----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:57:19]------------------------- 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: [1 4 1] 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 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.414016940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): *1 Te 0.97528784285026 0.25000000000000 0.28353449758271 127.600 2 Te 0.02471215714974 0.75000000000000 0.71646550241729 127.600 3 Te 0.47528784285026 0.25000000000000 0.21646550241729 127.600 4 Te 0.52471215714974 0.75000000000000 0.78353449758271 127.600 *5 Te 0.87018249731913 0.25000000000000 0.52729524766466 127.600 6 Te 0.12981750268087 0.75000000000000 0.47270475233534 127.600 7 Te 0.37018249731913 0.25000000000000 0.97270475233534 127.600 8 Te 0.62981750268087 0.75000000000000 0.02729524766466 127.600 *9 Te 0.79271539757755 0.25000000000000 0.83744074287213 127.600 10 Te 0.20728460242245 0.75000000000000 0.16255925712787 127.600 11 Te 0.29271539757755 0.25000000000000 0.66255925712787 127.600 12 Te 0.70728460242245 0.75000000000000 0.33744074287213 127.600 *13 Te 0.91162115389705 0.75000000000000 0.07816540904697 127.600 14 Te 0.08837884610295 0.25000000000000 0.92183459095303 127.600 15 Te 0.41162115389705 0.75000000000000 0.42183459095303 127.600 16 Te 0.58837884610295 0.25000000000000 0.57816540904697 127.600 *17 Ba 0.75879567466395 0.75000000000000 0.66860808166102 137.327 18 Ba 0.24120432533605 0.25000000000000 0.33139191833898 137.327 19 Ba 0.25879567466395 0.75000000000000 0.83139191833898 137.327 20 Ba 0.74120432533605 0.25000000000000 0.16860808166102 137.327 *21 Dy 0.57865734298068 0.25000000000000 0.90346122914343 162.500 22 Dy 0.42134265701932 0.75000000000000 0.09653877085657 162.500 23 Dy 0.07865734298068 0.25000000000000 0.59653877085657 162.500 24 Dy 0.92134265701932 0.75000000000000 0.40346122914343 162.500 *25 Dy 0.43737952085233 0.75000000000000 0.60889445945682 162.500 26 Dy 0.56262047914767 0.25000000000000 0.39110554054318 162.500 27 Dy 0.93737952085233 0.75000000000000 0.89110554054318 162.500 28 Dy 0.06262047914767 0.25000000000000 0.10889445945682 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.414016940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): *1 Te 0.97528784285026 0.25000000000000 0.28353449758271 127.600 > 1 2 Te 0.02471215714974 0.75000000000000 0.71646550241729 127.600 > 2 3 Te 0.47528784285026 0.25000000000000 0.21646550241729 127.600 > 3 4 Te 0.52471215714974 0.75000000000000 0.78353449758271 127.600 > 4 *5 Te 0.87018249731913 0.25000000000000 0.52729524766466 127.600 > 5 6 Te 0.12981750268087 0.75000000000000 0.47270475233534 127.600 > 6 7 Te 0.37018249731913 0.25000000000000 0.97270475233534 127.600 > 7 8 Te 0.62981750268087 0.75000000000000 0.02729524766466 127.600 > 8 *9 Te 0.79271539757755 0.25000000000000 0.83744074287213 127.600 > 9 10 Te 0.20728460242245 0.75000000000000 0.16255925712787 127.600 > 10 11 Te 0.29271539757755 0.25000000000000 0.66255925712787 127.600 > 11 12 Te 0.70728460242245 0.75000000000000 0.33744074287213 127.600 > 12 *13 Te 0.91162115389705 0.75000000000000 0.07816540904697 127.600 > 13 14 Te 0.08837884610295 0.25000000000000 0.92183459095303 127.600 > 14 15 Te 0.41162115389705 0.75000000000000 0.42183459095303 127.600 > 15 16 Te 0.58837884610295 0.25000000000000 0.57816540904697 127.600 > 16 *17 Ba 0.75879567466395 0.75000000000000 0.66860808166102 137.327 > 17 18 Ba 0.24120432533605 0.25000000000000 0.33139191833898 137.327 > 18 19 Ba 0.25879567466395 0.75000000000000 0.83139191833898 137.327 > 19 20 Ba 0.74120432533605 0.25000000000000 0.16860808166102 137.327 > 20 *21 Dy 0.57865734298068 0.25000000000000 0.90346122914343 162.500 > 21 22 Dy 0.42134265701932 0.75000000000000 0.09653877085657 162.500 > 22 23 Dy 0.07865734298068 0.25000000000000 0.59653877085657 162.500 > 23 24 Dy 0.92134265701932 0.75000000000000 0.40346122914343 162.500 > 24 *25 Dy 0.43737952085233 0.75000000000000 0.60889445945682 162.500 > 25 26 Dy 0.56262047914767 0.25000000000000 0.39110554054318 162.500 > 26 27 Dy 0.93737952085233 0.75000000000000 0.89110554054318 162.500 > 27 28 Dy 0.06262047914767 0.25000000000000 0.10889445945682 162.500 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.656067759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): *1 Te 0.97528784285026 0.06250000000000 0.28353449758271 127.600 > 1 2 Te 0.97528784285026 0.31250000000000 0.28353449758271 127.600 > 1 3 Te 0.97528784285026 0.56250000000000 0.28353449758271 127.600 > 1 4 Te 0.97528784285026 0.81250000000000 0.28353449758271 127.600 > 1 5 Te 0.02471215714974 0.18750000000000 0.71646550241729 127.600 > 2 6 Te 0.02471215714974 0.43750000000000 0.71646550241729 127.600 > 2 7 Te 0.02471215714974 0.68750000000000 0.71646550241729 127.600 > 2 8 Te 0.02471215714974 0.93750000000000 0.71646550241729 127.600 > 2 9 Te 0.47528784285026 0.06250000000000 0.21646550241729 127.600 > 3 10 Te 0.47528784285026 0.31250000000000 0.21646550241729 127.600 > 3 11 Te 0.47528784285026 0.56250000000000 0.21646550241729 127.600 > 3 12 Te 0.47528784285026 0.81250000000000 0.21646550241729 127.600 > 3 13 Te 0.52471215714974 0.18750000000000 0.78353449758271 127.600 > 4 14 Te 0.52471215714974 0.43750000000000 0.78353449758271 127.600 > 4 15 Te 0.52471215714974 0.68750000000000 0.78353449758271 127.600 > 4 16 Te 0.52471215714974 0.93750000000000 0.78353449758271 127.600 > 4 *17 Te 0.87018249731913 0.06250000000000 0.52729524766466 127.600 > 5 18 Te 0.87018249731913 0.31250000000000 0.52729524766466 127.600 > 5 19 Te 0.87018249731913 0.56250000000000 0.52729524766466 127.600 > 5 20 Te 0.87018249731913 0.81250000000000 0.52729524766466 127.600 > 5 21 Te 0.12981750268087 0.18750000000000 0.47270475233534 127.600 > 6 22 Te 0.12981750268087 0.43750000000000 0.47270475233534 127.600 > 6 23 Te 0.12981750268087 0.68750000000000 0.47270475233534 127.600 > 6 24 Te 0.12981750268087 0.93750000000000 0.47270475233534 127.600 > 6 25 Te 0.37018249731913 0.06250000000000 0.97270475233534 127.600 > 7 26 Te 0.37018249731913 0.31250000000000 0.97270475233534 127.600 > 7 27 Te 0.37018249731913 0.56250000000000 0.97270475233534 127.600 > 7 28 Te 0.37018249731913 0.81250000000000 0.97270475233534 127.600 > 7 29 Te 0.62981750268087 0.18750000000000 0.02729524766466 127.600 > 8 30 Te 0.62981750268087 0.43750000000000 0.02729524766466 127.600 > 8 31 Te 0.62981750268087 0.68750000000000 0.02729524766466 127.600 > 8 32 Te 0.62981750268087 0.93750000000000 0.02729524766466 127.600 > 8 *33 Te 0.79271539757755 0.06250000000000 0.83744074287213 127.600 > 9 34 Te 0.79271539757755 0.31250000000000 0.83744074287213 127.600 > 9 35 Te 0.79271539757755 0.56250000000000 0.83744074287213 127.600 > 9 36 Te 0.79271539757755 0.81250000000000 0.83744074287213 127.600 > 9 37 Te 0.20728460242245 0.18750000000000 0.16255925712787 127.600 > 10 38 Te 0.20728460242245 0.43750000000000 0.16255925712787 127.600 > 10 39 Te 0.20728460242245 0.68750000000000 0.16255925712787 127.600 > 10 40 Te 0.20728460242245 0.93750000000000 0.16255925712787 127.600 > 10 41 Te 0.29271539757755 0.06250000000000 0.66255925712787 127.600 > 11 42 Te 0.29271539757755 0.31250000000000 0.66255925712787 127.600 > 11 43 Te 0.29271539757755 0.56250000000000 0.66255925712787 127.600 > 11 44 Te 0.29271539757755 0.81250000000000 0.66255925712787 127.600 > 11 45 Te 0.70728460242245 0.18750000000000 0.33744074287213 127.600 > 12 46 Te 0.70728460242245 0.43750000000000 0.33744074287213 127.600 > 12 47 Te 0.70728460242245 0.68750000000000 0.33744074287213 127.600 > 12 48 Te 0.70728460242245 0.93750000000000 0.33744074287213 127.600 > 12 *49 Te 0.91162115389705 0.18750000000000 0.07816540904697 127.600 > 13 50 Te 0.91162115389705 0.43750000000000 0.07816540904697 127.600 > 13 51 Te 0.91162115389705 0.68750000000000 0.07816540904697 127.600 > 13 52 Te 0.91162115389705 0.93750000000000 0.07816540904697 127.600 > 13 53 Te 0.08837884610295 0.06250000000000 0.92183459095303 127.600 > 14 54 Te 0.08837884610295 0.31250000000000 0.92183459095303 127.600 > 14 55 Te 0.08837884610295 0.56250000000000 0.92183459095303 127.600 > 14 56 Te 0.08837884610295 0.81250000000000 0.92183459095303 127.600 > 14 57 Te 0.41162115389705 0.18750000000000 0.42183459095303 127.600 > 15 58 Te 0.41162115389705 0.43750000000000 0.42183459095303 127.600 > 15 59 Te 0.41162115389705 0.68750000000000 0.42183459095303 127.600 > 15 60 Te 0.41162115389705 0.93750000000000 0.42183459095303 127.600 > 15 61 Te 0.58837884610295 0.06250000000000 0.57816540904697 127.600 > 16 62 Te 0.58837884610295 0.31250000000000 0.57816540904697 127.600 > 16 63 Te 0.58837884610295 0.56250000000000 0.57816540904697 127.600 > 16 64 Te 0.58837884610295 0.81250000000000 0.57816540904697 127.600 > 16 *65 Ba 0.75879567466395 0.18750000000000 0.66860808166102 137.327 > 17 66 Ba 0.75879567466395 0.43750000000000 0.66860808166102 137.327 > 17 67 Ba 0.75879567466395 0.68750000000000 0.66860808166102 137.327 > 17 68 Ba 0.75879567466395 0.93750000000000 0.66860808166102 137.327 > 17 69 Ba 0.24120432533605 0.06250000000000 0.33139191833898 137.327 > 18 70 Ba 0.24120432533605 0.31250000000000 0.33139191833898 137.327 > 18 71 Ba 0.24120432533605 0.56250000000000 0.33139191833898 137.327 > 18 72 Ba 0.24120432533605 0.81250000000000 0.33139191833898 137.327 > 18 73 Ba 0.25879567466395 0.18750000000000 0.83139191833898 137.327 > 19 74 Ba 0.25879567466395 0.43750000000000 0.83139191833898 137.327 > 19 75 Ba 0.25879567466395 0.68750000000000 0.83139191833898 137.327 > 19 76 Ba 0.25879567466395 0.93750000000000 0.83139191833898 137.327 > 19 77 Ba 0.74120432533605 0.06250000000000 0.16860808166102 137.327 > 20 78 Ba 0.74120432533605 0.31250000000000 0.16860808166102 137.327 > 20 79 Ba 0.74120432533605 0.56250000000000 0.16860808166102 137.327 > 20 80 Ba 0.74120432533605 0.81250000000000 0.16860808166102 137.327 > 20 *81 Dy 0.57865734298068 0.06250000000000 0.90346122914343 162.500 > 21 82 Dy 0.57865734298068 0.31250000000000 0.90346122914343 162.500 > 21 83 Dy 0.57865734298068 0.56250000000000 0.90346122914343 162.500 > 21 84 Dy 0.57865734298068 0.81250000000000 0.90346122914343 162.500 > 21 85 Dy 0.42134265701932 0.18750000000000 0.09653877085657 162.500 > 22 86 Dy 0.42134265701932 0.43750000000000 0.09653877085657 162.500 > 22 87 Dy 0.42134265701932 0.68750000000000 0.09653877085657 162.500 > 22 88 Dy 0.42134265701932 0.93750000000000 0.09653877085657 162.500 > 22 89 Dy 0.07865734298068 0.06250000000000 0.59653877085657 162.500 > 23 90 Dy 0.07865734298068 0.31250000000000 0.59653877085657 162.500 > 23 91 Dy 0.07865734298068 0.56250000000000 0.59653877085657 162.500 > 23 92 Dy 0.07865734298068 0.81250000000000 0.59653877085657 162.500 > 23 93 Dy 0.92134265701932 0.18750000000000 0.40346122914343 162.500 > 24 94 Dy 0.92134265701932 0.43750000000000 0.40346122914343 162.500 > 24 95 Dy 0.92134265701932 0.68750000000000 0.40346122914343 162.500 > 24 96 Dy 0.92134265701932 0.93750000000000 0.40346122914343 162.500 > 24 *97 Dy 0.43737952085233 0.18750000000000 0.60889445945682 162.500 > 25 98 Dy 0.43737952085233 0.43750000000000 0.60889445945682 162.500 > 25 99 Dy 0.43737952085233 0.68750000000000 0.60889445945682 162.500 > 25 100 Dy 0.43737952085233 0.93750000000000 0.60889445945682 162.500 > 25 101 Dy 0.56262047914767 0.06250000000000 