) 0.371 14.182 ( 0.273 -0.251 0.000) 0.371 ======================= Grid point 21 (9/40) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 0.000 0.000 7.296) 7.296 0.273 ( 0.000 0.000 14.390) 14.390 0.295 ( 0.000 0.000 16.777) 16.777 0.624 ( 0.000 0.000 3.576) 3.576 0.638 ( 0.000 0.000 0.185) 0.185 0.725 ( 0.000 0.000 2.542) 2.542 0.750 ( 0.000 0.000 4.008) 4.008 0.837 ( 0.000 0.000 -1.207) 1.207 0.920 ( 0.000 0.000 0.387) 0.387 0.924 ( 0.000 0.000 2.751) 2.751 0.933 ( 0.000 0.000 3.534) 3.534 0.945 ( 0.000 0.000 0.165) 0.165 1.072 ( 0.000 0.000 5.389) 5.389 1.156 ( 0.000 0.000 2.059) 2.059 1.161 ( 0.000 0.000 -1.268) 1.268 1.190 ( 0.000 0.000 1.086) 1.086 1.254 ( 0.000 0.000 1.173) 1.173 1.407 ( 0.000 0.000 -1.365) 1.365 1.469 ( 0.000 0.000 -3.111) 3.111 1.478 ( 0.000 0.000 0.306) 0.306 1.514 ( 0.000 0.000 -2.621) 2.621 1.542 ( 0.000 0.000 1.657) 1.657 1.628 ( 0.000 0.000 2.851) 2.851 1.647 ( 0.000 0.000 -0.169) 0.169 1.734 ( 0.000 0.000 1.750) 1.750 1.780 ( 0.000 0.000 1.269) 1.269 1.792 ( 0.000 0.000 -2.203) 2.203 1.948 ( 0.000 0.000 -2.335) 2.335 1.960 ( 0.000 0.000 2.114) 2.114 2.010 ( 0.000 0.000 0.982) 0.982 2.326 ( 0.000 0.000 -0.159) 0.159 2.388 ( 0.000 0.000 -0.815) 0.815 2.406 ( 0.000 0.000 -4.239) 4.239 2.489 ( 0.000 0.000 -4.939) 4.939 2.530 ( 0.000 0.000 -2.435) 2.435 2.555 ( 0.000 0.000 -2.759) 2.759 3.026 ( 0.000 0.000 -0.829) 0.829 3.087 ( 0.000 0.000 -0.511) 0.511 3.115 ( 0.000 0.000 -2.301) 2.301 3.184 ( 0.000 0.000 -1.417) 1.417 3.364 ( 0.000 0.000 0.908) 0.908 3.451 ( 0.000 0.000 0.691) 0.691 3.457 ( 0.000 0.000 0.690) 0.690 3.513 ( 0.000 0.000 0.802) 0.802 3.537 ( 0.000 0.000 -0.882) 0.882 3.577 ( 0.000 0.000 -0.726) 0.726 3.636 ( 0.000 0.000 -0.638) 0.638 3.657 ( 0.000 0.000 -0.691) 0.691 5.703 ( 0.000 0.000 -0.365) 0.365 5.772 ( 0.000 0.000 -0.790) 0.790 5.921 ( 0.000 0.000 0.438) 0.438 5.940 ( 0.000 0.000 0.042) 0.042 6.528 ( 0.000 0.000 0.017) 0.017 6.615 ( 0.000 0.000 -0.733) 0.733 6.640 ( 0.000 0.000 -0.099) 0.099 6.691 ( 0.000 0.000 -0.179) 0.179 7.103 ( 0.000 0.000 -1.303) 1.303 7.123 ( 0.000 0.000 -1.583) 1.583 7.206 ( 0.000 0.000 2.921) 2.921 7.217 ( 0.000 0.000 3.031) 3.031 8.564 ( 0.000 0.000 0.095) 0.095 8.610 ( 0.000 0.000 -0.124) 0.124 8.770 ( 0.000 0.000 0.356) 0.356 8.798 ( 0.000 0.000 1.432) 1.432 8.871 ( 0.000 0.000 -1.325) 1.325 8.885 ( 0.000 0.000 -3.301) 3.301 8.929 ( 0.000 0.000 0.963) 0.963 8.995 ( 0.000 0.000 -4.017) 4.017 9.162 ( 0.000 0.000 -3.603) 3.603 9.201 ( 0.000 0.000 -3.058) 3.058 9.274 ( 0.000 0.000 4.004) 4.004 9.332 ( 0.000 0.000 3.608) 3.608 9.573 ( 0.000 0.000 -2.799) 2.799 9.599 ( 0.000 0.000 0.184) 0.184 9.757 ( 0.000 0.000 4.000) 4.000 9.813 ( 0.000 0.000 1.349) 1.349 11.279 ( 0.000 0.000 0.041) 0.041 11.406 ( 0.000 0.000 0.478) 0.478 11.412 ( 0.000 0.000 -1.497) 1.497 11.525 ( 0.000 0.000 -1.133) 1.133 11.544 ( 0.000 0.000 -0.049) 0.049 11.557 ( 0.000 0.000 0.486) 0.486 11.560 ( 0.000 0.000 -0.017) 0.017 11.582 ( 0.000 0.000 -0.981) 0.981 11.602 ( 0.000 0.000 0.055) 0.055 11.609 ( 0.000 0.000 -1.343) 1.343 11.638 ( 0.000 0.000 1.007) 1.007 11.647 ( 0.000 0.000 0.461) 0.461 11.663 ( 0.000 0.000 0.332) 0.332 11.668 ( 0.000 0.000 0.623) 0.623 11.692 ( 0.000 0.000 0.253) 0.253 11.765 ( 0.000 0.000 -0.361) 0.361 12.226 ( 0.000 0.000 -0.398) 0.398 12.286 ( 0.000 0.000 1.579) 1.579 12.301 ( 0.000 0.000 -1.393) 1.393 12.363 ( 0.000 0.000 1.220) 1.220 13.152 ( 0.000 0.000 0.751) 0.751 13.205 ( 0.000 0.000 0.076) 0.076 13.253 ( 0.000 0.000 1.111) 1.111 13.255 ( 0.000 0.000 0.495) 0.495 13.261 ( 0.000 0.000 0.134) 0.134 13.291 ( 0.000 0.000 1.178) 1.178 13.355 ( 0.000 0.000 -0.319) 0.319 13.363 ( 0.000 0.000 0.264) 0.264 14.153 ( 0.000 0.000 -0.223) 0.223 14.157 ( 0.000 0.000 -0.199) 0.199 14.175 ( 0.000 0.000 0.254) 0.254 14.200 ( 0.000 0.000 -0.005) 0.005 ======================= Grid point 22 (10/40) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( 10.166 0.000 0.867) 10.202 0.321 ( 12.253 0.000 3.572) 12.763 0.553 ( 12.790 0.000 10.476) 16.532 0.617 ( -0.451 0.000 4.885) 4.906 0.625 ( -1.360 0.000 -0.659) 1.512 0.738 ( -1.910 0.000 2.896) 3.469 0.747 ( 2.599 0.000 1.491) 2.996 0.818 ( -3.880 0.000 -0.469) 3.908 0.852 ( 0.252 0.000 0.177) 0.308 0.910 ( -0.642 0.000 2.024) 2.124 0.928 ( -0.999 0.000 3.820) 3.949 1.018 ( 2.700 0.000 1.366) 3.026 1.124 ( 4.298 0.000 2.101) 4.784 1.154 ( -0.560 0.000 1.998) 2.075 1.163 ( -2.117 0.000 0.225) 2.129 1.185 ( 2.652 0.000 -1.426) 3.011 1.288 ( 2.164 0.000 1.414) 2.585 1.402 ( -1.155 0.000 -1.242) 1.696 1.443 ( -2.425 0.000 0.806) 2.555 1.463 ( 0.861 0.000 -3.105) 3.222 1.533 ( -1.076 0.000 1.086) 1.529 1.538 ( 0.315 0.000 -1.630) 1.660 1.611 ( -0.159 0.000 1.330) 1.340 1.629 ( -2.069 0.000 -1.001) 2.298 1.756 ( 0.783 0.000 0.979) 1.254 1.782 ( 0.646 0.000 1.727) 1.844 1.808 ( 1.763 0.000 -1.738) 2.475 1.937 ( -0.924 0.000 -2.011) 2.214 1.978 ( 2.277 0.000 1.808) 2.907 2.055 ( 4.085 0.000 0.684) 4.142 2.301 ( -2.615 0.000 -0.144) 2.619 2.365 ( -2.398 0.000 -0.657) 2.486 2.372 ( -2.571 0.000 -4.258) 4.974 2.436 ( -3.671 0.000 -4.985) 6.191 2.545 ( -0.435 0.000 -0.747) 0.864 2.558 ( -0.380 0.000 -0.350) 0.517 3.038 ( 1.193 0.000 -0.859) 1.471 3.094 ( 0.588 0.000 -0.629) 0.861 3.123 ( 0.771 0.000 -2.239) 2.368 3.183 ( -0.116 0.000 -1.532) 1.536 3.373 ( 1.057 0.000 0.708) 1.273 3.457 ( 0.030 0.000 0.750) 0.751 3.458 ( 0.771 0.000 0.509) 0.924 3.507 ( -0.679 0.000 0.804) 1.052 3.522 ( -1.535 0.000 -0.743) 1.705 3.566 ( -1.124 0.000 -0.568) 1.259 3.636 ( 0.043 0.000 -0.671) 0.673 3.655 ( -0.280 0.000 -0.708) 0.762 5.720 ( 1.905 0.000 -0.368) 1.940 5.788 ( 1.707 0.000 -0.858) 1.910 5.911 ( -1.083 0.000 0.326) 1.131 5.954 ( 0.119 0.000 -1.598) 1.603 6.537 ( 0.807 0.000 -0.045) 0.808 6.616 ( -0.118 0.000 -0.645) 0.656 6.631 ( -0.474 0.000 -0.115) 0.488 6.692 ( -0.014 0.000 -0.322) 0.322 7.111 ( 0.838 0.000 -1.023) 1.323 7.128 ( 0.575 0.000 -1.270) 1.394 7.202 ( -0.466 0.000 2.583) 2.624 7.212 ( -0.588 0.000 2.723) 2.786 8.585 ( 2.202 0.000 -0.094) 2.204 8.636 ( 2.733 0.000 -0.480) 2.775 8.771 ( 0.114 0.000 0.395) 0.411 8.795 ( -0.326 0.000 1.240) 1.282 8.837 ( -3.784 0.000 -2.166) 4.360 8.875 ( 0.447 0.000 -0.939) 1.040 8.925 ( -0.419 0.000 0.902) 0.995 8.979 ( -1.618 0.000 -2.508) 2.984 9.154 ( -0.457 0.000 -2.179) 2.227 9.203 ( 0.286 0.000 -2.582) 2.598 9.258 ( -1.384 0.000 2.152) 2.558 9.331 ( -0.154 0.000 1.654) 1.661 9.593 ( 1.508 0.000 -2.361) 2.801 9.608 ( 0.966 0.000 0.794) 1.251 9.750 ( -1.055 0.000 3.688) 3.836 9.791 ( -1.963 0.000 2.239) 2.978 11.285 ( 0.644 0.000 0.046) 0.646 11.381 ( -1.527 0.000 -0.069) 1.529 11.434 ( 1.219 0.000 -0.977) 1.562 11.513 ( -1.066 0.000 -1.134) 1.556 11.560 ( 0.036 0.000 -0.130) 0.135 11.564 ( 0.570 0.000 0.508) 0.763 11.570 ( 1.481 0.000 -1.398) 2.037 11.583 ( 0.061 0.000 -1.133) 1.135 11.599 ( -0.318 0.000 0.047) 0.322 11.613 ( 0.309 0.000 -1.541) 1.572 11.643 ( 0.524 0.000 0.777) 0.938 11.647 ( 0.050 0.000 0.464) 0.467 11.661 ( -0.173 0.000 0.327) 0.370 11.675 ( 0.579 0.000 0.281) 0.644 11.687 ( -0.397 0.000 0.385) 0.553 11.753 ( -1.117 0.000 0.310) 1.159 12.227 ( 0.192 0.000 -0.156) 0.247 12.275 ( -0.836 0.000 1.759) 1.948 12.303 ( 0.255 0.000 -1.106) 1.135 12.359 ( -0.550 0.000 1.030) 1.167 13.160 ( 0.762 0.000 0.731) 1.055 13.216 ( 1.105 0.000 0.066) 1.107 13.222 ( -2.422 0.000 3.092) 3.927 13.249 ( -0.689 0.000 0.533) 0.871 13.262 ( -0.112 0.000 0.877) 0.884 13.266 ( -0.346 0.000 1.623) 1.660 13.345 ( -1.019 0.000 -0.276) 1.056 13.355 ( -0.809 0.000 0.203) 0.834 14.161 ( 0.483 0.000 -0.612) 0.779 14.162 ( 0.508 0.000 -0.269) 0.575 14.176 ( 0.028 0.000 0.152) 0.154 14.195 ( -0.343 0.000 0.226) 0.410 ======================= Grid point 23 (11/40) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 15.576 0.000 -6.459) 16.862 0.521 ( 7.295 0.000 2.100) 7.591 0.599 ( -1.362 0.000 0.083) 1.364 0.608 ( 0.106 0.000 3.519) 3.520 0.692 ( -1.890 0.000 2.466) 3.107 0.741 ( 7.812 0.000 1.600) 7.974 0.778 ( 0.437 0.000 0.616) 0.755 0.795 ( -0.337 0.000 1.566) 1.602 0.872 ( 0.795 0.000 0.787) 1.119 0.899 ( -1.859 0.000 4.222) 4.613 0.922 ( 3.115 0.000 2.955) 4.294 1.039 ( 0.133 0.000 1.833) 1.837 1.107 ( -3.757 0.000 0.188) 3.761 1.115 ( -3.700 0.000 2.396) 4.408 1.216 ( 5.228 0.000 -2.898) 5.978 1.250 ( 3.744 0.000 -0.920) 3.855 1.312 ( 0.664 0.000 -1.065) 1.255 1.352 ( -2.907 0.000 0.146) 2.910 1.435 ( 0.868 0.000 -0.284) 0.913 1.485 ( -0.253 0.000 -3.083) 3.094 1.503 ( -2.093 0.000 0.322) 2.118 1.513 ( -1.900 0.000 -2.534) 3.168 1.588 ( -1.387 0.000 -3.038) 3.340 1.616 ( -0.448 0.000 -2.593) 2.631 1.761 ( 0.324 0.000 0.996) 1.048 1.787 ( -0.345 0.000 1.520) 1.558 1.855 ( 2.749 0.000 -0.872) 2.884 1.918 ( -1.134 0.000 -2.043) 2.337 2.043 ( 4.592 0.000 1.165) 4.738 2.140 ( 4.831 0.000 0.114) 4.832 2.233 ( -4.599 0.000 0.072) 4.600 2.306 ( -3.797 0.000 -0.371) 3.815 2.353 ( 1.277 0.000 -0.959) 1.597 2.396 ( 0.001 0.000 -1.286) 1.286 2.506 ( -3.710 0.000 2.311) 4.370 2.519 ( -3.780 0.000 2.460) 4.511 3.065 ( 1.655 0.000 -0.946) 1.907 3.102 ( 0.063 0.000 -0.897) 0.899 3.142 ( 1.193 0.000 -2.046) 2.368 3.178 ( -0.519 0.000 -1.758) 1.833 3.402 ( 1.972 0.000 0.346) 2.002 3.460 ( 0.381 0.000 0.846) 0.928 3.478 ( 1.066 0.000 0.044) 1.067 3.486 ( -1.958 0.000 -0.261) 1.976 3.490 ( -1.028 0.000 0.826) 1.319 3.539 ( -1.737 0.000 -0.265) 1.757 3.638 ( 0.127 0.000 -0.731) 0.742 3.648 ( -0.399 0.000 -0.743) 0.843 5.768 ( 3.088 0.000 -0.418) 3.116 5.830 ( 2.675 0.000 -1.018) 2.862 5.880 ( -2.182 0.000 0.092) 2.184 5.934 ( -2.058 0.000 -1.264) 2.415 6.554 ( 1.051 0.000 -0.130) 1.059 6.599 ( -1.336 0.000 -0.218) 1.353 6.641 ( 1.215 0.000 -0.531) 1.326 6.686 ( -0.706 0.000 -0.542) 0.890 7.131 ( 1.248 0.000 -0.236) 1.270 7.142 ( 0.821 0.000 -0.366) 0.899 7.190 ( -0.740 0.000 1.665) 1.822 7.197 ( -0.990 0.000 1.863) 2.110 8.640 ( 3.486 0.000 -0.504) 3.522 8.706 ( 4.511 0.000 -1.418) 4.729 8.774 ( -2.925 0.000 -0.993) 3.089 8.774 ( 0.236 0.000 0.512) 0.563 8.787 ( -0.430 0.000 0.927) 1.022 8.886 ( 0.711 0.000 -0.216) 0.744 8.914 ( -0.687 0.000 0.712) 0.990 8.919 ( -4.937 0.000 -2.227) 5.416 9.148 ( -0.112 0.000 -1.895) 1.898 9.190 ( -1.914 0.000 -0.847) 2.093 9.261 ( 2.068 0.000 -1.921) 2.823 9.326 ( -0.549 0.000 -0.862) 1.022 9.624 ( 1.693 0.000 0.884) 1.910 9.631 ( 1.564 0.000 1.337) 2.057 9.719 ( -1.986 0.000 4.052) 4.513 9.749 ( -2.595 0.000 2.792) 3.811 11.302 ( 1.146 0.000 0.073) 1.149 11.353 ( -1.524 0.000 0.080) 1.526 11.455 ( 0.986 0.000 -1.160) 1.522 11.492 ( -1.153 0.000 -1.153) 1.631 11.562 ( 0.235 0.000 -0.250) 0.343 11.575 ( 0.565 0.000 0.435) 0.713 11.577 ( -0.355 0.000 -0.670) 0.758 11.592 ( -0.402 0.000 0.065) 0.408 11.593 ( 0.950 0.000 -1.690) 1.939 11.616 ( -0.065 0.000 -1.800) 1.801 11.649 ( 0.133 0.000 0.457) 0.476 11.655 ( 0.710 0.000 0.538) 0.891 11.657 ( -0.267 0.000 0.348) 0.439 11.677 ( -0.479 0.000 0.452) 0.659 11.688 ( 0.735 0.000 0.555) 0.921 11.730 ( -1.323 0.000 0.716) 1.505 12.233 ( 0.505 0.000 0.320) 0.598 12.260 ( -0.835 0.000 1.437) 1.662 12.311 ( 0.565 0.000 -0.512) 0.762 12.344 ( -1.039 0.000 0.801) 1.311 13.179 ( 1.300 0.000 0.686) 1.470 13.204 ( 0.192 0.000 2.301) 2.309 13.230 ( -1.103 0.000 0.496) 1.209 13.242 ( -1.308 0.000 0.983) 1.636 13.245 ( 1.763 0.000 0.134) 1.769 13.282 ( 1.229 0.000 0.761) 1.446 13.319 ( -1.795 0.000 -0.163) 1.803 13.334 ( -1.364 0.000 0.191) 1.377 14.167 ( 0.291 0.000 -0.492) 0.572 14.173 ( 0.551 0.000 -0.261) 0.610 14.175 ( -0.003 0.000 -0.063) 0.063 14.190 ( -0.283 0.000 0.036) 0.285 ======================= Grid point 24 (12/40) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -1.219 0.000 1.088) 1.634 0.568 ( 1.219 0.000 1.088) 1.634 0.655 ( -2.692 0.000 2.812) 3.893 0.655 ( 2.692 0.000 2.812) 3.893 0.684 ( -10.185 0.000 -2.920) 10.595 0.684 ( 10.185 0.000 -2.920) 10.595 0.843 ( -4.387 0.000 0.659) 4.436 0.843 ( 4.387 0.000 0.659) 4.436 0.853 ( -3.818 0.000 2.192) 4.403 0.853 ( 3.818 0.000 2.192) 4.403 1.017 ( -5.799 0.000 2.120) 6.175 1.017 ( 5.799 0.000 2.120) 6.175 1.051 ( -2.053 0.000 2.569) 3.288 1.051 ( 2.053 0.000 2.569) 3.288 1.301 ( -2.816 0.000 -3.257) 4.306 1.301 ( 2.816 0.000 -3.257) 4.306 1.307 ( -2.429 0.000 -0.144) 2.433 1.307 ( 2.429 0.000 -0.144) 2.433 1.463 ( -2.065 0.000 -0.255) 2.080 1.463 ( 2.065 0.000 -0.255) 2.080 1.475 ( -0.973 0.000 -5.223) 5.313 1.475 ( 0.974 0.000 -5.223) 5.313 1.595 ( -1.322 0.000 -3.700) 3.929 1.595 ( 1.322 0.000 -3.700) 3.929 1.773 ( -0.910 0.000 1.076) 1.409 1.773 ( 0.910 0.000 1.076) 1.409 1.894 ( -1.546 0.000 -1.424) 2.102 1.894 ( 1.546 0.000 -1.424) 2.102 2.137 ( -5.324 0.000 0.430) 5.342 2.137 ( 5.324 0.000 0.430) 5.342 2.229 ( -4.504 0.000 -0.093) 4.505 2.229 ( 4.504 0.000 -0.093) 4.505 2.418 ( -4.732 0.000 2.798) 5.497 2.418 ( 4.732 0.000 2.798) 5.497 2.440 ( -3.770 0.000 2.521) 4.535 2.440 ( 3.770 0.000 2.521) 4.535 3.092 ( -1.094 0.000 -1.012) 1.490 3.092 ( 1.094 0.000 -1.012) 1.490 3.163 ( -1.053 0.000 -1.904) 2.176 3.163 ( 1.053 0.000 -1.904) 2.176 3.443 ( -2.360 0.000 -0.032) 2.360 3.443 ( 2.360 0.000 -0.032) 2.360 3.472 ( -0.871 0.000 0.863) 1.227 3.472 ( 0.871 0.000 0.863) 1.227 3.507 ( -1.680 0.000 -0.002) 1.680 3.507 ( 1.680 0.000 -0.002) 1.680 3.641 ( -0.296 0.000 -0.758) 0.814 3.641 ( 0.296 0.000 -0.758) 0.814 5.827 ( -3.067 0.000 -0.380) 3.091 5.827 ( 3.067 0.000 -0.380) 3.091 5.887 ( -2.838 0.000 -0.926) 2.985 5.887 ( 2.838 0.000 -0.926) 2.985 6.575 ( -1.242 0.000 -0.162) 1.252 6.575 ( 1.242 0.000 -0.162) 1.252 6.666 ( -1.359 0.000 -0.628) 1.497 6.666 ( 1.359 0.000 -0.628) 1.497 7.150 ( -0.395 0.000 0.575) 0.697 7.150 ( 0.395 0.000 0.575) 0.697 7.182 ( -0.234 0.000 0.871) 0.902 7.182 ( 0.234 0.000 0.871) 0.902 8.705 ( -3.399 0.000 -0.984) 3.539 8.705 ( 3.399 0.000 -0.984) 3.539 8.780 ( -0.362 0.000 0.690) 0.779 8.780 ( 0.362 0.000 0.690) 0.779 8.814 ( -5.842 0.000 -1.669) 6.076 8.814 ( 5.842 0.000 -1.669) 6.076 8.901 ( -0.785 0.000 0.360) 0.864 8.901 ( 0.785 0.000 0.360) 0.864 9.158 ( -1.267 0.000 -1.436) 1.915 9.158 ( 1.267 0.000 -1.436) 1.915 9.303 ( -1.973 0.000 -2.304) 3.033 9.303 ( 1.973 0.000 -2.304) 3.033 9.649 ( -0.653 0.000 2.128) 2.226 9.649 ( 0.653 0.000 2.128) 2.226 9.705 ( -1.424 0.000 3.501) 3.779 9.705 ( 1.424 0.000 3.501) 3.779 11.326 ( -1.428 0.000 0.110) 1.433 11.326 ( 1.428 0.000 0.110) 1.433 11.472 ( -0.973 0.000 -1.188) 1.536 11.472 ( 0.973 0.000 -1.188) 1.536 11.569 ( -0.472 0.000 -0.456) 0.656 11.569 ( 0.472 0.000 -0.456) 0.656 11.584 ( -0.450 0.000 0.211) 0.497 11.584 ( 0.450 0.000 0.211) 0.497 11.609 ( -0.660 0.000 -1.786) 1.904 11.609 ( 0.660 0.000 -1.786) 1.904 11.652 ( -0.235 0.000 0.411) 0.474 11.652 ( 0.235 0.000 0.411) 0.474 11.667 ( -0.571 0.000 0.492) 0.754 11.667 ( 0.571 0.000 0.492) 0.754 11.706 ( -1.175 0.000 0.782) 1.411 11.706 ( 1.175 0.000 0.782) 1.411 12.245 ( -0.740 0.000 0.907) 1.171 12.245 ( 0.740 0.000 0.907) 1.171 12.325 ( -0.939 0.000 0.227) 0.966 12.325 ( 0.939 0.000 0.227) 0.966 13.205 ( -1.450 0.000 0.628) 1.580 13.205 ( 1.450 0.000 0.628) 1.580 13.218 ( -1.194 0.000 1.336) 1.792 13.218 ( 1.194 0.000 1.336) 1.792 13.282 ( -2.117 0.000 -0.026) 2.117 13.282 ( 2.117 0.000 -0.026) 2.117 13.307 ( -1.502 0.000 0.357) 1.544 13.307 ( 1.502 0.000 0.357) 1.544 14.172 ( -0.208 0.000 -0.265) 0.336 14.172 ( 0.208 0.000 -0.265) 0.336 14.183 ( -0.455 0.000 -0.193) 0.494 14.183 ( 0.455 0.000 -0.193) 0.494 ======================= Grid point 28 (13/40) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 6.414 7.817) 10.111 0.361 ( 0.000 3.652 5.250) 6.396 0.527 ( 0.000 13.557 -1.495) 13.639 0.542 ( 0.000 -2.863 6.241) 6.866 0.677 ( 0.000 2.074 6.613) 6.930 0.766 ( 0.000 -0.189 4.344) 4.348 0.773 ( 0.000 0.053 2.967) 2.967 0.791 ( 0.000 -1.289 2.925) 3.196 0.823 ( 0.000 0.484 -0.797) 0.932 0.882 ( 0.000 -7.537 1.469) 7.679 0.896 ( 0.000 -0.798 2.122) 2.267 0.964 ( 0.000 0.978 2.255) 2.458 1.014 ( 0.000 -5.829 1.550) 6.032 1.069 ( 0.000 -6.459 1.651) 6.667 1.253 ( 0.000 6.969 0.810) 7.016 1.282 ( 0.000 5.820 1.860) 6.110 1.283 ( 0.000 1.500 0.311) 1.531 1.393 ( 0.000 -2.205 -0.278) 2.222 1.435 ( 0.000 -0.554 0.114) 0.566 1.467 ( 0.000 -3.399 1.013) 3.547 1.528 ( 0.000 2.002 -2.297) 3.047 1.549 ( 0.000 -0.072 -2.208) 2.209 1.627 ( 0.000 0.463 1.869) 1.926 1.642 ( 0.000 -0.612 0.291) 0.677 1.737 ( 0.000 0.508 0.317) 0.599 1.764 ( 0.000 -1.881 -1.700) 2.536 1.816 ( 0.000 3.324 0.386) 3.346 1.898 ( 0.000 -3.995 -1.150) 4.157 1.970 ( 0.000 0.911 2.086) 2.276 1.994 ( 0.000 -1.276 1.564) 2.019 2.340 ( 0.000 1.489 -0.650) 1.625 2.376 ( 0.000 -1.498 -1.279) 1.969 2.428 ( 0.000 1.903 -4.355) 4.753 2.469 ( 0.000 -1.767 -4.673) 4.996 2.540 ( 0.000 0.703 -2.527) 2.623 2.551 ( 0.000 -0.360 -2.698) 2.722 3.060 ( 0.000 2.782 -1.416) 3.122 3.102 ( 0.000 -1.131 -2.128) 2.410 3.104 ( 0.000 1.322 -0.561) 1.436 3.151 ( 0.000 -2.808 -0.883) 2.943 3.387 ( 0.000 1.870 0.478) 1.930 3.428 ( 0.000 -1.911 0.566) 1.993 3.493 ( 0.000 2.617 0.414) 2.650 3.530 ( 0.000 -0.824 -0.739) 1.107 3.542 ( 0.000 2.846 0.217) 2.855 3.587 ( 0.000 1.121 -0.409) 1.193 3.609 ( 0.000 -2.778 -0.354) 2.800 3.627 ( 0.000 -2.431 -0.331) 2.453 5.720 ( 0.000 1.562 -0.453) 1.627 5.755 ( 0.000 -1.526 -0.684) 1.672 5.924 ( 0.000 0.409 0.276) 0.493 5.935 ( 0.000 -0.488 0.094) 0.497 6.593 ( 0.000 2.368 -2.481) 3.430 6.615 ( 0.000 -0.240 -1.065) 1.092 6.651 ( 0.000 1.123 -0.192) 1.139 6.678 ( 0.000 -1.175 -0.190) 1.191 7.110 ( 0.000 0.562 -1.509) 1.611 7.120 ( 0.000 -0.306 -1.597) 1.626 7.210 ( 0.000 0.179 2.984) 2.990 7.214 ( 0.000 -0.223 3.087) 3.095 8.571 ( 0.000 0.757 -0.047) 0.759 8.594 ( 0.000 -1.298 -0.138) 1.305 8.801 ( 0.000 1.756 -0.292) 1.781 8.843 ( 0.000 2.334 -2.629) 3.516 8.848 ( 0.000 -2.577 -1.105) 2.804 8.868 ( 0.000 -0.452 -2.166) 2.213 8.950 ( 0.000 1.431 -0.642) 1.568 8.979 ( 0.000 -1.310 -1.758) 2.192 9.163 ( 0.000 0.864 -2.681) 2.817 9.189 ( 0.000 -1.162 -2.933) 3.154 9.294 ( 0.000 1.592 3.941) 4.250 9.323 ( 0.000 -0.954 3.760) 3.879 9.584 ( 0.000 0.825 -1.919) 2.089 9.597 ( 0.000 -0.301 -0.373) 0.479 9.762 ( 0.000 0.610 3.290) 3.346 9.784 ( 0.000 -1.529 2.293) 2.756 11.381 ( 0.000 2.568 -3.881) 4.654 11.405 ( 0.000 -0.645 -1.831) 1.941 11.444 ( 0.000 3.748 -1.950) 4.225 11.501 ( 0.000 -1.850 -1.629) 2.465 11.560 ( 0.000 0.818 -0.139) 0.830 11.565 ( 0.000 0.339 0.034) 0.341 11.568 ( 0.000 0.740 0.187) 0.763 11.580 ( 0.000 -0.285 -0.790) 0.840 11.608 ( 0.000 0.017 -1.173) 1.173 11.611 ( 0.000 0.334 -0.320) 0.462 11.629 ( 0.000 -0.164 0.605) 0.627 11.647 ( 0.000 0.328 1.202) 1.246 11.648 ( 0.000 -1.218 0.338) 1.264 11.659 ( 0.000 -0.687 1.195) 1.379 11.708 ( 0.000 1.382 0.275) 1.409 11.741 ( 0.000 -1.704 0.340) 1.737 12.245 ( 0.000 1.701 -0.697) 1.838 12.283 ( 0.000 -1.621 -1.191) 2.012 12.298 ( 0.000 1.561 1.761) 2.353 12.340 ( 0.000 -2.001 1.358) 2.418 13.155 ( 0.000 0.402 1.179) 1.246 13.179 ( 0.000 -2.180 1.726) 2.781 13.233 ( 0.000 0.033 1.277) 1.278 13.242 ( 0.000 -0.537 0.553) 0.771 13.270 ( 0.000 0.678 1.209) 1.387 13.277 ( 0.000 -0.106 1.543) 1.546 13.361 ( 0.000 -0.018 0.089) 0.091 13.364 ( 0.000 -0.159 -0.473) 0.499 14.154 ( 0.000 0.085 -0.212) 0.229 14.156 ( 0.000 -0.076 -0.201) 0.215 14.179 ( 0.000 0.329 0.258) 0.418 14.188 ( 0.000 -0.619 0.362) 0.717 ======================= Grid point 29 (14/40) ======================= q-point: ( 0.17 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 3.803 9.541 -0.505) 10.283 0.420 ( 6.591 2.183 4.285) 8.159 0.530 ( 2.661 -1.491 0.051) 3.051 0.614 ( 2.406 -1.247 1.928) 3.326 0.712 ( 1.512 0.198 4.179) 4.449 0.721 ( -1.147 2.541 0.981) 2.956 0.763 ( -0.398 2.274 2.385) 3.319 0.812 ( 2.246 2.170 3.408) 4.623 0.844 ( 2.760 2.572 2.252) 4.393 0.875 ( -1.664 -1.613 1.250) 2.633 0.934 ( 0.725 -1.162 3.204) 3.484 0.981 ( 1.604 -3.751 1.726) 4.430 1.009 ( 0.003 -4.220 3.021) 5.190 1.092 ( 3.388 -7.419 1.585) 8.309 1.244 ( -0.005 6.480 -1.373) 6.624 1.267 ( -0.172 3.481 0.396) 3.508 1.320 ( 1.348 2.071 1.113) 2.710 1.376 ( -1.049 -2.401 -1.256) 2.905 1.438 ( -0.580 0.369 1.016) 1.227 1.466 ( -0.300 -1.995 1.263) 2.380 1.518 ( -0.673 1.336 -1.931) 2.443 1.545 ( -0.430 -0.633 -2.249) 2.376 1.621 ( -0.348 0.663 0.734) 1.049 1.629 ( -1.447 -0.053 -0.699) 1.608 1.756 ( 1.523 0.317 0.604) 1.669 1.781 ( 1.961 -1.714 -1.212) 2.872 1.814 ( -0.196 2.931 0.524) 2.984 1.892 ( -0.614 -3.807 -1.257) 4.056 1.995 ( 2.775 1.522 1.716) 3.600 2.032 ( 3.671 -1.849 1.177) 4.275 2.316 ( -2.572 1.351 -0.637) 2.974 2.347 ( -2.824 -1.348 -1.353) 3.409 2.393 ( -2.724 1.416 -3.920) 4.979 2.422 ( -3.455 -1.200 -4.613) 5.887 2.547 ( -0.555 0.203 -0.458) 0.748 2.553 ( -0.530 -0.359 -0.297) 0.706 3.070 ( 1.004 2.660 -1.384) 3.162 3.109 ( 0.493 1.145 -0.790) 1.476 3.111 ( 0.878 -0.930 -1.990) 2.365 3.153 ( 0.169 -2.590 -1.016) 2.787 3.394 ( 0.744 1.723 0.345) 1.908 3.434 ( 0.630 -1.938 0.443) 2.085 3.490 ( -0.443 2.175 0.409) 2.257 3.519 ( -1.046 -0.582 -0.603) 1.341 3.538 ( -0.381 3.058 0.135) 3.085 3.577 ( -1.040 1.405 -0.219) 1.761 3.608 ( -0.083 -2.826 -0.360) 2.850 3.624 ( -0.359 -2.582 -0.313) 2.625 5.738 ( 1.863 1.518 -0.494) 2.454 5.772 ( 1.756 -1.482 -0.736) 2.413 5.916 ( -0.897 0.613 0.157) 1.098 5.935 ( -0.292 -1.157 -0.409) 1.262 6.586 ( -0.383 2.605 -1.350) 2.959 6.618 ( 0.247 -0.521 -1.010) 1.163 6.644 ( -0.774 1.377 -0.205) 1.593 6.676 ( -0.237 -1.428 -0.288) 1.476 7.118 ( 0.831 0.551 -1.218) 1.574 7.127 ( 0.710 -0.214 -1.311) 1.506 7.204 ( -0.617 0.159 2.687) 2.762 7.209 ( -0.610 -0.250 2.754) 2.832 8.592 ( 2.192 0.803 -0.213) 2.344 8.617 ( 2.446 -1.455 -0.374) 2.870 8.787 ( -1.288 0.726 -0.265) 1.502 8.808 ( -2.552 -0.631 -1.347) 2.954 8.841 ( -1.141 1.553 -0.790) 2.083 8.868 ( -0.052 -0.775 -1.529) 1.715 8.946 ( -0.473 1.606 -0.351) 1.711 8.973 ( -0.973 -0.830 -1.613) 2.059 9.167 ( 0.276 1.255 -2.361) 2.688 9.195 ( 0.888 -1.077 -2.831) 3.156 9.278 ( -1.618 1.867 2.453) 3.482 9.316 ( -0.575 -1.447 2.019) 2.550 9.599 ( 1.344 0.467 -0.950) 1.711 9.606 ( 1.020 -0.179 0.459) 1.132 9.751 ( -1.265 0.410 3.343) 3.598 9.771 ( -1.435 -1.357 2.461) 3.156 11.366 ( -1.120 3.822 -2.757) 4.844 11.400 ( -0.833 0.837 -1.419) 1.846 11.429 ( -0.505 0.885 -0.233) 1.045 11.486 ( -1.508 -2.558 -1.190) 3.199 11.566 ( 0.099 0.438 -0.231) 0.505 11.570 ( 0.449 0.646 0.003) 0.787 11.572 ( 0.588 0.001 -0.587) 0.831 11.582 ( 0.124 -0.233 -0.778) 0.822 11.611 ( 0.077 0.815 -0.476) 0.947 11.614 ( 0.483 0.113 -1.261) 1.355 11.630 ( 0.090 -0.375 0.444) 0.588 11.647 ( -0.172 -1.135 0.334) 1.196 11.653 ( 0.561 0.383 0.986) 1.198 11.666 ( 0.663 -0.724 0.873) 1.314 11.703 ( -0.507 1.320 0.395) 1.469 11.734 ( -0.752 -1.483 0.492) 1.734 12.246 ( 0.175 1.707 -0.454) 1.775 12.283 ( 0.051 -1.238 -0.668) 1.407 12.294 ( -0.402 1.276 1.347) 1.898 12.335 ( -0.535 -2.033 1.259) 2.450 13.161 ( 0.664 0.283 1.108) 1.322 13.179 ( 0.121 -1.659 1.914) 2.536 13.236 ( 0.462 0.592 0.653) 0.995 13.245 ( 0.023 -0.327 0.321) 0.459 13.265 ( -0.586 0.298 1.280) 1.439 13.268 ( -0.500 0.052 1.497) 1.579 13.352 ( -1.046 0.171 -0.118) 1.066 13.355 ( -0.886 -0.071 -0.074) 0.892 14.160 ( 0.492 -0.013 -0.397) 0.633 14.161 ( 0.488 -0.074 -0.257) 0.556 14.179 ( 0.000 0.315 0.185) 0.366 14.188 ( -0.068 -0.514 0.254) 0.578 ======================= Grid point 30 (15/40) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 11.380 2.895 -4.909) 12.727 0.537 ( 4.799 -3.314 -1.174) 5.949 0.598 ( 3.245 2.828 1.238) 4.478 0.659 ( 2.605 2.348 3.454) 4.923 0.687 ( 0.518 -0.610 -0.769) 1.110 0.743 ( -0.465 -3.473 0.571) 3.550 0.756 ( -0.686 3.570 3.020) 4.726 0.827 ( 0.826 2.747 0.683) 2.948 0.851 ( -0.593 -4.051 3.133) 5.155 0.910 ( -1.656 -0.040 1.809) 2.453 0.916 ( 0.309 -0.090 2.718) 2.737 0.959 ( -2.065 -5.045 2.058) 5.827 1.058 ( 5.288 4.370 3.949) 7.915 1.191 ( 5.892 -5.205 0.767) 7.899 1.248 ( -1.574 5.197 -0.123) 5.432 1.273 ( 2.188 2.941 -2.994) 4.733 1.333 ( 0.451 1.026 -0.860) 1.413 1.355 ( -1.521 -0.387 -0.943) 1.831 1.410 ( -1.455 -0.832 0.141) 1.682 1.445 ( -2.399 -3.331 0.177) 4.109 1.516 ( -0.203 1.854 -2.091) 2.802 1.535 ( 0.112 0.277 -2.676) 2.693 1.589 ( -2.593 0.464 -3.320) 4.238 1.610 ( -1.280 -0.855 -2.907) 3.290 1.780 ( 1.018 1.679 0.533) 2.035 1.807 ( -0.522 2.505 0.631) 2.635 1.826 ( 2.323 -2.424 -0.333) 3.374 1.878 ( -0.901 -3.469 -1.374) 3.838 2.066 ( 4.765 2.051 1.008) 5.285 2.114 ( 4.911 -2.205 0.542) 5.411 2.250 ( -4.383 1.510 -0.234) 4.642 2.285 ( -3.871 -1.653 -0.519) 4.242 2.366 ( 0.676 0.923 -0.910) 1.462 2.385 ( 0.218 -0.866 -1.141) 1.449 2.507 ( -3.726 0.131 2.428) 4.449 2.513 ( -3.756 -0.419 2.526) 4.546 3.092 ( 1.301 2.265 -1.320) 2.926 3.117 ( 0.184 1.273 -1.027) 1.646 3.131 ( 1.091 -1.036 -1.874) 2.403 3.154 ( -0.084 -2.047 -1.332) 2.444 3.414 ( 1.461 1.329 0.112) 1.978 3.451 ( 1.185 -1.918 0.137) 2.258 3.474 ( -1.281 1.026 0.140) 1.647 3.497 ( -1.222 -0.491 -0.189) 1.330 3.531 ( -0.246 3.660 0.171) 3.672 3.554 ( -1.292 2.378 0.199) 2.714 3.607 ( 0.008 -2.965 -0.365) 2.988 3.616 ( -0.446 -2.845 -0.302) 2.896 5.784 ( 2.980 1.392 -0.535) 3.332 5.815 ( 2.819 -1.373 -0.818) 3.241 5.889 ( -2.087 0.911 -0.137) 2.281 5.915 ( -1.894 -1.435 -0.715) 2.481 6.588 ( 0.549 2.456 -0.558) 2.578 6.622 ( -0.583 1.404 -0.471) 1.592 6.631 ( 0.313 -0.642 -0.529) 0.889 6.667 ( -0.789 -1.754 -0.465) 1.978 7.138 ( 1.272 0.524 -0.396) 1.432 7.144 ( 1.080 0.040 -0.445) 1.169 7.189 ( -0.989 -0.020 1.797) 2.052 7.193 ( -1.077 -0.306 1.881) 2.189 8.645 ( 3.361 0.829 -0.558) 3.506 8.677 ( 3.650 -2.012 -0.863) 4.256 8.758 ( -2.418 -0.442 -0.801) 2.586 8.764 ( -1.521 -0.914 -0.279) 1.796 8.828 ( 0.117 2.562 0.240) 2.576 8.870 ( 0.436 -1.430 -0.463) 1.565 8.926 ( -2.116 0.783 -0.333) 2.281 8.931 ( -3.194 0.422 -1.163) 3.425 9.176 ( 0.948 2.523 -2.072) 3.399 9.222 ( 1.195 0.312 -2.496) 2.785 9.248 ( -0.826 0.819 -0.311) 1.204 9.303 ( -0.958 -2.319 -0.710) 2.608 9.628 ( 1.745 0.363 1.727) 2.482 9.633 ( 1.956 0.069 1.473) 2.450 9.717 ( -2.273 0.198 3.566) 4.233 9.734 ( -2.471 -1.154 2.792) 3.903 11.355 ( 0.049 3.920 -1.104) 4.073 11.382 ( -1.020 2.517 -0.221) 2.725 11.428 ( 0.226 -2.228 -0.997) 2.451 11.457 ( -1.415 -3.122 -0.770) 3.513 11.569 ( 0.255 0.590 -0.439) 0.778 11.577 ( 0.326 0.326 -0.004) 0.461 11.580 ( 0.122 -0.177 -0.593) 0.631 11.583 ( 0.027 -0.267 -0.718) 0.766 11.613 ( 0.155 1.202 -0.470) 1.300 11.620 ( 0.065 0.313 -1.232) 1.273 11.633 ( 0.196 -0.774 0.179) 0.818 11.642 ( -0.278 -1.152 0.186) 1.200 11.666 ( 0.770 0.625 0.722) 1.227 11.680 ( 0.839 -0.658 0.702) 1.276 11.692 ( -0.665 1.121 0.595) 1.433 11.717 ( -1.043 -1.110 0.705) 1.678 12.253 ( 0.502 1.700 0.084) 1.774 12.278 ( -0.675 1.538 1.137) 2.028 12.292 ( 0.394 -1.481 -0.209) 1.547 12.321 ( -0.922 -1.930 0.961) 2.345 13.179 ( 1.231 0.100 0.941) 1.553 13.188 ( 0.900 -0.864 1.548) 1.988 13.231 ( -1.257 0.148 0.505) 1.363 13.237 ( -1.182 -0.366 0.631) 1.389 13.262 ( 1.235 1.070 0.724) 1.787 13.278 ( 1.218 -0.418 0.781) 1.506 13.326 ( -1.656 0.481 -0.051) 1.725 13.333 ( -1.406 -0.175 0.089) 1.419 14.168 ( 0.408 0.090 -0.411) 0.586 14.171 ( 0.566 -0.137 -0.298) 0.654 14.178 ( -0.094 0.279 -0.008) 0.294 14.185 ( -0.184 -0.373 0.015) 0.416 ======================= Grid point 31 (16/40) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.968 2.030 -1.351) 3.134 0.590 ( 1.968 2.030 -1.351) 3.134 0.642 ( -6.915 -2.034 -2.023) 7.487 0.642 ( 6.915 -2.034 -2.023) 7.487 0.716 ( -2.709 3.336 2.546) 4.995 0.716 ( 2.709 3.336 2.546) 4.995 0.795 ( -5.263 -2.539 3.333) 6.727 0.795 ( 5.263 -2.539 3.333) 6.727 0.868 ( -2.477 0.275 2.371) 3.440 0.868 ( 2.477 0.275 2.371) 3.440 0.923 ( -1.721 -4.507 1.155) 4.961 0.923 ( 1.721 -4.507 1.155) 4.961 1.172 ( -5.837 7.368 1.408) 9.505 1.172 ( 5.837 7.368 1.408) 9.505 1.285 ( -3.101 -2.527 -0.515) 4.033 1.285 ( 3.101 -2.527 -0.515) 4.033 1.339 ( -0.803 2.417 -2.092) 3.296 1.339 ( 0.803 2.417 -2.092) 3.296 1.402 ( -1.228 -3.748 -1.259) 4.140 1.402 ( 1.228 -3.748 -1.259) 4.140 1.522 ( -1.494 2.923 -4.162) 5.301 1.522 ( 1.494 2.923 -4.162) 5.301 1.578 ( -1.577 -1.975 -3.988) 4.721 1.578 ( 1.577 -1.975 -3.988) 4.721 1.795 ( -0.703 2.386 0.453) 2.528 1.795 ( 0.703 2.386 0.453) 2.528 1.859 ( -1.257 -3.095 -0.927) 3.467 1.859 ( 1.257 -3.095 -0.927) 3.467 2.160 ( -5.134 1.994 0.299) 5.516 2.160 ( 5.134 1.994 0.299) 5.516 2.205 ( -4.711 -2.048 0.055) 5.137 2.205 ( 4.711 -2.048 0.055) 5.137 2.422 ( -4.331 0.389 2.779) 5.160 2.422 ( 4.331 0.389 2.779) 5.160 2.433 ( -3.866 -0.589 2.634) 4.715 2.433 ( 3.866 -0.589 2.634) 4.715 3.112 ( -0.728 1.700 -1.219) 2.215 3.112 ( 0.728 1.700 -1.219) 2.215 3.147 ( -0.661 -1.438 -1.650) 2.286 3.147 ( 0.661 -1.438 -1.650) 2.286 3.445 ( -1.761 0.894 -0.012) 1.975 3.445 ( 1.761 0.894 -0.012) 1.975 3.474 ( -1.286 -1.453 -0.045) 1.941 3.474 ( 1.286 -1.453 -0.045) 1.941 3.535 ( -0.673 3.574 0.388) 3.657 3.535 ( 0.673 3.574 0.388) 3.657 3.609 ( -0.262 -3.000 -0.332) 3.030 3.609 ( 0.262 -3.000 -0.332) 3.030 5.840 ( -2.905 1.235 -0.475) 3.192 5.840 ( 2.905 1.235 -0.475) 3.192 5.870 ( -2.779 -1.422 -0.741) 3.208 5.870 ( 2.779 -1.422 -0.741) 3.208 6.603 ( -1.056 2.307 -0.363) 2.563 6.603 ( 1.056 2.307 -0.363) 2.563 6.648 ( -1.139 -1.721 -0.591) 2.147 6.648 ( 1.139 -1.721 -0.591) 2.147 7.159 ( -0.308 0.771 0.627) 1.040 7.159 ( 0.308 0.771 0.627) 1.040 7.175 ( -0.237 -0.663 0.779) 1.050 7.175 ( 0.237 -0.663 0.779) 1.050 8.706 ( -2.980 0.456 -0.787) 3.116 8.706 ( 2.980 0.456 -0.787) 3.116 8.735 ( -2.106 -2.343 -0.565) 3.201 8.735 ( 2.106 -2.343 -0.565) 3.201 8.857 ( -3.088 2.304 -0.437) 3.877 8.857 ( 3.088 2.304 -0.437) 3.877 8.892 ( -1.666 -0.996 0.001) 1.941 8.892 ( 1.666 -0.996 0.001) 1.941 9.202 ( -1.762 3.704 -1.705) 4.442 9.202 ( 1.762 3.704 -1.705) 4.442 9.275 ( -2.040 -2.752 -2.146) 4.042 9.275 ( 2.040 -2.752 -2.146) 4.042 9.661 ( -0.977 1.153 2.567) 2.979 9.661 ( 0.977 1.153 2.567) 2.979 9.690 ( -1.361 -1.343 3.234) 3.757 9.690 ( 1.361 -1.343 3.234) 3.757 11.364 ( -0.827 3.310 -0.317) 3.427 11.364 ( 0.827 3.310 -0.317) 3.427 11.437 ( -0.784 -3.144 -0.969) 3.382 11.437 ( 0.784 -3.144 -0.969) 3.382 11.575 ( -0.334 0.486 -0.542) 0.801 11.575 ( 0.334 0.486 -0.542) 0.801 11.583 ( -0.145 -0.176 -0.347) 0.415 11.583 ( 0.145 -0.176 -0.347) 0.415 11.617 ( -0.279 0.755 -0.805) 1.138 11.617 ( 0.279 0.755 -0.805) 1.138 11.637 ( -0.274 -1.043 0.081) 1.081 11.637 ( 0.274 -1.043 0.081) 1.081 11.680 ( -0.699 0.853 0.637) 1.274 11.680 ( 0.699 0.853 0.637) 1.274 11.697 ( -1.008 -0.770 0.767) 1.482 11.697 ( 1.008 -0.770 0.767) 1.482 12.264 ( -0.751 1.730 0.721) 2.019 12.264 ( 0.751 1.730 0.721) 2.019 12.304 ( -0.847 -1.794 0.383) 2.021 12.304 ( 0.847 -1.794 0.383) 2.021 13.204 ( -1.486 0.058 0.753) 1.667 13.204 ( 1.486 0.058 0.753) 1.667 13.211 ( -1.421 -0.515 1.040) 1.835 13.211 ( 1.421 -0.515 1.040) 1.835 13.293 ( -1.846 0.783 0.159) 2.011 13.293 ( 1.846 0.783 0.159) 2.011 13.305 ( -1.575 -0.313 0.299) 1.633 13.305 ( 1.575 -0.313 0.299) 1.633 14.175 ( -0.251 0.232 -0.238) 0.417 14.175 ( 0.251 0.232 -0.238) 0.417 14.180 ( -0.384 -0.270 -0.205) 0.512 14.180 ( 0.384 -0.270 -0.205) 0.512 ======================= Grid point 42 (17/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 5.404) 5.404 0.545 ( 0.000 0.000 13.989) 13.989 0.630 ( 0.000 0.000 17.655) 17.655 0.681 ( 0.000 0.000 1.495) 1.495 0.694 ( 0.000 0.000 5.382) 5.382 0.813 ( 0.000 0.000 6.108) 6.108 0.819 ( 0.000 0.000 2.661) 2.661 0.822 ( 0.000 0.000 -0.487) 0.487 0.934 ( 0.000 0.000 -0.954) 0.954 0.941 ( 0.000 0.000 2.036) 2.036 0.991 ( 0.000 0.000 4.113) 4.113 1.008 ( 0.000 0.000 3.897) 3.897 1.128 ( 0.000 0.000 -0.842) 0.842 1.140 ( 0.000 0.000 -0.949) 0.949 1.209 ( 0.000 0.000 3.319) 3.319 1.272 ( 0.000 0.000 7.346) 7.346 1.283 ( 0.000 0.000 1.723) 1.723 1.382 ( 0.000 0.000 -1.220) 1.220 1.413 ( 0.000 0.000 -2.277) 2.277 1.488 ( 0.000 0.000 0.814) 0.814 1.489 ( 0.000 0.000 0.040) 0.040 1.569 ( 0.000 0.000 