0.39110554054318 162.500 > 26 102 Dy 0.56262047914767 0.31250000000000 0.39110554054318 162.500 > 26 103 Dy 0.56262047914767 0.56250000000000 0.39110554054318 162.500 > 26 104 Dy 0.56262047914767 0.81250000000000 0.39110554054318 162.500 > 26 105 Dy 0.93737952085233 0.18750000000000 0.89110554054318 162.500 > 27 106 Dy 0.93737952085233 0.43750000000000 0.89110554054318 162.500 > 27 107 Dy 0.93737952085233 0.68750000000000 0.89110554054318 162.500 > 27 108 Dy 0.93737952085233 0.93750000000000 0.89110554054318 162.500 > 27 109 Dy 0.06262047914767 0.06250000000000 0.10889445945682 162.500 > 28 110 Dy 0.06262047914767 0.31250000000000 0.10889445945682 162.500 > 28 111 Dy 0.06262047914767 0.56250000000000 0.10889445945682 162.500 > 28 112 Dy 0.06262047914767 0.81250000000000 0.10889445945682 162.500 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6792682 0.0000000 0.0000000 0.0000000 10.7296128 0.0000000 0.0000000 0.0000000 9.8708371 -------------------------- Born effective charges -------------------------- 1 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 2 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 3 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 4 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 5 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 6 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 7 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 8 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 9 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 10 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 11 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 12 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 13 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 14 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 15 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 16 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 17 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 18 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 19 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 20 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 21 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 22 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 23 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 24 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 25 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 26 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 27 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 28 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.115 Solver_block: 200 / 480 - Time: 3.137 Solver_block: 300 / 480 - Time: 3.161 Solver_block: 400 / 480 - Time: 3.108 Solver_block: 480 / 480 - Time: 2.524 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.170 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:57:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:57:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.414016940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): 1 Te 0.97528784285026 0.25000000000000 0.28353449758271 127.600 2 Te 0.02471215714974 0.75000000000000 0.71646550241729 127.600 3 Te 0.47528784285026 0.25000000000000 0.21646550241729 127.600 4 Te 0.52471215714974 0.75000000000000 0.78353449758271 127.600 5 Te 0.87018249731913 0.25000000000000 0.52729524766466 127.600 6 Te 0.12981750268087 0.75000000000000 0.47270475233534 127.600 7 Te 0.37018249731913 0.25000000000000 0.97270475233534 127.600 8 Te 0.62981750268087 0.75000000000000 0.02729524766466 127.600 9 Te 0.79271539757755 0.25000000000000 0.83744074287213 127.600 10 Te 0.20728460242245 0.75000000000000 0.16255925712787 127.600 11 Te 0.29271539757755 0.25000000000000 0.66255925712787 127.600 12 Te 0.70728460242245 0.75000000000000 0.33744074287213 127.600 13 Te 0.91162115389705 0.75000000000000 0.07816540904697 127.600 14 Te 0.08837884610295 0.25000000000000 0.92183459095303 127.600 15 Te 0.41162115389705 0.75000000000000 0.42183459095303 127.600 16 Te 0.58837884610295 0.25000000000000 0.57816540904697 127.600 17 Ba 0.75879567466395 0.75000000000000 0.66860808166102 137.327 18 Ba 0.24120432533605 0.25000000000000 0.33139191833898 137.327 19 Ba 0.25879567466395 0.75000000000000 0.83139191833898 137.327 20 Ba 0.74120432533605 0.25000000000000 0.16860808166102 137.327 21 Dy 0.57865734298068 0.25000000000000 0.90346122914343 162.500 22 Dy 0.42134265701932 0.75000000000000 0.09653877085657 162.500 23 Dy 0.07865734298068 0.25000000000000 0.59653877085657 162.500 24 Dy 0.92134265701932 0.75000000000000 0.40346122914343 162.500 25 Dy 0.43737952085233 0.75000000000000 0.60889445945682 162.500 26 Dy 0.56262047914767 0.25000000000000 0.39110554054318 162.500 27 Dy 0.93737952085233 0.75000000000000 0.89110554054318 162.500 28 Dy 0.06262047914767 0.25000000000000 0.10889445945682 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.656067759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): 1 Te 0.97528784285026 0.06250000000000 0.28353449758271 127.600 > 1 2 Te 0.97528784285026 0.31250000000000 0.28353449758271 127.600 > 1 3 Te 0.97528784285026 0.56250000000000 0.28353449758271 127.600 > 1 4 Te 0.97528784285026 0.81250000000000 0.28353449758271 127.600 > 1 5 Te 0.02471215714974 0.18750000000000 0.71646550241729 127.600 > 5 6 Te 0.02471215714974 0.43750000000000 0.71646550241729 127.600 > 5 7 Te 0.02471215714974 0.68750000000000 0.71646550241729 127.600 > 5 8 Te 0.02471215714974 0.93750000000000 0.71646550241729 127.600 > 5 9 Te 0.47528784285026 0.06250000000000 0.21646550241729 127.600 > 9 10 Te 0.47528784285026 0.31250000000000 0.21646550241729 127.600 > 9 11 Te 0.47528784285026 0.56250000000000 0.21646550241729 127.600 > 9 12 Te 0.47528784285026 0.81250000000000 0.21646550241729 127.600 > 9 13 Te 0.52471215714974 0.18750000000000 0.78353449758271 127.600 > 13 14 Te 0.52471215714974 0.43750000000000 0.78353449758271 127.600 > 13 15 Te 0.52471215714974 0.68750000000000 0.78353449758271 127.600 > 13 16 Te 0.52471215714974 0.93750000000000 0.78353449758271 127.600 > 13 17 Te 0.87018249731913 0.06250000000000 0.52729524766466 127.600 > 17 18 Te 0.87018249731913 0.31250000000000 0.52729524766466 127.600 > 17 19 Te 0.87018249731913 0.56250000000000 0.52729524766466 127.600 > 17 20 Te 0.87018249731913 0.81250000000000 0.52729524766466 127.600 > 17 21 Te 0.12981750268087 0.18750000000000 0.47270475233534 127.600 > 21 22 Te 0.12981750268087 0.43750000000000 0.47270475233534 127.600 > 21 23 Te 0.12981750268087 0.68750000000000 0.47270475233534 127.600 > 21 24 Te 0.12981750268087 0.93750000000000 0.47270475233534 127.600 > 21 25 Te 0.37018249731913 0.06250000000000 0.97270475233534 127.600 > 25 26 Te 0.37018249731913 0.31250000000000 0.97270475233534 127.600 > 25 27 Te 0.37018249731913 0.56250000000000 0.97270475233534 127.600 > 25 28 Te 0.37018249731913 0.81250000000000 0.97270475233534 127.600 > 25 29 Te 0.62981750268087 0.18750000000000 0.02729524766466 127.600 > 29 30 Te 0.62981750268087 0.43750000000000 0.02729524766466 127.600 > 29 31 Te 0.62981750268087 0.68750000000000 0.02729524766466 127.600 > 29 32 Te 0.62981750268087 0.93750000000000 0.02729524766466 127.600 > 29 33 Te 0.79271539757755 0.06250000000000 0.83744074287213 127.600 > 33 34 Te 0.79271539757755 0.31250000000000 0.83744074287213 127.600 > 33 35 Te 0.79271539757755 0.56250000000000 0.83744074287213 127.600 > 33 36 Te 0.79271539757755 0.81250000000000 0.83744074287213 127.600 > 33 37 Te 0.20728460242245 0.18750000000000 0.16255925712787 127.600 > 37 38 Te 0.20728460242245 0.43750000000000 0.16255925712787 127.600 > 37 39 Te 0.20728460242245 0.68750000000000 0.16255925712787 127.600 > 37 40 Te 0.20728460242245 0.93750000000000 0.16255925712787 127.600 > 37 41 Te 0.29271539757755 0.06250000000000 0.66255925712787 127.600 > 41 42 Te 0.29271539757755 0.31250000000000 0.66255925712787 127.600 > 41 43 Te 0.29271539757755 0.56250000000000 0.66255925712787 127.600 > 41 44 Te 0.29271539757755 0.81250000000000 0.66255925712787 127.600 > 41 45 Te 0.70728460242245 0.18750000000000 0.33744074287213 127.600 > 45 46 Te 0.70728460242245 0.43750000000000 0.33744074287213 127.600 > 45 47 Te 0.70728460242245 0.68750000000000 0.33744074287213 127.600 > 45 48 Te 0.70728460242245 0.93750000000000 0.33744074287213 127.600 > 45 49 Te 0.91162115389705 0.18750000000000 0.07816540904697 127.600 > 49 50 Te 0.91162115389705 0.43750000000000 0.07816540904697 127.600 > 49 51 Te 0.91162115389705 0.68750000000000 0.07816540904697 127.600 > 49 52 Te 0.91162115389705 0.93750000000000 0.07816540904697 127.600 > 49 53 Te 0.08837884610295 0.06250000000000 0.92183459095303 127.600 > 53 54 Te 0.08837884610295 0.31250000000000 0.92183459095303 127.600 > 53 55 Te 0.08837884610295 0.56250000000000 0.92183459095303 127.600 > 53 56 Te 0.08837884610295 0.81250000000000 0.92183459095303 127.600 > 53 57 Te 0.41162115389705 0.18750000000000 0.42183459095303 127.600 > 57 58 Te 0.41162115389705 0.43750000000000 0.42183459095303 127.600 > 57 59 Te 0.41162115389705 0.68750000000000 0.42183459095303 127.600 > 57 60 Te 0.41162115389705 0.93750000000000 0.42183459095303 127.600 > 57 61 Te 0.58837884610295 0.06250000000000 0.57816540904697 127.600 > 61 62 Te 0.58837884610295 0.31250000000000 0.57816540904697 127.600 > 61 63 Te 0.58837884610295 0.56250000000000 0.57816540904697 127.600 > 61 64 Te 0.58837884610295 0.81250000000000 0.57816540904697 127.600 > 61 65 Ba 0.75879567466395 0.18750000000000 0.66860808166102 137.327 > 65 66 Ba 0.75879567466395 0.43750000000000 0.66860808166102 137.327 > 65 67 Ba 0.75879567466395 0.68750000000000 0.66860808166102 137.327 > 65 68 Ba 0.75879567466395 0.93750000000000 0.66860808166102 137.327 > 65 69 Ba 0.24120432533605 0.06250000000000 0.33139191833898 137.327 > 69 70 Ba 0.24120432533605 0.31250000000000 0.33139191833898 137.327 > 69 71 Ba 0.24120432533605 0.56250000000000 0.33139191833898 137.327 > 69 72 Ba 0.24120432533605 0.81250000000000 0.33139191833898 137.327 > 69 73 Ba 0.25879567466395 0.18750000000000 0.83139191833898 137.327 > 73 74 Ba 0.25879567466395 0.43750000000000 0.83139191833898 137.327 > 73 75 Ba 0.25879567466395 0.68750000000000 0.83139191833898 137.327 > 73 76 Ba 0.25879567466395 0.93750000000000 0.83139191833898 137.327 > 73 77 Ba 0.74120432533605 0.06250000000000 0.16860808166102 137.327 > 77 78 Ba 0.74120432533605 0.31250000000000 0.16860808166102 137.327 > 77 79 Ba 0.74120432533605 0.56250000000000 0.16860808166102 137.327 > 77 80 Ba 0.74120432533605 0.81250000000000 0.16860808166102 137.327 > 77 81 Dy 0.57865734298068 0.06250000000000 0.90346122914343 162.500 > 81 82 Dy 0.57865734298068 0.31250000000000 0.90346122914343 162.500 > 81 83 Dy 0.57865734298068 0.56250000000000 0.90346122914343 162.500 > 81 84 Dy 0.57865734298068 0.81250000000000 0.90346122914343 162.500 > 81 85 Dy 0.42134265701932 0.18750000000000 0.09653877085657 162.500 > 85 86 Dy 0.42134265701932 0.43750000000000 0.09653877085657 162.500 > 85 87 Dy 0.42134265701932 0.68750000000000 0.09653877085657 162.500 > 85 88 Dy 0.42134265701932 0.93750000000000 0.09653877085657 162.500 > 85 89 Dy 0.07865734298068 0.06250000000000 0.59653877085657 162.500 > 89 90 Dy 0.07865734298068 0.31250000000000 0.59653877085657 162.500 > 89 91 Dy 0.07865734298068 0.56250000000000 0.59653877085657 162.500 > 89 92 Dy 0.07865734298068 0.81250000000000 0.59653877085657 162.500 > 89 93 Dy 0.92134265701932 0.18750000000000 0.40346122914343 162.500 > 93 94 Dy 0.92134265701932 0.43750000000000 0.40346122914343 162.500 > 93 95 Dy 0.92134265701932 0.68750000000000 0.40346122914343 162.500 > 93 96 Dy 0.92134265701932 0.93750000000000 0.40346122914343 162.500 > 93 97 Dy 0.43737952085233 0.18750000000000 0.60889445945682 162.500 > 97 98 Dy 0.43737952085233 0.43750000000000 0.60889445945682 162.500 > 97 99 Dy 0.43737952085233 0.68750000000000 0.60889445945682 162.500 > 97 100 Dy 0.43737952085233 0.93750000000000 0.60889445945682 162.500 > 97 101 Dy 0.56262047914767 0.06250000000000 0.39110554054318 162.500 > 101 102 Dy 0.56262047914767 0.31250000000000 0.39110554054318 162.500 > 101 103 Dy 0.56262047914767 0.56250000000000 0.39110554054318 162.500 > 101 104 Dy 0.56262047914767 0.81250000000000 0.39110554054318 162.500 > 101 105 Dy 0.93737952085233 0.18750000000000 0.89110554054318 162.500 > 105 106 Dy 0.93737952085233 0.43750000000000 0.89110554054318 162.500 > 105 107 Dy 0.93737952085233 0.68750000000000 0.89110554054318 162.500 > 105 108 Dy 0.93737952085233 0.93750000000000 0.89110554054318 162.500 > 105 109 Dy 0.06262047914767 0.06250000000000 0.10889445945682 162.500 > 109 110 Dy 0.06262047914767 0.31250000000000 0.10889445945682 162.500 > 109 111 Dy 0.06262047914767 0.56250000000000 0.10889445945682 162.500 > 109 112 Dy 0.06262047914767 0.81250000000000 0.10889445945682 162.500 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6792682 0.0000000 0.0000000 0.0000000 10.7296128 0.0000000 0.0000000 0.0000000 9.8708371 -------------------------- Born effective charges -------------------------- 1 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 2 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 3 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 4 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 5 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 6 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 7 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 8 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 9 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 10 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 11 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 12 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 13 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 14 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 15 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 16 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 17 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 18 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 19 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 20 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 21 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 22 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 23 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 24 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 25 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 26 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 27 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 28 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:58:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:58:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.414016940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): 1 Te 0.97528784285026 0.25000000000000 0.28353449758271 127.600 2 Te 0.02471215714974 0.75000000000000 0.71646550241729 127.600 3 Te 0.47528784285026 0.25000000000000 0.21646550241729 127.600 4 Te 0.52471215714974 0.75000000000000 0.78353449758271 127.600 5 Te 0.87018249731913 0.25000000000000 0.52729524766466 127.600 6 Te 0.12981750268087 0.75000000000000 0.47270475233534 127.600 7 Te 0.37018249731913 0.25000000000000 0.97270475233534 127.600 8 Te 0.62981750268087 0.75000000000000 0.02729524766466 127.600 9 Te 0.79271539757755 0.25000000000000 0.83744074287213 127.600 10 Te 0.20728460242245 0.75000000000000 0.16255925712787 127.600 11 Te 0.29271539757755 0.25000000000000 0.66255925712787 127.600 12 Te 0.70728460242245 0.75000000000000 0.33744074287213 127.600 13 Te 0.91162115389705 0.75000000000000 0.07816540904697 127.600 14 Te 0.08837884610295 0.25000000000000 0.92183459095303 127.600 15 Te 0.41162115389705 0.75000000000000 0.42183459095303 127.600 16 Te 0.58837884610295 0.25000000000000 0.57816540904697 127.600 17 Ba 0.75879567466395 0.75000000000000 0.66860808166102 137.327 18 Ba 0.24120432533605 0.25000000000000 0.33139191833898 137.327 19 Ba 0.25879567466395 0.75000000000000 0.83139191833898 137.327 20 Ba 0.74120432533605 0.25000000000000 0.16860808166102 137.327 21 Dy 0.57865734298068 0.25000000000000 0.90346122914343 162.500 22 Dy 0.42134265701932 0.75000000000000 0.09653877085657 162.500 23 Dy 0.07865734298068 0.25000000000000 0.59653877085657 162.500 24 Dy 0.92134265701932 0.75000000000000 0.40346122914343 162.500 25 Dy 0.43737952085233 0.75000000000000 0.60889445945682 162.500 26 Dy 0.56262047914767 0.25000000000000 0.39110554054318 162.500 27 Dy 0.93737952085233 0.75000000000000 0.89110554054318 162.500 28 Dy 0.06262047914767 0.25000000000000 0.10889445945682 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.593265900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.656067759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.016533660000000 Atomic positions (fractional): 1 Te 0.97528784285026 0.06250000000000 0.28353449758271 127.600 > 1 2 Te 0.97528784285026 0.31250000000000 0.28353449758271 127.600 > 1 3 Te 0.97528784285026 0.56250000000000 0.28353449758271 127.600 > 1 4 Te 0.97528784285026 0.81250000000000 0.28353449758271 127.600 > 1 5 Te 0.02471215714974 0.18750000000000 0.71646550241729 127.600 > 5 6 Te 0.02471215714974 0.43750000000000 0.71646550241729 127.600 > 5 7 Te 0.02471215714974 0.68750000000000 0.71646550241729 127.600 > 5 8 Te 0.02471215714974 0.93750000000000 0.71646550241729 127.600 > 5 9 Te 0.47528784285026 0.06250000000000 0.21646550241729 127.600 > 9 10 Te 0.47528784285026 0.31250000000000 0.21646550241729 127.600 > 9 11 Te 0.47528784285026 0.56250000000000 0.21646550241729 127.600 > 9 12 Te 0.47528784285026 0.81250000000000 0.21646550241729 127.600 > 9 13 Te 0.52471215714974 0.18750000000000 0.78353449758271 127.600 > 13 14 Te 0.52471215714974 0.43750000000000 0.78353449758271 127.600 > 13 15 Te 0.52471215714974 0.68750000000000 0.78353449758271 127.600 > 13 16 Te 0.52471215714974 0.93750000000000 0.78353449758271 127.600 > 13 17 Te 0.87018249731913 0.06250000000000 0.52729524766466 127.600 > 17 18 Te 0.87018249731913 0.31250000000000 0.52729524766466 127.600 > 17 19 Te 0.87018249731913 0.56250000000000 0.52729524766466 127.600 > 17 20 Te 0.87018249731913 0.81250000000000 0.52729524766466 127.600 > 17 21 Te 0.12981750268087 0.18750000000000 0.47270475233534 127.600 > 21 22 Te 0.12981750268087 0.43750000000000 0.47270475233534 127.600 > 21 23 Te 0.12981750268087 0.68750000000000 0.47270475233534 127.600 > 21 24 Te 0.12981750268087 0.93750000000000 0.47270475233534 127.600 > 21 25 Te 0.37018249731913 0.06250000000000 0.97270475233534 127.600 > 25 26 Te 0.37018249731913 0.31250000000000 0.97270475233534 127.600 > 25 27 Te 0.37018249731913 0.56250000000000 0.97270475233534 127.600 > 25 28 Te 0.37018249731913 0.81250000000000 0.97270475233534 127.600 > 25 29 Te 0.62981750268087 0.18750000000000 0.02729524766466 127.600 > 29 30 Te 0.62981750268087 0.43750000000000 0.02729524766466 127.600 > 29 31 Te 0.62981750268087 0.68750000000000 0.02729524766466 127.600 > 29 32 Te 0.62981750268087 0.93750000000000 0.02729524766466 127.600 > 29 33 Te 0.79271539757755 0.06250000000000 0.83744074287213 127.600 > 33 34 Te 0.79271539757755 0.31250000000000 0.83744074287213 127.600 > 33 35 Te 0.79271539757755 0.56250000000000 0.83744074287213 127.600 > 33 36 Te 0.79271539757755 0.81250000000000 0.83744074287213 127.600 > 33 37 Te 0.20728460242245 0.18750000000000 0.16255925712787 127.600 > 37 38 Te 0.20728460242245 0.43750000000000 0.16255925712787 127.600 > 37 39 Te 0.20728460242245 0.68750000000000 0.16255925712787 127.600 > 37 40 Te 0.20728460242245 0.93750000000000 0.16255925712787 127.600 > 37 41 Te 0.29271539757755 0.06250000000000 0.66255925712787 127.600 > 41 42 Te 0.29271539757755 0.31250000000000 0.66255925712787 127.600 > 41 43 Te 0.29271539757755 0.56250000000000 0.66255925712787 127.600 > 41 44 Te 0.29271539757755 0.81250000000000 0.66255925712787 127.600 > 41 45 Te 0.70728460242245 0.18750000000000 0.33744074287213 127.600 > 45 46 Te 0.70728460242245 0.43750000000000 0.33744074287213 127.600 > 45 47 Te 0.70728460242245 0.68750000000000 0.33744074287213 127.600 > 45 48 Te 0.70728460242245 0.93750000000000 0.33744074287213 127.600 > 45 49 Te 0.91162115389705 0.18750000000000 0.07816540904697 127.600 > 49 50 Te 0.91162115389705 0.43750000000000 0.07816540904697 127.600 > 49 51 Te 0.91162115389705 0.68750000000000 0.07816540904697 127.600 > 49 52 Te 0.91162115389705 0.93750000000000 0.07816540904697 127.600 > 49 53 Te 0.08837884610295 0.06250000000000 0.92183459095303 127.600 > 53 54 Te 0.08837884610295 0.31250000000000 0.92183459095303 127.600 > 53 55 Te 0.08837884610295 0.56250000000000 0.92183459095303 127.600 > 53 56 Te 0.08837884610295 0.81250000000000 0.92183459095303 127.600 > 53 57 Te 0.41162115389705 0.18750000000000 0.42183459095303 127.600 > 57 58 Te 0.41162115389705 0.43750000000000 0.42183459095303 127.600 > 57 59 Te 0.41162115389705 0.68750000000000 0.42183459095303 127.600 > 57 60 Te 0.41162115389705 0.93750000000000 0.42183459095303 127.600 > 57 61 Te 0.58837884610295 0.06250000000000 0.57816540904697 127.600 > 61 62 Te 0.58837884610295 0.31250000000000 0.57816540904697 127.600 > 61 63 Te 0.58837884610295 0.56250000000000 0.57816540904697 127.600 > 61 64 Te 0.58837884610295 0.81250000000000 0.57816540904697 127.600 > 61 65 Ba 0.75879567466395 0.18750000000000 0.66860808166102 137.327 > 65 66 Ba 0.75879567466395 0.43750000000000 0.66860808166102 137.327 > 65 67 Ba 0.75879567466395 0.68750000000000 0.66860808166102 137.327 > 65 68 Ba 0.75879567466395 0.93750000000000 0.66860808166102 137.327 > 65 69 Ba 0.24120432533605 0.06250000000000 0.33139191833898 137.327 > 69 70 Ba 0.24120432533605 0.31250000000000 0.33139191833898 137.327 > 69 71 Ba 0.24120432533605 0.56250000000000 0.33139191833898 137.327 > 69 72 Ba 0.24120432533605 0.81250000000000 0.33139191833898 137.327 > 69 73 Ba 0.25879567466395 0.18750000000000 0.83139191833898 137.327 > 73 74 Ba 0.25879567466395 0.43750000000000 0.83139191833898 137.327 > 73 75 Ba 0.25879567466395 0.68750000000000 0.83139191833898 137.327 > 73 76 Ba 0.25879567466395 0.93750000000000 0.83139191833898 137.327 > 73 77 Ba 0.74120432533605 0.06250000000000 0.16860808166102 137.327 > 77 78 Ba 0.74120432533605 0.31250000000000 0.16860808166102 137.327 > 77 79 Ba 0.74120432533605 0.56250000000000 0.16860808166102 137.327 > 77 80 Ba 0.74120432533605 0.81250000000000 0.16860808166102 137.327 > 77 81 Dy 0.57865734298068 0.06250000000000 0.90346122914343 162.500 > 81 82 Dy 0.57865734298068 0.31250000000000 0.90346122914343 162.500 > 81 83 Dy 0.57865734298068 0.56250000000000 0.90346122914343 162.500 > 81 84 Dy 0.57865734298068 