0.933) 0.933 1.634 ( 0.000 0.000 -0.601) 0.601 1.657 ( 0.000 0.000 -0.501) 0.501 1.739 ( 0.000 0.000 -1.420) 1.420 1.749 ( 0.000 0.000 -1.558) 1.558 1.802 ( 0.000 0.000 0.578) 0.578 1.881 ( 0.000 0.000 -4.554) 4.554 2.011 ( 0.000 0.000 3.019) 3.019 2.036 ( 0.000 0.000 1.690) 1.690 2.313 ( 0.000 0.000 -5.353) 5.353 2.323 ( 0.000 0.000 -0.128) 0.128 2.367 ( 0.000 0.000 -1.274) 1.274 2.371 ( 0.000 0.000 -7.279) 7.279 2.478 ( 0.000 0.000 -2.271) 2.271 2.500 ( 0.000 0.000 -2.264) 2.264 3.009 ( 0.000 0.000 -0.846) 0.846 3.066 ( 0.000 0.000 -2.589) 2.589 3.071 ( 0.000 0.000 -1.163) 1.163 3.141 ( 0.000 0.000 -2.937) 2.937 3.384 ( 0.000 0.000 1.142) 1.142 3.464 ( 0.000 0.000 0.422) 0.422 3.479 ( 0.000 0.000 1.549) 1.549 3.518 ( 0.000 0.000 -0.915) 0.915 3.532 ( 0.000 0.000 1.120) 1.120 3.560 ( 0.000 0.000 -0.985) 0.985 3.618 ( 0.000 0.000 -1.163) 1.163 3.638 ( 0.000 0.000 -1.325) 1.325 5.695 ( 0.000 0.000 -0.292) 0.292 5.752 ( 0.000 0.000 -1.259) 1.259 5.930 ( 0.000 0.000 0.428) 0.428 5.941 ( 0.000 0.000 -0.023) 0.023 6.532 ( 0.000 0.000 0.467) 0.467 6.606 ( 0.000 0.000 -0.203) 0.203 6.631 ( 0.000 0.000 -0.773) 0.773 6.683 ( 0.000 0.000 -0.684) 0.684 7.084 ( 0.000 0.000 -0.695) 0.695 7.099 ( 0.000 0.000 -0.960) 0.960 7.264 ( 0.000 0.000 2.875) 2.875 7.273 ( 0.000 0.000 2.692) 2.692 8.567 ( 0.000 0.000 0.179) 0.179 8.606 ( 0.000 0.000 -0.297) 0.297 8.782 ( 0.000 0.000 0.858) 0.858 8.813 ( 0.000 0.000 -3.600) 3.600 8.833 ( 0.000 0.000 2.133) 2.133 8.849 ( 0.000 0.000 -0.962) 0.962 8.913 ( 0.000 0.000 -4.034) 4.034 8.940 ( 0.000 0.000 0.171) 0.171 9.065 ( 0.000 0.000 -6.405) 6.405 9.121 ( 0.000 0.000 -5.583) 5.583 9.358 ( 0.000 0.000 4.339) 4.339 9.394 ( 0.000 0.000 2.692) 2.692 9.552 ( 0.000 0.000 0.823) 0.823 9.607 ( 0.000 0.000 0.582) 0.582 9.827 ( 0.000 0.000 3.130) 3.130 9.844 ( 0.000 0.000 1.793) 1.793 11.283 ( 0.000 0.000 0.398) 0.398 11.377 ( 0.000 0.000 -2.016) 2.016 11.416 ( 0.000 0.000 0.527) 0.527 11.498 ( 0.000 0.000 -1.618) 1.618 11.543 ( 0.000 0.000 -0.055) 0.055 11.557 ( 0.000 0.000 -0.375) 0.375 11.565 ( 0.000 0.000 -0.678) 0.678 11.571 ( 0.000 0.000 0.916) 0.916 11.585 ( 0.000 0.000 -1.016) 1.016 11.606 ( 0.000 0.000 0.286) 0.286 11.657 ( 0.000 0.000 0.604) 0.604 11.660 ( 0.000 0.000 1.207) 1.207 11.670 ( 0.000 0.000 0.427) 0.427 11.677 ( 0.000 0.000 0.358) 0.358 11.695 ( 0.000 0.000 0.117) 0.117 11.755 ( 0.000 0.000 -0.764) 0.764 12.229 ( 0.000 0.000 0.724) 0.724 12.282 ( 0.000 0.000 -0.599) 0.599 12.314 ( 0.000 0.000 1.300) 1.300 12.377 ( 0.000 0.000 0.198) 0.198 13.170 ( 0.000 0.000 0.993) 0.993 13.206 ( 0.000 0.000 0.044) 0.044 13.268 ( 0.000 0.000 0.558) 0.558 13.269 ( 0.000 0.000 0.902) 0.902 13.276 ( 0.000 0.000 1.073) 1.073 13.317 ( 0.000 0.000 1.462) 1.462 13.346 ( 0.000 0.000 -0.650) 0.650 13.368 ( 0.000 0.000 0.250) 0.250 14.149 ( 0.000 0.000 -0.121) 0.121 14.153 ( 0.000 0.000 -0.172) 0.172 14.181 ( 0.000 0.000 0.321) 0.321 14.199 ( 0.000 0.000 -0.092) 0.092 ======================= Grid point 43 (18/40) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 9.064 0.000 2.816) 9.491 0.382 ( -7.455 0.000 15.908) 17.568 0.637 ( -2.946 0.000 1.078) 3.137 0.725 ( 1.949 0.000 6.147) 6.449 0.746 ( 1.802 0.000 9.672) 9.838 0.808 ( -5.212 0.000 3.677) 6.379 0.811 ( -1.769 0.000 0.368) 1.807 0.827 ( 4.077 0.000 6.684) 7.829 0.849 ( 2.093 0.000 -0.431) 2.137 0.971 ( -0.919 0.000 4.146) 4.247 1.003 ( -0.863 0.000 3.426) 3.533 1.043 ( 3.842 0.000 1.031) 3.978 1.140 ( 1.005 0.000 -1.275) 1.624 1.157 ( 2.400 0.000 -1.304) 2.732 1.187 ( -4.007 0.000 2.746) 4.858 1.207 ( -0.411 0.000 3.434) 3.459 1.306 ( -1.442 0.000 0.127) 1.448 1.380 ( -0.349 0.000 -1.026) 1.084 1.429 ( 1.772 0.000 -0.536) 1.852 1.460 ( -2.542 0.000 1.034) 2.744 1.524 ( 1.536 0.000 -0.101) 1.539 1.552 ( -1.834 0.000 0.583) 1.925 1.593 ( -4.556 0.000 -2.045) 4.993 1.605 ( -3.965 0.000 -1.474) 4.230 1.747 ( 1.019 0.000 -1.454) 1.776 1.781 ( 1.515 0.000 -1.730) 2.299 1.808 ( 1.050 0.000 0.725) 1.276 1.874 ( -0.707 0.000 -4.306) 4.364 2.022 ( 1.636 0.000 2.646) 3.111 2.073 ( 3.298 0.000 1.194) 3.508 2.299 ( -2.500 0.000 -0.063) 2.500 2.307 ( 0.759 0.000 -2.394) 2.511 2.347 ( -2.083 0.000 -1.115) 2.363 2.357 ( 0.203 0.000 -3.396) 3.402 2.515 ( 2.387 0.000 -1.951) 3.083 2.532 ( 2.084 0.000 -1.965) 2.865 3.019 ( 1.053 0.000 -0.955) 1.422 3.073 ( 0.471 0.000 -2.142) 2.193 3.077 ( 0.739 0.000 -1.706) 1.859 3.139 ( -0.203 0.000 -2.909) 2.916 3.391 ( 0.734 0.000 1.023) 1.259 3.467 ( 0.326 0.000 0.144) 0.357 3.479 ( 0.076 0.000 1.540) 1.542 3.507 ( -1.063 0.000 -0.541) 1.192 3.525 ( -0.657 0.000 1.135) 1.312 3.553 ( -0.774 0.000 -0.782) 1.101 3.618 ( -0.035 0.000 -1.210) 1.210 3.635 ( -0.320 0.000 -1.350) 1.387 5.713 ( 1.811 0.000 -0.366) 1.848 5.767 ( 1.568 0.000 -1.332) 2.057 5.917 ( -1.357 0.000 0.268) 1.384 5.936 ( -0.702 0.000 -0.573) 0.906 6.539 ( 0.648 0.000 0.348) 0.736 6.606 ( -0.071 0.000 -0.363) 0.370 6.624 ( -0.431 0.000 -0.534) 0.686 6.681 ( -0.264 0.000 -0.822) 0.863 7.096 ( 1.338 0.000 -0.493) 1.426 7.110 ( 1.155 0.000 -0.710) 1.355 7.253 ( -1.117 0.000 2.582) 2.813 7.263 ( -1.143 0.000 2.450) 2.704 8.583 ( 1.704 0.000 -0.159) 1.712 8.624 ( 1.853 0.000 -0.843) 2.035 8.784 ( 0.195 0.000 0.893) 0.914 8.789 ( -1.973 0.000 -2.322) 3.047 8.821 ( -0.809 0.000 1.183) 1.433 8.865 ( 1.225 0.000 0.098) 1.229 8.914 ( -0.825 0.000 -3.612) 3.704 8.936 ( -0.395 0.000 0.259) 0.472 9.073 ( 0.843 0.000 -5.924) 5.984 9.122 ( 0.436 0.000 -5.660) 5.677 9.309 ( -4.304 0.000 2.786) 5.127 9.361 ( -2.867 0.000 1.457) 3.216 9.591 ( 3.497 0.000 1.690) 3.884 9.634 ( 2.338 0.000 1.739) 2.914 9.819 ( -0.818 0.000 3.304) 3.403 9.835 ( -1.031 0.000 2.246) 2.471 11.289 ( 0.630 0.000 0.373) 0.732 11.372 ( -0.614 0.000 -1.106) 1.265 11.418 ( 0.210 0.000 -0.452) 0.499 11.487 ( -0.998 0.000 -1.525) 1.822 11.551 ( 0.648 0.000 -0.587) 0.874 11.556 ( -0.022 0.000 -0.416) 0.417 11.565 ( 0.010 0.000 -0.682) 0.682 11.576 ( 0.421 0.000 0.738) 0.850 11.586 ( 0.029 0.000 -1.138) 1.138 11.603 ( -0.289 0.000 0.319) 0.431 11.657 ( 0.051 0.000 0.599) 0.602 11.662 ( 0.280 0.000 1.096) 1.131 11.669 ( -0.165 0.000 0.435) 0.465 11.682 ( 0.473 0.000 0.337) 0.581 11.693 ( -0.159 0.000 0.227) 0.277 11.749 ( -0.587 0.000 -0.568) 0.817 12.234 ( 0.533 0.000 0.855) 1.007 12.287 ( 0.611 0.000 -0.409) 0.735 12.307 ( -0.723 0.000 1.377) 1.556 12.371 ( -0.640 0.000 0.177) 0.664 13.177 ( 0.743 0.000 1.001) 1.247 13.217 ( 1.065 0.000 0.021) 1.065 13.255 ( -0.950 0.000 1.144) 1.487 13.263 ( -0.613 0.000 0.936) 1.119 13.281 ( 0.236 0.000 0.919) 0.949 13.301 ( -1.287 0.000 1.757) 2.178 13.337 ( -0.901 0.000 -0.578) 1.070 13.359 ( -0.901 0.000 0.179) 0.918 14.153 ( 0.316 0.000 -0.236) 0.394 14.157 ( 0.422 0.000 -0.228) 0.480 14.179 ( -0.181 0.000 0.209) 0.277 14.196 ( -0.342 0.000 -0.096) 0.355 ======================= Grid point 44 (19/40) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 9.736 0.000 4.354) 10.665 0.535 ( 6.021 0.000 -0.305) 6.029 0.590 ( -1.786 0.000 0.360) 1.822 0.708 ( -2.179 0.000 4.357) 4.871 0.747 ( 0.014 0.000 0.821) 0.821 0.772 ( -0.212 0.000 5.361) 5.365 0.804 ( 1.938 0.000 2.762) 3.374 0.861 ( -2.151 0.000 3.834) 4.396 0.883 ( 1.048 0.000 0.218) 1.070 0.958 ( -2.330 0.000 2.160) 3.177 1.011 ( 3.324 0.000 5.041) 6.039 1.079 ( 1.050 0.000 2.136) 2.381 1.119 ( -2.735 0.000 1.261) 3.012 1.175 ( 2.119 0.000 -1.307) 2.490 1.176 ( -2.907 0.000 3.603) 4.630 1.231 ( 4.451 0.000 -0.858) 4.533 1.280 ( -1.254 0.000 -1.993) 2.354 1.354 ( -2.421 0.000 0.039) 2.421 1.417 ( -3.405 0.000 -3.790) 5.095 1.431 ( 0.131 0.000 0.108) 0.170 1.481 ( -5.773 0.000 -0.949) 5.850 1.507 ( -2.857 0.000 -0.069) 2.857 1.525 ( -1.041 0.000 -4.886) 4.996 1.553 ( -1.384 0.000 -0.592) 1.505 1.768 ( 0.934 0.000 -0.512) 1.065 1.787 ( -0.198 0.000 -1.330) 1.345 1.836 ( 1.289 0.000 -1.409) 1.909 1.860 ( -0.628 0.000 -3.718) 3.771 2.072 ( 3.657 0.000 1.807) 4.079 2.143 ( 3.985 0.000 0.184) 3.989 2.236 ( -3.996 0.000 0.310) 4.008 2.295 ( -3.450 0.000 -0.788) 3.539 2.366 ( 5.269 0.000 1.833) 5.579 2.403 ( 4.423 0.000 1.463) 4.658 2.530 ( -1.148 0.000 0.282) 1.182 2.543 ( -1.152 0.000 0.242) 1.177 3.043 ( 1.439 0.000 -1.241) 1.900 3.077 ( -0.114 0.000 -1.679) 1.683 3.097 ( 1.257 0.000 -2.347) 2.662 3.133 ( -0.545 0.000 -2.786) 2.839 3.411 ( 1.495 0.000 0.635) 1.625 3.469 ( -0.761 0.000 -0.786) 1.094 3.483 ( 0.364 0.000 1.479) 1.523 3.491 ( 0.069 0.000 0.599) 0.603 3.510 ( -0.952 0.000 1.206) 1.537 3.533 ( -1.346 0.000 -0.363) 1.394 3.618 ( 0.047 0.000 -1.307) 1.308 3.627 ( -0.427 0.000 -1.389) 1.453 5.759 ( 3.044 0.000 -0.497) 3.084 5.806 ( 2.509 0.000 -1.460) 2.903 5.881 ( -2.486 0.000 -0.065) 2.487 5.910 ( -2.042 0.000 -1.128) 2.333 6.554 ( 0.911 0.000 0.115) 0.919 6.593 ( -1.145 0.000 -0.409) 1.216 6.630 ( 0.954 0.000 -0.484) 1.069 6.671 ( -0.832 0.000 -0.952) 1.264 7.130 ( 2.132 0.000 0.071) 2.134 7.139 ( 1.875 0.000 -0.019) 1.875 7.225 ( -1.824 0.000 1.808) 2.568 7.233 ( -1.960 0.000 1.802) 2.662 8.627 ( 2.960 0.000 -0.775) 3.060 8.672 ( 3.115 0.000 -2.028) 3.717 8.753 ( -1.767 0.000 -0.911) 1.988 8.789 ( 0.362 0.000 0.969) 1.034 8.807 ( -0.639 0.000 1.031) 1.213 8.864 ( -4.412 0.000 -3.187) 5.442 8.888 ( 1.236 0.000 0.458) 1.318 8.926 ( -0.737 0.000 0.437) 0.857 9.090 ( 1.117 0.000 -3.867) 4.025 9.143 ( 0.918 0.000 -4.413) 4.507 9.237 ( -2.269 0.000 -0.102) 2.272 9.308 ( -2.889 0.000 -0.890) 3.023 9.658 ( 3.283 0.000 2.459) 4.101 9.676 ( 1.992 0.000 2.762) 3.406 9.798 ( -1.320 0.000 3.988) 4.201 9.809 ( -1.646 0.000 3.278) 3.668 11.305 ( 1.156 0.000 0.331) 1.203 11.354 ( -1.210 0.000 -0.005) 1.210 11.426 ( 0.682 0.000 -1.614) 1.752 11.465 ( -1.289 0.000 -1.571) 2.032 11.555 ( 0.051 0.000 -0.493) 0.495 11.560 ( 0.009 0.000 -1.067) 1.067 11.569 ( 0.524 0.000 -0.785) 0.944 11.584 ( 0.408 0.000 0.514) 0.656 11.585 ( -0.181 0.000 -1.300) 1.313 11.597 ( -0.357 0.000 0.369) 0.514 11.659 ( 0.105 0.000 0.572) 0.582 11.665 ( -0.216 0.000 0.467) 0.514 11.669 ( 0.460 0.000 0.844) 0.962 11.685 ( -0.277 0.000 0.381) 0.471 11.698 ( 0.786 0.000 0.339) 0.855 11.734 ( -0.962 0.000 -0.181) 0.979 12.248 ( 0.968 0.000 1.133) 1.490 12.289 ( -1.059 0.000 1.536) 1.865 12.305 ( 1.107 0.000 -0.157) 1.118 12.354 ( -1.226 0.000 0.208) 1.244 13.196 ( 1.268 0.000 1.011) 1.622 13.239 ( 0.426 0.000 0.296) 0.519 13.243 ( -0.243 0.000 1.673) 1.691 13.251 ( 0.214 0.000 0.643) 0.677 13.269 ( -1.319 0.000 1.651) 2.113 13.296 ( 0.657 0.000 0.617) 0.901 13.314 ( -1.607 0.000 -0.393) 1.655 13.338 ( -1.337 0.000 0.095) 1.340 14.159 ( 0.402 0.000 -0.306) 0.505 14.167 ( 0.592 0.000 -0.319) 0.672 14.174 ( -0.320 0.000 -0.032) 0.322 14.188 ( -0.491 0.000 -0.201) 0.531 ======================= Grid point 45 (20/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -0.464 0.000 -0.171) 0.495 0.574 ( 0.464 0.000 -0.171) 0.495 0.633 ( -12.133 0.000 -1.391) 12.213 0.633 ( 12.133 0.000 -1.391) 12.213 0.731 ( -3.018 0.000 4.299) 5.253 0.731 ( 3.018 0.000 4.299) 5.253 0.868 ( -2.949 0.000 1.966) 3.544 0.868 ( 2.949 0.000 1.966) 3.544 0.888 ( -4.761 0.000 0.847) 4.836 0.888 ( 4.761 0.000 0.847) 4.836 1.069 ( -2.713 0.000 3.207) 4.200 1.069 ( 2.713 0.000 3.207) 4.200 1.112 ( -2.992 0.000 3.619) 4.696 1.112 ( 2.992 0.000 3.619) 4.696 1.233 ( -3.757 0.000 -3.085) 4.861 1.233 ( 3.757 0.000 -3.085) 4.861 1.304 ( -3.208 0.000 -0.205) 3.214 1.304 ( 3.208 0.000 -0.205) 3.214 1.395 ( -2.447 0.000 -2.620) 3.585 1.395 ( 2.447 0.000 -2.620) 3.585 1.456 ( -2.303 0.000 -0.388) 2.335 1.456 ( 2.303 0.000 -0.388) 2.335 1.530 ( -1.041 0.000 -2.453) 2.665 1.530 ( 1.041 0.000 -2.453) 2.665 1.781 ( -0.515 0.000 -0.508) 0.723 1.781 ( 0.515 0.000 -0.508) 0.723 1.851 ( -0.481 0.000 -2.949) 2.988 1.851 ( 0.481 0.000 -2.949) 2.988 2.148 ( -4.262 0.000 0.760) 4.330 2.148 ( 4.262 0.000 0.760) 4.330 2.226 ( -3.839 0.000 -0.263) 3.848 2.226 ( 3.839 0.000 -0.263) 3.848 2.470 ( -5.106 0.000 2.283) 5.594 2.470 ( 5.106 0.000 2.283) 5.594 2.491 ( -4.311 0.000 2.358) 4.914 2.491 ( 4.311 0.000 2.358) 4.914 3.067 ( -0.988 0.000 -1.542) 1.831 3.067 ( 0.988 0.000 -1.542) 1.831 3.118 ( -1.001 0.000 -2.566) 2.754 3.118 ( 1.001 0.000 -2.566) 2.754 3.442 ( -1.741 0.000 0.013) 1.741 3.442 ( 1.741 0.000 0.013) 1.741 3.493 ( -0.777 0.000 1.344) 1.552 3.493 ( 0.777 0.000 1.344) 1.552 3.507 ( -1.295 0.000 0.074) 1.297 3.507 ( 1.295 0.000 0.074) 1.297 3.621 ( -0.269 0.000 -1.380) 1.406 3.621 ( 0.269 0.000 -1.380) 1.406 5.817 ( -2.839 0.000 -0.635) 2.909 5.817 ( 2.839 0.000 -0.635) 2.909 5.866 ( -2.360 0.000 -1.155) 2.627 5.866 ( 2.360 0.000 -1.155) 2.627 6.572 ( -1.105 0.000 -0.136) 1.114 6.572 ( 1.105 0.000 -0.136) 1.114 6.652 ( -1.232 0.000 -0.818) 1.479 6.652 ( 1.232 0.000 -0.818) 1.479 7.163 ( -0.514 0.000 0.730) 0.893 7.163 ( 0.514 0.000 0.730) 0.893 7.202 ( -0.503 0.000 1.058) 1.172 7.202 ( 0.503 0.000 1.058) 1.172 8.683 ( -2.577 0.000 -1.253) 2.866 8.683 ( 2.577 0.000 -1.253) 2.866 8.774 ( -4.545 0.000 -2.409) 5.144 8.774 ( 4.545 0.000 -2.409) 5.144 8.797 ( -0.497 0.000 1.019) 1.133 8.797 ( 0.497 0.000 1.019) 1.133 8.910 ( -1.032 0.000 0.543) 1.166 8.910 ( 1.032 0.000 0.543) 1.166 9.122 ( -2.191 0.000 -2.164) 3.080 9.122 ( 2.191 0.000 -2.164) 3.080 9.253 ( -2.824 0.000 -2.663) 3.882 9.253 ( 2.824 0.000 -2.663) 3.882 9.696 ( -0.392 0.000 2.604) 2.633 9.696 ( 0.392 0.000 2.604) 2.633 9.785 ( -0.412 0.000 4.376) 4.395 9.785 ( 0.412 0.000 4.376) 4.395 11.330 ( -1.411 0.000 0.290) 1.441 11.330 ( 1.411 0.000 0.290) 1.441 11.443 ( -1.122 0.000 -1.775) 2.100 11.443 ( 1.122 0.000 -1.775) 2.100 11.557 ( -0.183 0.000 -0.720) 0.743 11.557 ( 0.183 0.000 -0.720) 0.743 11.579 ( -0.478 0.000 -1.227) 1.317 11.579 ( 0.478 0.000 -1.227) 1.317 11.590 ( -0.336 0.000 0.408) 0.529 11.590 ( 0.336 0.000 0.408) 0.529 11.661 ( -0.173 0.000 0.521) 0.549 11.661 ( 0.173 0.000 0.521) 0.549 11.678 ( -0.459 0.000 0.593) 0.750 11.678 ( 0.459 0.000 0.593) 0.750 11.715 ( -1.048 0.000 0.157) 1.060 11.715 ( 1.048 0.000 0.157) 1.060 12.268 ( -1.176 0.000 1.398) 1.827 12.268 ( 1.176 0.000 1.398) 1.827 12.329 ( -1.408 0.000 0.136) 1.414 12.329 ( 1.408 0.000 0.136) 1.414 13.221 ( -1.375 0.000 0.985) 1.691 13.221 ( 1.375 0.000 0.985) 1.691 13.248 ( -0.792 0.000 1.659) 1.838 13.248 ( 0.792 0.000 1.659) 1.838 13.280 ( -1.924 0.000 -0.163) 1.931 13.280 ( 1.924 0.000 -0.163) 1.931 13.314 ( -1.196 0.000 0.212) 1.214 13.314 ( 1.196 0.000 0.212) 1.214 14.167 ( -0.402 0.000 -0.225) 0.461 14.167 ( 0.402 0.000 -0.225) 0.461 14.178 ( -0.580 0.000 -0.321) 0.663 14.178 ( 0.580 0.000 -0.321) 0.663 ======================= Grid point 49 (21/40) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 12.238 3.142) 12.635 0.533 ( 0.000 -1.032 10.680) 10.730 0.539 ( 0.000 -2.666 10.488) 10.822 0.643 ( 0.000 -4.407 4.407) 6.232 0.804 ( 0.000 2.405 4.120) 4.770 0.826 ( 0.000 1.498 0.009) 1.498 0.852 ( 0.000 5.602 5.941) 8.166 0.855 ( 0.000 3.436 4.157) 5.393 0.875 ( 0.000 -3.623 1.527) 3.932 0.884 ( 0.000 -3.493 5.857) 6.820 0.971 ( 0.000 -3.112 4.239) 5.259 0.985 ( 0.000 -4.953 0.833) 5.022 1.067 ( 0.000 -0.125 2.551) 2.554 1.106 ( 0.000 -2.590 1.551) 3.019 1.275 ( 0.000 3.312 1.486) 3.630 1.297 ( 0.000 0.785 1.304) 1.522 1.344 ( 0.000 4.533 4.098) 6.111 1.391 ( 0.000 -0.068 0.051) 0.085 1.427 ( 0.000 1.793 -0.272) 1.814 1.477 ( 0.000 -1.731 0.443) 1.787 1.501 ( 0.000 1.089 -0.317) 1.134 1.534 ( 0.000 -2.320 0.377) 2.350 1.630 ( 0.000 -0.160 -0.922) 0.936 1.639 ( 0.000 -1.104 -0.762) 1.341 1.734 ( 0.000 -0.637 -1.064) 1.240 1.735 ( 0.000 -0.855 -1.240) 1.506 1.810 ( 0.000 1.379 -1.147) 1.793 1.854 ( 0.000 -2.292 -3.392) 4.093 2.020 ( 0.000 0.731 2.977) 3.065 2.033 ( 0.000 -0.391 2.394) 2.426 2.309 ( 0.000 0.513 -4.024) 4.057 2.335 ( 0.000 -1.750 -4.487) 4.816 2.348 ( 0.000 1.663 -2.274) 2.817 2.376 ( 0.000 -0.689 -3.377) 3.446 2.486 ( 0.000 0.522 -2.462) 2.517 2.495 ( 0.000 -0.407 -2.460) 2.494 3.031 ( 0.000 1.707 -1.497) 2.271 3.058 ( 0.000 -0.808 -2.354) 2.489 3.084 ( 0.000 1.227 -1.462) 1.909 3.119 ( 0.000 -1.845 -2.268) 2.924 3.399 ( 0.000 1.589 0.798) 1.778 3.441 ( 0.000 -2.006 0.612) 2.097 3.502 ( 0.000 0.888 0.357) 0.957 3.512 ( 0.000 -0.411 -1.034) 1.113 3.546 ( 0.000 2.291 0.197) 2.299 3.581 ( 0.000 1.639 -0.142) 1.645 3.600 ( 0.000 -2.013 -0.579) 2.094 3.618 ( 0.000 -1.725 -0.668) 1.849 5.710 ( 0.000 1.261 -0.526) 1.366 5.738 ( 0.000 -1.234 -1.015) 1.598 5.931 ( 0.000 0.163 0.329) 0.367 5.937 ( 0.000 -0.330 0.080) 0.340 6.566 ( 0.000 2.289 -0.487) 2.340 6.600 ( 0.000 -0.887 -0.367) 0.960 6.642 ( 0.000 1.159 -0.819) 1.419 6.670 ( 0.000 -1.220 -0.712) 1.412 7.089 ( 0.000 0.438 -0.764) 0.881 7.097 ( 0.000 -0.244 -0.896) 0.929 7.266 ( 0.000 0.211 2.763) 2.771 7.271 ( 0.000 -0.200 2.711) 2.718 8.570 ( 0.000 0.519 0.033) 0.520 8.590 ( 0.000 -1.240 -0.229) 1.261 8.786 ( 0.000 0.361 -0.817) 0.893 8.797 ( 0.000 -0.796 -3.014) 3.117 8.834 ( 0.000 0.609 0.510) 0.794 8.854 ( 0.000 -0.624 -0.020) 0.624 8.929 ( 0.000 0.617 -2.557) 2.630 8.931 ( 0.000 -0.153 -1.259) 1.268 9.081 ( 0.000 1.428 -5.743) 5.918 9.110 ( 0.000 -1.097 -5.351) 5.463 9.375 ( 0.000 1.327 4.177) 4.383 9.394 ( 0.000 -0.317 3.431) 3.445 9.570 ( 0.000 1.444 0.522) 1.536 9.597 ( 0.000 -0.965 0.475) 1.075 9.823 ( 0.000 -0.138 2.866) 2.869 9.830 ( 0.000 -0.871 2.311) 2.470 11.323 ( 0.000 2.662 -1.705) 3.161 11.363 ( 0.000 -1.272 -2.183) 2.527 11.435 ( 0.000 1.763 0.012) 1.763 11.476 ( 0.000 -1.823 -1.104) 2.131 11.557 ( 0.000 0.951 -0.177) 0.967 11.563 ( 0.000 0.321 -0.293) 0.435 11.565 ( 0.000 0.038 -0.637) 0.638 11.570 ( 0.000 -0.226 -0.123) 0.257 11.593 ( 0.000 0.882 -0.042) 0.883 11.610 ( 0.000 -0.097 0.222) 0.242 11.641 ( 0.000 -0.367 0.598) 0.701 11.656 ( 0.000 -1.148 0.351) 1.200 11.669 ( 0.000 0.419 1.083) 1.161 11.676 ( 0.000 -0.209 0.715) 0.745 11.711 ( 0.000 1.285 -0.048) 1.286 11.739 ( 0.000 -1.302 -0.432) 1.372 12.242 ( 0.000 1.167 0.356) 1.220 12.268 ( 0.000 -1.180 -0.301) 1.218 12.327 ( 0.000 1.219 1.149) 1.675 12.359 ( 0.000 -1.570 0.531) 1.657 13.177 ( 0.000 0.692 1.006) 1.221 13.197 ( 0.000 -1.002 0.464) 1.104 13.254 ( 0.000 -0.564 0.885) 1.050 13.255 ( 0.000 -0.518 0.729) 0.894 13.296 ( 0.000 1.044 1.344) 1.701 13.311 ( 0.000 -0.403 1.684) 1.732 13.355 ( 0.000 0.433 -0.509) 0.668 13.363 ( 0.000 -0.398 0.090) 0.408 14.150 ( 0.000 0.082 -0.132) 0.156 14.152 ( 0.000 -0.067 -0.157) 0.171 14.184 ( 0.000 0.311 0.279) 0.418 14.193 ( 0.000 -0.501 0.127) 0.517 ======================= Grid point 50 (22/40) ======================= q-point: ( 0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -5.625 4.264 11.401) 13.409 0.511 ( 2.694 5.128 -0.183) 5.796 0.565 ( 0.868 -2.538 10.150) 10.499 0.687 ( 3.115 -3.951 3.810) 6.311 0.747 ( -4.148 1.194 3.729) 5.704 0.778 ( -1.397 -2.387 2.096) 3.470 0.831 ( -0.743 2.381 2.754) 3.716 0.852 ( -1.341 3.449 0.873) 3.802 0.912 ( 0.324 -3.179 3.651) 4.852 0.923 ( 3.414 1.497 4.815) 6.089 0.999 ( 0.518 -2.275 2.472) 3.400 1.006 ( 1.515 -2.653 2.028) 3.667 1.082 ( 2.018 0.258 3.438) 3.995 1.126 ( 2.933 -2.660 1.475) 4.225 1.237 ( -2.966 4.113 0.583) 5.104 1.279 ( -0.939 1.384 0.826) 1.866 1.332 ( -1.477 2.358 0.584) 2.843 1.372 ( -0.289 -0.810 0.901) 1.245 1.458 ( 0.710 1.604 0.863) 1.955 1.472 ( -2.122 1.261 -0.649) 2.552 1.508 ( 0.157 -1.636 0.564) 1.737 1.521 ( -0.378 -1.818 -0.340) 1.888 1.592 ( -4.122 0.021 -2.685) 4.919 1.598 ( -3.621 -0.476 -1.876) 4.106 1.748 ( 1.680 0.425 -1.177) 2.094 1.774 ( 2.551 -1.332 -0.743) 2.973 1.806 ( -0.328 1.035 -1.311) 1.702 1.847 ( -0.675 -2.236 -3.314) 4.054 2.037 ( 1.981 1.226 2.522) 3.433 2.062 ( 2.808 -1.026 1.844) 3.512 2.296 ( -1.154 0.265 -1.600) 1.990 2.309 ( -1.227 -0.566 -1.940) 2.364 2.344 ( -0.475 0.469 -1.685) 1.813 2.357 ( -0.767 -0.360 -1.905) 2.085 2.518 ( 2.171 0.305 -2.027) 2.986 2.526 ( 2.079 -0.427 -2.026) 2.934 3.040 ( 0.971 1.666 -1.560) 2.480 3.067 ( 0.895 -0.757 -2.374) 2.647 3.087 ( 0.285 1.116 -1.554) 1.934 3.120 ( -0.017 -1.693 -2.310) 2.864 3.404 ( 0.532 1.466 0.718) 1.717 3.444 ( 0.364 -1.981 0.500) 2.076 3.495 ( -0.799 0.534 -0.048) 0.962 3.507 ( -0.494 -0.403 -0.521) 0.823 3.542 ( -0.328 2.608 0.298) 2.646 3.574 ( -0.668 1.811 0.023) 1.930 3.599 ( -0.099 -2.051 -0.585) 2.135 3.614 ( -0.339 -1.788 -0.661) 1.936 5.726 ( 1.764 1.217 -0.599) 2.226 5.753 ( 1.644 -1.176 -1.083) 2.293 5.919 ( -1.239 0.283 0.126) 1.277 5.929 ( -0.920 -0.536 -0.281) 1.101 6.569 ( 0.342 2.164 -0.346) 2.218 6.603 ( 0.367 -0.925 -0.382) 1.066 6.635 ( -0.746 1.322 -0.751) 1.694 6.666 ( -0.405 -1.374 -0.790) 1.636 7.102 ( 1.335 0.424 -0.562) 1.509 7.109 ( 1.249 -0.179 -0.673) 1.430 7.255 ( -1.196 0.180 2.510) 2.786 7.260 ( -1.188 -0.233 2.464) 2.746 8.587 ( 1.718 0.538 -0.306) 1.826 8.607 ( 1.802 -1.282 -0.664) 2.309 8.774 ( -1.759 -0.301 -1.694) 2.461 8.779 ( -0.895 -0.483 -0.710) 1.241 8.840 ( 0.056 0.791 0.494) 0.934 8.854 ( 0.304 -0.676 -0.075) 0.745 8.930 ( -0.295 0.626 -1.833) 1.959 8.933 ( -0.097 0.072 -1.199) 1.205 9.089 ( 0.887 1.355 -5.563) 5.794 9.116 ( 0.797 -0.880 -5.448) 5.576 9.327 ( -4.281 1.496 2.513) 5.185 9.354 ( -3.470 -0.836 1.858) 4.024 9.609 ( 3.446 1.358 1.789) 4.114 9.630 ( 2.845 -0.538 1.851) 3.437 9.814 ( -0.968 -0.229 3.052) 3.211 9.821 ( -1.002 -0.874 2.572) 2.895 11.326 ( 0.298 2.604 -1.298) 2.925 11.366 ( 0.248 -1.051 -1.906) 2.191 11.426 ( -0.919 1.298 -0.084) 1.592 11.465 ( -1.127 -1.931 -1.038) 2.465 11.561 ( 0.176 0.457 -0.493) 0.695 11.562 ( 0.040 0.494 -0.293) 0.576 11.567 ( 0.068 0.075 -0.691) 0.699 11.571 ( 0.087 -0.221 -0.268) 0.358 11.597 ( 0.413 0.908 -0.130) 1.005 11.610 ( 0.013 0.238 0.228) 0.329 11.640 ( -0.072 -0.558 0.555) 0.790 11.653 ( -0.247 -1.168 0.328) 1.239 11.673 ( 0.361 0.489 1.000) 1.170 11.681 ( 0.493 -0.259 0.659) 0.862 11.708 ( -0.279 1.228 0.072) 1.261 11.735 ( -0.458 -1.206 -0.286) 1.322 12.247 ( 0.551 1.183 0.498) 1.396 12.274 ( 0.597 -1.201 -0.143) 1.348 12.320 ( -0.652 1.275 1.171) 1.850 12.353 ( -0.628 -1.572 0.530) 1.774 13.183 ( 0.648 0.617 1.059) 1.387 13.203 ( 0.597 -1.174 0.692) 1.488 13.250 ( -0.202 -0.023 0.770) 0.796 13.256 ( -0.099 -0.536 0.678) 0.870 13.291 ( -0.446 0.690 1.332) 1.566 13.300 ( -0.930 -0.137 1.659) 1.907 13.346 ( -0.901 0.513 -0.389) 1.107 13.355 ( -0.840 -0.363 0.034) 0.916 14.154 ( 0.336 0.097 -0.220) 0.413 14.156 ( 0.390 -0.094 -0.218) 0.456 14.182 ( -0.189 0.302 0.173) 0.396 14.190 ( -0.250 -0.442 0.045) 0.510 ======================= Grid point 51 (23/40) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 6.954 3.297 3.696) 8.538 0.530 ( 1.870 -5.460 0.889) 5.839 0.616 ( 0.781 4.668 1.096) 4.858 0.681 ( -0.528 -0.678 1.136) 1.424 0.755 ( 0.225 -0.531 4.816) 4.850 0.781 ( 2.825 -1.770 3.824) 5.073 0.819 ( -1.707 3.068 2.325) 4.211 0.828 ( 0.987 2.235 -0.107) 2.446 0.912 ( -0.012 -3.027 2.777) 4.108 0.948 ( -1.237 -2.518 2.962) 4.080 0.979 ( -2.350 -1.521 2.133) 3.519 0.997 ( -1.760 -2.139 2.164) 3.514 1.138 ( 3.720 3.834 3.573) 6.427 1.209 ( 3.072 -0.182 0.739) 3.165 1.216 ( 2.708 1.749 -0.961) 3.364 1.258 ( -0.815 0.423 -0.341) 0.979 1.311 ( -1.369 3.583 0.021) 3.836 1.360 ( -1.919 -0.292 0.639) 2.044 1.407 ( -3.285 -0.296 -0.470) 3.331 1.429 ( -4.212 -1.319 -2.057) 4.870 1.492 ( -1.583 0.793 -1.268) 2.178 1.501 ( -3.094 0.978 -0.412) 3.271 1.516 ( -1.951 -0.867 -4.771) 5.226 1.539 ( -1.621 -1.434 -1.049) 2.405 1.776 ( 1.036 1.031 -1.027) 1.786 1.796 ( -0.251 1.102 -1.726) 2.063 1.812 ( 1.067 -1.973 -1.414) 2.652 1.834 ( -0.581 -2.119 -2.987) 3.709 2.092 ( 3.791 1.663 1.543) 4.418 2.127 ( 4.031 -1.473 0.787) 4.364 2.247 ( -3.752 1.060 -0.068) 3.900 2.276 ( -3.225 -1.502 -0.517) 3.595 2.378 ( 4.615 0.882 1.696) 4.995 2.395 ( 4.399 -0.705 1.586) 4.729 2.531 ( -1.159 0.163 0.236) 1.194 2.538 ( -1.149 -0.408 0.235) 1.241 3.062 ( 1.262 1.513 -1.710) 2.608 3.085 ( 0.725 -0.028 -2.267) 2.381 3.093 ( 0.418 0.292 -1.859) 1.928 3.117 ( -0.296 -1.345 -2.368) 2.740 3.420 ( 1.178 1.135 0.464) 1.700 3.455 ( 0.815 -1.802 0.152) 1.984 3.474 ( -1.378 0.372 -0.099) 1.430 3.494 ( -0.923 -1.123 -0.148) 1.461 3.538 ( -0.000 3.156 0.541) 3.202 3.559 ( -0.911 2.330 0.342) 2.526 3.597 ( -0.001 -2.106 -0.612) 2.193 3.606 ( -0.446 -1.926 -0.652) 2.082 5.771 ( 2.965 1.105 -0.704) 3.242 5.795 ( 2.752 -0.998 -1.185) 3.159 5.885 ( -2.467 0.489 -0.285) 2.531 5.900 ( -2.190 -0.828 -0.807) 2.476 6.579 ( 0.747 2.000 -0.265) 2.151 6.612 ( -0.004 0.456 -0.493) 0.672 6.620 ( -0.211 0.037 -0.606) 0.643 6.654 ( -0.888 -1.584 -0.848) 2.004 7.135 ( 2.199 0.421 0.024) 2.240 7.140 ( 2.089 0.000 -0.025) 2.089 7.225 ( -2.031 0.051 1.801) 2.715 7.229 ( -2.068 -0.316 1.795) 2.756 8.631 ( 2.944 0.569 -0.902) 3.131 8.654 ( 3.113 -1.453 -1.472) 3.738 8.738 ( -2.134 -0.154 -0.967) 2.348 8.758 ( -1.497 -1.848 -0.432) 2.417 8.838 ( 0.073 1.787 0.724) 1.930 8.864 ( 0.570 -0.721 -0.149) 0.931 8.903 ( -2.303 1.166 -1.124) 2.815 8.920 ( -1.300 -0.494 -0.408) 1.449 9.115 ( 2.021 2.094 -4.105) 5.032 9.149 ( 2.694 -0.477 -4.797) 5.522 9.247 ( -3.983 1.479 0.180) 4.253 9.289 ( -3.481 -1.845 -0.665) 3.996 9.675 ( 3.433 1.218 2.971) 4.700 9.684 ( 2.758 0.419 3.194) 4.240 9.788 ( -1.762 -0.569 3.632) 4.077 9.794 ( -1.888 -1.049 3.207) 3.866 11.337 ( 0.935 2.506 -0.698) 2.764 11.370 ( 0.028 0.614 -0.948) 1.130 11.408 ( -0.664 -0.687 -0.821) 1.260 11.439 ( -1.529 -2.221 -1.067) 2.900 11.560 ( 0.044 0.391 -0.491) 0.629 11.566 ( -0.027 0.411 -0.854) 0.948 11.568 ( 0.176 -0.179 -0.609) 0.659 11.572 ( 0.026 -0.323 -0.568) 0.654 11.605 ( 0.400 1.147 -0.128) 1.221 11.611 ( 0.061 1.025 0.192) 1.044 11.639 ( -0.016 -1.091 0.431) 1.173 11.647 ( -0.370 -1.295 0.296) 1.380 11.681 ( 0.548 0.656 0.798) 1.170 11.693 ( 0.745 -0.354 0.528) 0.979 11.701 ( -0.437 1.023 0.323) 1.158 11.724 ( -0.765 -0.960 0.026) 1.228 12.261 ( 1.004 1.231 0.799) 1.778 12.290 ( 1.071 -1.221 0.229) 1.640 12.304 ( -1.059 1.275 1.133) 2.008 12.336 ( -1.152 -1.512 0.541) 1.977 13.199 ( 1.132 0.419 1.123) 1.649 13.216 ( 0.832 -1.204 1.189) 1.885 13.243 ( -0.809 0.124 0.757) 1.114 13.250 ( -0.508 -0.457 0.739) 1.007 13.282 ( -0.116 0.927 1.186) 1.510 13.294 ( 0.424 -0.260 0.801) 0.943 13.324 ( -1.440 0.673 -0.184) 1.600 13.335 ( -1.302 -0.328 0.011) 1.343 14.161 ( 0.452 0.161 -0.300) 0.566 14.165 ( 0.554 -0.162 -0.307) 0.654 14.177 ( -0.349 0.274 -0.056) 0.447 14.184 ( -0.423 -0.343 -0.141) 0.562 ======================= Grid point 52 (24/40) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -3.942 0.664 0.005) 3.998 0.574 ( 3.942 0.664 0.005) 3.998 0.607 ( -7.053 -2.039 -0.711) 7.376 0.607 ( 7.053 -2.039 -0.711) 7.376 0.777 ( -2.504 3.816 2.918) 5.417 0.777 ( 2.504 3.816 2.918) 5.417 0.847 ( -2.073 -1.495 1.879) 3.172 0.847 ( 2.073 -1.495 1.879) 3.172 0.910 ( -0.429 0.726 1.458) 1.684 0.910 ( 0.429 0.726 1.458) 1.684 0.961 ( -1.046 -5.045 3.283) 6.109 0.961 ( 1.046 -5.045 3.283) 6.109 1.205 ( -3.260 5.045 1.563) 6.207 1.205 ( 3.260 5.045 1.563) 6.207 1.262 ( -1.624 0.828 -1.508) 2.366 1.262 ( 1.624 0.828 -1.508) 2.366 1.310 ( -2.415 1.076 -0.548) 2.700 1.310 ( 2.415 1.076 -0.548) 2.700 1.371 ( -0.830 -3.207 -1.419) 3.604 1.371 ( 0.830 -3.207 -1.419) 3.604 1.469 ( -0.215 2.151 -1.125) 2.437 1.469 ( 0.215 2.151 -1.125) 2.437 1.516 ( -0.933 -1.604 -2.073) 2.782 1.516 ( 0.933 -1.604 -2.073) 2.782 1.789 ( -0.513 1.060 -1.123) 1.628 1.789 ( 0.513 1.060 -1.123) 1.628 1.825 ( -0.466 -2.091 -2.452) 3.256 1.825 ( 0.466 -2.091 -2.452) 3.256 2.168 ( -4.110 1.696 0.498) 4.474 2.168 ( 4.110 1.696 0.498) 4.474 2.206 ( -3.877 -1.716 0.029) 4.240 2.206 ( 3.877 -1.716 0.029) 4.240 2.474 ( -4.818 0.395 2.291) 5.350 2.474 ( 4.818 0.395 2.291) 5.350 2.484 ( -4.436 -0.540 2.338) 5.044 2.484 ( 4.436 -0.540 2.338) 5.044 3.082 ( -0.762 1.260 -1.848) 2.363 3.082 ( 0.762 1.260 -1.848) 2.363 3.107 ( -0.774 -1.020 -2.349) 2.676 3.107 ( 0.774 -1.020 -2.349) 2.676 3.445 ( -1.517 0.761 0.080) 1.699 3.445 ( 1.517 0.761 0.080) 1.699 3.474 ( -1.112 -1.686 0.035) 2.020 3.474 ( 1.112 -1.686 0.035) 2.020 3.544 ( -0.632 2.951 0.565) 3.071 3.544 ( 0.632 2.951 0.565) 3.071 3.600 ( -0.268 -2.059 -0.640) 2.173 3.600 ( 0.268 -2.059 -0.640) 2.173 5.828 ( -2.676 1.035 -0.736) 2.962 5.828 ( 2.676 1.035 -0.736) 2.962 5.853 ( -2.437 -1.140 -0.996) 2.869 5.853 ( 2.437 -1.140 -0.996) 2.869 6.595 ( -1.032 1.960 -0.394) 2.249 6.595 ( 1.032 1.960 -0.394) 2.249 6.635 ( -1.108 -1.566 -0.730) 2.052 6.635 ( 1.108 -1.566 -0.730) 2.052 7.173 ( -0.504 0.895 0.797) 1.300 7.173 ( 0.504 0.895 0.797) 1.300 7.192 ( -0.498 -0.825 0.965) 1.364 7.192 ( 0.498 -0.825 0.965) 1.364 8.686 ( -2.546 0.623 -1.153) 2.863 8.686 ( 2.546 0.623 -1.153) 2.863 8.718 ( -2.550 -2.543 -1.190) 3.792 8.718 ( 2.550 -2.543 -1.190) 3.792 8.851 ( -1.442 2.613 -0.095) 2.986 8.851 ( 1.442 2.613 -0.095) 2.986 8.893 ( -1.218 -1.488 0.158) 1.929 8.893 ( 1.218 -1.488 0.158) 1.929 9.161 ( -2.590 3.293 -2.392) 4.824 9.161 ( 2.590 3.293 -2.392) 4.824 9.227 ( -2.841 -2.526 -2.636) 4.626 9.227 ( 2.841 -2.526 -2.636) 4.626 9.719 ( -0.117 2.007 3.193) 3.773 9.719 ( 0.117 2.007 3.193) 3.773 9.763 ( -0.268 -1.934 4.060) 4.505 9.763 ( 0.268 -1.934 4.060) 4.505 11.358 ( -1.192 2.468 -0.312) 2.759 11.358 ( 1.192 2.468 -0.312) 2.759 11.413 ( -1.102 -2.514 -1.343) 3.055 11.413 ( 1.102 -2.514 -1.343) 3.055 11.563 ( -0.185 0.426 -0.681) 0.824 11.563 ( 0.185 0.426 -0.681) 0.824 11.571 ( -0.154 -0.386 -0.734) 0.843 11.571 ( 0.154 -0.386 -0.734) 0.843 11.610 ( -0.150 1.431 0.045) 1.439 11.610 ( 0.150 1.431 0.045) 1.439 11.641 ( -0.236 -1.442 0.322) 1.496 11.641 ( 0.236 -1.442 0.322) 1.496 11.692 ( -0.548 0.868 0.559) 1.169 11.692 ( 0.548 0.868 0.559) 1.169 11.708 ( -0.861 -0.661 0.325) 1.133 11.708 ( 0.861 -0.661 0.325) 1.133 12.282 ( -1.202 1.300 1.072) 2.070 12.282 ( 1.202 1.300 1.072) 2.070 12.313 ( -1.318 -1.393 0.441) 1.968 12.313 ( 1.318 -1.393 0.441) 1.968 13.222 ( -1.284 0.235 1.049) 1.674 13.222 ( 1.284 0.235 1.049) 1.674 13.234 ( -1.057 -0.859 1.233) 1.837 13.234 ( 1.057 -0.859 1.233) 1.837 13.296 ( -1.385 0.976 0.182) 1.704 13.296 ( 1.385 0.976 0.182) 1.704 13.311 ( -1.186 -0.370 0.219) 1.261 13.311 ( 1.186 -0.370 0.219) 1.261 14.170 ( -0.432 0.240 -0.243) 0.551 14.170 ( 0.432 0.240 -0.243) 0.551 14.175 ( -0.523 -0.262 -0.291) 0.653 14.175 ( 0.523 -0.262 -0.291) 0.653 ======================= Grid point 63 (25/40) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 0.000 7.421) 7.421 0.659 ( 0.000 0.000 -4.001) 4.001 0.787 ( 0.000 0.000 10.852) 10.852 0.804 ( 0.000 0.000 4.643) 4.643 0.812 ( 0.000 0.000 -0.106) 0.106 0.848 ( 0.000 0.000 1.333) 1.333 0.918 ( 0.000 0.000 10.650) 10.650 0.928 ( 0.000 0.000 -0.063) 0.063 0.928 ( 0.000 0.000 5.527) 5.527 0.997 ( 0.000 0.000 3.583) 3.583 1.066 ( 0.000 0.000 0.643) 0.643 1.073 ( 0.000 0.000 4.049) 4.049 1.078 ( 0.000 0.000 -2.325) 2.325 1.115 ( 0.000 0.000 -1.890) 1.890 1.274 ( 0.000 0.000 3.323) 3.323 1.314 ( 0.000 0.000 1.532) 1.532 1.347 ( 0.000 0.000 0.360) 0.360 1.359 ( 0.000 0.000 -1.291) 1.291 1.442 ( 0.000 0.000 4.731) 4.731 1.507 ( 0.000 0.000 1.357) 1.357 1.510 ( 0.000 0.000 1.572) 1.572 1.571 ( 0.000 0.000 -0.738) 0.738 1.612 ( 0.000 0.000 -3.321) 3.321 1.627 ( 0.000 0.000 -1.182) 1.182 1.695 ( 0.000 0.000 -1.741) 1.741 1.753 ( 0.000 0.000 1.924) 1.924 1.791 ( 0.000 0.000 -4.350) 4.350 1.807 ( 0.000 0.000 0.359) 0.359 2.063 ( 0.000 0.000 2.127) 2.127 2.068 ( 0.000 0.000 1.484) 1.484 2.203 ( 0.000 0.000 -5.756) 5.756 2.227 ( 0.000 0.000 -7.179) 7.179 2.322 ( 0.000 0.000 0.123) 0.123 2.344 ( 0.000 0.000 -1.108) 1.108 2.462 ( 0.000 0.000 0.314) 0.314 2.478 ( 0.000 0.000 -0.346) 0.346 2.999 ( 0.000 0.000 -0.123) 0.123 3.025 ( 0.000 0.000 -1.649) 1.649 3.048 ( 0.000 0.000 -1.007) 1.007 3.083 ( 0.000 0.000 -2.852) 2.852 3.406 ( 0.000 0.000 1.154) 1.154 3.456 ( 0.000 0.000 -1.207) 1.207 3.513 ( 0.000 0.000 2.043) 2.043 3.514 ( 0.000 0.000 0.477) 0.477 3.542 ( 0.000 0.000 -0.863) 0.863 3.555 ( 0.000 0.000 1.297) 1.297 3.591 ( 0.000 0.000 -1.729) 