0.81250000000000 0.90346122914343 162.500 > 81 85 Dy 0.42134265701932 0.18750000000000 0.09653877085657 162.500 > 85 86 Dy 0.42134265701932 0.43750000000000 0.09653877085657 162.500 > 85 87 Dy 0.42134265701932 0.68750000000000 0.09653877085657 162.500 > 85 88 Dy 0.42134265701932 0.93750000000000 0.09653877085657 162.500 > 85 89 Dy 0.07865734298068 0.06250000000000 0.59653877085657 162.500 > 89 90 Dy 0.07865734298068 0.31250000000000 0.59653877085657 162.500 > 89 91 Dy 0.07865734298068 0.56250000000000 0.59653877085657 162.500 > 89 92 Dy 0.07865734298068 0.81250000000000 0.59653877085657 162.500 > 89 93 Dy 0.92134265701932 0.18750000000000 0.40346122914343 162.500 > 93 94 Dy 0.92134265701932 0.43750000000000 0.40346122914343 162.500 > 93 95 Dy 0.92134265701932 0.68750000000000 0.40346122914343 162.500 > 93 96 Dy 0.92134265701932 0.93750000000000 0.40346122914343 162.500 > 93 97 Dy 0.43737952085233 0.18750000000000 0.60889445945682 162.500 > 97 98 Dy 0.43737952085233 0.43750000000000 0.60889445945682 162.500 > 97 99 Dy 0.43737952085233 0.68750000000000 0.60889445945682 162.500 > 97 100 Dy 0.43737952085233 0.93750000000000 0.60889445945682 162.500 > 97 101 Dy 0.56262047914767 0.06250000000000 0.39110554054318 162.500 > 101 102 Dy 0.56262047914767 0.31250000000000 0.39110554054318 162.500 > 101 103 Dy 0.56262047914767 0.56250000000000 0.39110554054318 162.500 > 101 104 Dy 0.56262047914767 0.81250000000000 0.39110554054318 162.500 > 101 105 Dy 0.93737952085233 0.18750000000000 0.89110554054318 162.500 > 105 106 Dy 0.93737952085233 0.43750000000000 0.89110554054318 162.500 > 105 107 Dy 0.93737952085233 0.68750000000000 0.89110554054318 162.500 > 105 108 Dy 0.93737952085233 0.93750000000000 0.89110554054318 162.500 > 105 109 Dy 0.06262047914767 0.06250000000000 0.10889445945682 162.500 > 109 110 Dy 0.06262047914767 0.31250000000000 0.10889445945682 162.500 > 109 111 Dy 0.06262047914767 0.56250000000000 0.10889445945682 162.500 > 109 112 Dy 0.06262047914767 0.81250000000000 0.10889445945682 162.500 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6792682 0.0000000 0.0000000 0.0000000 10.7296128 0.0000000 0.0000000 0.0000000 9.8708371 -------------------------- Born effective charges -------------------------- 1 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 2 Te -1.9678987 0.0000000 0.5602341 0.0000000 -2.8620145 0.0000000 0.7795872 0.0000000 -3.7589539 3 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 4 Te -1.9678987 0.0000000 -0.5602341 0.0000000 -2.8620145 0.0000000 -0.7795872 0.0000000 -3.7589539 5 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 6 Te -2.4081421 0.0000000 0.1466338 0.0000000 -3.3854968 0.0000000 0.1551234 0.0000000 -2.9623232 7 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 8 Te -2.4081421 0.0000000 -0.1466338 0.0000000 -3.3854968 0.0000000 -0.1551234 0.0000000 -2.9623232 9 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 10 Te -3.6215676 0.0000000 -0.2351613 0.0000000 -3.4425993 0.0000000 -0.1964614 0.0000000 -2.3006752 11 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 12 Te -3.6215676 0.0000000 0.2351613 0.0000000 -3.4425993 0.0000000 0.1964614 0.0000000 -2.3006752 13 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 14 Te -2.7685280 0.0000000 -0.0844563 0.0000000 -3.1525526 0.0000000 -0.2484100 0.0000000 -2.6732960 15 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 16 Te -2.7685280 0.0000000 0.0844563 0.0000000 -3.1525526 0.0000000 0.2484100 0.0000000 -2.6732960 17 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 18 Ba 3.1321829 0.0000000 0.0405899 0.0000000 2.6031377 0.0000000 -0.2066928 0.0000000 2.9970582 19 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 20 Ba 3.1321829 0.0000000 -0.0405899 0.0000000 2.6031377 0.0000000 0.2066928 0.0000000 2.9970582 21 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 22 Dy 3.8803690 0.0000000 -0.4335887 0.0000000 5.2683492 0.0000000 -0.2600470 0.0000000 3.9233423 23 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 24 Dy 3.8803690 0.0000000 0.4335887 0.0000000 5.2683492 0.0000000 0.2600470 0.0000000 3.9233423 25 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 26 Dy 3.7535846 0.0000000 -0.2859310 0.0000000 4.9711762 0.0000000 -0.1726395 0.0000000 4.7748478 27 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 28 Dy 3.7535846 0.0000000 0.2859310 0.0000000 4.9711762 0.0000000 0.1726395 0.0000000 4.7748478 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 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 0.768 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 15.276 0.000 0.000) 15.276 0.338 ( 17.768 0.000 0.000) 17.768 0.552 ( 28.667 0.000 0.000) 28.667 0.765 ( -7.816 0.000 0.000) 7.816 0.821 ( 3.380 0.000 0.000) 3.380 0.853 ( -7.477 0.000 0.000) 7.477 0.940 ( -2.760 0.000 0.000) 2.760 1.039 ( 4.064 0.000 0.000) 4.064 1.057 ( -0.837 0.000 0.000) 0.837 1.092 ( -1.833 0.000 0.000) 1.833 1.114 ( -3.257 0.000 0.000) 3.257 1.148 ( -2.029 0.000 0.000) 2.029 1.253 ( -4.577 0.000 0.000) 4.577 1.285 ( 1.858 0.000 0.000) 1.858 1.291 ( 1.028 0.000 0.000) 1.028 1.371 ( -3.723 0.000 0.000) 3.723 1.393 ( 3.418 0.000 0.000) 3.418 1.427 ( 2.552 0.000 0.000) 2.552 1.471 ( -2.449 0.000 0.000) 2.449 1.641 ( -9.565 0.000 0.000) 9.565 1.742 ( 3.650 0.000 0.000) 3.650 1.879 ( -1.191 0.000 0.000) 1.191 1.913 ( 3.461 0.000 0.000) 3.461 1.918 ( -1.268 0.000 0.000) 1.268 1.958 ( 3.149 0.000 0.000) 3.149 2.015 ( 0.984 0.000 0.000) 0.984 2.018 ( -1.222 0.000 0.000) 1.222 2.037 ( -6.180 0.000 0.000) 6.180 2.074 ( -3.730 0.000 0.000) 3.730 2.103 ( 3.119 0.000 0.000) 3.119 2.110 ( -3.511 0.000 0.000) 3.511 2.245 ( -4.714 0.000 0.000) 4.714 2.368 ( -6.292 0.000 0.000) 6.292 2.419 ( 4.933 0.000 0.000) 4.933 2.425 ( -8.451 0.000 0.000) 8.451 2.518 ( -0.702 0.000 0.000) 0.702 2.677 ( 2.340 0.000 0.000) 2.340 2.683 ( 1.213 0.000 0.000) 1.213 2.756 ( 1.224 0.000 0.000) 1.224 2.794 ( 2.520 0.000 0.000) 2.520 2.795 ( 0.482 0.000 0.000) 0.482 2.817 ( 0.803 0.000 0.000) 0.803 2.830 ( 4.241 0.000 0.000) 4.241 2.841 ( 2.113 0.000 0.000) 2.113 2.891 ( 0.860 0.000 0.000) 0.860 2.898 ( 0.022 0.000 0.000) 0.022 2.933 ( 0.099 0.000 0.000) 0.099 2.974 ( 0.816 0.000 0.000) 0.816 2.993 ( -2.784 0.000 0.000) 2.784 3.046 ( 0.086 0.000 0.000) 0.086 3.057 ( 0.418 0.000 0.000) 0.418 3.061 ( -1.158 0.000 0.000) 1.158 3.140 ( -0.104 0.000 0.000) 0.104 3.184 ( -1.996 0.000 0.000) 1.996 3.234 ( -0.309 0.000 0.000) 0.309 3.239 ( -0.881 0.000 0.000) 0.881 3.258 ( -0.432 0.000 0.000) 0.432 3.262 ( 1.522 0.000 0.000) 1.522 3.293 ( 1.528 0.000 0.000) 1.528 3.306 ( -0.673 0.000 0.000) 0.673 3.329 ( -0.375 0.000 0.000) 0.375 3.335 ( -0.803 0.000 0.000) 0.803 3.364 ( 3.386 0.000 0.000) 3.386 3.414 ( 4.105 0.000 0.000) 4.105 3.474 ( 7.621 0.000 0.000) 7.621 3.519 ( -1.065 0.000 0.000) 1.065 3.570 ( 3.646 0.000 0.000) 3.646 3.588 ( 0.470 0.000 0.000) 0.470 3.674 ( 0.891 0.000 0.000) 0.891 3.709 ( 1.186 0.000 0.000) 1.186 3.828 ( 4.382 0.000 0.000) 4.382 3.859 ( -5.423 0.000 0.000) 5.423 4.037 ( -0.463 0.000 0.000) 0.463 4.051 ( -7.288 0.000 0.000) 7.288 4.063 ( -0.166 0.000 0.000) 0.166 4.187 ( -3.578 0.000 0.000) 3.578 4.243 ( -0.730 0.000 0.000) 0.730 4.257 ( -0.876 0.000 0.000) 0.876 4.359 ( 2.465 0.000 0.000) 2.465 4.494 ( -3.882 0.000 0.000) 3.882 4.634 ( 2.276 0.000 0.000) 2.276 4.636 ( 3.146 0.000 0.000) 3.146 4.764 ( -0.839 0.000 0.000) 0.839 4.767 ( -1.441 0.000 0.000) 1.441 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -13.464 0.000 0.000) 13.464 0.554 ( 13.464 0.000 0.000) 13.464 0.641 ( -14.692 0.000 0.000) 14.692 0.641 ( 14.692 0.000 0.000) 14.692 0.879 ( -4.958 0.000 0.000) 4.958 0.879 ( 4.958 0.000 0.000) 4.958 1.023 ( -9.735 0.000 0.000) 9.735 1.023 ( 9.735 0.000 0.000) 9.735 1.094 ( -0.828 0.000 0.000) 0.828 1.094 ( 0.828 0.000 0.000) 0.828 1.121 ( -16.098 0.000 0.000) 16.098 1.121 ( 16.098 0.000 0.000) 16.098 1.152 ( -5.133 0.000 0.000) 5.133 1.152 ( 5.133 0.000 0.000) 5.133 1.303 ( -0.021 0.000 0.000) 0.021 1.303 ( 0.021 0.000 0.000) 0.021 1.444 ( -1.878 0.000 0.000) 1.878 1.444 ( 1.878 0.000 0.000) 1.878 1.487 ( -4.221 0.000 0.000) 4.221 1.487 ( 4.221 0.000 0.000) 4.221 1.880 ( -3.834 0.000 0.000) 3.834 1.880 ( 3.834 0.000 0.000) 3.834 1.899 ( -6.628 0.000 0.000) 6.628 1.899 ( 6.628 0.000 0.000) 6.628 1.992 ( -4.782 0.000 0.000) 4.782 1.992 ( 4.782 0.000 0.000) 4.782 2.016 ( -0.566 0.000 0.000) 0.566 2.016 ( 0.566 0.000 0.000) 0.566 2.032 ( -4.523 0.000 0.000) 4.523 2.032 ( 4.523 0.000 0.000) 4.523 2.179 ( -4.413 0.000 0.000) 4.413 2.179 ( 4.413 0.000 0.000) 4.413 2.299 ( -2.784 0.000 0.000) 2.784 2.299 ( 2.784 0.000 0.000) 2.784 2.495 ( -2.355 0.000 0.000) 2.355 2.495 ( 2.355 0.000 0.000) 2.355 2.709 ( -0.935 0.000 0.000) 0.935 2.709 ( 0.935 0.000 0.000) 0.935 2.745 ( -1.644 0.000 0.000) 1.644 2.745 ( 1.644 0.000 0.000) 1.644 2.825 ( -0.356 0.000 0.000) 0.356 2.825 ( 0.356 0.000 0.000) 0.356 2.885 ( -1.945 0.000 0.000) 1.945 2.885 ( 1.945 0.000 0.000) 1.945 2.945 ( -1.708 0.000 0.000) 1.708 2.945 ( 1.708 0.000 0.000) 1.708 2.947 ( -1.974 0.000 0.000) 1.974 2.947 ( 1.974 0.000 0.000) 1.974 2.977 ( -6.065 0.000 0.000) 6.065 2.977 ( 6.065 0.000 0.000) 6.065 3.053 ( -0.606 0.000 0.000) 0.606 3.053 ( 0.606 0.000 0.000) 0.606 3.150 ( -1.355 0.000 0.000) 1.355 3.150 ( 1.355 0.000 0.000) 1.355 3.231 ( -0.079 0.000 0.000) 0.079 3.231 ( 0.079 0.000 0.000) 0.079 3.288 ( -1.218 0.000 0.000) 1.218 3.288 ( 1.218 0.000 0.000) 1.218 3.292 ( -2.938 0.000 0.000) 2.938 3.292 ( 2.938 0.000 0.000) 2.938 3.317 ( -0.982 0.000 0.000) 0.982 3.317 ( 0.982 0.000 0.000) 0.982 3.439 ( -2.787 0.000 0.000) 2.787 3.439 ( 2.787 0.000 0.000) 2.787 3.515 ( -1.447 0.000 0.000) 1.447 3.515 ( 1.447 0.000 0.000) 1.447 3.621 ( -0.424 0.000 0.000) 0.424 3.621 ( 0.424 0.000 0.000) 0.424 3.702 ( -3.403 0.000 0.000) 3.403 3.702 ( 3.403 0.000 0.000) 3.403 3.870 ( -7.446 0.000 0.000) 7.446 3.870 ( 7.446 0.000 0.000) 7.446 3.953 ( -5.216 0.000 0.000) 5.216 3.953 ( 5.216 0.000 0.000) 5.216 4.114 ( -3.916 0.000 0.000) 3.916 4.114 ( 3.916 0.000 0.000) 3.916 4.243 ( -0.542 0.000 0.000) 0.542 4.243 ( 0.542 0.000 0.000) 0.542 4.419 ( -3.896 0.000 0.000) 3.896 4.419 ( 3.896 0.000 0.000) 3.896 4.669 ( -0.512 0.000 0.000) 0.512 4.669 ( 0.512 0.000 0.000) 0.512 4.748 ( -0.196 0.000 0.000) 0.196 4.748 ( 0.196 0.000 0.000) 0.196 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 18.100 0.000) 18.100 0.413 ( 0.000 19.723 0.000) 19.723 0.699 ( 0.000 32.191 0.000) 32.191 0.828 ( 0.000 5.435 0.000) 5.435 0.921 ( 0.000 5.500 0.000) 5.500 0.972 ( 0.000 4.362 0.000) 4.362 1.007 ( 0.000 3.196 0.000) 3.196 1.083 ( 0.000 5.318 0.000) 5.318 1.147 ( 0.000 2.333 0.000) 2.333 1.166 ( 0.000 6.694 0.000) 6.694 1.194 ( 0.000 2.419 0.000) 2.419 1.217 ( 0.000 -1.510 0.000) 1.510 1.219 ( 0.000 5.468 0.000) 5.468 1.342 ( 0.000 3.426 0.000) 3.426 1.369 ( 0.000 -0.215 0.000) 0.215 1.373 ( 0.000 11.953 0.000) 11.953 1.378 ( 0.000 2.888 0.000) 2.888 1.461 ( 0.000 4.578 0.000) 4.578 1.617 ( 0.000 -7.787 0.000) 7.787 1.668 ( 0.000 10.950 0.000) 10.950 1.673 ( 0.000 2.863 0.000) 2.863 1.867 ( 0.000 -0.328 0.000) 0.328 1.918 ( 0.000 -2.224 0.000) 2.224 1.918 ( 0.000 -0.329 0.000) 0.329 1.977 ( 0.000 -2.897 0.000) 2.897 2.044 ( 0.000 4.236 0.000) 4.236 2.055 ( 0.000 -1.987 0.000) 1.987 2.101 ( 0.000 0.016 0.000) 0.016 2.149 ( 0.000 0.581 0.000) 0.581 2.165 ( 0.000 13.366 0.000) 13.366 2.192 ( 0.000 7.174 0.000) 7.174 2.317 ( 0.000 0.370 0.000) 0.370 2.343 ( 0.000 1.804 0.000) 1.804 2.419 ( 0.000 -0.155 0.000) 0.155 2.484 ( 0.000 -3.037 0.000) 3.037 2.490 ( 0.000 1.656 0.000) 1.656 2.598 ( 0.000 -2.280 0.000) 2.280 2.619 ( 0.000 -2.383 0.000) 2.383 2.654 ( 0.000 -3.832 0.000) 3.832 2.659 ( 0.000 -1.861 0.000) 1.861 2.747 ( 0.000 -4.328 0.000) 4.328 2.804 ( 0.000 -0.570 0.000) 0.570 2.832 ( 0.000 -1.516 0.000) 1.516 2.853 ( 0.000 -3.618 0.000) 3.618 2.910 ( 0.000 4.289 0.000) 4.289 2.931 ( 0.000 -0.919 0.000) 0.919 2.971 ( 0.000 4.718 0.000) 4.718 2.971 ( 0.000 6.066 0.000) 6.066 3.074 ( 0.000 3.482 0.000) 3.482 3.083 ( 0.000 2.877 0.000) 2.877 3.093 ( 0.000 1.992 0.000) 1.992 3.110 ( 0.000 4.240 0.000) 4.240 3.163 ( 0.000 -1.598 0.000) 1.598 3.238 ( 0.000 0.390 0.000) 0.390 3.267 ( 0.000 8.105 0.000) 8.105 3.307 ( 0.000 1.423 0.000) 1.423 3.338 ( 0.000 5.444 0.000) 5.444 3.346 ( 0.000 2.639 0.000) 2.639 3.350 ( 0.000 2.341 0.000) 2.341 3.352 ( 0.000 1.978 0.000) 1.978 3.371 ( 0.000 7.725 0.000) 7.725 3.373 ( 0.000 9.559 0.000) 9.559 3.471 ( 0.000 6.925 0.000) 6.925 3.474 ( 0.000 9.273 0.000) 9.273 3.531 ( 0.000 -0.258 0.000) 0.258 3.538 ( 0.000 1.104 0.000) 1.104 3.577 ( 0.000 -0.798 0.000) 0.798 3.648 ( 0.000 -0.984 0.000) 0.984 3.719 ( 0.000 1.022 0.000) 1.022 3.732 ( 0.000 -0.886 0.000) 0.886 3.771 ( 0.000 -1.646 0.000) 1.646 3.931 ( 0.000 0.756 0.000) 0.756 3.999 ( 0.000 -1.640 0.000) 1.640 4.069 ( 0.000 0.071 0.000) 0.071 4.103 ( 0.000 -2.443 0.000) 2.443 4.203 ( 0.000 -4.701 0.000) 4.701 4.226 ( 0.000 -3.705 0.000) 3.705 4.252 ( 0.000 -1.309 0.000) 1.309 4.262 ( 0.000 -6.720 0.000) 6.720 4.525 ( 0.000 -6.753 0.000) 6.753 4.538 ( 0.000 -4.841 0.000) 4.841 4.539 ( 0.000 -6.340 0.000) 6.340 4.674 ( 0.000 -0.753 0.000) 0.753 4.699 ( 0.000 -6.506 0.000) 6.506 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 11.186 11.713 0.000) 16.196 0.495 ( 7.958 15.704 0.000) 17.605 0.832 ( -1.149 9.997 0.000) 10.063 0.849 ( 1.105 7.206 0.000) 7.291 0.893 ( 11.263 18.185 0.000) 21.391 0.937 ( -5.932 6.302 0.000) 8.655 0.984 ( -2.602 4.278 0.000) 5.007 1.057 ( -3.886 -0.714 0.000) 3.951 1.083 ( -0.885 5.024 0.000) 5.101 1.167 ( 1.368 5.494 0.000) 5.661 1.182 ( -2.028 3.334 0.000) 3.902 1.200 ( 0.511 3.888 0.000) 3.922 1.276 ( 0.141 1.829 0.000) 1.835 1.319 ( -1.119 5.699 0.000) 5.808 1.371 ( 0.156 9.668 0.000) 9.669 1.395 ( 1.949 0.485 0.000) 2.008 1.413 ( 3.100 2.537 0.000) 4.006 1.497 ( 3.440 6.249 0.000) 7.133 1.577 ( -5.896 -0.399 0.000) 5.909 1.637 ( -2.850 7.815 0.000) 8.318 1.713 ( 4.113 -1.468 0.000) 4.367 1.845 ( -3.070 0.888 0.000) 3.196 1.891 ( -3.355 -5.000 0.000) 6.021 1.909 ( 1.501 0.182 0.000) 1.512 1.946 ( -3.307 -3.639 0.000) 4.917 2.015 ( -3.785 -0.529 0.000) 3.821 2.038 ( -1.190 4.899 0.000) 5.041 2.058 ( -3.029 1.694 0.000) 3.470 2.109 ( -1.782 7.497 0.000) 7.706 2.110 ( -2.410 1.350 0.000) 2.763 2.231 ( 3.273 6.780 0.000) 7.528 2.278 ( -1.571 1.777 0.000) 2.372 2.409 ( 0.708 3.996 0.000) 4.058 2.422 ( -2.548 0.442 0.000) 2.586 2.451 ( -1.818 5.092 0.000) 5.407 2.489 ( 0.875 -1.403 0.000) 1.653 2.589 ( 1.060 -6.685 0.000) 6.769 2.597 ( -0.337 -1.832 0.000) 1.862 2.669 ( 0.095 -4.638 0.000) 4.639 2.708 ( 3.154 -4.354 0.000) 5.376 2.774 ( -3.507 -2.728 0.000) 4.443 2.785 ( 2.210 -4.155 0.000) 4.706 2.806 ( 1.205 -1.948 0.000) 2.290 2.884 ( 1.212 -3.110 0.000) 3.337 2.915 ( 2.127 1.942 0.000) 2.880 2.949 ( 3.268 3.981 0.000) 5.150 2.977 ( 0.741 5.181 0.000) 5.233 2.997 ( -0.007 4.451 0.000) 4.451 3.041 ( -2.463 3.067 0.000) 3.934 3.081 ( -0.220 2.852 0.000) 2.860 3.101 ( -0.303 2.736 0.000) 2.753 3.113 ( -1.579 3.628 0.000) 3.957 3.195 ( 3.569 -1.614 0.000) 3.917 3.253 ( 0.597 4.870 0.000) 4.907 3.288 ( 1.677 4.455 0.000) 4.760 3.311 ( -1.003 4.177 0.000) 4.296 3.327 ( -0.092 2.163 0.000) 2.165 3.341 ( -1.103 8.263 0.000) 8.336 3.348 ( 0.172 3.663 0.000) 3.667 3.366 ( 3.776 1.551 0.000) 4.082 3.375 ( 0.121 5.095 0.000) 5.097 3.426 ( 3.560 6.682 0.000) 7.571 3.452 ( -0.421 8.423 0.000) 8.433 3.507 ( -2.383 0.939 0.000) 2.561 3.542 ( 4.163 5.901 0.000) 7.222 3.580 ( -0.566 3.157 0.000) 3.207 3.582 ( 0.948 -0.520 0.000) 1.081 3.590 ( -4.189 6.599 0.000) 7.816 3.667 ( 1.364 -0.614 0.000) 1.496 3.733 ( 2.520 1.021 0.000) 2.719 3.815 ( 4.146 -1.267 0.000) 4.335 3.850 ( -6.751 0.687 0.000) 6.786 4.022 ( 0.688 -1.910 0.000) 2.031 4.032 ( -7.139 -2.158 0.000) 7.458 4.050 ( -2.210 -0.945 0.000) 2.404 4.180 ( -4.257 -1.669 0.000) 4.572 4.196 ( 0.878 -3.742 0.000) 3.844 4.239 ( -0.796 -1.155 0.000) 1.403 4.305 ( 3.465 -4.852 0.000) 5.962 4.469 ( -4.564 -3.762 0.000) 5.914 4.552 ( 1.323 -7.179 0.000) 7.300 4.567 ( 1.834 -5.938 0.000) 6.215 4.664 ( -0.490 -5.601 0.000) 5.622 4.691 ( -0.819 -6.467 0.000) 6.518 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -7.162 9.647 0.000) 12.015 0.660 ( 7.162 9.647 0.000) 12.015 0.744 ( -10.560 7.151 0.000) 12.754 0.744 ( 10.560 7.151 0.000) 12.754 0.924 ( -4.421 3.910 0.000) 5.902 0.924 ( 4.421 3.910 0.000) 5.902 1.044 ( -1.372 2.381 0.000) 2.748 1.044 ( 1.372 2.381 0.000) 2.748 1.139 ( -5.283 8.029 0.000) 9.611 1.139 ( 5.283 8.029 0.000) 9.611 1.223 ( -4.154 4.335 0.000) 6.004 1.223 ( 4.154 4.335 0.000) 6.004 1.253 ( -7.650 7.793 0.000) 10.920 1.253 ( 7.650 7.793 0.000) 10.920 1.387 ( -1.983 7.810 0.000) 8.058 1.387 ( 1.983 7.810 0.000) 8.058 1.464 ( -2.673 1.936 0.000) 3.300 1.464 ( 2.673 1.936 0.000) 3.300 1.570 ( -4.124 7.889 0.000) 8.902 1.570 ( 4.124 7.889 0.000) 8.902 1.805 ( -5.205 -8.146 0.000) 9.667 1.805 ( 5.205 -8.146 0.000) 9.667 1.861 ( -4.650 -1.568 0.000) 4.907 1.861 ( 4.650 -1.568 0.000) 4.907 1.952 ( -2.752 0.852 0.000) 2.881 1.952 ( 2.752 0.852 0.000) 2.881 2.025 ( -0.385 3.177 0.000) 3.200 2.025 ( 0.385 3.177 0.000) 3.200 2.092 ( -0.269 3.513 0.000) 3.523 2.092 ( 0.269 3.513 0.000) 3.523 2.299 ( -2.394 2.115 0.000) 3.194 2.299 ( 2.394 2.115 0.000) 3.194 2.336 ( -2.627 8.725 0.000) 9.111 2.336 ( 2.627 8.725 0.000) 9.111 2.494 ( -1.089 1.007 0.000) 1.483 2.494 ( 1.089 1.007 0.000) 1.483 2.601 ( -0.311 -6.157 0.000) 6.165 2.601 ( 0.311 -6.157 0.000) 6.165 2.690 ( -2.745 -3.624 0.000) 4.546 2.690 ( 2.745 -3.624 0.000) 4.546 2.778 ( -1.657 -4.013 0.000) 4.342 2.778 ( 1.657 -4.013 0.000) 4.342 2.868 ( -2.935 -4.133 0.000) 5.069 2.868 ( 2.935 -4.133 0.000) 5.069 2.970 ( -2.624 2.677 0.000) 3.749 2.970 ( 2.624 2.677 0.000) 3.749 2.991 ( -0.494 4.808 0.000) 4.834 2.991 ( 0.494 4.808 0.000) 4.834 3.046 ( -4.154 3.957 0.000) 5.737 3.046 ( 4.154 3.957 0.000) 5.737 3.088 ( -0.606 2.808 0.000) 2.873 3.088 ( 0.606 2.808 0.000) 2.873 3.247 ( -1.481 0.374 0.000) 1.527 3.247 ( 1.481 0.374 0.000) 1.527 3.305 ( -0.094 4.935 0.000) 4.936 3.305 ( 0.094 4.935 0.000) 4.936 3.324 ( -0.564 6.438 0.000) 6.463 3.324 ( 0.564 6.438 0.000) 6.463 3.360 ( -1.268 6.364 0.000) 6.489 3.360 ( 1.268 6.364 0.000) 6.489 3.444 ( -3.460 1.095 0.000) 3.629 3.444 ( 3.460 1.095 0.000) 3.629 3.454 ( -0.694 10.628 0.000) 10.651 3.454 ( 0.694 10.628 0.000) 10.651 3.540 ( -1.678 2.727 0.000) 3.202 3.540 ( 1.678 2.727 0.000) 3.202 3.624 ( -0.694 0.356 0.000) 0.780 3.624 ( 0.694 0.356 0.000) 0.780 3.725 ( -5.826 1.172 0.000) 5.943 3.725 ( 5.826 1.172 0.000) 5.943 3.852 ( -8.360 -0.421 0.000) 8.371 3.852 ( 8.360 -0.421 0.000) 8.371 3.935 ( -5.254 -2.211 0.000) 5.700 3.935 ( 5.254 -2.211 0.000) 5.700 4.097 ( -4.308 -1.519 0.000) 4.568 4.097 ( 4.308 -1.519 0.000) 4.568 4.221 ( -1.246 -1.631 0.000) 2.052 4.221 ( 1.246 -1.631 0.000) 2.052 4.380 ( -4.673 -3.517 0.000) 5.849 4.380 ( 4.673 -3.517 0.000) 5.849 4.577 ( -0.888 -7.916 0.000) 7.965 4.577 ( 0.888 -7.916 0.000) 7.965 4.671 ( -1.152 -6.386 0.000) 6.489 4.671 ( 1.152 -6.386 0.000) 6.489 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 16.117 0.000) 16.117 0.804 ( 0.000 17.989 0.000) 17.989 0.961 ( 0.000 6.631 0.000) 6.631 1.048 ( 0.000 5.666 0.000) 5.666 1.068 ( 0.000 5.052 0.000) 5.052 1.097 ( 0.000 4.862 0.000) 4.862 1.200 ( 0.000 5.222 0.000) 5.222 1.212 ( 0.000 3.667 0.000) 3.667 1.216 ( 0.000 1.817 0.000) 1.817 1.222 ( 0.000 11.012 0.000) 11.012 1.283 ( 0.000 1.167 0.000) 1.167 1.290 ( 0.000 8.321 0.000) 8.321 1.341 ( 0.000 17.352 0.000) 17.352 1.420 ( 0.000 3.527 0.000) 3.527 1.442 ( 0.000 6.404 0.000) 6.404 1.471 ( 0.000 -3.743 0.000) 3.743 1.475 ( 0.000 7.018 0.000) 7.018 1.549 ( 0.000 4.188 0.000) 4.188 1.700 ( 0.000 -0.202 0.000) 0.202 1.714 ( 0.000 11.377 0.000) 11.377 1.827 ( 0.000 -0.293 0.000) 0.293 1.863 ( 0.000 -0.655 0.000) 0.655 1.900 ( 0.000 0.464 0.000) 0.464 1.965 ( 0.000 12.281 0.000) 12.281 1.979 ( 0.000 3.486 0.000) 3.486 2.003 ( 0.000 -2.356 0.000) 2.356 2.050 ( 0.000 -3.903 0.000) 3.903 2.172 ( 0.000 6.728 0.000) 6.728 2.245 ( 0.000 6.807 0.000) 6.807 2.314 ( 0.000 -2.007 0.000) 2.007 2.359 ( 0.000 -0.439 0.000) 0.439 2.372 ( 0.000 5.098 0.000) 5.098 2.379 ( 0.000 -6.248 0.000) 6.248 2.401 ( 0.000 5.960 0.000) 5.960 2.431 ( 0.000 -3.974 0.000) 3.974 2.464 ( 0.000 11.345 0.000) 11.345 2.565 ( 0.000 -6.179 0.000) 6.179 2.578 ( 0.000 -2.246 0.000) 2.246 2.643 ( 0.000 3.831 0.000) 3.831 2.690 ( 0.000 7.544 0.000) 7.544 2.715 ( 0.000 0.932 0.000) 0.932 2.744 ( 0.000 -3.860 0.000) 3.860 2.775 ( 0.000 -3.308 0.000) 3.308 2.790 ( 0.000 -2.410 0.000) 2.410 2.950 ( 0.000 1.396 0.000) 1.396 2.999 ( 0.000 3.544 0.000) 3.544 3.041 ( 0.000 1.615 0.000) 1.615 3.079 ( 0.000 3.334 0.000) 3.334 3.109 ( 0.000 -0.399 0.000) 0.399 3.131 ( 0.000 1.619 0.000) 1.619 3.141 ( 0.000 3.023 0.000) 3.023 3.172 ( 0.000 2.329 0.000) 2.329 3.195 ( 0.000 3.834 0.000) 3.834 3.267 ( 0.000 2.223 0.000) 2.223 3.304 ( 0.000 0.788 0.000) 0.788 3.362 ( 0.000 1.704 0.000) 1.704 3.374 ( 0.000 1.247 0.000) 1.247 3.399 ( 0.000 1.678 0.000) 1.678 3.436 ( 0.000 3.643 0.000) 3.643 3.519 ( 0.000 0.469 0.000) 0.469 3.519 ( 0.000 9.789 0.000) 9.789 3.549 ( 0.000 2.149 0.000) 2.149 3.563 ( 0.000 -0.537 0.000) 0.537 3.571 ( 0.000 6.688 0.000) 6.688 3.575 ( 0.000 1.036 0.000) 1.036 3.582 ( 0.000 5.583 0.000) 5.583 3.608 ( 0.000 1.765 0.000) 1.765 3.618 ( 0.000 -1.705 0.000) 1.705 3.693 ( 0.000 -1.862 0.000) 1.862 3.746 ( 0.000 3.264 0.000) 3.264 3.749 ( 0.000 0.818 0.000) 0.818 3.936 ( 0.000 -4.244 0.000) 4.244 3.977 ( 0.000 0.841 0.000) 0.841 4.046 ( 0.000 -3.063 0.000) 3.063 4.071 ( 0.000 -6.350 0.000) 6.350 4.110 ( 0.000 -1.283 0.000) 1.283 4.131 ( 0.000 -5.028 0.000) 5.028 4.146 ( 0.000 3.202 0.000) 3.202 4.235 ( 0.000 0.071 0.000) 0.071 4.372 ( 0.000 -6.752 0.000) 6.752 4.380 ( 0.000 -8.194 0.000) 8.194 4.408 ( 0.000 -7.447 0.000) 7.447 4.538 ( 0.000 -8.299 0.000) 8.299 4.640 ( 0.000 -2.607 0.000) 2.607 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 3.185 13.302 0.000) 13.678 0.836 ( 3.287 16.429 0.000) 16.754 0.965 ( 0.100 6.486 0.000) 6.487 1.033 ( -1.610 9.573 0.000) 9.707 1.045 ( -8.124 2.765 0.000) 8.581 1.087 ( 0.220 5.640 0.000) 5.645 1.112 ( -0.884 6.732 0.000) 6.790 1.206 ( 0.344 5.064 0.000) 5.076 1.234 ( 0.564 5.329 0.000) 5.359 1.239 ( -0.052 3.533 0.000) 3.533 1.272 ( -1.116 7.584 0.000) 7.665 1.325 ( 0.669 1.631 0.000) 1.763 1.399 ( 5.430 16.097 0.000) 16.988 1.406 ( 1.660 0.829 0.000) 1.856 1.460 ( 0.905 4.507 0.000) 4.597 1.488 ( 1.127 5.719 0.000) 5.829 1.516 ( 3.515 1.072 0.000) 3.675 1.538 ( -0.804 5.917 0.000) 5.972 1.663 ( -3.023 -2.162 0.000) 3.716 1.696 ( -2.586 1.292 0.000) 2.891 1.801 ( -1.805 5.509 0.000) 5.798 1.829 ( -2.080 3.339 0.000) 3.934 1.893 ( -2.305 0.984 0.000) 2.506 1.898 ( -5.096 -0.696 0.000) 5.143 1.990 ( 2.296 10.477 