1.729 3.610 ( 0.000 0.000 -1.558) 1.558 5.694 ( 0.000 0.000 0.242) 0.242 5.727 ( 0.000 0.000 -1.289) 1.289 5.936 ( 0.000 0.000 0.190) 0.190 5.939 ( 0.000 0.000 -0.083) 0.083 6.547 ( 0.000 0.000 1.128) 1.128 6.600 ( 0.000 0.000 -0.967) 0.967 6.621 ( 0.000 0.000 0.320) 0.320 6.665 ( 0.000 0.000 -1.235) 1.235 7.076 ( 0.000 0.000 -0.152) 0.152 7.085 ( 0.000 0.000 -0.570) 0.570 7.309 ( 0.000 0.000 1.750) 1.750 7.314 ( 0.000 0.000 1.483) 1.483 8.571 ( 0.000 0.000 0.306) 0.306 8.596 ( 0.000 0.000 -0.821) 0.821 8.774 ( 0.000 0.000 0.039) 0.039 8.801 ( 0.000 0.000 1.022) 1.022 8.834 ( 0.000 0.000 -0.739) 0.739 8.863 ( 0.000 0.000 -0.824) 0.824 8.875 ( 0.000 0.000 2.165) 2.165 8.934 ( 0.000 0.000 -6.864) 6.864 8.934 ( 0.000 0.000 -0.767) 0.767 9.000 ( 0.000 0.000 -6.583) 6.583 9.425 ( 0.000 0.000 2.502) 2.502 9.434 ( 0.000 0.000 1.522) 1.522 9.587 ( 0.000 0.000 2.116) 2.116 9.618 ( 0.000 0.000 0.440) 0.440 9.872 ( 0.000 0.000 1.595) 1.595 9.874 ( 0.000 0.000 1.225) 1.225 11.295 ( 0.000 0.000 0.847) 0.847 11.342 ( 0.000 0.000 -1.654) 1.654 11.427 ( 0.000 0.000 0.624) 0.624 11.467 ( 0.000 0.000 -1.520) 1.520 11.542 ( 0.000 0.000 -0.009) 0.009 11.548 ( 0.000 0.000 -0.424) 0.424 11.558 ( 0.000 0.000 -0.103) 0.103 11.570 ( 0.000 0.000 -0.636) 0.636 11.589 ( 0.000 0.000 0.948) 0.948 11.609 ( 0.000 0.000 0.001) 0.001 11.668 ( 0.000 0.000 0.566) 0.566 11.677 ( 0.000 0.000 0.197) 0.197 11.681 ( 0.000 0.000 0.890) 0.890 11.683 ( 0.000 0.000 0.250) 0.250 11.698 ( 0.000 0.000 0.296) 0.296 11.737 ( 0.000 0.000 -1.117) 1.117 12.250 ( 0.000 0.000 1.305) 1.305 12.276 ( 0.000 0.000 -0.129) 0.129 12.335 ( 0.000 0.000 0.890) 0.890 12.371 ( 0.000 0.000 -0.787) 0.787 13.187 ( 0.000 0.000 0.817) 0.817 13.206 ( 0.000 0.000 -0.150) 0.150 13.280 ( 0.000 0.000 0.646) 0.646 13.288 ( 0.000 0.000 1.130) 1.130 13.290 ( 0.000 0.000 0.362) 0.362 13.330 ( 0.000 0.000 -0.951) 0.951 13.343 ( 0.000 0.000 1.229) 1.229 13.370 ( 0.000 0.000 -0.133) 0.133 14.149 ( 0.000 0.000 0.027) 0.027 14.151 ( 0.000 0.000 -0.068) 0.068 14.187 ( 0.000 0.000 0.314) 0.314 14.197 ( 0.000 0.000 -0.191) 0.191 ======================= Grid point 64 (26/40) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 5.074 0.000 5.022) 7.140 0.632 ( -2.335 0.000 -2.098) 3.140 0.664 ( -8.770 0.000 12.565) 15.323 0.797 ( -2.327 0.000 -0.252) 2.341 0.830 ( 1.809 0.000 0.090) 1.811 0.847 ( 1.304 0.000 4.522) 4.707 0.874 ( -5.808 0.000 3.045) 6.558 0.896 ( -1.332 0.000 3.581) 3.821 0.976 ( 1.423 0.000 5.866) 6.037 1.043 ( -0.398 0.000 0.606) 0.725 1.049 ( -1.137 0.000 4.133) 4.286 1.059 ( 4.028 0.000 0.916) 4.131 1.118 ( 1.909 0.000 0.394) 1.949 1.130 ( 2.012 0.000 -1.791) 2.693 1.238 ( -5.311 0.000 2.527) 5.881 1.275 ( -0.085 0.000 3.448) 3.449 1.304 ( -3.394 0.000 0.003) 3.394 1.360 ( 0.039 0.000 -1.169) 1.170 1.431 ( -1.528 0.000 0.660) 1.664 1.485 ( -2.491 0.000 1.668) 2.998 1.496 ( -3.585 0.000 -2.228) 4.221 1.549 ( -2.272 0.000 -0.885) 2.439 1.579 ( -2.947 0.000 -0.165) 2.952 1.589 ( -2.690 0.000 -0.789) 2.803 1.717 ( 1.839 0.000 -1.229) 2.212 1.749 ( -0.149 0.000 -0.588) 0.607 1.789 ( -0.111 0.000 -3.828) 3.829 1.809 ( -0.208 0.000 -0.822) 0.848 2.070 ( 1.203 0.000 2.149) 2.463 2.094 ( 2.246 0.000 0.839) 2.398 2.268 ( 6.427 0.000 -1.883) 6.697 2.293 ( 6.512 0.000 -3.311) 7.306 2.300 ( -2.278 0.000 0.247) 2.291 2.326 ( -1.907 0.000 -1.092) 2.198 2.492 ( 2.668 0.000 -0.249) 2.680 2.503 ( 2.242 0.000 -0.784) 2.375 3.006 ( 0.773 0.000 -0.278) 0.821 3.032 ( 0.681 0.000 -1.710) 1.840 3.052 ( 0.367 0.000 -1.023) 1.087 3.083 ( 0.008 0.000 -2.691) 2.691 3.410 ( 0.518 0.000 1.057) 1.177 3.456 ( -0.078 0.000 -1.179) 1.181 3.510 ( -0.355 0.000 0.683) 0.770 3.513 ( 0.000 0.000 1.990) 1.990 3.538 ( -0.440 0.000 -0.733) 0.855 3.549 ( -0.602 0.000 1.325) 1.455 3.590 ( -0.098 0.000 -1.734) 1.737 3.606 ( -0.376 0.000 -1.598) 1.642 5.710 ( 1.646 0.000 0.150) 1.653 5.741 ( 1.473 0.000 -1.315) 1.975 5.921 ( -1.604 0.000 0.104) 1.608 5.927 ( -1.310 0.000 -0.328) 1.350 6.551 ( 0.359 0.000 0.934) 1.001 6.596 ( -0.482 0.000 -0.989) 1.100 6.621 ( 0.083 0.000 0.424) 0.432 6.661 ( -0.350 0.000 -1.225) 1.275 7.091 ( 1.639 0.000 -0.061) 1.640 7.099 ( 1.552 0.000 -0.431) 1.610 7.294 ( -1.577 0.000 1.596) 2.244 7.299 ( -1.542 0.000 1.332) 2.037 8.580 ( 1.055 0.000 -0.056) 1.056 8.604 ( 0.913 0.000 -1.212) 1.517 8.771 ( -0.433 0.000 0.831) 0.937 8.803 ( 0.221 0.000 1.009) 1.033 8.829 ( -0.391 0.000 -0.197) 0.438 8.865 ( -1.122 0.000 -1.236) 1.670 8.884 ( 0.899 0.000 1.615) 1.849 8.933 ( -0.128 0.000 -0.587) 0.601 8.951 ( 2.638 0.000 -6.171) 6.711 9.005 ( 0.966 0.000 -6.120) 6.195 9.355 ( -5.741 0.000 2.014) 6.084 9.382 ( -4.663 0.000 0.655) 4.709 9.635 ( 4.012 0.000 2.335) 4.642 9.663 ( 3.502 0.000 1.025) 3.649 9.868 ( -0.334 0.000 1.775) 1.806 9.872 ( -0.304 0.000 1.538) 1.567 11.300 ( 0.569 0.000 0.814) 0.993 11.345 ( 0.320 0.000 -1.484) 1.518 11.419 ( -0.803 0.000 0.430) 0.911 11.458 ( -0.965 0.000 -1.519) 1.800 11.543 ( 0.107 0.000 -0.194) 0.222 11.548 ( -0.065 0.000 -0.416) 0.421 11.557 ( -0.016 0.000 -0.140) 0.140 11.569 ( -0.097 0.000 -0.668) 0.675 11.591 ( 0.142 0.000 0.802) 0.814 11.607 ( -0.218 0.000 0.051) 0.224 11.669 ( 0.007 0.000 0.529) 0.529 11.675 ( -0.135 0.000 0.220) 0.258 11.681 ( 0.096 0.000 0.765) 0.771 11.687 ( 0.331 0.000 0.181) 0.377 11.698 ( 0.051 0.000 0.394) 0.397 11.734 ( -0.312 0.000 -1.000) 1.047 12.256 ( 0.666 0.000 1.331) 1.488 12.283 ( 0.767 0.000 -0.128) 0.778 12.330 ( -0.543 0.000 1.003) 1.141 12.366 ( -0.542 0.000 -0.710) 0.894 13.195 ( 0.794 0.000 0.863) 1.173 13.215 ( 0.996 0.000 -0.195) 1.015 13.275 ( -0.431 0.000 0.906) 1.004 13.283 ( -0.583 0.000 1.130) 1.271 13.292 ( 0.147 0.000 0.179) 0.231 13.323 ( -0.751 0.000 -0.878) 1.156 13.330 ( -1.244 0.000 1.319) 1.813 13.360 ( -1.028 0.000 -0.204) 1.048 14.151 ( 0.221 0.000 0.004) 0.221 14.154 ( 0.313 0.000 -0.126) 0.338 14.183 ( -0.360 0.000 0.243) 0.435 14.193 ( -0.404 0.000 -0.222) 0.461 ======================= Grid point 65 (27/40) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 3.354 0.000 1.026) 3.507 0.562 ( -0.408 0.000 9.658) 9.666 0.591 ( -1.755 0.000 -0.507) 1.827 0.763 ( -4.938 0.000 -0.197) 4.942 0.764 ( -0.006 0.000 2.329) 2.329 0.838 ( -1.214 0.000 0.485) 1.307 0.886 ( 1.888 0.000 4.007) 4.430 0.894 ( 1.128 0.000 2.105) 2.388 0.931 ( -5.633 0.000 3.162) 6.460 0.969 ( -4.635 0.000 -0.537) 4.666 1.092 ( 2.294 0.000 3.429) 4.125 1.116 ( 2.834 0.000 1.879) 3.400 1.137 ( -0.175 0.000 0.649) 0.672 1.182 ( -0.531 0.000 1.347) 1.447 1.198 ( 4.474 0.000 -1.502) 4.719 1.242 ( -3.341 0.000 -2.033) 3.911 1.259 ( -1.895 0.000 3.602) 4.070 1.348 ( -1.756 0.000 -0.800) 1.929 1.378 ( -2.409 0.000 0.405) 2.443 1.436 ( -2.615 0.000 -2.040) 3.317 1.443 ( -1.198 0.000 1.098) 1.625 1.497 ( -3.102 0.000 -1.026) 3.267 1.504 ( -2.776 0.000 1.005) 2.952 1.551 ( -2.532 0.000 -0.332) 2.554 1.746 ( 1.104 0.000 -1.368) 1.758 1.752 ( 0.404 0.000 -1.698) 1.746 1.789 ( 0.094 0.000 -3.240) 3.241 1.801 ( -0.511 0.000 -2.395) 2.449 2.107 ( 2.782 0.000 1.746) 3.284 2.144 ( 3.008 0.000 -0.121) 3.011 2.245 ( -3.436 0.000 0.606) 3.489 2.278 ( -3.138 0.000 -1.005) 3.295 2.401 ( 6.987 0.000 1.496) 7.145 2.426 ( 6.857 0.000 0.509) 6.876 2.528 ( 0.567 0.000 -0.136) 0.583 2.539 ( 0.983 0.000 -0.432) 1.074 3.024 ( 0.994 0.000 -0.689) 1.210 3.043 ( 0.251 0.000 -1.664) 1.683 3.062 ( 0.738 0.000 -1.222) 1.428 3.082 ( -0.167 0.000 -2.266) 2.272 3.425 ( 0.978 0.000 0.711) 1.209 3.453 ( -0.238 0.000 -0.837) 0.870 3.504 ( -0.141 0.000 0.724) 0.737 3.515 ( 0.204 0.000 1.844) 1.855 3.525 ( -0.905 0.000 -0.394) 0.987 3.535 ( -0.809 0.000 1.442) 1.654 3.589 ( -0.026 0.000 -1.755) 1.755 3.597 ( -0.473 0.000 -1.685) 1.750 5.753 ( 2.866 0.000 -0.058) 2.866 5.778 ( 2.490 0.000 -1.328) 2.822 5.879 ( -2.749 0.000 -0.049) 2.750 5.892 ( -2.452 0.000 -0.778) 2.573 6.559 ( 0.534 0.000 0.494) 0.728 6.584 ( -0.747 0.000 -0.610) 0.965 6.626 ( 0.500 0.000 0.101) 0.510 6.652 ( -0.669 0.000 -1.042) 1.238 7.132 ( 2.679 0.000 0.206) 2.687 7.139 ( 2.571 0.000 -0.053) 2.572 7.254 ( -2.581 0.000 1.181) 2.838 7.260 ( -2.613 0.000 0.945) 2.779 8.614 ( 2.551 0.000 -0.514) 2.602 8.635 ( 2.488 0.000 -1.691) 3.008 8.748 ( -2.120 0.000 0.507) 2.180 8.808 ( 0.349 0.000 0.942) 1.005 8.809 ( -4.366 0.000 -2.402) 4.983 8.822 ( -0.381 0.000 0.398) 0.551 8.903 ( 1.006 0.000 0.959) 1.390 8.929 ( -0.369 0.000 -0.141) 0.395 9.019 ( 3.905 0.000 -3.095) 4.982 9.050 ( 3.785 0.000 -4.483) 5.868 9.249 ( -5.196 0.000 1.035) 5.298 9.291 ( -5.010 0.000 -0.946) 5.098 9.705 ( 3.145 0.000 2.163) 3.817 9.720 ( 2.344 0.000 1.574) 2.823 9.861 ( -0.472 0.000 2.395) 2.441 9.863 ( -0.592 0.000 2.189) 2.268 11.315 ( 1.073 0.000 0.722) 1.294 11.349 ( -0.058 0.000 -0.640) 0.643 11.404 ( -0.455 0.000 -0.437) 0.630 11.435 ( -1.418 0.000 -1.564) 2.111 11.545 ( 0.034 0.000 -0.429) 0.430 11.546 ( -0.079 0.000 -0.427) 0.434 11.558 ( 0.159 0.000 -0.310) 0.348 11.567 ( -0.199 0.000 -0.681) 0.709 11.594 ( 0.188 0.000 0.535) 0.567 11.602 ( -0.272 0.000 0.171) 0.321 11.669 ( 0.031 0.000 0.440) 0.441 11.673 ( -0.164 0.000 0.273) 0.318 11.685 ( 0.215 0.000 0.666) 0.700 11.691 ( 0.017 0.000 0.209) 0.210 11.702 ( 0.482 0.000 0.210) 0.526 11.725 ( -0.575 0.000 -0.696) 0.903 12.273 ( 1.108 0.000 1.369) 1.761 12.302 ( 1.217 0.000 -0.173) 1.230 12.316 ( -0.913 0.000 1.238) 1.538 12.351 ( -1.058 0.000 -0.493) 1.167 13.215 ( 1.312 0.000 0.951) 1.620 13.239 ( 1.416 0.000 -0.255) 1.439 13.268 ( -0.901 0.000 1.052) 1.385 13.270 ( 0.008 0.000 1.213) 1.213 13.294 ( -0.273 0.000 0.477) 0.550 13.304 ( -1.369 0.000 -0.688) 1.532 13.307 ( -0.796 0.000 0.836) 1.154 13.336 ( -1.386 0.000 -0.319) 1.422 14.156 ( 0.388 0.000 -0.027) 0.389 14.161 ( 0.503 0.000 -0.241) 0.558 14.175 ( -0.528 0.000 0.099) 0.537 14.183 ( -0.596 0.000 -0.290) 0.663 ======================= Grid point 66 (28/40) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -0.770 0.000 -0.139) 0.782 0.570 ( 0.770 0.000 -0.139) 0.782 0.651 ( -7.954 0.000 2.889) 8.462 0.651 ( 7.954 0.000 2.889) 8.462 0.798 ( -2.703 0.000 2.498) 3.681 0.798 ( 2.703 0.000 2.498) 3.681 0.887 ( -2.912 0.000 -0.593) 2.972 0.887 ( 2.912 0.000 -0.593) 2.972 0.907 ( -0.255 0.000 1.685) 1.705 0.907 ( 0.255 0.000 1.685) 1.705 1.121 ( -1.158 0.000 1.873) 2.202 1.121 ( 1.158 0.000 1.873) 2.202 1.183 ( -4.226 0.000 3.724) 5.633 1.183 ( 4.226 0.000 3.724) 5.633 1.194 ( -1.509 0.000 -1.188) 1.920 1.194 ( 1.509 0.000 -1.188) 1.920 1.293 ( -4.012 0.000 -1.098) 4.159 1.293 ( 4.012 0.000 -1.098) 4.159 1.383 ( -2.371 0.000 1.092) 2.610 1.383 ( 2.371 0.000 1.092) 2.610 1.450 ( -1.679 0.000 -0.253) 1.698 1.450 ( 1.679 0.000 -0.253) 1.698 1.504 ( -2.017 0.000 -0.496) 2.078 1.504 ( 2.017 0.000 -0.496) 2.078 1.757 ( -0.083 0.000 -1.571) 1.574 1.757 ( 0.083 0.000 -1.571) 1.574 1.793 ( -0.343 0.000 -2.938) 2.958 1.793 ( 0.343 0.000 -2.938) 2.958 2.165 ( -2.826 0.000 0.865) 2.955 2.165 ( 2.826 0.000 0.865) 2.955 2.219 ( -2.654 0.000 -0.471) 2.696 2.219 ( 2.654 0.000 -0.471) 2.696 2.501 ( -3.440 0.000 1.063) 3.601 2.501 ( 3.440 0.000 1.063) 3.601 2.521 ( -2.995 0.000 0.876) 3.120 2.521 ( 2.995 0.000 0.876) 3.120 3.039 ( -0.590 0.000 -1.210) 1.346 3.039 ( 0.590 0.000 -1.210) 1.346 3.075 ( -0.589 0.000 -1.745) 1.842 3.075 ( 0.589 0.000 -1.745) 1.842 3.443 ( -0.888 0.000 0.044) 0.889 3.443 ( 0.888 0.000 0.044) 0.889 3.509 ( -0.704 0.000 0.111) 0.712 3.509 ( 0.704 0.000 0.111) 0.712 3.522 ( -0.581 0.000 1.638) 1.738 3.522 ( 0.581 0.000 1.638) 1.738 3.590 ( -0.249 0.000 -1.749) 1.766 3.590 ( 0.249 0.000 -1.749) 1.766 5.805 ( -1.820 0.000 -0.527) 1.895 5.805 ( 1.820 0.000 -0.527) 1.895 5.847 ( -1.460 0.000 -0.768) 1.650 5.847 ( 1.460 0.000 -0.768) 1.650 6.570 ( -0.668 0.000 -0.034) 0.668 6.570 ( 0.668 0.000 -0.034) 0.668 6.638 ( -0.762 0.000 -0.543) 0.936 6.638 ( 0.762 0.000 -0.543) 0.936 7.175 ( -0.442 0.000 0.465) 0.642 7.175 ( 0.442 0.000 0.465) 0.642 7.218 ( -0.454 0.000 0.633) 0.779 7.218 ( 0.454 0.000 0.633) 0.779 8.663 ( -1.627 0.000 -0.767) 1.799 8.663 ( 1.627 0.000 -0.767) 1.799 8.732 ( -2.710 0.000 -1.775) 3.240 8.732 ( 2.710 0.000 -1.775) 3.240 8.815 ( -0.372 0.000 0.758) 0.844 8.815 ( 0.372 0.000 0.758) 0.844 8.919 ( -0.724 0.000 0.401) 0.828 8.919 ( 0.724 0.000 0.401) 0.828 9.083 ( -2.052 0.000 -1.679) 2.651 9.083 ( 2.052 0.000 -1.679) 2.651 9.211 ( -2.504 0.000 -1.617) 2.981 9.211 ( 2.504 0.000 -1.617) 2.981 9.740 ( -0.423 0.000 1.763) 1.813 9.740 ( 0.423 0.000 1.763) 1.813 9.856 ( -0.087 0.000 2.760) 2.762 9.856 ( 0.087 0.000 2.760) 2.762 11.337 ( -1.141 0.000 0.457) 1.229 11.337 ( 1.141 0.000 0.457) 1.229 11.410 ( -1.043 0.000 -1.465) 1.798 11.410 ( 1.043 0.000 -1.465) 1.798 11.545 ( -0.036 0.000 -0.461) 0.463 11.545 ( 0.036 0.000 -0.461) 0.463 11.562 ( -0.254 0.000 -0.555) 0.610 11.562 ( 0.254 0.000 -0.555) 0.610 11.598 ( -0.223 0.000 0.325) 0.394 11.598 ( 0.223 0.000 0.325) 0.394 11.670 ( -0.102 0.000 0.345) 0.360 11.670 ( 0.102 0.000 0.345) 0.360 11.689 ( -0.206 0.000 0.496) 0.537 11.689 ( 0.206 0.000 0.496) 0.537 11.713 ( -0.682 0.000 -0.289) 0.741 11.713 ( 0.682 0.000 -0.289) 0.741 12.295 ( -1.194 0.000 1.318) 1.779 12.295 ( 1.194 0.000 1.318) 1.779 12.328 ( -1.358 0.000 -0.235) 1.378 12.328 ( 1.358 0.000 -0.235) 1.378 13.240 ( -1.256 0.000 0.942) 1.570 13.240 ( 1.256 0.000 0.942) 1.570 13.275 ( -1.571 0.000 -0.377) 1.616 13.275 ( 1.571 0.000 -0.377) 1.616 13.278 ( -0.832 0.000 1.346) 1.582 13.278 ( 0.832 0.000 1.346) 1.582 13.313 ( -0.982 0.000 -0.277) 1.020 13.313 ( 0.982 0.000 -0.277) 1.020 14.165 ( -0.478 0.000 -0.017) 0.478 14.165 ( 0.478 0.000 -0.017) 0.478 14.172 ( -0.574 0.000 -0.301) 0.648 14.172 ( 0.574 0.000 -0.301) 0.648 ======================= Grid point 70 (29/40) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 8.418 3.791) 9.232 0.640 ( 0.000 -3.055 1.335) 3.334 0.746 ( 0.000 -2.317 5.968) 6.402 0.764 ( 0.000 -3.068 -1.300) 3.333 0.799 ( 0.000 1.787 6.898) 7.126 0.840 ( 0.000 -0.991 2.116) 2.337 0.938 ( 0.000 1.291 4.277) 4.467 0.949 ( 0.000 0.836 3.790) 3.881 0.960 ( 0.000 0.030 4.444) 4.445 0.995 ( 0.000 -1.250 4.507) 4.677 1.011 ( 0.000 -1.637 1.974) 2.564 1.040 ( 0.000 -1.671 2.771) 3.235 1.083 ( 0.000 1.349 -0.705) 1.522 1.108 ( 0.000 -0.933 -1.397) 1.680 1.308 ( 0.000 2.030 1.535) 2.545 1.326 ( 0.000 0.424 1.138) 1.214 1.387 ( 0.000 2.460 1.765) 3.028 1.397 ( 0.000 1.830 1.041) 2.105 1.470 ( 0.000 2.060 2.992) 3.633 1.495 ( 0.000 -0.712 0.814) 1.082 1.510 ( 0.000 0.503 1.177) 1.280 1.542 ( 0.000 -2.153 0.240) 2.166 1.607 ( 0.000 -0.116 -2.348) 2.351 1.617 ( 0.000 -0.805 -0.970) 1.261 1.703 ( 0.000 0.296 -1.166) 1.203 1.725 ( 0.000 -2.057 0.745) 2.188 1.783 ( 0.000 -1.108 -1.185) 1.622 1.783 ( 0.000 -0.601 -3.494) 3.545 2.073 ( 0.000 0.662 2.256) 2.352 2.077 ( 0.000 0.359 2.022) 2.054 2.203 ( 0.000 0.207 -5.886) 5.889 2.215 ( 0.000 -0.860 -6.495) 6.552 2.331 ( 0.000 0.716 -0.360) 0.802 2.343 ( 0.000 -0.267 -1.065) 1.098 2.464 ( 0.000 0.210 -0.001) 0.210 2.471 ( 0.000 -0.510 -0.279) 0.581 3.008 ( 0.000 0.718 -0.736) 1.028 3.020 ( 0.000 -0.406 -1.460) 1.515 3.055 ( 0.000 0.705 -1.325) 1.501 3.074 ( 0.000 -0.847 -2.255) 2.409 3.416 ( 0.000 1.161 0.874) 1.453 3.445 ( 0.000 -1.175 -0.280) 1.208 3.497 ( 0.000 -0.769 -0.316) 0.832 3.504 ( 0.000 -1.135 -0.172) 1.148 3.553 ( 0.000 2.047 0.627) 2.141 3.583 ( 0.000 1.369 0.327) 1.407 3.586 ( 0.000 -0.788 -0.856) 1.164 3.604 ( 0.000 -0.675 -0.711) 0.981 5.703 ( 0.000 0.733 -0.136) 0.746 5.719 ( 0.000 -0.700 -0.903) 1.143 5.935 ( 0.000 0.005 0.136) 0.136 5.937 ( 0.000 -0.166 -0.009) 0.166 6.570 ( 0.000 1.809 0.812) 1.982 6.603 ( 0.000 -0.988 0.642) 1.178 6.621 ( 0.000 1.144 -1.295) 1.728 6.651 ( 0.000 -1.281 -1.257) 1.795 7.080 ( 0.000 0.297 -0.253) 0.390 7.084 ( 0.000 -0.098 -0.463) 0.473 7.310 ( 0.000 0.081 1.650) 1.652 7.312 ( 0.000 -0.147 1.526) 1.533 8.572 ( 0.000 0.197 0.089) 0.216 8.584 ( 0.000 -0.906 -0.461) 1.017 8.761 ( 0.000 -0.093 -0.333) 0.345 8.780 ( 0.000 -1.638 0.439) 1.696 8.836 ( 0.000 0.248 -0.612) 0.661 8.858 ( 0.000 -0.039 0.325) 0.328 8.900 ( 0.000 -0.790 -2.172) 2.311 8.906 ( 0.000 0.423 0.065) 0.428 8.966 ( 0.000 2.408 -5.471) 5.978 9.003 ( 0.000 -0.707 -5.157) 5.205 9.440 ( 0.000 0.979 2.387) 2.581 9.445 ( 0.000 0.559 1.870) 1.952 9.594 ( 0.000 0.706 1.591) 1.741 9.610 ( 0.000 -0.680 0.722) 0.992 9.866 ( 0.000 -0.382 1.535) 1.582 9.866 ( 0.000 -0.480 1.385) 1.466 11.308 ( 0.000 1.073 -0.149) 1.083 11.330 ( 0.000 -0.965 -1.293) 1.613 11.436 ( 0.000 0.863 0.131) 0.872 11.456 ( 0.000 -0.917 -0.939) 1.313 11.553 ( 0.000 0.633 -0.170) 0.656 11.556 ( 0.000 0.337 -0.364) 0.496 11.558 ( 0.000 0.183 -0.173) 0.252 11.564 ( 0.000 -0.302 -0.364) 0.473 11.602 ( 0.000 1.016 0.734) 1.254 11.615 ( 0.000 0.226 0.197) 0.300 11.651 ( 0.000 -0.753 0.468) 0.887 11.660 ( 0.000 -1.122 0.090) 1.125 11.688 ( 0.000 0.198 0.572) 0.606 11.689 ( 0.000 0.195 0.945) 0.965 11.708 ( 0.000 0.912 -0.228) 0.940 11.727 ( 0.000 -0.833 -0.805) 1.158 12.256 ( 0.000 0.549 0.938) 1.087 12.269 ( 0.000 -0.615 0.218) 0.652 12.342 ( 0.000 0.681 0.507) 0.849 12.360 ( 0.000 -0.911 -0.344) 0.974 13.192 ( 0.000 0.437 0.642) 0.777 13.202 ( 0.000 -0.384 0.118) 0.401 13.267 ( 0.000 -0.620 0.547) 0.827 13.268 ( 0.000 -0.619 0.549) 0.828 13.317 ( 0.000 1.249 0.878) 1.526 13.336 ( 0.000 -0.532 0.740) 0.911 13.346 ( 0.000 0.916 -0.178) 0.933 13.363 ( 0.000 -0.619 -0.149) 0.636 14.149 ( 0.000 0.052 0.004) 0.052 14.150 ( 0.000 -0.034 -0.042) 0.054 14.189 ( 0.000 0.176 0.213) 0.276 14.194 ( 0.000 -0.261 -0.033) 0.263 ======================= Grid point 71 (30/40) ======================= q-point: ( 0.17 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 1.843 5.510 3.344) 6.704 0.603 ( -3.099 -1.498 5.254) 6.281 0.715 ( -4.791 2.482 3.260) 6.304 0.776 ( -0.341 -2.937 1.450) 3.293 0.790 ( 1.300 0.109 4.168) 4.367 0.838 ( -3.835 -2.182 4.491) 6.296 0.863 ( 0.354 0.602 1.792) 1.923 0.880 ( -4.170 -0.153 1.940) 4.602 0.977 ( -1.140 -2.523 2.530) 3.751 1.005 ( 0.874 -3.851 2.994) 4.955 1.040 ( 1.286 0.835 2.511) 2.942 1.044 ( -1.215 0.202 1.293) 1.786 1.121 ( 3.591 1.034 0.928) 3.850 1.136 ( 3.298 -0.049 -0.378) 3.320 1.260 ( -4.124 2.545 1.708) 5.138 1.291 ( -2.740 -0.098 0.464) 2.781 1.371 ( -0.695 4.152 3.299) 5.348 1.397 ( -0.115 1.596 1.458) 2.165 1.443 ( -2.701 1.359 -1.191) 3.250 1.469 ( -3.658 -0.988 -1.240) 3.987 1.505 ( -1.969 0.504 0.012) 2.032 1.523 ( -1.918 -1.705 0.104) 2.568 1.571 ( -2.687 -0.821 0.113) 2.812 1.576 ( -3.120 -1.062 -0.734) 3.376 1.722 ( 1.640 0.525 -1.146) 2.069 1.741 ( 0.908 -0.479 -1.675) 1.965 1.777 ( -0.284 -0.926 -2.362) 2.553 1.784 ( -0.240 -1.476 -2.179) 2.642 2.083 ( 1.311 0.982 2.121) 2.680 2.096 ( 1.796 -0.129 1.498) 2.342 2.260 ( 4.713 -0.207 -1.980) 5.116 2.271 ( 4.161 -1.143 -2.339) 4.908 2.320 ( 0.133 0.982 -0.753) 1.244 2.331 ( -0.388 0.038 -1.141) 1.206 2.493 ( 2.524 0.076 -0.456) 2.566 2.498 ( 2.353 -0.404 -0.710) 2.491 3.016 ( 0.794 0.751 -0.835) 1.376 3.028 ( 0.813 -0.368 -1.519) 1.762 3.057 ( 0.192 0.598 -1.343) 1.483 3.074 ( 0.033 -0.810 -2.184) 2.329 3.419 ( 0.387 1.056 0.815) 1.389 3.446 ( 0.163 -1.044 -0.326) 1.106 3.491 ( -0.624 -0.669 -0.020) 0.915 3.501 ( -0.327 -1.390 -0.259) 1.451 3.552 ( -0.124 2.111 0.700) 2.227 3.578 ( -0.470 1.403 0.375) 1.527 3.585 ( -0.107 -0.764 -0.839) 1.140 3.600 ( -0.343 -0.674 -0.722) 1.045 5.718 ( 1.627 0.711 -0.207) 1.787 5.733 ( 1.543 -0.652 -0.942) 1.922 5.921 ( -1.562 0.058 0.011) 1.563 5.924 ( -1.411 -0.251 -0.211) 1.448 6.572 ( 0.258 1.737 0.672) 1.880 6.605 ( 0.144 -0.812 0.439) 0.934 6.616 ( -0.476 1.045 -1.061) 1.563 6.647 ( -0.400 -1.334 -1.200) 1.839 7.095 ( 1.651 0.296 -0.152) 1.684 7.099 ( 1.610 -0.061 -0.339) 1.646 7.294 ( -1.611 0.070 1.506) 2.207 7.297 ( -1.589 -0.179 1.380) 2.112 8.581 ( 1.050 0.185 -0.284) 1.104 8.592 ( 0.993 -0.847 -0.858) 1.562 8.755 ( -0.708 -0.167 0.217) 0.759 8.775 ( -0.669 -1.832 0.346) 1.981 8.846 ( 0.787 0.106 -0.133) 0.805 8.857 ( -0.086 0.153 0.289) 0.338 8.911 ( 0.734 -0.356 -1.272) 1.511 8.913 ( 0.015 0.710 0.259) 0.756 8.976 ( 1.838 1.926 -5.634) 6.231 9.007 ( 0.957 -0.628 -5.273) 5.396 9.368 ( -5.966 0.920 1.643) 6.256 9.381 ( -5.416 -0.285 0.946) 5.505 9.650 ( 4.473 1.164 2.102) 5.077 9.665 ( 4.210 -0.093 1.443) 4.452 9.860 ( -0.555 -0.477 1.693) 1.845 9.862 ( -0.520 -0.643 1.604) 1.804 11.313 ( 0.594 1.095 -0.103) 1.250 11.335 ( 0.568 -0.882 -1.231) 1.618 11.425 ( -1.112 0.742 0.094) 1.340 11.446 ( -1.115 -1.006 -0.945) 1.775 11.553 ( -0.046 0.465 -0.252) 0.531 11.555 ( -0.070 0.495 -0.377) 0.627 11.558 ( -0.002 0.100 -0.218) 0.240 11.564 ( -0.080 -0.311 -0.405) 0.516 11.605 ( 0.222 1.066 0.616) 1.251 11.615 ( -0.001 0.472 0.195) 0.510 11.650 ( -0.141 -0.933 0.435) 1.039 11.658 ( -0.255 -1.204 0.097) 1.234 11.690 ( 0.200 0.320 0.732) 0.824 11.692 ( 0.336 0.099 0.594) 0.689 11.707 ( -0.074 0.859 -0.129) 0.872 11.725 ( -0.221 -0.762 -0.696) 1.056 12.262 ( 0.693 0.571 0.961) 1.315 12.276 ( 0.744 -0.635 0.230) 1.005 12.337 ( -0.528 0.692 0.596) 1.055 12.355 ( -0.529 -0.906 -0.268) 1.083 13.200 ( 0.775 0.442 0.715) 1.143 13.210 ( 0.871 -0.472 0.169) 1.005 13.263 ( -0.282 -0.386 0.627) 0.789 13.267 ( -0.128 -0.717 0.470) 0.867 13.312 ( -0.530 1.021 0.834) 1.421 13.327 ( -0.987 -0.385 0.983) 1.445 13.338 ( -0.812 0.917 -0.345) 1.272 13.354 ( -0.940 -0.547 -0.215) 1.109 14.152 ( 0.242 0.072 -0.027) 0.254 14.153 ( 0.288 -0.057 -0.091) 0.307 14.185 ( -0.360 0.175 0.145) 0.425 14.190 ( -0.380 -0.244 -0.084) 0.459 ======================= Grid point 72 (31/40) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.422 0.851 6.386) 6.456 0.573 ( 0.517 -0.422 4.021) 4.076 0.636 ( -2.910 4.092 0.640) 5.062 0.711 ( -3.895 -2.842 1.053) 4.935 0.804 ( -0.739 1.632 -0.106) 1.795 0.823 ( 1.381 -0.871 -0.470) 1.699 0.851 ( -0.835 -0.658 3.143) 3.318 0.876 ( 1.073 -1.193 3.397) 3.757 0.947 ( -2.051 -0.350 1.486) 2.557 0.991 ( -3.625 2.407 0.778) 4.420 1.016 ( 0.187 -5.822 2.514) 6.344 1.043 ( -0.560 -2.989 2.452) 3.906 1.181 ( 2.056 2.911 1.570) 3.894 1.215 ( 4.482 0.491 -0.332) 4.521 1.222 ( 1.096 2.714 0.934) 3.072 1.252 ( -0.838 -0.133 -0.089) 0.853 1.318 ( -5.560 3.056 -0.534) 6.367 1.361 ( -3.816 -0.353 -1.256) 4.032 1.398 ( -1.374 1.376 0.728) 2.076 1.407 ( -3.054 -0.189 0.500) 3.101 1.463 ( -0.719 0.617 0.001) 0.947 1.481 ( -1.998 -1.235 -0.078) 2.350 1.512 ( -2.513 0.712 0.794) 2.730 1.538 ( -2.105 -1.311 -0.095) 2.482 1.747 ( 0.957 0.362 -1.645) 1.938 1.754 ( 0.533 0.367 -2.116) 2.213 1.774 ( -0.037 -1.148 -2.396) 2.657 1.778 ( -0.254 -1.586 -2.475) 2.950 2.121 ( 2.748 1.113 1.408) 3.282 2.140 ( 2.921 -0.550 0.459) 3.007 2.248 ( -3.235 0.415 0.158) 3.266 2.264 ( -2.960 -1.023 -0.631) 3.195 2.408 ( 6.618 0.602 1.167) 6.747 2.420 ( 6.619 -0.490 0.692) 6.674 2.528 ( 0.687 0.071 -0.238) 0.731 2.533 ( 0.894 -0.405 -0.395) 1.058 3.034 ( 1.003 0.826 -1.084) 1.692 3.045 ( 0.837 -0.019 -1.677) 1.874 3.061 ( 0.151 0.145 -1.337) 1.353 3.073 ( -0.157 -0.764 -1.981) 2.129 3.430 ( 0.832 0.826 0.592) 1.314 3.452 ( 0.324 -0.445 -0.453) 0.713 3.477 ( -0.743 -0.989 0.411) 1.303 3.491 ( -0.783 -1.685 -0.208) 1.870 3.551 ( 0.081 2.132 0.771) 2.269 3.567 ( -0.678 1.655 0.530) 1.865 3.583 ( -0.021 -0.801 -0.835) 1.157 3.593 ( -0.460 -0.698 -0.758) 1.128 5.760 ( 2.867 0.667 -0.347) 2.964 5.774 ( 2.713 -0.489 -0.993) 2.930 5.880 ( -2.802 0.133 -0.227) 2.814 5.886 ( -2.620 -0.448 -0.604) 2.726 6.579 ( 0.473 1.639 0.300) 1.732 6.602 ( -0.633 1.499 -0.658) 1.756 6.613 ( 0.383 -1.191 0.043) 1.252 6.637 ( -0.680 -1.402 -0.949) 1.824 7.137 ( 2.788 0.338 0.143) 2.812 7.140 ( 2.746 0.061 0.006) 2.746 7.253 ( -2.744 -0.012 1.115) 2.962 7.256 ( -2.745 -0.275 0.993) 2.932 8.614 ( 2.563 0.178 -0.755) 2.678 8.625 ( 2.597 -0.787 -1.377) 3.043 8.729 ( -2.225 -0.415 0.102) 2.266 8.749 ( -2.394 -2.194 -0.481) 3.282 8.851 ( -0.034 1.476 0.503) 1.560 8.861 ( 0.081 1.081 -0.206) 1.104 8.896 ( -0.841 0.047 0.210) 0.868 8.913 ( -0.677 -1.102 -0.360) 1.342 9.039 ( 4.448 1.613 -3.296) 5.767 9.059 ( 4.575 0.061 -4.126) 6.161 9.254 ( -6.031 0.685 0.524) 6.093 9.277 ( -5.698 -1.247 -0.600) 5.864 9.728 ( 3.679 1.695 2.329) 4.673 9.736 ( 3.292 1.039 2.045) 4.013 9.845 ( -1.059 -1.072 2.165) 2.638 9.846 ( -1.169 -1.169 2.097) 2.670 11.330 ( 1.199 1.223 -0.021) 1.713 11.350 ( 0.977 -0.345 -1.002) 1.441 11.399 ( -1.517 0.151 -0.101) 1.528 11.419 ( -1.684 -1.279 -1.004) 2.341 11.552 ( -0.044 0.400 -0.331) 0.521 11.553 ( -0.083 0.554 -0.439) 0.711 11.558 ( 0.043 -0.088 -0.328) 0.343 11.562 ( -0.111 -0.308 -0.459) 0.564 11.610 ( 0.281 1.253 0.381) 1.340 11.615 ( -0.016 1.054 0.171) 1.068 11.647 ( -0.114 -1.381 0.364) 1.433 11.652 ( -0.324 -1.437 0.150) 1.481 11.695 ( 0.298 0.472 0.583) 0.807 11.700 ( 0.456 0.054 0.252) 0.524 11.705 ( -0.135 0.636 0.114) 0.661 11.719 ( -0.423 -0.572 -0.419) 0.826 12.280 ( 1.145 0.627 0.990) 1.638 12.295 ( 1.229 -0.691 0.221) 1.427 12.323 ( -0.971 0.694 0.794) 1.433 12.341 ( -1.015 -0.870 -0.070) 1.338 13.219 ( 1.222 0.395 0.865) 1.548 13.231 ( 1.252 -0.688 0.369) 1.475 13.258 ( -0.458 -0.206 0.693) 0.856 13.263 ( -0.353 -0.613 0.521) 0.879 13.302 ( -0.532 0.574 0.737) 1.075 13.308 ( -0.619 -0.014 0.716) 0.946 13.319 ( -1.183 0.881 -0.315) 1.508 13.332 ( -1.275 -0.394 -0.289) 1.366 14.158 ( 0.415 0.115 -0.078) 0.438 14.160 ( 0.476 -0.104 -0.185) 0.521 14.177 ( -0.538 0.166 0.009) 0.563 14.181 ( -0.570 -0.209 -0.185) 0.634 ======================= Grid point 73 (32/40) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -2.392 1.569 1.168) 3.090 0.590 ( 2.392 1.569 1.168) 3.090 0.626 ( -5.416 -1.872 2.389) 6.208 0.626 ( 5.416 -1.872 2.389) 6.208 0.816 ( -1.755 1.707 1.301) 2.772 0.816 ( 1.755 1.707 1.301) 2.772 0.857 ( -2.502 -1.830 -0.567) 3.151 0.857 ( 2.502 -1.830 -0.567) 3.151 0.942 ( -1.542 2.576 1.890) 3.548 0.942 ( 1.542 2.576 1.890) 3.548 1.027 ( -0.995 -5.661 2.955) 6.463 1.027 ( 0.995 -5.661 2.955) 6.463 1.217 ( -2.749 3.100 -0.031) 4.143 1.217 ( 2.749 3.100 -0.031) 4.143 1.254 ( -0.268 1.394 0.510) 1.508 1.254 ( 0.268 1.394 0.510) 1.508 1.305 ( -3.187 1.620 -0.372) 3.594 1.305 ( 3.187 1.620 -0.372) 3.594 1.361 ( -1.317 -2.363 0.167) 2.710 1.361 ( 1.317 -2.363 0.167) 2.710 1.470 ( -0.966 1.684 0.891) 2.136 1.470 ( 0.966 1.684 0.891) 2.136 1.498 ( -1.737 -0.790 -0.138) 1.913 1.498 ( 1.737 -0.790 -0.138) 1.913 1.758 ( -0.177 0.285 -1.774) 1.806 1.758 ( 0.177 0.285 -1.774) 1.806 1.775 ( -0.117 -1.287 -2.553) 2.861 1.775 ( 0.117 -1.287 -2.553) 2.861 2.178 ( -2.701 1.200 0.519) 3.001 2.178 ( 2.701 1.200 0.519) 3.001 2.205 ( -2.604 -1.201 -0.124) 2.870 2.205 ( 2.604 -1.201 -0.124) 2.870 2.504 ( -3.200 0.347 0.965) 3.360 2.504 ( 3.200 0.347 0.965) 3.360 2.515 ( -2.989 -0.564 0.881) 3.167 2.515 ( 2.989 -0.564 0.881) 3.167 3.049 ( -0.480 0.857 -1.427) 1.732 3.049 ( 0.480 0.857 -1.427) 1.732 3.067 ( -0.498 -0.756 -1.658) 1.889 3.067 ( 0.498 -0.756 -1.658) 1.889 3.447 ( -0.864 0.692 0.105) 1.112 3.447 ( 0.864 0.692 0.105) 1.112 3.476 ( -0.670 -1.894 0.084) 2.011 3.476 ( 0.670 -1.894 0.084) 2.011 3.556 ( -0.485 1.947 0.688) 2.121 3.556 ( 0.485 1.947 0.688) 2.121 3.586 ( -0.268 -0.762 -0.808) 1.142 3.586 ( 0.268 -0.762 -0.808) 1.142 5.815 ( -1.721 0.892 -0.578) 2.023 5.815 ( 1.721 0.892 -0.578) 2.023 5.836 ( -1.542 -0.959 -0.701) 1.946 5.836 ( 1.542 -0.959 -0.701) 1.946 6.590 ( -0.654 1.624 -0.205) 1.763 6.590 ( 0.654 1.624 -0.205) 1.763 6.623 ( -0.706 -1.373 -0.458) 1.610 6.623 ( 0.706 -1.373 -0.458) 1.610 7.186 ( -0.441 0.994 0.503) 1.198 7.186 ( 0.441 0.994 0.503) 1.198 7.208 ( -0.445 -0.942 0.589) 1.197 7.208 ( 0.445 -0.942 0.589) 1.197 8.666 ( -1.792 0.562 -0.834) 2.055 8.666 ( 1.792 0.562 -0.834) 2.055 8.694 ( -2.095 -2.155 -1.166) 3.224 8.694 ( 2.095 -2.155 -1.166) 3.224 8.854 ( -0.404 2.447 0.286) 2.496 8.854 ( 0.404 2.447 0.286) 2.496 8.898 ( -0.713 -1.782 0.281) 1.940 8.898 ( 0.713 -1.782 0.281) 1.940 9.120 ( -2.366 3.118 -1.766) 4.294 9.120 ( 2.366 3.118 -1.766) 4.294 9.184 ( -2.511 -2.561 -1.706) 3.971 9.184 ( 2.511 -2.561 -1.706) 3.971 9.771 ( -0.258 2.730 2.106) 3.458 9.771 ( 0.258 2.730 2.106) 3.458 9.829 ( -0.013 -2.401 2.589) 3.531 9.829 ( 0.013 -2.401 2.589) 3.531 11.354 ( -1.101 1.529 -0.058) 1.885 11.354 ( 1.101 1.529 -0.058) 1.885 11.390 ( -1.065 -1.700 -1.007) 2.245 11.390 ( 1.065 -1.700 -1.007) 2.245 11.552 ( -0.057 0.481 -0.409) 0.634 11.552 ( 0.057 0.481 -0.409) 0.634 11.560 ( -0.099 -0.247 -0.432) 0.508 11.560 ( 0.099 -0.247 -0.432) 0.508 11.614 ( -0.164 1.409 0.205) 1.433 11.614 ( 0.164 1.409 0.205) 1.433 11.647 ( -0.137 -1.640 0.261) 1.666 11.647 ( 0.137 -1.640 0.261) 1.666 11.700 ( -0.265 0.640 0.331) 0.768 11.700 ( 0.265 0.640 0.331) 0.768 11.710 ( -0.522 -0.329 -0.060) 0.620 11.710 ( 0.522 -0.329 -0.060) 0.620 12.302 ( -1.214 0.686 0.926) 1.674 12.302 ( 1.214 0.686 0.926) 1.674 12.319 ( -1.296 -0.796 0.148) 1.528 12.319 ( 1.296 -0.796 0.148) 1.528 13.241 ( -1.075 0.226 0.861) 1.395 13.241 ( 1.075 0.226 0.861) 1.395 13.253 ( -0.824 -0.918 0.679) 1.408 13.253 ( 0.824 -0.918 0.679) 1.408 13.300 ( -0.624 0.914 0.214) 1.127 13.300 ( 0.624 0.914 0.214) 1.127 13.312 ( -0.810 -0.243 -0.119) 0.854 13.312 ( 0.810 -0.243 -0.119) 0.854 14.166 ( -0.491 0.161 -0.085) 0.524 14.166 ( 0.491 0.161 -0.085) 0.524 14.170 ( -0.540 -0.173 -0.227) 0.611 14.170 ( 0.540 -0.173 -0.227) 0.611 ======================= Grid point 84 (33/40) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 -7.455) 7.455 0.544 ( 0.000 0.000 7.455) 7.455 0.822 ( 0.000 0.000 -0.768) 0.768 0.822 ( 0.000 0.000 0.768) 0.768 0.905 ( 0.000 0.000 -2.672) 2.672 0.905 ( 0.000 0.000 2.672) 2.672 0.948 ( 0.000 0.000 -6.003) 6.003 0.948 ( 0.000 0.000 6.003) 6.003 1.009 ( 0.000 0.000 -2.687) 2.687 1.009 ( 0.000 0.000 2.687) 2.687 1.065 ( 0.000 0.000 -3.316) 3.316 1.065 ( 0.000 0.000 3.316) 3.316 1.112 ( 0.000 0.000 -0.725) 0.725 1.112 ( 0.000 0.000 0.725) 0.725 1.327 ( 0.000 0.000 -2.162) 2.162 1.327 ( 0.000 0.000 2.162) 2.162 1.344 ( 0.000 0.000 -1.192) 1.192 1.344 ( 0.000 0.000 1.192) 1.192 1.517 ( 0.000 0.000 -1.999) 1.999 1.517 ( 0.000 0.000 1.999) 1.999 1.545 ( 0.000 0.000 -1.852) 1.852 1.545 ( 0.000 0.000 1.852) 1.852 1.570 ( 0.000 0.000 -1.011) 1.011 1.570 ( 0.000 0.000 1.011) 1.011 1.719 ( 0.000 0.000 -2.962) 2.962 1.719 ( 0.000 0.000 2.962) 2.962 1.804 ( 0.000 0.000 -1.668) 1.668 1.804 ( 0.000 0.000 1.668) 1.668 2.084 ( 0.000 0.000 -0.030) 0.030 2.084 ( 0.000 0.000 0.030) 0.030 2.140 ( 0.000 0.000 -0.624) 0.624 2.140 ( 0.000 0.000 0.624) 0.624 2.328 ( 0.000 0.000 -0.526) 0.526 2.328 ( 0.000 0.000 0.526) 0.526 2.473 ( 0.000 0.000 -0.493) 0.493 2.473 ( 0.000 0.000 0.493) 0.493 3.004 ( 0.000 0.000 -0.637) 0.637 3.004 ( 0.000 0.000 0.637) 0.637 3.045 ( 0.000 0.000 -0.911) 0.911 3.045 ( 0.000 0.000 0.911) 0.911 3.430 ( 0.000 0.000 -1.397) 1.397 3.430 ( 0.000 0.000 1.397) 1.397 3.527 ( 0.000 0.000 -0.768) 0.768 3.527 ( 0.000 0.000 0.768) 0.768 3.554 ( 0.000 0.000 -2.128) 2.128 3.554 ( 0.000 0.000 2.128) 2.128 3.581 ( 0.000 0.000 -1.442) 1.442 3.581 ( 0.000 0.000 1.442) 1.442 5.705 ( 0.000 0.000 -0.896) 0.896 5.705 ( 0.000 0.000 0.896) 0.896 5.938 ( 0.000 0.000 -0.081) 0.081 5.938 ( 0.000 0.000 0.081) 0.081 6.574 ( 0.000 0.000 -1.529) 1.529 6.574 ( 0.000 0.000 1.529) 1.529 6.639 ( 0.000 0.000 -1.318) 1.318 6.639 ( 0.000 0.000 1.318) 1.318 7.077 ( 0.000 0.000 -0.248) 0.248 7.077 ( 0.000 0.000 0.248) 0.248 7.327 ( 0.000 0.000 -0.139) 0.139 7.327 ( 0.000 0.000 0.139) 0.139 8.580 ( 0.000 0.000 -0.688) 0.688 8.580 ( 0.000 0.000 0.688) 0.688 8.819 ( 0.000 0.000 -0.862) 0.862 8.819 ( 0.000 0.000 0.862) 0.862 8.819 ( 0.000 0.000 -4.487) 4.487 8.819 ( 0.000 0.000 4.487) 4.487 8.895 ( 0.000 0.000 -3.872) 3.872 8.895 ( 0.000 0.000 3.872) 3.872 8.911 ( 0.000 0.000 -1.622) 1.622 8.911 ( 0.000 0.000 1.622) 1.622 9.449 ( 0.000 0.000 -0.097) 0.097 9.449 ( 0.000 0.000 0.097) 0.097 9.616 ( 0.000 0.000 -0.784) 0.784 9.616 ( 0.000 0.000 0.784) 0.784 9.887 ( 0.000 0.000 -0.005) 0.005 9.887 ( 0.000 0.000 0.005) 0.005 11.314 ( 0.000 0.000 -1.223) 1.223 11.314 ( 0.000 0.000 1.223) 1.223 11.442 ( 0.000 0.000 -1.051) 1.051 11.442 ( 0.000 0.000 1.051) 1.051 11.543 ( 0.000 0.000 -0.138) 0.138 11.543 ( 0.000 0.000 0.138) 0.138 11.560 ( 0.000 0.000 -0.375) 0.375 11.560 ( 0.000 0.000 0.375) 0.375 11.604 ( 0.000 0.000 -0.548) 0.548 11.604 ( 0.000 0.000 0.548) 0.548 11.677 ( 0.000 0.000 -0.238) 0.238 11.677 ( 0.000 0.000 0.238) 0.238 11.686 ( 0.000 0.000 -0.120) 0.120 11.686 ( 0.000 0.000 0.120) 0.120 11.714 ( 0.000 0.000 -1.200) 1.200 11.714 ( 0.000 0.000 1.200) 1.200 12.270 ( 0.000 0.000 -0.668) 0.668 12.270 ( 0.000 0.000 0.668) 0.668 12.352 ( 0.000 0.000 -1.005) 1.005 12.352 ( 0.000 0.000 1.005) 1.005 13.200 ( 0.000 0.000 -0.476) 0.476 13.200 ( 0.000 0.000 0.476) 0.476 13.290 ( 0.000 0.000 -0.313) 0.313 13.290 ( 0.000 0.000 0.313) 0.313 13.310 ( 0.000 0.000 -1.137) 1.137 13.310 ( 0.000 0.000 1.137) 1.137 13.362 ( 0.000 0.000 -0.704) 0.704 13.362 ( 0.000 0.000 0.704) 0.704 14.150 ( 0.000 0.000 -0.054) 0.054 14.150 ( 0.000 0.000 0.054) 0.054 14.192 ( 0.000 0.000 -0.264) 0.264 14.192 ( 0.000 0.000 0.264) 0.264 ======================= Grid point 86 (34/40) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 1.037 0.000 -5.352) 5.452 0.556 ( 1.037 0.000 5.352) 5.452 0.809 ( -0.738 0.000 -1.259) 1.459 0.809 ( -0.738 0.000 1.259) 1.459 0.842 ( -8.371 0.000 -6.069) 10.339 0.842 ( -8.371 0.000 6.069) 10.339 0.919 ( 0.874 0.000 -1.546) 1.776 0.919 ( 0.874 0.000 1.546) 1.776 1.026 ( -0.678 0.000 -1.795) 1.919 1.026 ( -0.678 0.000 1.795) 1.919 1.089 ( 2.597 0.000 -2.219) 3.416 1.089 ( 2.597 0.000 2.219) 3.416 1.125 ( 1.123 0.000 -1.467) 1.848 1.125 ( 1.123 0.000 1.467) 1.848 1.287 ( -5.182 0.000 -2.279) 5.661 1.287 ( -5.182 0.000 2.279) 5.661 1.330 ( 0.118 0.000 -2.186) 2.189 1.330 ( 0.118 0.000 2.186) 2.189 1.463 ( -3.890 0.000 -2.072) 4.408 1.463 ( -3.890 0.000 2.072) 4.408 1.521 ( -2.434 0.000 -1.918) 3.099 1.521 ( -2.434 0.000 1.918) 3.099 1.567 ( -1.259 0.000 -0.449) 1.336 1.567 ( -1.259 0.000 0.449) 1.336 1.723 ( 0.587 0.000 -1.924) 2.011 1.723 ( 0.587 0.000 1.924) 2.011 1.781 ( -1.669 0.000 -2.075) 2.663 1.781 ( -1.669 0.000 2.075) 2.663 2.097 ( 1.412 0.000 -0.655) 1.557 2.097 ( 1.412 0.000 0.655) 1.557 2.251 ( 9.643 0.000 -0.623) 9.663 2.251 ( 9.643 0.000 0.623) 9.663 2.309 ( -2.018 0.000 -0.651) 2.121 2.309 ( -2.018 0.000 0.651) 2.121 2.495 ( 2.116 0.000 -0.294) 2.136 2.495 ( 2.116 0.000 0.294) 2.136 3.010 ( 0.572 0.000 -0.655) 0.869 3.010 ( 0.572 0.000 0.655) 0.869 3.048 ( 0.313 0.000 -0.822) 0.880 3.048 ( 0.313 0.000 0.822) 0.880 3.432 ( 0.233 0.000 -1.210) 1.233 3.432 ( 0.233 0.000 1.210) 1.233 3.524 ( -0.278 0.000 -0.756) 0.806 3.524 ( -0.278 0.000 0.756) 0.806 3.552 ( -0.116 0.000 -2.051) 2.054 3.552 ( -0.116 0.000 2.051) 2.054 3.576 ( -0.458 0.000 -1.459) 1.529 3.576 ( -0.458 0.000 1.459) 1.529 5.719 ( 1.500 0.000 -0.849) 1.723 5.719 ( 1.500 0.000 0.849) 1.723 5.923 ( -1.610 0.000 -0.168) 1.619 5.923 ( -1.610 0.000 0.168) 1.619 6.573 ( -0.079 0.000 -1.279) 1.282 6.573 ( -0.079 0.000 1.279) 1.282 6.638 ( -0.163 0.000 -1.186) 1.197 6.638 ( -0.163 0.000 1.186) 1.197 7.093 ( 1.711 0.000 -0.225) 1.726 7.093 ( 1.711 0.000 0.225) 1.726 7.311 ( -1.715 0.000 -0.157) 1.723 7.311 ( -1.715 0.000 0.157) 1.723 8.585 ( 0.693 0.000 -0.618) 0.929 8.585 ( 0.693 0.000 0.618) 0.929 8.820 ( 0.091 0.000 -0.728) 0.733 8.820 ( 0.091 0.000 0.728) 0.733 8.821 ( -1.058 0.000 -3.965) 4.104 8.821 ( -1.058 0.000 3.965) 4.104 8.912 ( 2.808 0.000 -2.933) 4.061 8.912 ( 2.808 0.000 2.933) 4.061 8.914 ( 0.289 0.000 -1.374) 1.404 8.914 ( 0.289 0.000 1.374) 1.404 9.382 ( -5.730 0.000 -0.721) 5.775 9.382 ( -5.730 0.000 0.721) 5.775 9.666 ( 3.943 0.000 -0.783) 4.020 9.666 ( 3.943 0.000 0.783) 4.020 9.886 ( -0.054 0.000 -0.109) 0.122 9.886 ( -0.054 0.000 0.109) 0.122 11.319 ( 0.506 0.000 -1.192) 1.295 11.319 ( 0.506 0.000 1.192) 1.295 11.433 ( -0.982 0.000 -1.049) 1.436 11.433 ( -0.982 0.000 1.049) 1.436 11.543 ( -0.048 0.000 -0.116) 0.125 11.543 ( -0.048 0.000 0.116) 0.125 11.559 ( -0.093 0.000 -0.360) 0.372 11.559 ( -0.093 0.000 0.360) 0.372 11.603 ( -0.081 0.000 -0.454) 0.461 11.603 ( -0.081 0.000 0.454) 0.461 11.676 ( -0.074 0.000 -0.197) 0.210 11.676 ( -0.074 0.000 0.197) 0.210 11.688 ( 0.162 0.000 -0.081) 0.182 11.688 ( 0.162 0.000 0.081) 0.182 11.713 ( -0.076 0.000 -1.078) 1.080 11.713 ( -0.076 0.000 1.078) 1.080 12.277 ( 0.706 0.000 -0.701) 0.995 12.277 ( 0.706 0.000 0.701) 0.995 12.348 ( -0.426 0.000 -1.000) 1.087 12.348 ( -0.426 0.000 1.000) 1.087 13.208 ( 0.895 0.000 -0.534) 1.042 13.208 ( 0.895 0.000 0.534) 1.042 13.289 ( -0.114 0.000 -0.505) 0.518 13.289 ( -0.114 0.000 0.505) 0.518 13.304 ( -0.630 0.000 -1.094) 1.262 13.304 ( -0.630 0.000 1.094) 1.262 13.350 ( -1.145 0.000 -0.764) 1.376 13.350 ( -1.145 0.000 0.764) 1.376 14.152 ( 0.229 0.000 -0.083) 0.244 14.152 ( 0.229 0.000 0.083) 0.244 14.188 ( -0.434 0.000 -0.257) 0.504 14.188 ( -0.434 0.000 0.257) 0.504 ======================= Grid point 88 (35/40) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.203 0.000 -1.678) 1.690 0.569 ( 0.203 0.000 1.678) 1.690 0.711 ( -4.162 0.000 -5.475) 6.877 0.711 ( -4.162 0.000 5.475) 6.877 0.810 ( 0.826 0.000 -2.364) 2.504 0.810 ( 0.826 0.000 2.364) 2.504 0.926 ( -0.071 0.000 -0.373) 0.380 0.926 ( -0.071 0.000 0.373) 0.380 0.964 ( -5.906 0.000 -0.381) 5.918 0.964 ( -5.906 0.000 0.381) 5.918 1.139 ( 0.203 0.000 -0.959) 0.981 1.139 ( 0.203 0.000 0.959) 0.981 1.158 ( 4.672 0.000 -2.465) 5.282 1.158 ( 4.672 0.000 2.465) 5.282 1.204 ( -2.793 0.000 -1.626) 3.232 1.204 ( -2.793 0.000 1.626) 3.232 1.319 ( -1.815 0.000 -2.416) 3.022 1.319 ( -1.815 0.000 2.416) 3.022 1.411 ( -1.409 0.000 -1.630) 2.154 1.411 ( -1.409 0.000 1.630) 2.154 1.470 ( -2.446 0.000 -1.607) 2.927 1.470 ( -2.446 0.000 1.607) 2.927 1.528 ( -2.388 0.000 -1.612) 2.881 1.528 ( -2.388 0.000 1.612) 2.881 1.736 ( 0.614 0.000 -0.545) 0.821 1.736 ( 0.614 0.000 0.545) 0.821 1.760 ( -0.568 0.000 -1.179) 1.309 1.760 ( -0.568 0.000 1.179) 1.309 2.134 ( 2.516 0.000 -1.001) 2.707 2.134 ( 2.516 0.000 1.001) 2.707 2.259 ( -3.134 0.000 -0.875) 3.254 2.259 ( -3.134 0.000 0.875) 3.254 2.421 ( 7.776 0.000 -0.745) 7.811 2.421 ( 7.776 0.000 0.745) 7.811 2.531 ( 1.208 0.000 -0.355) 1.259 2.531 ( 1.208 0.000 0.355) 1.259 3.021 ( 0.531 0.000 -0.505) 0.733 3.021 ( 0.531 0.000 0.505) 0.733 3.054 ( 0.347 0.000 -0.528) 0.632 3.054 ( 0.347 0.000 0.528) 0.632 3.438 ( 0.433 0.000 -0.742) 0.859 3.438 ( 0.433 0.000 0.742) 0.859 3.517 ( -0.512 0.000 -0.565) 0.762 3.517 ( -0.512 0.000 0.565) 0.762 3.551 ( -0.029 0.000 -1.733) 1.734 3.551 ( -0.029 0.000 1.733) 1.734 3.566 ( -0.558 0.000 -1.391) 1.498 3.566 ( -0.558 0.000 1.391) 1.498 5.759 ( 2.627 0.000 -0.707) 2.720 5.759 ( 2.627 0.000 0.707) 2.720 5.881 ( -2.744 0.000 -0.331) 2.764 5.881 ( -2.744 0.000 0.331) 2.764 6.571 ( -0.082 0.000 -0.685) 0.690 6.571 ( -0.082 0.000 0.685) 0.690 6.634 ( -0.155 0.000 -0.735) 0.751 6.634 ( -0.155 0.000 0.735) 0.751 7.136 ( 2.836 0.000 -0.180) 2.842 7.136 ( 2.836 0.000 0.180) 2.842 7.267 ( -2.850 0.000 -0.174) 2.855 7.267 ( -2.850 0.000 0.174) 2.855 8.613 ( 2.422 0.000 -0.550) 2.483 8.613 ( 2.422 0.000 0.550) 2.483 8.771 ( -3.822 0.000 -1.728) 4.195 8.771 ( -3.822 0.000 1.728) 4.195 8.822 ( 0.096 0.000 -0.402) 0.413 8.822 ( 0.096 0.000 0.402) 0.413 8.920 ( 0.284 0.000 -0.760) 0.812 8.920 ( 0.284 0.000 0.760) 0.812 8.995 ( 5.349 0.000 -0.938) 5.431 8.995 ( 5.349 0.000 0.938) 5.431 9.270 ( -5.945 0.000 -1.181) 6.061 9.270 ( -5.945 0.000 1.181) 6.061 9.731 ( 2.708 0.000 -0.448) 2.744 9.731 ( 2.708 0.000 0.448) 2.744 9.885 ( -0.148 0.000 -0.061) 0.160 9.885 ( -0.148 0.000 0.061) 0.160 11.332 ( 0.841 0.000 -1.002) 1.308 11.332 ( 0.841 0.000 1.002) 1.308 11.410 ( -1.317 0.000 -0.925) 1.610 11.410 ( -1.317 0.000 0.925) 1.610 11.542 ( -0.058 0.000 -0.062) 0.085 11.542 ( -0.058 0.000 0.062) 0.085 11.558 ( -0.078 0.000 -0.248) 0.259 11.558 ( -0.078 0.000 0.248) 0.259 11.602 ( -0.072 0.000 -0.238) 0.249 11.602 ( -0.072 0.000 0.238) 0.249 11.674 ( -0.079 0.000 -0.104) 0.131 11.674 ( -0.079 0.000 0.104) 0.131 11.692 ( 0.233 0.000 -0.140) 0.271 11.692 ( 0.233 0.000 0.140) 0.271 11.711 ( -0.155 0.000 -0.722) 0.738 11.711 ( -0.155 0.000 0.722) 0.738 12.294 ( 1.125 0.000 -0.777) 1.367 12.294 ( 1.125 0.000 0.777) 1.367 12.336 ( -0.839 0.000 -0.957) 1.272 12.336 ( -0.839 0.000 0.957) 1.272 13.230 ( 1.406 0.000 -0.648) 1.548 13.230 ( 1.406 0.000 0.648) 1.548 13.288 ( -1.142 0.000 -0.958) 1.491 13.288 ( -1.142 0.000 0.958) 1.491 13.289 ( 0.194 0.000 -0.725) 0.751 13.289 ( 0.194 0.000 0.725) 0.751 13.325 ( -1.439 0.000 -0.838) 1.665 13.325 ( -1.439 0.000 0.838) 1.665 14.158 ( 0.410 0.000 -0.142) 0.434 14.158 ( 0.410 0.000 0.142) 0.434 14.178 ( -0.613 0.000 -0.236) 0.657 14.178 ( -0.613 0.000 0.236) 0.657 ======================= Grid point 90 (36/40) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 0.000 0.000) 0.000 0.569 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 -0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.139 ( 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 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.267 ( -0.000 0.000 -0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 -0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 2.175 ( -0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.528 ( -0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 -0.000) 0.000 3.551 ( 0.000 0.000 -0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 5.800 ( -0.000 0.000 0.000) 0.000 5.800 ( -0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 9.066 ( 0.000 0.000 0.000) 0.000 9.066 ( 0.000 0.000 0.000) 0.000 9.195 ( -0.000 0.000 0.000) 0.000 9.195 ( 0.000 0.000 0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.883 ( 0.000 0.000 0.000) 0.000 9.883 ( 0.000 0.000 0.000) 0.000 11.343 ( 0.000 0.000 0.000) 0.000 11.343 ( 0.000 0.000 0.000) 0.000 11.394 ( 0.000 0.000 0.000) 0.000 11.394 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.557 ( 0.000 0.000 0.000) 0.000 11.557 ( 0.000 0.000 0.000) 0.000 11.601 ( 0.000 0.000 0.000) 0.000 11.601 ( 0.000 0.000 0.000) 0.000 11.673 ( 0.000 0.000 0.000) 0.000 11.673 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 11.709 ( 0.000 0.000 0.000) 0.000 11.709 ( 0.000 0.000 0.000) 0.000 12.312 ( -0.000 0.000 -0.000) 0.000 12.312 ( -0.000 0.000 0.000) 0.000 12.322 ( 0.000 0.000 -0.000) 0.000 12.322 ( 0.000 0.000 0.000) 0.000 13.251 ( 0.000 0.000 0.000) 0.000 13.251 ( 0.000 0.000 0.000) 0.000 13.269 ( -0.000 0.000 -0.000) 0.000 13.269 ( 0.000 0.000 0.000) 0.000 13.295 ( 0.000 0.000 -0.000) 0.000 13.295 ( 0.000 0.000 0.000) 0.000 13.306 ( -0.000 0.000 -0.000) 0.000 13.306 ( -0.000 0.000 0.000) 0.000 14.165 ( 0.000 0.000 -0.000) 0.000 14.165 ( 0.000 0.000 0.000) 0.000 14.168 ( -0.000 0.000 0.000) 0.000 14.168 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 98 (37/40) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 4.395 -4.726) 6.454 0.602 ( 0.000 4.395 4.726) 6.454 0.754 ( 0.000 -4.915 -1.548) 5.153 0.754 ( 0.000 -4.915 1.548) 5.153 0.886 ( 0.000 0.717 -0.213) 0.747 0.886 ( 0.000 0.717 0.213) 0.747 0.998 ( 0.000 -0.339 -1.678) 1.712 0.998 ( 0.000 -0.339 1.678) 1.712 1.008 ( 0.000 -0.143 -1.408) 1.415 1.008 ( 0.000 -0.143 1.408) 1.415 1.065 ( 0.000 0.125 -2.362) 2.365 1.065 ( 0.000 0.125 2.362) 2.365 1.069 ( 0.000 -0.894 -0.177) 0.912 1.069 ( 0.000 -0.894 0.177) 0.912 1.328 ( 0.000 0.796 -0.688) 1.052 1.328 ( 0.000 0.796 0.688) 1.052 1.420 ( 0.000 3.325 -0.060) 3.326 1.420 ( 0.000 3.325 0.060) 3.326 1.497 ( 0.000 -0.746 -0.449) 0.871 1.497 ( 0.000 -0.746 0.449) 0.871 1.542 ( 0.000 -0.365 -1.002) 1.066 1.542 ( 0.000 -0.365 1.002) 1.066 1.574 ( 0.000 0.287 -0.994) 1.035 1.574 ( 0.000 0.287 0.994) 1.035 1.722 ( 0.000 0.133 -2.204) 2.208 1.722 ( 0.000 0.133 2.204) 2.208 1.765 ( 0.000 -2.488 -1.366) 2.838 1.765 ( 0.000 -2.488 1.366) 2.838 2.100 ( 0.000 0.921 -0.330) 0.979 2.100 ( 0.000 0.921 0.330) 0.979 2.135 ( 0.000 -0.336 -0.548) 0.643 2.135 ( 0.000 -0.336 0.548) 0.643 2.330 ( 0.000 0.109 -0.289) 0.309 2.330 ( 0.000 0.109 0.289) 0.309 2.469 ( 0.000 -0.219 -0.230) 0.318 2.469 ( 0.000 -0.219 0.230) 0.318 3.004 ( 0.000 -0.012 -0.270) 0.270 3.004 ( 0.000 -0.012 0.270) 0.270 3.045 ( 0.000 0.049 -0.494) 0.496 3.045 ( 0.000 0.049 0.494) 0.496 3.432 ( 0.000 0.309 -0.875) 0.928 3.432 ( 0.000 0.309 0.875) 0.928 3.499 ( 0.000 -1.534 -0.276) 1.559 3.499 ( 0.000 -1.534 0.276) 1.559 3.568 ( 0.000 0.776 -0.933) 1.214 3.568 ( 0.000 0.776 0.933) 1.214 3.592 ( 0.000 0.435 -0.567) 0.714 3.592 ( 0.000 0.435 0.567) 0.714 5.706 ( 0.000 0.019 -0.450) 0.450 5.706 ( 0.000 0.019 0.450) 0.450 5.937 ( 0.000 -0.076 -0.040) 0.086 5.937 ( 0.000 -0.076 0.040) 0.086 6.592 ( 0.000 1.574 -1.404) 2.109 6.592 ( 0.000 1.574 1.404) 2.109 6.625 ( 0.000 -1.314 -1.308) 1.854 6.625 ( 0.000 -1.314 1.308) 1.854 7.079 ( 0.000 0.101 -0.124) 0.160 7.079 ( 0.000 0.101 0.124) 0.160 7.326 ( 0.000 -0.049 -0.068) 0.083 7.326 ( 0.000 -0.049 0.068) 0.083 8.575 ( 0.000 -0.302 -0.350) 0.462 8.575 ( 0.000 -0.302 0.350) 0.462 8.783 ( 0.000 -0.392 -1.669) 1.714 8.783 ( 0.000 -0.392 1.669) 1.714 8.836 ( 0.000 -2.579 -2.297) 3.454 8.836 ( 0.000 -2.579 2.297) 3.454 8.884 ( 0.000 2.574 -1.544) 3.001 8.884 ( 0.000 2.574 1.544) 3.001 8.938 ( 0.000 0.201 -1.838) 1.849 8.938 ( 0.000 0.201 1.838) 1.849 9.463 ( 0.000 0.824 -0.067) 0.827 9.463 ( 0.000 0.824 0.067) 0.827 9.615 ( 0.000 -0.047 -0.410) 0.413 9.615 ( 0.000 -0.047 0.410) 0.413 9.880 ( 0.000 -0.408 -0.007) 0.408 9.880 ( 0.000 -0.408 0.007) 0.408 11.313 ( 0.000 -0.098 -0.589) 0.597 11.313 ( 0.000 -0.098 0.589) 0.597 11.442 ( 0.000 -0.008 -0.526) 0.526 11.442 ( 0.000 -0.008 0.526) 0.526 11.552 ( 0.000 0.474 -0.034) 0.476 11.552 ( 0.000 0.474 0.034) 0.476 11.558 ( 0.000 -0.052 -0.203) 0.210 11.558 ( 0.000 -0.052 0.203) 0.210 11.614 ( 0.000 0.730 -0.382) 0.824 11.614 ( 0.000 0.730 0.382) 0.824 11.658 ( 0.000 -1.063 -0.250) 1.092 11.658 ( 0.000 -1.063 0.250) 1.092 11.697 ( 0.000 0.517 -0.267) 0.582 11.697 ( 0.000 0.517 0.267) 0.582 11.711 ( 0.000 -0.247 -0.791) 0.829 11.711 ( 0.000 -0.247 0.791) 0.829 12.269 ( 0.000 -0.037 -0.336) 0.338 12.269 ( 0.000 -0.037 0.336) 0.338 12.350 ( 0.000 -0.102 -0.505) 0.515 12.350 ( 0.000 -0.102 0.505) 0.515 13.201 ( 0.000 0.058 -0.251) 0.258 13.201 ( 0.000 0.058 0.251) 0.258 13.273 ( 0.000 -0.691 -0.003) 0.691 13.273 ( 0.000 -0.691 0.003) 0.691 13.331 ( 0.000 1.070 -0.627) 1.240 13.331 ( 0.000 1.070 0.627) 1.240 13.356 ( 0.000 -0.481 -0.577) 0.751 13.356 ( 0.000 -0.481 0.577) 0.751 14.150 ( 0.000 0.010 -0.026) 0.028 14.150 ( 0.000 0.010 0.026) 0.028 14.192 ( 0.000 -0.028 -0.132) 0.135 14.192 ( 0.000 -0.028 0.132) 0.135 ======================= Grid point 100 (38/40) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.504 3.694 -3.523) 5.130 0.608 ( 0.504 3.694 3.523) 5.130 0.750 ( -0.772 -3.459 -2.511) 4.343 0.750 ( -0.772 -3.459 2.511) 4.343 0.865 ( -6.778 1.029 -2.041) 7.153 0.865 ( -6.778 1.029 2.041) 7.153 0.902 ( -0.503 -0.927 -0.373) 1.119 0.902 ( -0.503 -0.927 0.373) 1.119 1.020 ( -0.980 -0.962 -1.935) 2.373 1.020 ( -0.980 -0.962 1.935) 2.373 1.062 ( -0.214 -2.008 -1.506) 2.519 1.062 ( -0.214 -2.008 1.506) 2.519 1.128 ( 4.218 1.192 -0.425) 4.404 1.128 ( 4.218 1.192 0.425) 4.404 1.290 ( -3.374 0.923 -0.969) 3.630 1.290 ( -3.374 0.923 0.969) 3.630 1.411 ( -2.208 4.102 -0.440) 4.679 1.411 ( -2.208 4.102 0.440) 4.679 1.444 ( -3.257 -0.851 -0.943) 3.496 1.444 ( -3.257 -0.851 0.943) 3.496 1.521 ( -2.160 -0.055 -0.620) 2.248 1.521 ( -2.160 -0.055 0.620) 2.248 1.558 ( -1.655 -0.885 -0.262) 1.895 1.558 ( -1.655 -0.885 0.262) 1.895 1.722 ( 0.289 -0.205 -1.037) 1.096 1.722 ( 0.289 -0.205 1.037) 1.096 1.755 ( -0.646 -1.458 -1.078) 