0.000) 10.725 2.014 ( 0.968 1.370 0.000) 1.677 2.086 ( 1.621 2.282 0.000) 2.799 2.181 ( -0.456 8.127 0.000) 8.140 2.230 ( -0.845 8.754 0.000) 8.795 2.287 ( -5.081 8.341 0.000) 9.767 2.292 ( -0.916 0.806 0.000) 1.220 2.362 ( -0.697 2.816 0.000) 2.901 2.380 ( 1.367 -5.811 0.000) 5.969 2.440 ( 0.951 -6.395 0.000) 6.465 2.442 ( 3.537 -0.469 0.000) 3.568 2.539 ( 3.127 7.752 0.000) 8.359 2.583 ( 1.199 -1.399 0.000) 1.842 2.600 ( -4.433 5.316 0.000) 6.922 2.606 ( 2.616 -2.129 0.000) 3.373 2.660 ( 0.118 1.958 0.000) 1.961 2.709 ( -1.491 -0.220 0.000) 1.508 2.726 ( -4.078 -1.338 0.000) 4.292 2.743 ( 0.628 -3.324 0.000) 3.383 2.790 ( -0.867 -5.288 0.000) 5.359 2.956 ( 2.147 1.442 0.000) 2.586 3.033 ( 3.165 3.362 0.000) 4.618 3.068 ( 0.442 2.614 0.000) 2.652 3.085 ( -0.581 1.601 0.000) 1.703 3.095 ( -0.304 4.121 0.000) 4.132 3.139 ( 0.801 1.341 0.000) 1.562 3.154 ( -1.488 1.529 0.000) 2.134 3.158 ( 0.458 2.431 0.000) 2.474 3.217 ( 1.367 3.369 0.000) 3.636 3.284 ( -0.316 0.252 0.000) 0.404 3.323 ( 0.811 0.477 0.000) 0.941 3.362 ( -0.617 1.284 0.000) 1.425 3.363 ( 4.460 0.932 0.000) 4.557 3.412 ( 0.501 2.933 0.000) 2.976 3.439 ( 0.269 2.818 0.000) 2.831 3.490 ( -2.684 1.820 0.000) 3.243 3.525 ( -0.470 6.148 0.000) 6.166 3.539 ( -1.178 4.246 0.000) 4.407 3.564 ( 0.832 -0.447 0.000) 0.945 3.582 ( 1.928 4.260 0.000) 4.676 3.592 ( 2.778 1.812 0.000) 3.317 3.607 ( 0.886 2.463 0.000) 2.618 3.638 ( 1.923 -0.204 0.000) 1.934 3.653 ( 2.933 2.170 0.000) 3.649 3.676 ( -1.486 1.573 0.000) 2.164 3.733 ( -1.190 2.538 0.000) 2.803 3.776 ( 3.142 -1.925 0.000) 3.685 3.916 ( -3.639 -0.993 0.000) 3.772 3.974 ( 2.219 -0.253 0.000) 2.233 4.003 ( -4.230 0.150 0.000) 4.232 4.019 ( -5.129 1.005 0.000) 5.227 4.109 ( -2.359 -4.493 0.000) 5.075 4.116 ( 3.359 -5.773 0.000) 6.679 4.222 ( -1.475 -0.542 0.000) 1.571 4.230 ( 4.714 0.532 0.000) 4.744 4.333 ( -2.931 -7.114 0.000) 7.694 4.383 ( 0.620 -8.153 0.000) 8.176 4.425 ( 0.853 -7.844 0.000) 7.890 4.533 ( -0.423 -7.997 0.000) 8.008 4.593 ( -4.184 -2.239 0.000) 4.746 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -6.553 8.013 0.000) 10.351 0.861 ( 6.553 8.013 0.000) 10.351 0.929 ( -2.466 11.340 0.000) 11.605 0.929 ( 2.466 11.340 0.000) 11.605 1.042 ( -2.748 7.713 0.000) 8.188 1.042 ( 2.748 7.713 0.000) 8.188 1.163 ( -3.700 7.419 0.000) 8.290 1.163 ( 3.700 7.419 0.000) 8.290 1.252 ( -0.935 4.442 0.000) 4.539 1.252 ( 0.935 4.442 0.000) 4.539 1.284 ( -3.305 2.335 0.000) 4.046 1.284 ( 3.305 2.335 0.000) 4.046 1.461 ( -0.336 5.638 0.000) 5.648 1.461 ( 0.336 5.638 0.000) 5.648 1.481 ( -2.800 1.828 0.000) 3.344 1.481 ( 2.800 1.828 0.000) 3.344 1.544 ( -0.763 6.679 0.000) 6.722 1.544 ( 0.763 6.679 0.000) 6.722 1.644 ( -1.522 -4.132 0.000) 4.403 1.644 ( 1.522 -4.132 0.000) 4.403 1.795 ( -1.515 8.226 0.000) 8.364 1.795 ( 1.515 8.226 0.000) 8.364 1.847 ( -0.399 1.169 0.000) 1.235 1.847 ( 0.399 1.169 0.000) 1.235 2.023 ( -0.747 6.929 0.000) 6.969 2.023 ( 0.747 6.929 0.000) 6.969 2.126 ( -3.538 5.848 0.000) 6.835 2.126 ( 3.538 5.848 0.000) 6.835 2.231 ( -1.207 10.487 0.000) 10.557 2.231 ( 1.207 10.487 0.000) 10.557 2.325 ( -3.022 1.160 0.000) 3.237 2.325 ( 3.022 1.160 0.000) 3.237 2.424 ( -2.551 -6.746 0.000) 7.212 2.424 ( 2.551 -6.746 0.000) 7.212 2.513 ( -4.028 1.121 0.000) 4.182 2.513 ( 4.028 1.121 0.000) 4.182 2.580 ( -1.575 6.466 0.000) 6.655 2.580 ( 1.575 6.466 0.000) 6.655 2.654 ( -2.985 0.522 0.000) 3.031 2.654 ( 2.985 0.522 0.000) 3.031 2.691 ( -0.824 -2.838 0.000) 2.955 2.691 ( 0.824 -2.838 0.000) 2.955 2.762 ( -1.451 -5.397 0.000) 5.589 2.762 ( 1.451 -5.397 0.000) 5.589 3.016 ( -3.526 1.218 0.000) 3.730 3.016 ( 3.526 1.218 0.000) 3.730 3.088 ( -0.188 3.845 0.000) 3.849 3.088 ( 0.188 3.845 0.000) 3.849 3.111 ( -3.221 2.300 0.000) 3.958 3.111 ( 3.221 2.300 0.000) 3.958 3.149 ( -0.527 2.854 0.000) 2.902 3.149 ( 0.527 2.854 0.000) 2.902 3.246 ( -1.980 0.321 0.000) 2.005 3.246 ( 1.980 0.321 0.000) 2.005 3.358 ( -0.475 1.026 0.000) 1.130 3.358 ( 0.475 1.026 0.000) 1.130 3.426 ( -2.690 2.023 0.000) 3.365 3.426 ( 2.690 2.023 0.000) 3.365 3.442 ( -1.783 1.854 0.000) 2.573 3.442 ( 1.783 1.854 0.000) 2.573 3.519 ( -0.590 4.188 0.000) 4.229 3.519 ( 0.590 4.188 0.000) 4.229 3.596 ( -1.801 -0.151 0.000) 1.807 3.596 ( 1.801 -0.151 0.000) 1.807 3.625 ( -1.697 5.457 0.000) 5.715 3.625 ( 1.697 5.457 0.000) 5.715 3.649 ( -0.713 0.934 0.000) 1.175 3.649 ( 0.713 0.934 0.000) 1.175 3.708 ( -1.911 0.528 0.000) 1.983 3.708 ( 1.911 0.528 0.000) 1.983 3.852 ( -3.947 -4.769 0.000) 6.190 3.852 ( 3.947 -4.769 0.000) 6.190 3.939 ( -0.197 7.632 0.000) 7.634 3.939 ( 0.197 7.632 0.000) 7.634 4.049 ( -3.858 -3.069 0.000) 4.930 4.049 ( 3.858 -3.069 0.000) 4.930 4.177 ( -3.175 -3.532 0.000) 4.749 4.177 ( 3.175 -3.532 0.000) 4.749 4.291 ( -2.005 -4.318 0.000) 4.761 4.291 ( 2.005 -4.318 0.000) 4.761 4.414 ( -2.202 -6.901 0.000) 7.244 4.414 ( 2.202 -6.901 0.000) 7.244 4.534 ( -1.277 -5.526 0.000) 5.672 4.534 ( 1.277 -5.526 0.000) 5.672 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 10.142 0.000) 10.142 1.086 ( 0.000 5.658 0.000) 5.658 1.138 ( 0.000 13.787 0.000) 13.787 1.146 ( 0.000 5.806 0.000) 5.806 1.173 ( 0.000 4.774 0.000) 4.774 1.176 ( 0.000 2.902 0.000) 2.902 1.274 ( 0.000 2.658 0.000) 2.658 1.309 ( 0.000 6.888 0.000) 6.888 1.318 ( 0.000 6.012 0.000) 6.012 1.350 ( 0.000 5.079 0.000) 5.079 1.375 ( 0.000 6.693 0.000) 6.693 1.443 ( 0.000 2.243 0.000) 2.243 1.503 ( 0.000 10.530 0.000) 10.530 1.526 ( 0.000 5.672 0.000) 5.672 1.534 ( 0.000 1.140 0.000) 1.140 1.566 ( 0.000 5.617 0.000) 5.617 1.610 ( 0.000 7.894 0.000) 7.894 1.676 ( 0.000 -2.575 0.000) 2.575 1.690 ( 0.000 -0.050 0.000) 0.050 1.742 ( 0.000 5.455 0.000) 5.455 1.844 ( 0.000 -0.546 0.000) 0.546 1.865 ( 0.000 -2.926 0.000) 2.926 1.888 ( 0.000 -0.786 0.000) 0.786 1.975 ( 0.000 -1.314 0.000) 1.314 1.987 ( 0.000 -0.187 0.000) 0.187 2.093 ( 0.000 -2.859 0.000) 2.859 2.174 ( 0.000 -5.993 0.000) 5.993 2.182 ( 0.000 3.082 0.000) 3.082 2.240 ( 0.000 -0.925 0.000) 0.925 2.263 ( 0.000 -5.225 0.000) 5.225 2.297 ( 0.000 3.071 0.000) 3.071 2.386 ( 0.000 -0.026 0.000) 0.026 2.443 ( 0.000 7.011 0.000) 7.011 2.454 ( 0.000 4.375 0.000) 4.375 2.505 ( 0.000 5.783 0.000) 5.783 2.526 ( 0.000 0.280 0.000) 0.280 2.610 ( 0.000 4.189 0.000) 4.189 2.626 ( 0.000 0.970 0.000) 0.970 2.694 ( 0.000 -3.253 0.000) 3.253 2.700 ( 0.000 0.184 0.000) 0.184 2.759 ( 0.000 0.812 0.000) 0.812 2.763 ( 0.000 4.797 0.000) 4.797 2.765 ( 0.000 6.058 0.000) 6.058 2.813 ( 0.000 1.960 0.000) 1.960 2.958 ( 0.000 -0.518 0.000) 0.518 3.049 ( 0.000 0.665 0.000) 0.665 3.050 ( 0.000 0.861 0.000) 0.861 3.114 ( 0.000 1.049 0.000) 1.049 3.118 ( 0.000 3.418 0.000) 3.418 3.164 ( 0.000 2.697 0.000) 2.697 3.198 ( 0.000 1.582 0.000) 1.582 3.237 ( 0.000 3.731 0.000) 3.731 3.265 ( 0.000 2.932 0.000) 2.932 3.293 ( 0.000 -0.813 0.000) 0.813 3.334 ( 0.000 1.847 0.000) 1.847 3.394 ( 0.000 1.467 0.000) 1.467 3.404 ( 0.000 1.530 0.000) 1.530 3.413 ( 0.000 0.194 0.000) 0.194 3.476 ( 0.000 -0.344 0.000) 0.344 3.520 ( 0.000 -0.264 0.000) 0.264 3.534 ( 0.000 -0.903 0.000) 0.903 3.539 ( 0.000 -1.798 0.000) 1.798 3.563 ( 0.000 -4.079 0.000) 4.079 3.568 ( 0.000 -1.866 0.000) 1.866 3.576 ( 0.000 0.212 0.000) 0.212 3.605 ( 0.000 0.872 0.000) 0.872 3.636 ( 0.000 0.259 0.000) 0.259 3.661 ( 0.000 3.358 0.000) 3.358 3.721 ( 0.000 0.497 0.000) 0.497 3.811 ( 0.000 -0.382 0.000) 0.382 3.832 ( 0.000 5.178 0.000) 5.178 3.843 ( 0.000 -4.052 0.000) 4.052 3.932 ( 0.000 -0.333 0.000) 0.333 3.944 ( 0.000 -4.276 0.000) 4.276 3.970 ( 0.000 -4.073 0.000) 4.073 4.033 ( 0.000 -4.359 0.000) 4.359 4.160 ( 0.000 -0.162 0.000) 0.162 4.228 ( 0.000 -2.419 0.000) 2.419 4.244 ( 0.000 -8.244 0.000) 8.244 4.249 ( 0.000 3.436 0.000) 3.436 4.250 ( 0.000 -1.616 0.000) 1.616 4.302 ( 0.000 0.829 0.000) 0.829 4.385 ( 0.000 -5.714 0.000) 5.714 4.567 ( 0.000 -4.401 0.000) 4.401 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.529 10.352 0.000) 10.366 1.100 ( 1.525 6.393 0.000) 6.572 1.105 ( -5.392 4.678 0.000) 7.138 1.142 ( 0.249 11.160 0.000) 11.163 1.171 ( 2.486 4.239 0.000) 4.915 1.196 ( 1.825 4.378 0.000) 4.743 1.257 ( -0.580 6.846 0.000) 6.871 1.305 ( -1.053 6.350 0.000) 6.437 1.348 ( -0.422 2.665 0.000) 2.698 1.350 ( -3.056 5.225 0.000) 6.053 1.366 ( 2.909 6.659 0.000) 7.267 1.417 ( -0.629 1.675 0.000) 1.789 1.470 ( -2.570 9.407 0.000) 9.751 1.523 ( 0.766 4.522 0.000) 4.586 1.524 ( -0.922 1.296 0.000) 1.591 1.599 ( -4.588 1.412 0.000) 4.801 1.609 ( 2.826 3.930 0.000) 4.840 1.618 ( -1.509 3.857 0.000) 4.142 1.655 ( -3.013 2.274 0.000) 3.774 1.717 ( -2.537 1.022 0.000) 2.735 1.843 ( 0.909 -0.156 0.000) 0.923 1.880 ( 1.743 5.029 0.000) 5.323 1.903 ( 1.221 0.513 0.000) 1.324 1.942 ( -2.986 0.980 0.000) 3.143 2.059 ( 6.098 -3.506 0.000) 7.034 2.132 ( 1.101 -1.222 0.000) 1.645 2.170 ( -0.788 0.070 0.000) 0.792 2.185 ( 2.758 -6.029 0.000) 6.630 2.263 ( 3.089 1.903 0.000) 3.628 2.317 ( 1.574 0.340 0.000) 1.610 2.335 ( 5.190 -7.624 0.000) 9.223 2.394 ( -5.171 5.889 0.000) 7.837 2.413 ( -0.158 3.056 0.000) 3.060 2.435 ( 1.716 8.097 0.000) 8.277 2.488 ( -2.037 3.695 0.000) 4.220 2.524 ( 1.400 -0.130 0.000) 1.406 2.645 ( -2.709 2.379 0.000) 3.605 2.646 ( 2.598 3.375 0.000) 4.259 2.661 ( -1.706 -4.929 0.000) 5.216 2.702 ( -3.284 6.287 0.000) 7.093 2.704 ( 0.610 0.288 0.000) 0.674 2.716 ( -2.966 3.191 0.000) 4.356 2.779 ( 0.885 5.356 0.000) 5.428 2.799 ( -1.254 4.419 0.000) 4.593 2.966 ( 1.352 -0.207 0.000) 1.368 3.069 ( -1.530 -0.313 0.000) 1.562 3.088 ( 2.386 2.052 0.000) 3.147 3.122 ( 1.036 -0.335 0.000) 1.089 3.122 ( 2.611 0.122 0.000) 2.614 3.166 ( -2.460 1.505 0.000) 2.884 3.199 ( 1.989 2.851 0.000) 3.476 3.215 ( -1.123 3.296 0.000) 3.483 3.285 ( 0.048 3.015 0.000) 3.015 3.295 ( 0.375 0.545 0.000) 0.661 3.306 ( -2.191 -1.760 0.000) 2.810 3.385 ( -1.079 1.110 0.000) 1.548 3.398 ( 3.141 2.490 0.000) 4.009 3.442 ( 0.847 0.184 0.000) 0.867 3.471 ( -0.775 -0.346 0.000) 0.848 3.503 ( -1.647 -0.252 0.000) 1.666 3.516 ( -0.896 -2.224 0.000) 2.398 3.535 ( -0.728 -1.815 0.000) 1.955 3.560 ( -0.032 0.291 0.000) 0.292 3.586 ( 1.176 -1.734 0.000) 2.095 3.591 ( 1.186 -2.099 0.000) 2.411 3.597 ( 0.174 0.510 0.000) 0.539 3.681 ( 3.372 -0.797 0.000) 3.465 3.696 ( 2.944 3.148 0.000) 4.311 3.719 ( 0.016 0.402 0.000) 0.403 3.780 ( -2.338 -0.406 0.000) 2.373 3.811 ( -1.819 3.283 0.000) 3.753 3.830 ( -2.230 -3.856 0.000) 4.455 3.938 ( 1.592 -2.264 0.000) 2.768 3.999 ( 1.684 -1.830 0.000) 2.487 4.002 ( 4.521 -2.713 0.000) 5.273 4.020 ( -0.451 -3.228 0.000) 3.259 4.123 ( -2.891 2.214 0.000) 3.641 4.185 ( -3.935 -3.414 0.000) 5.210 4.247 ( -0.182 -1.084 0.000) 1.099 4.255 ( 0.490 -7.094 0.000) 7.111 4.271 ( 0.925 -1.725 0.000) 1.957 4.280 ( -1.724 0.864 0.000) 1.928 4.402 ( 2.306 -3.470 0.000) 4.166 4.539 ( -2.925 -3.310 0.000) 4.417 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -2.680 8.035 0.000) 8.470 1.024 ( 2.680 8.035 0.000) 8.470 1.133 ( -1.502 7.897 0.000) 8.038 1.133 ( 1.502 7.897 0.000) 8.038 1.213 ( -1.058 6.381 0.000) 6.468 1.213 ( 1.058 6.381 0.000) 6.468 1.277 ( -3.474 3.584 0.000) 4.991 1.277 ( 3.474 3.584 0.000) 4.991 1.307 ( -1.937 2.856 0.000) 3.451 1.307 ( 1.937 2.856 0.000) 3.451 1.413 ( -3.313 9.449 0.000) 10.013 1.413 ( 3.313 9.449 0.000) 10.013 1.486 ( -5.784 -0.130 0.000) 5.785 1.486 ( 5.784 -0.130 0.000) 5.785 1.528 ( -0.688 2.714 0.000) 2.800 1.528 ( 0.688 2.714 0.000) 2.800 1.612 ( -0.216 3.963 0.000) 3.969 1.612 ( 0.216 3.963 0.000) 3.969 1.667 ( -2.723 2.264 0.000) 3.541 1.667 ( 2.723 2.264 0.000) 3.541 1.881 ( -2.828 1.504 0.000) 3.203 1.881 ( 2.828 1.504 0.000) 3.203 1.913 ( -0.577 4.494 0.000) 4.531 1.913 ( 0.577 4.494 0.000) 4.531 2.127 ( -0.599 -2.219 0.000) 2.298 2.127 ( 0.599 -2.219 0.000) 2.298 2.201 ( -3.682 -4.886 0.000) 6.118 2.201 ( 3.682 -4.886 0.000) 6.118 2.324 ( -2.262 4.591 0.000) 5.118 2.324 ( 2.262 4.591 0.000) 5.118 2.346 ( -2.741 -0.677 0.000) 2.824 2.346 ( 2.741 -0.677 0.000) 2.824 2.429 ( -4.006 1.420 0.000) 4.251 2.429 ( 4.006 1.420 0.000) 4.251 2.536 ( -6.886 8.826 0.000) 11.195 2.536 ( 6.886 8.826 0.000) 11.195 2.582 ( -4.436 -4.151 0.000) 6.076 2.582 ( 4.436 -4.151 0.000) 6.076 2.676 ( -1.088 3.408 0.000) 3.578 2.676 ( 1.088 3.408 0.000) 3.578 2.715 ( -0.311 0.931 0.000) 0.982 2.715 ( 0.311 0.931 0.000) 0.982 2.785 ( -0.212 6.562 0.000) 6.565 2.785 ( 0.212 6.562 0.000) 6.565 3.013 ( -3.379 -0.816 0.000) 3.476 3.013 ( 3.379 -0.816 0.000) 3.476 3.130 ( -0.524 -0.920 0.000) 1.058 3.130 ( 0.524 -0.920 0.000) 1.058 3.139 ( -0.654 1.697 0.000) 1.819 3.139 ( 0.654 1.697 0.000) 1.819 3.208 ( -0.686 2.603 0.000) 2.692 3.208 ( 0.686 2.603 0.000) 2.692 3.267 ( -0.724 2.013 0.000) 2.139 3.267 ( 0.724 2.013 0.000) 2.139 3.362 ( -2.729 -0.613 0.000) 2.797 3.362 ( 2.729 -0.613 0.000) 2.797 3.447 ( -1.380 0.326 0.000) 1.418 3.447 ( 1.380 0.326 0.000) 1.418 3.466 ( -2.464 -0.014 0.000) 2.464 3.466 ( 2.464 -0.014 0.000) 2.464 3.517 ( -0.897 -2.146 0.000) 2.326 3.517 ( 0.897 -2.146 0.000) 2.326 3.576 ( -1.594 0.426 0.000) 1.650 3.576 ( 1.594 0.426 0.000) 1.650 3.605 ( -0.105 -2.008 0.000) 2.011 3.605 ( 0.105 -2.008 0.000) 2.011 3.727 ( -1.052 1.086 0.000) 1.512 3.727 ( 1.052 1.086 0.000) 1.512 3.743 ( -1.567 -0.306 0.000) 1.597 3.743 ( 1.567 -0.306 0.000) 1.597 3.787 ( -0.601 -0.259 0.000) 0.654 3.787 ( 0.601 -0.259 0.000) 0.654 3.975 ( -2.165 -3.846 0.000) 4.414 3.975 ( 2.165 -3.846 0.000) 4.414 4.061 ( -2.170 1.398 0.000) 2.581 4.061 ( 2.170 1.398 0.000) 2.581 4.100 ( -4.270 -1.450 0.000) 4.509 4.100 ( 4.270 -1.450 0.000) 4.509 4.250 ( -0.687 -0.034 0.000) 0.688 4.250 ( 0.687 -0.034 0.000) 0.688 4.270 ( -0.527 -6.365 0.000) 6.387 4.270 ( 0.527 -6.365 0.000) 6.387 4.468 ( -4.279 -1.803 0.000) 4.643 4.468 ( 4.279 -1.803 0.000) 4.643 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 4.546 0.000) 4.546 1.208 ( 0.000 6.510 0.000) 6.510 1.238 ( 0.000 3.321 0.000) 3.321 1.253 ( 0.000 3.086 0.000) 3.086 1.316 ( 0.000 7.310 0.000) 7.310 1.334 ( 0.000 2.471 0.000) 2.471 1.350 ( 0.000 6.988 0.000) 6.988 1.427 ( 0.000 5.635 0.000) 5.635 1.448 ( 0.000 3.732 0.000) 3.732 1.456 ( 0.000 5.012 0.000) 5.012 1.481 ( 0.000 1.941 0.000) 1.941 1.513 ( 0.000 4.062 0.000) 4.062 1.530 ( 0.000 -0.101 0.000) 0.101 1.616 ( 0.000 2.031 0.000) 2.031 1.673 ( 0.000 -4.803 0.000) 4.803 1.674 ( 0.000 4.836 0.000) 4.836 1.693 ( 0.000 11.088 0.000) 11.088 1.724 ( 0.000 3.415 0.000) 3.415 1.726 ( 0.000 -1.717 0.000) 1.717 1.745 ( 0.000 -1.962 0.000) 1.962 1.789 ( 0.000 2.081 0.000) 2.081 1.868 ( 0.000 -0.980 0.000) 0.980 1.885 ( 0.000 5.530 0.000) 5.530 1.934 ( 0.000 2.253 0.000) 2.253 2.015 ( 0.000 2.192 0.000) 2.192 2.024 ( 0.000 -0.695 0.000) 0.695 2.037 ( 0.000 -6.031 0.000) 6.031 2.054 ( 0.000 -7.630 0.000) 7.630 2.206 ( 0.000 0.245 0.000) 0.245 2.214 ( 0.000 -6.367 0.000) 6.367 2.293 ( 0.000 -4.638 0.000) 4.638 2.417 ( 0.000 4.535 0.000) 4.535 2.455 ( 0.000 -9.223 0.000) 9.223 2.495 ( 0.000 -1.383 0.000) 1.383 2.571 ( 0.000 -3.268 0.000) 3.268 2.576 ( 0.000 -4.006 0.000) 4.006 2.588 ( 0.000 4.065 0.000) 4.065 2.633 ( 0.000 -5.933 0.000) 5.933 2.642 ( 0.000 -9.943 0.000) 9.943 2.704 ( 0.000 3.606 0.000) 3.606 2.755 ( 0.000 5.125 0.000) 5.125 2.879 ( 0.000 7.353 0.000) 7.353 2.905 ( 0.000 11.005 0.000) 11.005 2.931 ( 0.000 6.989 0.000) 6.989 2.961 ( 0.000 2.308 0.000) 2.308 3.035 ( 0.000 -1.156 0.000) 1.156 3.121 ( 0.000 4.666 0.000) 4.666 3.176 ( 0.000 2.422 0.000) 2.422 3.187 ( 0.000 0.709 0.000) 0.709 3.230 ( 0.000 -0.949 0.000) 0.949 3.239 ( 0.000 6.218 0.000) 6.218 3.272 ( 0.000 4.343 0.000) 4.343 3.313 ( 0.000 1.694 0.000) 1.694 3.315 ( 0.000 3.730 0.000) 3.730 3.349 ( 0.000 -0.090 0.000) 0.090 3.424 ( 0.000 0.815 0.000) 0.815 3.429 ( 0.000 0.626 0.000) 0.626 3.440 ( 0.000 2.895 0.000) 2.895 3.455 ( 0.000 0.125 0.000) 0.125 3.496 ( 0.000 -1.473 0.000) 1.473 3.518 ( 0.000 -1.476 0.000) 1.476 3.523 ( 0.000 0.544 0.000) 0.544 3.547 ( 0.000 1.485 0.000) 1.485 3.554 ( 0.000 -0.091 0.000) 0.091 3.575 ( 0.000 -0.499 0.000) 0.499 3.632 ( 0.000 -0.746 0.000) 0.746 3.654 ( 0.000 3.455 0.000) 3.455 3.670 ( 0.000 -4.659 0.000) 4.659 3.670 ( 0.000 -0.961 0.000) 0.961 3.764 ( 0.000 -1.769 0.000) 1.769 3.770 ( 0.000 -3.836 0.000) 3.836 3.881 ( 0.000 -2.421 0.000) 2.421 3.884 ( 0.000 -4.124 0.000) 4.124 3.909 ( 0.000 2.106 0.000) 2.106 3.943 ( 0.000 -1.737 0.000) 1.737 3.943 ( 0.000 -4.633 0.000) 4.633 4.080 ( 0.000 -7.259 0.000) 7.259 4.088 ( 0.000 -2.627 0.000) 2.627 4.160 ( 0.000 -3.773 0.000) 3.773 4.220 ( 0.000 -4.341 0.000) 4.341 4.288 ( 0.000 2.023 0.000) 2.023 4.335 ( 0.000 1.410 0.000) 1.410 4.345 ( 0.000 0.074 0.000) 0.074 4.470 ( 0.000 -4.572 0.000) 4.572 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.898 4.412 0.000) 4.503 1.202 ( -2.366 4.655 0.000) 5.222 1.222 ( 1.500 5.960 0.000) 6.145 1.261 ( 0.718 2.737 0.000) 2.829 1.294 ( -1.862 6.428 0.000) 6.693 1.319 ( -2.016 5.634 0.000) 5.984 1.346 ( -2.786 0.906 0.000) 2.930 1.405 ( 0.935 4.040 0.000) 4.147 1.416 ( -4.984 1.705 0.000) 5.268 1.432 ( -0.279 5.564 0.000) 5.571 1.477 ( -0.108 5.805 0.000) 5.806 1.537 ( -0.389 0.982 0.000) 1.056 1.544 ( 2.751 5.396 0.000) 6.056 1.554 ( -2.550 0.398 0.000) 2.581 1.641 ( -1.804 -0.042 0.000) 1.804 1.651 ( -0.941 5.507 0.000) 5.586 1.686 ( -1.685 7.473 0.000) 7.661 1.735 ( -1.750 5.829 0.000) 6.086 1.745 ( 1.348 5.305 0.000) 5.473 1.773 ( 0.597 3.316 0.000) 3.369 1.838 ( 0.107 -0.998 0.000) 1.004 1.841 ( 5.604 -7.129 0.000) 9.068 1.941 ( 0.475 -1.453 0.000) 1.529 1.946 ( 4.958 4.777 0.000) 6.885 2.016 ( 1.393 1.768 0.000) 2.251 2.026 ( -0.752 -6.317 0.000) 6.362 2.092 ( 3.858 -0.673 0.000) 3.916 2.096 ( 1.080 -2.773 0.000) 2.975 2.179 ( 0.150 -4.126 0.000) 4.129 2.235 ( 1.745 -6.261 0.000) 6.500 2.254 ( -3.404 -7.018 0.000) 7.800 2.374 ( -6.104 -8.985 0.000) 10.862 2.479 ( 5.116 3.936 0.000) 6.455 2.493 ( 0.145 -0.598 0.000) 0.616 2.571 ( -2.048 3.957 0.000) 4.456 2.586 ( -0.613 -2.820 0.000) 2.886 2.607 ( 3.083 -2.116 0.000) 3.739 2.642 ( 2.869 -4.120 0.000) 5.021 2.659 ( -1.186 1.635 0.000) 2.020 2.693 ( 1.473 -5.308 0.000) 5.508 2.813 ( 3.415 5.261 0.000) 6.272 2.856 ( -2.135 3.691 0.000) 4.264 2.882 ( -1.465 7.848 0.000) 7.984 2.923 ( -0.617 10.256 0.000) 10.275 2.990 ( 2.204 4.527 0.000) 5.036 3.046 ( 0.447 -1.678 0.000) 1.736 3.102 ( -1.913 1.725 0.000) 2.576 3.138 ( -3.955 -0.303 0.000) 3.966 3.170 ( -0.201 1.238 0.000) 1.254 3.203 ( -1.596 5.348 0.000) 5.581 3.237 ( 0.247 0.137 0.000) 0.283 3.292 ( -1.508 4.619 0.000) 4.859 3.298 ( 1.925 3.699 0.000) 4.170 3.334 ( -0.950 2.367 0.000) 2.551 3.339 ( 0.664 2.207 0.000) 2.305 3.406 ( -2.118 0.972 0.000) 2.331 3.427 ( 0.582 -0.775 0.000) 0.969 3.445 ( -0.823 -0.417 0.000) 0.922 3.456 ( 1.540 2.343 0.000) 2.804 3.486 ( -0.933 -1.230 0.000) 1.544 3.503 ( -1.263 0.922 0.000) 1.564 3.525 ( -0.137 -0.689 0.000) 0.703 3.564 ( 0.937 -0.578 0.000) 1.101 3.569 ( 1.362 0.562 0.000) 1.474 3.573 ( 0.076 -0.453 0.000) 0.460 3.615 ( -0.952 0.314 0.000) 1.002 3.669 ( 0.477 -2.331 0.000) 2.379 3.682 ( 1.795 -0.524 0.000) 1.870 3.702 ( 2.467 -1.055 0.000) 2.683 3.739 ( -1.868 -1.980 0.000) 2.722 3.767 ( -0.724 -3.063 0.000) 3.148 3.826 ( -2.798 -1.693 0.000) 3.270 3.885 ( 0.569 -2.519 0.000) 2.583 3.927 ( -1.470 -4.236 0.000) 4.484 3.972 ( 2.511 -3.095 0.000) 3.986 3.988 ( 4.259 -1.238 0.000) 4.436 4.077 ( 0.100 -6.220 0.000) 6.221 4.088 ( 0.187 -1.715 0.000) 1.725 4.145 ( -1.397 -3.244 0.000) 3.532 4.197 ( -2.492 -4.067 0.000) 4.770 4.285 ( 0.030 2.249 0.000) 2.249 4.321 ( -1.342 1.750 0.000) 2.206 4.375 ( 2.710 -0.829 0.000) 2.834 4.461 ( -1.097 -3.917 0.000) 4.067 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -1.147 5.451 0.000) 5.570 1.171 ( 1.147 5.451 0.000) 5.570 1.258 ( -1.748 4.272 0.000) 4.616 1.258 ( 1.748 4.272 0.000) 4.616 1.281 ( -1.561 2.934 0.000) 3.324 1.281 ( 1.561 2.934 0.000) 3.324 1.327 ( -3.245 2.596 0.000) 4.156 1.327 ( 3.245 2.596 0.000) 4.156 1.438 ( -0.346 7.070 0.000) 7.078 1.438 ( 0.346 7.070 0.000) 7.078 1.480 ( -2.142 1.462 0.000) 2.593 1.480 ( 2.142 1.462 0.000) 2.593 1.576 ( -0.609 2.240 0.000) 2.321 1.576 ( 0.609 2.240 0.000) 2.321 1.626 ( -0.884 5.391 0.000) 5.463 1.626 ( 0.884 5.391 0.000) 5.463 1.686 ( -2.555 5.488 0.000) 6.053 1.686 ( 2.555 5.488 0.000) 6.053 1.767 ( -1.027 6.564 0.000) 6.644 1.767 ( 1.027 6.564 0.000) 6.644 1.874 ( -2.116 -3.007 0.000) 3.676 1.874 ( 2.116 -3.007 0.000) 3.676 1.981 ( -3.354 -3.874 0.000) 5.124 1.981 ( 3.354 -3.874 0.000) 5.124 2.031 ( -2.371 2.077 0.000) 3.152 2.031 ( 2.371 2.077 0.000) 3.152 2.101 ( -2.200 -2.122 0.000) 3.057 2.101 ( 2.200 -2.122 0.000) 3.057 2.205 ( -1.653 -7.830 0.000) 8.002 2.205 ( 1.653 -7.830 0.000) 8.002 2.287 ( -3.461 -8.111 0.000) 8.818 2.287 ( 3.461 -8.111 0.000) 8.818 2.503 ( -1.495 2.027 0.000) 2.519 2.503 ( 1.495 2.027 0.000) 2.519 2.576 ( -1.390 2.185 0.000) 2.590 2.576 ( 1.390 2.185 0.000) 2.590 2.648 ( -2.206 -0.286 0.000) 2.225 2.648 ( 2.206 -0.286 0.000) 2.225 2.686 ( -1.832 -2.434 0.000) 3.046 2.686 ( 1.832 -2.434 0.000) 3.046 2.835 ( -0.301 -0.046 0.000) 0.305 2.835 ( 0.301 -0.046 0.000) 0.305 2.894 ( -2.420 13.106 0.000) 13.328 2.894 ( 2.420 13.106 0.000) 13.328 3.032 ( -2.180 2.136 0.000) 3.052 3.032 ( 2.180 2.136 0.000) 3.052 3.083 ( -1.295 -1.784 0.000) 2.204 3.083 ( 1.295 -1.784 0.000) 2.204 3.181 ( -1.267 0.795 0.000) 1.496 3.181 ( 1.267 0.795 0.000) 1.496 3.256 ( -2.063 4.054 0.000) 4.549 3.256 ( 2.063 4.054 0.000) 4.549 3.332 ( -0.759 3.683 0.000) 3.760 3.332 ( 0.759 3.683 0.000) 3.760 3.352 ( -3.540 0.719 0.000) 3.612 3.352 ( 3.540 0.719 0.000) 3.612 3.437 ( -0.312 -0.224 0.000) 0.384 3.437 ( 0.312 -0.224 0.000) 0.384 3.474 ( -0.090 0.410 0.000) 0.420 3.474 ( 0.090 0.410 0.000) 0.420 3.505 ( -1.650 0.143 0.000) 1.656 3.505 ( 1.650 0.143 0.000) 1.656 3.573 ( -0.001 -0.969 0.000) 0.969 3.573 ( 0.001 -0.969 0.000) 0.969 3.596 ( -1.279 0.354 0.000) 1.327 3.596 ( 1.279 0.354 0.000) 1.327 3.694 ( -2.086 -2.735 0.000) 3.439 3.694 ( 2.086 -2.735 0.000) 3.439 3.717 ( -1.744 -0.877 0.000) 1.952 3.717 ( 1.744 -0.877 0.000) 1.952 3.780 ( -2.354 -1.587 0.000) 2.839 3.780 ( 2.354 -1.587 0.000) 2.839 3.901 ( -1.158 -3.458 0.000) 3.647 3.901 ( 1.158 -3.458 0.000) 3.647 4.013 ( -1.320 -4.636 0.000) 4.820 4.013 ( 1.320 -4.636 0.000) 4.820 4.095 ( -0.066 -0.481 0.000) 0.485 4.095 ( 0.066 -0.481 0.000) 0.485 4.141 ( -2.508 -4.269 0.000) 4.951 4.141 ( 2.508 -4.269 0.000) 4.951 4.296 ( -1.116 2.195 0.000) 2.463 4.296 ( 1.116 2.195 0.000) 2.463 4.427 ( -2.568 -2.411 0.000) 3.522 4.427 ( 2.568 -2.411 0.000) 3.522 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 6.409 0.000) 6.409 1.306 ( 0.000 3.062 0.000) 3.062 1.316 ( 0.000 3.401 0.000) 3.401 1.340 ( 0.000 3.684 0.000) 3.684 1.351 ( 0.000 -0.853 0.000) 0.853 1.395 ( 0.000 -3.056 0.000) 3.056 1.400 ( 0.000 2.468 0.000) 2.468 1.431 ( 0.000 -3.419 0.000) 3.419 1.493 ( 0.000 1.274 0.000) 1.274 1.496 ( 0.000 1.119 0.000) 1.119 1.524 ( 0.000 -2.712 0.000) 2.712 1.542 ( 0.000 1.113 0.000) 1.113 1.582 ( 