1.925 1.755 ( -0.646 -1.458 1.078) 1.925 2.109 ( 1.060 0.679 -0.378) 1.315 2.109 ( 1.060 0.679 0.378) 1.315 2.239 ( 8.197 -0.678 -0.337) 8.232 2.239 ( 8.197 -0.678 0.337) 8.232 2.316 ( -0.661 0.390 -0.316) 0.830 2.316 ( -0.661 0.390 0.316) 0.830 2.492 ( 2.142 -0.196 -0.142) 2.155 2.492 ( 2.142 -0.196 0.142) 2.155 3.011 ( 0.698 0.063 -0.301) 0.763 3.011 ( 0.698 0.063 0.301) 0.763 3.047 ( 0.172 -0.035 -0.455) 0.488 3.047 ( 0.172 -0.035 0.455) 0.488 3.434 ( 0.234 0.305 -0.789) 0.877 3.434 ( 0.234 0.305 0.789) 0.877 3.495 ( -0.370 -1.546 -0.341) 1.626 3.495 ( -0.370 -1.546 0.341) 1.626 3.567 ( -0.087 0.747 -0.928) 1.195 3.567 ( -0.087 0.747 0.928) 1.195 3.588 ( -0.386 0.487 -0.596) 0.861 3.588 ( -0.386 0.487 0.596) 0.861 5.720 ( 1.530 0.034 -0.427) 1.589 5.720 ( 1.530 0.034 0.427) 1.589 5.921 ( -1.642 -0.092 -0.086) 1.646 5.921 ( -1.642 -0.092 0.086) 1.646 6.591 ( -0.111 1.551 -1.197) 1.962 6.591 ( -0.111 1.551 1.197) 1.962 6.623 ( -0.155 -1.306 -1.157) 1.752 6.623 ( -0.155 -1.306 1.157) 1.752 7.095 ( 1.744 0.118 -0.114) 1.752 7.095 ( 1.744 0.118 0.114) 1.752 7.310 ( -1.749 -0.066 -0.077) 1.752 7.310 ( -1.749 -0.066 0.077) 1.752 8.580 ( 0.701 -0.293 -0.316) 0.823 8.580 ( 0.701 -0.293 0.316) 0.823 8.776 ( -1.032 -0.948 -1.089) 1.775 8.776 ( -1.032 -0.948 1.089) 1.775 8.850 ( 0.870 -1.486 -1.033) 2.008 8.850 ( 0.870 -1.486 1.033) 2.008 8.901 ( 1.430 2.667 -1.414) 3.340 8.901 ( 1.430 2.667 1.414) 3.340 8.938 ( 0.999 -0.364 -2.021) 2.284 8.938 ( 0.999 -0.364 2.021) 2.284 9.387 ( -6.278 0.283 -0.379) 6.296 9.387 ( -6.278 0.283 0.379) 6.296 9.676 ( 4.651 0.602 -0.402) 4.707 9.676 ( 4.651 0.602 0.402) 4.707 9.877 ( -0.336 -0.575 -0.069) 0.670 9.877 ( -0.336 -0.575 0.069) 0.670 11.318 ( 0.617 -0.044 -0.586) 0.852 11.318 ( 0.617 -0.044 0.586) 0.852 11.431 ( -1.138 -0.086 -0.535) 1.260 11.431 ( -1.138 -0.086 0.535) 1.260 11.551 ( -0.097 0.473 -0.029) 0.484 11.551 ( -0.097 0.473 0.029) 0.484 11.558 ( -0.078 -0.082 -0.177) 0.210 11.558 ( -0.078 -0.082 0.177) 0.210 11.614 ( 0.045 0.861 -0.321) 0.920 11.614 ( 0.045 0.861 0.321) 0.920 11.656 ( -0.207 -1.192 -0.217) 1.230 11.656 ( -0.207 -1.192 0.217) 1.230 11.698 ( 0.135 0.496 -0.211) 0.556 11.698 ( 0.135 0.496 0.211) 0.556 11.711 ( -0.014 -0.202 -0.699) 0.727 11.711 ( -0.014 -0.202 0.699) 0.727 12.276 ( 0.712 -0.032 -0.353) 0.796 12.276 ( 0.712 -0.032 0.353) 0.796 12.346 ( -0.424 -0.101 -0.503) 0.666 12.346 ( -0.424 -0.101 0.503) 0.666 13.209 ( 0.885 0.055 -0.286) 0.932 13.209 ( 0.885 0.055 0.286) 0.932 13.271 ( -0.196 -0.687 -0.121) 0.724 13.271 ( -0.196 -0.687 0.121) 0.724 13.325 ( -0.635 1.006 -0.590) 1.328 13.325 ( -0.635 1.006 0.590) 1.328 13.346 ( -1.038 -0.412 -0.619) 1.277 13.346 ( -1.038 -0.412 0.619) 1.277 14.152 ( 0.227 0.009 -0.041) 0.231 14.152 ( 0.227 0.009 0.041) 0.231 14.188 ( -0.427 -0.025 -0.128) 0.447 14.188 ( -0.427 -0.025 0.128) 0.447 ======================= Grid point 102 (39/40) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.362 3.171 -1.934) 3.731 0.612 ( -0.362 3.171 1.934) 3.731 0.685 ( -4.104 -2.095 -3.971) 6.082 0.685 ( -4.104 -2.095 3.971) 6.082 0.805 ( 0.544 -0.185 -0.798) 0.983 0.805 ( 0.544 -0.185 0.798) 0.983 0.896 ( -1.701 -1.586 -1.039) 2.547 0.896 ( -1.701 -1.586 1.039) 2.547 0.985 ( -2.313 1.936 -1.675) 3.450 0.985 ( -2.313 1.936 1.675) 3.450 1.058 ( -0.175 -4.755 -1.310) 4.936 1.058 ( -0.175 -4.755 1.310) 4.936 1.204 ( 3.325 2.034 -0.780) 3.975 1.204 ( 3.325 2.034 0.780) 3.975 1.242 ( -0.576 2.444 -1.159) 2.765 1.242 ( -0.576 2.444 1.159) 2.765 1.324 ( -4.641 -0.658 -1.640) 4.966 1.324 ( -4.641 -0.658 1.640) 4.966 1.417 ( -2.375 1.181 -0.064) 2.653 1.417 ( -2.375 1.181 0.064) 2.653 1.482 ( -1.057 0.374 -0.669) 1.306 1.482 ( -1.057 0.374 0.669) 1.306 1.523 ( -1.902 -0.504 -0.794) 2.122 1.523 ( -1.902 -0.504 0.794) 2.122 1.732 ( 0.628 -0.301 -0.288) 0.754 1.732 ( 0.628 -0.301 0.288) 0.754 1.747 ( -0.255 -0.680 -0.311) 0.790 1.747 ( -0.255 -0.680 0.311) 0.790 2.140 ( 2.332 0.373 -0.531) 2.420 2.140 ( 2.332 0.373 0.531) 2.420 2.254 ( -2.921 -0.352 -0.453) 2.977 2.254 ( -2.921 -0.352 0.453) 2.977 2.421 ( 7.526 0.005 -0.359) 7.535 2.421 ( 7.526 0.005 0.359) 7.535 2.528 ( 1.188 -0.188 -0.183) 1.216 2.528 ( 1.188 -0.188 0.183) 1.216 3.026 ( 0.771 0.349 -0.302) 0.898 3.026 ( 0.771 0.349 0.302) 0.898 3.050 ( 0.104 -0.331 -0.345) 0.489 3.050 ( 0.104 -0.331 0.345) 0.489 3.441 ( 0.513 0.374 -0.568) 0.852 3.441 ( 0.513 0.374 0.568) 0.852 3.485 ( -0.664 -1.656 -0.376) 1.823 3.485 ( -0.664 -1.656 0.376) 1.823 3.567 ( 0.035 0.695 -0.888) 1.128 3.567 ( 0.035 0.695 0.888) 1.128 3.579 ( -0.546 0.588 -0.679) 1.051 3.579 ( -0.546 0.588 0.679) 1.051 5.760 ( 2.749 0.105 -0.363) 2.775 5.760 ( 2.749 0.105 0.363) 2.775 5.879 ( -2.867 -0.164 -0.174) 2.877 5.879 ( -2.867 -0.164 0.174) 2.877 6.589 ( -0.111 1.507 -0.667) 1.652 6.589 ( -0.111 1.507 0.667) 1.652 6.620 ( -0.148 -1.289 -0.695) 1.472 6.620 ( -0.148 -1.289 0.695) 1.472 7.140 ( 2.979 0.200 -0.093) 2.987 7.140 ( 2.979 0.200 0.093) 2.987 7.265 ( -2.994 -0.149 -0.090) 2.999 7.265 ( -2.994 -0.149 0.090) 2.999 8.608 ( 2.454 -0.287 -0.289) 2.488 8.608 ( 2.454 -0.287 0.289) 2.488 8.738 ( -3.059 -1.266 -0.643) 3.373 8.738 ( -3.059 -1.266 0.643) 3.373 8.857 ( 0.090 1.323 -0.207) 1.343 8.857 ( 0.090 1.323 0.207) 1.343 8.904 ( -0.323 -0.696 -0.534) 0.934 8.904 ( -0.323 -0.696 0.534) 0.934 9.011 ( 5.748 0.867 -0.647) 5.849 9.011 ( 5.748 0.867 0.647) 5.849 9.265 ( -6.681 -0.360 -0.648) 6.722 9.265 ( -6.681 -0.360 0.648) 6.722 9.754 ( 3.540 1.597 -0.244) 3.891 9.754 ( 3.540 1.597 0.244) 3.891 9.867 ( -0.802 -1.263 -0.042) 1.497 9.867 ( -0.802 -1.263 0.042) 1.497 11.335 ( 1.193 0.197 -0.559) 1.332 11.335 ( 1.193 0.197 0.559) 1.332 11.404 ( -1.713 -0.377 -0.531) 1.832 11.404 ( -1.713 -0.377 0.531) 1.832 11.549 ( -0.093 0.491 -0.031) 0.501 11.549 ( -0.093 0.491 0.031) 0.501 11.556 ( -0.066 -0.151 -0.105) 0.196 11.556 ( -0.066 -0.151 0.105) 0.196 11.615 ( 0.061 1.172 -0.178) 1.187 11.615 ( 0.061 1.172 0.178) 1.187 11.652 ( -0.216 -1.506 -0.128) 1.527 11.652 ( -0.216 -1.506 0.128) 1.527 11.701 ( 0.188 0.442 -0.120) 0.495 11.701 ( 0.188 0.442 0.120) 0.495 11.710 ( -0.089 -0.106 -0.469) 0.489 11.710 ( -0.089 -0.106 0.469) 0.489 12.294 ( 1.140 -0.022 -0.396) 1.207 12.294 ( 1.140 -0.022 0.396) 1.207 12.335 ( -0.843 -0.100 -0.487) 0.978 12.335 ( -0.843 -0.100 0.487) 0.978 13.231 ( 1.341 0.027 -0.359) 1.389 13.231 ( 1.341 0.027 0.359) 1.389 13.267 ( -0.309 -0.665 -0.174) 0.753 13.267 ( -0.309 -0.665 0.174) 0.753 13.311 ( -0.763 0.822 -0.381) 1.184 13.311 ( -0.763 0.822 0.381) 1.184 13.323 ( -1.242 -0.210 -0.638) 1.412 13.323 ( -1.242 -0.210 0.638) 1.412 14.158 ( 0.409 0.007 -0.071) 0.415 14.158 ( 0.409 0.007 0.071) 0.415 14.178 ( -0.609 -0.018 -0.119) 0.621 14.178 ( -0.609 -0.018 0.119) 0.621 ======================= Grid point 104 (40/40) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 2.710 0.000) 2.710 0.603 ( 0.000 2.710 0.000) 2.710 0.659 ( 0.000 -2.562 -0.000) 2.562 0.659 ( 0.000 -2.562 0.000) 2.562 0.832 ( 0.000 0.430 -0.000) 0.430 0.832 ( 0.000 0.430 0.000) 0.430 0.845 ( -0.000 -1.383 -0.000) 1.383 0.845 ( -0.000 -1.383 0.000) 1.383 0.963 ( 0.000 3.127 0.000) 3.127 0.963 ( 0.000 3.127 0.000) 3.127 1.057 ( 0.000 -5.695 0.000) 5.695 1.057 ( 0.000 -5.695 0.000) 5.695 1.216 ( 0.000 2.849 0.000) 2.849 1.216 ( 0.000 2.849 0.000) 2.849 1.265 ( 0.000 -1.233 0.000) 1.233 1.265 ( 0.000 -1.233 0.000) 1.233 1.295 ( 0.000 4.198 0.000) 4.198 1.295 ( 0.000 4.198 0.000) 4.198 1.365 ( -0.000 -2.473 0.000) 2.473 1.365 ( 0.000 -2.473 0.000) 2.473 1.485 ( 0.000 1.469 -0.000) 1.469 1.485 ( 0.000 1.469 0.000) 1.469 1.498 ( -0.000 -0.254 -0.000) 0.254 1.498 ( 0.000 -0.254 0.000) 0.254 1.740 ( -0.000 -0.138 0.000) 0.138 1.740 ( 0.000 -0.138 0.000) 0.138 1.744 ( 0.000 -0.669 -0.000) 0.669 1.744 ( 0.000 -0.669 0.000) 0.669 2.184 ( -0.000 0.827 0.000) 0.827 2.184 ( 0.000 0.827 0.000) 0.827 2.203 ( 0.000 -0.831 0.000) 0.831 2.203 ( 0.000 -0.831 0.000) 0.831 2.513 ( 0.000 0.241 0.000) 0.241 2.513 ( 0.000 0.241 0.000) 0.241 2.522 ( -0.000 -0.529 0.000) 0.529 2.522 ( 0.000 -0.529 0.000) 0.529 3.034 ( 0.000 0.716 0.000) 0.716 3.034 ( 0.000 0.716 0.000) 0.716 3.051 ( -0.000 -0.697 0.000) 0.697 3.051 ( 0.000 -0.697 0.000) 0.697 3.449 ( 0.000 0.678 0.000) 0.678 3.449 ( 0.000 0.678 0.000) 0.678 3.477 ( 0.000 -1.986 0.000) 1.986 3.477 ( 0.000 -1.986 0.000) 1.986 3.570 ( -0.000 0.606 -0.000) 0.606 3.570 ( 0.000 0.606 -0.000) 0.606 3.570 ( 0.000 0.703 0.000) 0.703 3.570 ( -0.000 0.703 0.000) 0.703 5.809 ( -0.000 0.847 0.000) 0.847 5.809 ( -0.000 0.847 0.000) 0.847 5.829 ( 0.000 -0.906 0.000) 0.906 5.829 ( 0.000 -0.906 0.000) 0.906 6.588 ( 0.000 1.487 0.000) 1.487 6.588 ( 0.000 1.487 0.000) 1.487 6.619 ( 0.000 -1.282 0.000) 1.282 6.619 ( 0.000 -1.282 0.000) 1.282 7.191 ( 0.000 1.028 0.000) 1.028 7.191 ( 0.000 1.028 0.000) 1.028 7.214 ( 0.000 -0.978 0.000) 0.978 7.214 ( 0.000 -0.978 0.000) 0.978 8.658 ( 0.000 0.445 0.000) 0.445 8.658 ( 0.000 0.445 0.000) 0.445 8.682 ( 0.000 -1.892 0.000) 1.892 8.682 ( 0.000 -1.892 0.000) 1.892 8.857 ( 0.000 2.330 0.000) 2.330 8.857 ( 0.000 2.330 0.000) 2.330 8.901 ( 0.000 -1.842 0.000) 1.842 8.901 ( 0.000 -1.842 0.000) 1.842 9.102 ( 0.000 3.111 0.000) 3.111 9.102 ( 0.000 3.111 0.000) 3.111 9.167 ( -0.000 -2.647 0.000) 2.647 9.167 ( -0.000 -2.647 0.000) 2.647 9.792 ( 0.000 2.987 0.000) 2.987 9.792 ( 0.000 2.987 0.000) 2.987 9.855 ( 0.000 -2.562 0.000) 2.562 9.855 ( 0.000 -2.562 0.000) 2.562 11.354 ( 0.000 1.031 0.000) 1.031 11.354 ( 0.000 1.031 0.000) 1.031 11.379 ( 0.000 -1.235 0.000) 1.235 11.379 ( 0.000 -1.235 0.000) 1.235 11.548 ( 0.000 0.506 0.000) 0.506 11.548 ( 0.000 0.506 0.000) 0.506 11.555 ( 0.000 -0.186 0.000) 0.186 11.555 ( 0.000 -0.186 0.000) 0.186 11.616 ( 0.000 1.367 0.000) 1.367 11.616 ( 0.000 1.367 0.000) 1.367 11.650 ( 0.000 -1.705 0.000) 1.705 11.650 ( 0.000 -1.705 0.000) 1.705 11.704 ( 0.000 0.431 0.000) 0.431 11.704 ( 0.000 0.431 0.000) 0.431 11.709 ( 0.000 -0.077 0.000) 0.077 11.709 ( 0.000 -0.077 0.000) 0.077 12.313 ( -0.000 0.154 -0.000) 0.154 12.313 ( -0.000 0.154 0.000) 0.154 12.318 ( 0.000 -0.269 -0.000) 0.269 12.318 ( 0.000 -0.269 0.000) 0.269 13.251 ( 0.000 0.074 0.000) 0.074 13.251 ( 0.000 0.074 0.000) 0.074 13.258 ( 0.000 -0.645 0.000) 0.645 13.258 ( 0.000 -0.645 0.000) 0.645 13.304 ( 0.000 0.497 -0.000) 0.497 13.304 ( 0.000 0.497 0.000) 0.497 13.308 ( -0.000 0.054 -0.000) 0.054 13.308 ( -0.000 0.054 0.000) 0.054 14.166 ( 0.000 0.061 -0.000) 0.061 14.166 ( 0.000 0.061 0.000) 0.061 14.167 ( -0.000 -0.071 0.000) 0.071 14.167 ( -0.000 -0.071 0.000) 0.071 =================== 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 3/15552 10.0 3.260 2.548 2.101 0.000 0.000 0.000 3/15552 20.0 1.159 0.956 0.817 0.000 0.000 0.000 3/15552 30.0 0.726 0.600 0.511 0.000 0.000 0.000 3/15552 40.0 0.539 0.443 0.377 0.000 0.000 0.000 3/15552 50.0 0.434 0.353 0.302 0.000 0.000 0.000 3/15552 60.0 0.368 0.296 0.256 0.000 0.000 0.000 3/15552 70.0 0.324 0.256 0.226 0.000 0.000 0.000 3/15552 80.0 0.293 0.227 0.205 0.000 0.000 0.000 3/15552 90.0 0.269 0.205 0.190 0.000 0.000 0.000 3/15552 100.0 0.251 0.187 0.178 0.000 0.000 0.000 3/15552 110.0 0.235 0.173 0.168 0.000 0.000 0.000 3/15552 120.0 0.222 0.161 0.160 0.000 0.000 0.000 3/15552 130.0 0.211 0.151 0.152 0.000 0.000 0.000 3/15552 140.0 0.200 0.142 0.146 0.000 0.000 0.000 3/15552 150.0 0.191 0.134 0.140 0.000 0.000 0.000 3/15552 160.0 0.183 0.127 0.134 0.000 0.000 0.000 3/15552 170.0 0.175 0.121 0.129 0.000 0.000 0.000 3/15552 180.0 0.168 0.115 0.124 0.000 0.000 0.000 3/15552 190.0 0.161 0.110 0.119 0.000 0.000 0.000 3/15552 200.0 0.155 0.105 0.115 0.000 0.000 0.000 3/15552 210.0 0.149 0.101 0.111 0.000 0.000 0.000 3/15552 220.0 0.144 0.097 0.107 0.000 0.000 0.000 3/15552 230.0 0.139 0.093 0.104 0.000 0.000 0.000 3/15552 240.0 0.134 0.090 0.100 0.000 0.000 0.000 3/15552 250.0 0.129 0.087 0.097 0.000 0.000 0.000 3/15552 260.0 0.125 0.084 0.094 0.000 0.000 0.000 3/15552 270.0 0.121 0.081 0.091 0.000 0.000 0.000 3/15552 280.0 0.118 0.079 0.088 0.000 0.000 0.000 3/15552 290.0 0.114 0.076 0.086 0.000 0.000 0.000 3/15552 300.0 0.111 0.074 0.084 0.000 0.000 0.000 3/15552 310.0 0.108 0.072 0.081 0.000 0.000 0.000 3/15552 320.0 0.105 0.070 0.079 0.000 0.000 0.000 3/15552 330.0 0.102 0.068 0.077 0.000 0.000 0.000 3/15552 340.0 0.099 0.066 0.075 0.000 0.000 0.000 3/15552 350.0 0.097 0.064 0.073 0.000 0.000 0.000 3/15552 360.0 0.094 0.063 0.071 0.000 0.000 0.000 3/15552 370.0 0.092 0.061 0.070 0.000 0.000 0.000 3/15552 380.0 0.090 0.060 0.068 0.000 0.000 0.000 3/15552 390.0 0.088 0.058 0.066 0.000 0.000 0.000 3/15552 400.0 0.086 0.057 0.065 0.000 0.000 0.000 3/15552 410.0 0.084 0.055 0.064 0.000 0.000 0.000 3/15552 420.0 0.082 0.054 0.062 0.000 0.000 0.000 3/15552 430.0 0.080 0.053 0.061 0.000 0.000 0.000 3/15552 440.0 0.079 0.052 0.060 0.000 0.000 0.000 3/15552 450.0 0.077 0.051 0.058 0.000 0.000 0.000 3/15552 460.0 0.075 0.050 0.057 0.000 0.000 0.000 3/15552 470.0 0.074 0.049 0.056 0.000 0.000 0.000 3/15552 480.0 0.072 0.048 0.055 0.000 0.000 0.000 3/15552 490.0 0.071 0.047 0.054 0.000 0.000 0.000 3/15552 500.0 0.070 0.046 0.053 0.000 0.000 0.000 3/15552 510.0 0.068 0.045 0.052 0.000 0.000 0.000 3/15552 520.0 0.067 0.044 0.051 0.000 0.000 0.000 3/15552 530.0 0.066 0.044 0.050 0.000 0.000 0.000 3/15552 540.0 0.065 0.043 0.049 0.000 0.000 0.000 3/15552 550.0 0.064 0.042 0.048 0.000 0.000 0.000 3/15552 560.0 0.063 0.041 0.048 0.000 0.000 0.000 3/15552 570.0 0.062 0.041 0.047 0.000 0.000 0.000 3/15552 580.0 0.061 0.040 0.046 0.000 0.000 0.000 3/15552 590.0 0.060 0.039 0.045 0.000 0.000 0.000 3/15552 600.0 0.059 0.039 0.045 0.000 0.000 0.000 3/15552 610.0 0.058 0.038 0.044 0.000 0.000 0.000 3/15552 620.0 0.057 0.038 0.043 0.000 0.000 0.000 3/15552 630.0 0.056 0.037 0.043 0.000 0.000 0.000 3/15552 640.0 0.055 0.036 0.042 0.000 0.000 0.000 3/15552 650.0 0.054 0.036 0.041 0.000 0.000 0.000 3/15552 660.0 0.054 0.035 0.041 0.000 0.000 0.000 3/15552 670.0 0.053 0.035 0.040 0.000 0.000 0.000 3/15552 680.0 0.052 0.034 0.040 0.000 0.000 0.000 3/15552 690.0 0.051 0.034 0.039 0.000 0.000 0.000 3/15552 700.0 0.051 0.033 0.039 0.000 0.000 0.000 3/15552 710.0 0.050 0.033 0.038 0.000 0.000 0.000 3/15552 720.0 0.049 0.032 0.038 0.000 0.000 0.000 3/15552 730.0 0.049 0.032 0.037 0.000 0.000 0.000 3/15552 740.0 0.048 0.032 0.037 0.000 0.000 0.000 3/15552 750.0 0.047 0.031 0.036 0.000 0.000 0.000 3/15552 760.0 0.047 0.031 0.036 0.000 0.000 0.000 3/15552 770.0 0.046 0.030 0.035 0.000 0.000 0.000 3/15552 780.0 0.046 0.030 0.035 0.000 0.000 0.000 3/15552 790.0 0.045 0.030 0.034 0.000 0.000 0.000 3/15552 800.0 0.045 0.029 0.034 0.000 0.000 0.000 3/15552 810.0 0.044 0.029 0.033 0.000 0.000 0.000 3/15552 820.0 0.043 0.029 0.033 0.000 0.000 0.000 3/15552 830.0 0.043 0.028 0.033 0.000 0.000 0.000 3/15552 840.0 0.042 0.028 0.032 0.000 0.000 0.000 3/15552 850.0 0.042 0.028 0.032 0.000 0.000 0.000 3/15552 860.0 0.041 0.027 0.032 0.000 0.000 0.000 3/15552 870.0 0.041 0.027 0.031 0.000 0.000 0.000 3/15552 880.0 0.041 0.027 0.031 0.000 0.000 0.000 3/15552 890.0 0.040 0.026 0.031 0.000 0.000 0.000 3/15552 900.0 0.040 0.026 0.030 0.000 0.000 0.000 3/15552 910.0 0.039 0.026 0.030 0.000 0.000 0.000 3/15552 920.0 0.039 0.026 0.030 0.000 0.000 0.000 3/15552 930.0 0.038 0.025 0.029 0.000 0.000 0.000 3/15552 940.0 0.038 0.025 0.029 0.000 0.000 0.000 3/15552 950.0 0.038 0.025 0.029 0.000 0.000 0.000 3/15552 960.0 0.037 0.025 0.028 0.000 0.000 0.000 3/15552 970.0 0.037 0.024 0.028 0.000 0.000 0.000 3/15552 980.0 0.037 0.024 0.028 0.000 0.000 0.000 3/15552 990.0 0.036 0.024 0.028 0.000 0.000 0.000 3/15552 1000.0 0.036 0.024 0.027 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m638.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:19:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|