0.000 -0.441 0.000) 0.441 1.613 ( 0.000 -4.460 0.000) 4.460 1.634 ( 0.000 6.333 0.000) 6.333 1.676 ( 0.000 3.851 0.000) 3.851 1.693 ( 0.000 -0.786 0.000) 0.786 1.730 ( 0.000 -1.409 0.000) 1.409 1.776 ( 0.000 -1.925 0.000) 1.925 1.823 ( 0.000 5.208 0.000) 5.208 1.867 ( 0.000 1.667 0.000) 1.667 1.896 ( 0.000 -8.258 0.000) 8.258 1.961 ( 0.000 11.669 0.000) 11.669 1.987 ( 0.000 2.794 0.000) 2.794 2.040 ( 0.000 7.271 0.000) 7.271 2.051 ( 0.000 1.922 0.000) 1.922 2.067 ( 0.000 5.825 0.000) 5.825 2.097 ( 0.000 4.076 0.000) 4.076 2.157 ( 0.000 -6.780 0.000) 6.780 2.192 ( 0.000 3.730 0.000) 3.730 2.227 ( 0.000 -11.687 0.000) 11.687 2.231 ( 0.000 0.647 0.000) 0.647 2.388 ( 0.000 -6.451 0.000) 6.451 2.419 ( 0.000 -0.956 0.000) 0.956 2.420 ( 0.000 -9.140 0.000) 9.140 2.472 ( 0.000 -5.060 0.000) 5.060 2.498 ( 0.000 -2.609 0.000) 2.609 2.515 ( 0.000 -3.887 0.000) 3.887 2.615 ( 0.000 -1.053 0.000) 1.053 2.645 ( 0.000 -4.593 0.000) 4.593 2.932 ( 0.000 9.356 0.000) 9.356 3.013 ( 0.000 0.999 0.000) 0.999 3.014 ( 0.000 1.058 0.000) 1.058 3.049 ( 0.000 5.799 0.000) 5.799 3.076 ( 0.000 -4.499 0.000) 4.499 3.086 ( 0.000 9.430 0.000) 9.430 3.141 ( 0.000 -2.441 0.000) 2.441 3.168 ( 0.000 7.188 0.000) 7.188 3.286 ( 0.000 6.160 0.000) 6.160 3.289 ( 0.000 1.183 0.000) 1.183 3.316 ( 0.000 1.560 0.000) 1.560 3.325 ( 0.000 -1.155 0.000) 1.155 3.339 ( 0.000 0.199 0.000) 0.199 3.369 ( 0.000 0.389 0.000) 0.389 3.393 ( 0.000 3.262 0.000) 3.262 3.423 ( 0.000 -0.952 0.000) 0.952 3.459 ( 0.000 1.824 0.000) 1.824 3.463 ( 0.000 -1.706 0.000) 1.706 3.464 ( 0.000 -0.490 0.000) 0.490 3.473 ( 0.000 -0.963 0.000) 0.963 3.488 ( 0.000 2.558 0.000) 2.558 3.545 ( 0.000 -0.805 0.000) 0.805 3.553 ( 0.000 1.603 0.000) 1.603 3.568 ( 0.000 -3.307 0.000) 3.307 3.568 ( 0.000 0.985 0.000) 0.985 3.570 ( 0.000 0.780 0.000) 0.780 3.587 ( 0.000 -4.007 0.000) 4.007 3.661 ( 0.000 -4.971 0.000) 4.971 3.706 ( 0.000 3.842 0.000) 3.842 3.745 ( 0.000 5.361 0.000) 5.361 3.769 ( 0.000 2.031 0.000) 2.031 3.828 ( 0.000 -0.696 0.000) 0.696 3.828 ( 0.000 -2.856 0.000) 2.856 3.838 ( 0.000 -6.897 0.000) 6.897 3.847 ( 0.000 -3.886 0.000) 3.886 3.882 ( 0.000 -5.580 0.000) 5.580 4.009 ( 0.000 1.744 0.000) 1.744 4.078 ( 0.000 -4.041 0.000) 4.041 4.088 ( 0.000 1.680 0.000) 1.680 4.139 ( 0.000 -3.250 0.000) 3.250 4.316 ( 0.000 0.961 0.000) 0.961 4.335 ( 0.000 -0.895 0.000) 0.895 4.358 ( 0.000 1.101 0.000) 1.101 4.394 ( 0.000 -2.637 0.000) 2.637 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -0.551 5.213 0.000) 5.242 1.273 ( -1.628 2.299 0.000) 2.817 1.304 ( -2.609 0.094 0.000) 2.611 1.321 ( -1.562 1.154 0.000) 1.942 1.355 ( 1.112 1.908 0.000) 2.208 1.386 ( -0.296 0.450 0.000) 0.539 1.394 ( -1.848 2.781 0.000) 3.340 1.406 ( -1.279 0.661 0.000) 1.439 1.486 ( 0.346 3.401 0.000) 3.419 1.517 ( -0.539 -1.065 0.000) 1.194 1.543 ( 2.511 -1.786 0.000) 3.082 1.557 ( 0.578 -2.188 0.000) 2.263 1.576 ( 0.577 5.048 0.000) 5.081 1.626 ( 2.734 -0.958 0.000) 2.897 1.632 ( -0.456 6.063 0.000) 6.080 1.698 ( 2.943 -1.066 0.000) 3.130 1.709 ( -1.496 0.489 0.000) 1.574 1.739 ( 2.178 -3.523 0.000) 4.142 1.803 ( 3.257 -0.497 0.000) 3.295 1.822 ( -1.633 2.804 0.000) 3.244 1.848 ( -2.467 2.256 0.000) 3.343 1.908 ( 0.869 -5.565 0.000) 5.632 1.918 ( -2.899 5.358 0.000) 6.092 1.940 ( -1.003 4.877 0.000) 4.979 2.017 ( -2.684 -4.738 0.000) 5.445 2.050 ( -1.928 2.246 0.000) 2.960 2.078 ( -1.860 2.252 0.000) 2.921 2.115 ( -2.148 -3.886 0.000) 4.440 2.141 ( 2.906 2.785 0.000) 4.025 2.195 ( 0.247 -3.487 0.000) 3.496 2.201 ( 0.903 4.342 0.000) 4.435 2.225 ( -0.542 2.273 0.000) 2.337 2.433 ( 3.410 -2.632 0.000) 4.308 2.475 ( 5.022 -1.370 0.000) 5.205 2.501 ( 6.011 -6.368 0.000) 8.757 2.516 ( 4.186 -4.729 0.000) 6.315 2.532 ( 2.784 -4.309 0.000) 5.130 2.546 ( 3.489 -4.914 0.000) 6.027 2.581 ( -3.311 -0.675 0.000) 3.379 2.628 ( -1.630 -4.558 0.000) 4.840 2.927 ( -1.321 7.264 0.000) 7.383 2.938 ( -4.381 3.376 0.000) 5.531 2.994 ( -2.527 -1.991 0.000) 3.217 3.046 ( -2.639 -2.016 0.000) 3.321 3.089 ( 2.506 4.522 0.000) 5.170 3.101 ( 0.314 6.209 0.000) 6.217 3.143 ( -1.022 6.086 0.000) 6.171 3.145 ( -0.138 -0.105 0.000) 0.173 3.230 ( -3.116 2.679 0.000) 4.109 3.270 ( -2.181 5.632 0.000) 6.039 3.320 ( 0.208 1.831 0.000) 1.843 3.326 ( -0.792 -4.180 0.000) 4.254 3.340 ( 0.860 1.207 0.000) 1.482 3.389 ( 1.590 1.120 0.000) 1.945 3.419 ( 0.765 4.435 0.000) 4.500 3.425 ( -1.654 2.484 0.000) 2.984 3.434 ( -1.499 1.304 0.000) 1.987 3.453 ( 1.533 -0.374 0.000) 1.578 3.464 ( 0.412 -1.265 0.000) 1.331 3.467 ( -0.682 0.835 0.000) 1.078 3.508 ( 0.911 -0.211 0.000) 0.935 3.541 ( -1.210 2.411 0.000) 2.697 3.548 ( -0.060 -0.726 0.000) 0.729 3.560 ( -0.673 0.503 0.000) 0.840 3.569 ( 0.737 -4.649 0.000) 4.707 3.572 ( 0.210 -0.588 0.000) 0.624 3.582 ( -0.221 -3.662 0.000) 3.668 3.643 ( -1.772 -5.741 0.000) 6.008 3.738 ( 2.486 3.638 0.000) 4.407 3.739 ( -0.784 3.947 0.000) 4.024 3.760 ( -0.729 2.533 0.000) 2.635 3.798 ( -0.755 -0.353 0.000) 0.834 3.826 ( -0.299 -3.350 0.000) 3.363 3.836 ( -1.335 -2.953 0.000) 3.241 3.861 ( 1.963 -6.366 0.000) 6.662 3.902 ( 0.563 -6.106 0.000) 6.132 4.035 ( 2.602 1.403 0.000) 2.956 4.083 ( 0.434 -2.831 0.000) 2.864 4.089 ( 0.054 1.131 0.000) 1.132 4.127 ( -1.384 -2.579 0.000) 2.927 4.320 ( 0.506 1.372 0.000) 1.462 4.349 ( 1.341 -1.484 0.000) 2.000 4.350 ( -0.752 1.423 0.000) 1.609 4.391 ( -0.423 -2.693 0.000) 2.726 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.943 2.735 0.000) 2.893 1.249 ( 0.943 2.735 0.000) 2.893 1.287 ( -1.294 -0.672 0.000) 1.459 1.287 ( 1.294 -0.672 0.000) 1.459 1.376 ( -0.348 3.994 0.000) 4.010 1.376 ( 0.348 3.994 0.000) 4.010 1.383 ( -0.882 2.432 0.000) 2.588 1.383 ( 0.882 2.432 0.000) 2.588 1.501 ( -1.086 1.699 0.000) 2.016 1.501 ( 1.086 1.699 0.000) 2.016 1.566 ( -0.029 -2.784 0.000) 2.784 1.566 ( 0.029 -2.784 0.000) 2.784 1.603 ( -2.130 6.907 0.000) 7.229 1.603 ( 2.130 6.907 0.000) 7.229 1.690 ( -2.183 1.010 0.000) 2.406 1.690 ( 2.183 1.010 0.000) 2.406 1.743 ( -3.367 0.505 0.000) 3.404 1.743 ( 3.367 0.505 0.000) 3.404 1.799 ( -3.930 -2.354 0.000) 4.581 1.799 ( 3.930 -2.354 0.000) 4.581 1.873 ( -3.448 -2.410 0.000) 4.206 1.873 ( 3.448 -2.410 0.000) 4.206 1.923 ( -1.026 1.683 0.000) 1.970 1.923 ( 1.026 1.683 0.000) 1.970 2.003 ( -2.222 -2.366 0.000) 3.246 2.003 ( 2.222 -2.366 0.000) 3.246 2.064 ( -1.151 -2.288 0.000) 2.561 2.064 ( 1.151 -2.288 0.000) 2.561 2.197 ( -2.172 3.941 0.000) 4.500 2.197 ( 2.172 3.941 0.000) 4.500 2.215 ( -0.426 1.718 0.000) 1.770 2.215 ( 0.426 1.718 0.000) 1.770 2.500 ( -3.781 0.418 0.000) 3.804 2.500 ( 3.781 0.418 0.000) 3.804 2.557 ( -0.820 -1.782 0.000) 1.962 2.557 ( 0.820 -1.782 0.000) 1.962 2.581 ( -1.108 -5.073 0.000) 5.192 2.581 ( 1.108 -5.073 0.000) 5.192 2.588 ( -2.564 -5.683 0.000) 6.234 2.588 ( 2.564 -5.683 0.000) 6.234 2.893 ( -0.539 4.804 0.000) 4.834 2.893 ( 0.539 4.804 0.000) 4.834 2.985 ( -2.347 -3.731 0.000) 4.408 2.985 ( 2.347 -3.731 0.000) 4.408 3.124 ( -0.402 3.584 0.000) 3.607 3.124 ( 0.402 3.584 0.000) 3.607 3.127 ( -0.028 4.739 0.000) 4.739 3.127 ( 0.028 4.739 0.000) 4.739 3.221 ( -2.006 4.850 0.000) 5.249 3.221 ( 2.006 4.850 0.000) 5.249 3.318 ( -0.083 -1.663 0.000) 1.665 3.318 ( 0.083 -1.663 0.000) 1.665 3.377 ( -2.720 2.864 0.000) 3.950 3.377 ( 2.720 2.864 0.000) 3.950 3.412 ( -1.089 3.739 0.000) 3.894 3.412 ( 1.089 3.739 0.000) 3.894 3.441 ( -1.681 -0.172 0.000) 1.689 3.441 ( 1.681 -0.172 0.000) 1.689 3.480 ( -0.425 -1.142 0.000) 1.219 3.480 ( 0.425 -1.142 0.000) 1.219 3.514 ( -1.131 2.045 0.000) 2.337 3.514 ( 1.131 2.045 0.000) 2.337 3.550 ( -0.361 -0.537 0.000) 0.647 3.550 ( 0.361 -0.537 0.000) 0.647 3.575 ( -0.043 -2.007 0.000) 2.008 3.575 ( 0.043 -2.007 0.000) 2.008 3.605 ( -2.119 -5.598 0.000) 5.986 3.605 ( 2.119 -5.598 0.000) 5.986 3.736 ( -0.749 2.787 0.000) 2.886 3.736 ( 0.749 2.787 0.000) 2.886 3.788 ( -1.759 3.412 0.000) 3.839 3.788 ( 1.759 3.412 0.000) 3.839 3.818 ( -0.183 -4.544 0.000) 4.548 3.818 ( 0.183 -4.544 0.000) 4.548 3.893 ( -1.326 -6.105 0.000) 6.248 3.893 ( 1.326 -6.105 0.000) 6.248 4.085 ( -1.568 -0.260 0.000) 1.590 4.085 ( 1.568 -0.260 0.000) 1.590 4.092 ( -1.314 -1.007 0.000) 1.655 4.092 ( 1.314 -1.007 0.000) 1.655 4.334 ( -0.927 1.724 0.000) 1.958 4.334 ( 0.927 1.724 0.000) 1.958 4.375 ( -1.255 -2.357 0.000) 2.671 4.375 ( 1.255 -2.357 0.000) 2.671 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 0.000 15.233) 15.233 0.390 ( 0.000 0.000 17.901) 17.901 0.616 ( 0.000 0.000 -9.759) 9.759 0.680 ( 0.000 0.000 29.354) 29.354 0.727 ( 0.000 0.000 -13.943) 13.943 0.997 ( 0.000 0.000 7.256) 7.256 1.034 ( 0.000 0.000 3.509) 3.509 1.044 ( 0.000 0.000 3.589) 3.589 1.073 ( 0.000 0.000 5.863) 5.863 1.127 ( 0.000 0.000 -3.703) 3.703 1.216 ( 0.000 0.000 4.257) 4.257 1.254 ( 0.000 0.000 0.190) 0.190 1.263 ( 0.000 0.000 2.448) 2.448 1.265 ( 0.000 0.000 -6.116) 6.116 1.277 ( 0.000 0.000 -0.024) 0.024 1.292 ( 0.000 0.000 -1.147) 1.147 1.316 ( 0.000 0.000 -25.804) 25.804 1.322 ( 0.000 0.000 -6.908) 6.908 1.412 ( 0.000 0.000 8.011) 8.011 1.638 ( 0.000 0.000 0.962) 0.962 1.709 ( 0.000 0.000 -1.937) 1.937 1.812 ( 0.000 0.000 -1.371) 1.371 1.875 ( 0.000 0.000 -1.608) 1.608 1.887 ( 0.000 0.000 0.883) 0.883 1.912 ( 0.000 0.000 -1.278) 1.278 1.929 ( 0.000 0.000 -3.185) 3.185 2.061 ( 0.000 0.000 -0.772) 0.772 2.118 ( 0.000 0.000 -9.569) 9.569 2.118 ( 0.000 0.000 0.590) 0.590 2.135 ( 0.000 0.000 -0.854) 0.854 2.214 ( 0.000 0.000 7.728) 7.728 2.341 ( 0.000 0.000 1.252) 1.252 2.343 ( 0.000 0.000 -0.512) 0.512 2.355 ( 0.000 0.000 2.542) 2.542 2.484 ( 0.000 0.000 -0.555) 0.555 2.515 ( 0.000 0.000 -1.010) 1.010 2.646 ( 0.000 0.000 1.843) 1.843 2.659 ( 0.000 0.000 2.443) 2.443 2.723 ( 0.000 0.000 1.815) 1.815 2.767 ( 0.000 0.000 0.313) 0.313 2.772 ( 0.000 0.000 0.576) 0.576 2.783 ( 0.000 0.000 -1.182) 1.182 2.855 ( 0.000 0.000 2.039) 2.039 2.872 ( 0.000 0.000 1.589) 1.589 2.884 ( 0.000 0.000 -0.765) 0.765 2.973 ( 0.000 0.000 -6.520) 6.520 2.974 ( 0.000 0.000 2.680) 2.680 3.007 ( 0.000 0.000 -1.466) 1.466 3.014 ( 0.000 0.000 -0.605) 0.605 3.020 ( 0.000 0.000 3.192) 3.192 3.040 ( 0.000 0.000 -1.880) 1.880 3.047 ( 0.000 0.000 -0.043) 0.043 3.178 ( 0.000 0.000 2.699) 2.699 3.212 ( 0.000 0.000 -0.044) 0.044 3.238 ( 0.000 0.000 -0.373) 0.373 3.243 ( 0.000 0.000 1.803) 1.803 3.246 ( 0.000 0.000 -1.343) 1.343 3.259 ( 0.000 0.000 1.365) 1.365 3.271 ( 0.000 0.000 0.837) 0.837 3.298 ( 0.000 0.000 -3.601) 3.601 3.302 ( 0.000 0.000 -0.592) 0.592 3.316 ( 0.000 0.000 -1.312) 1.312 3.331 ( 0.000 0.000 2.063) 2.063 3.378 ( 0.000 0.000 -1.969) 1.969 3.411 ( 0.000 0.000 4.216) 4.216 3.506 ( 0.000 0.000 -3.521) 3.521 3.568 ( 0.000 0.000 2.960) 2.960 3.612 ( 0.000 0.000 -1.156) 1.156 3.690 ( 0.000 0.000 2.316) 2.316 3.727 ( 0.000 0.000 -1.100) 1.100 3.819 ( 0.000 0.000 3.349) 3.349 3.929 ( 0.000 0.000 3.815) 3.815 3.932 ( 0.000 0.000 -6.652) 6.652 4.030 ( 0.000 0.000 -4.373) 4.373 4.114 ( 0.000 0.000 1.759) 1.759 4.194 ( 0.000 0.000 -3.986) 3.986 4.304 ( 0.000 0.000 2.216) 2.216 4.321 ( 0.000 0.000 0.948) 0.948 4.371 ( 0.000 0.000 4.025) 4.025 4.436 ( 0.000 0.000 6.503) 6.503 4.497 ( 0.000 0.000 -6.924) 6.924 4.550 ( 0.000 0.000 -3.949) 3.949 4.874 ( 0.000 0.000 6.713) 6.713 4.997 ( 0.000 0.000 -4.514) 4.514 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 11.802 0.000 10.504) 15.799 0.508 ( 10.890 0.000 12.912) 16.891 0.683 ( 6.577 0.000 -8.352) 10.630 0.772 ( 3.677 0.000 -10.441) 11.070 0.835 ( 13.686 0.000 20.880) 24.966 0.897 ( -7.925 0.000 8.574) 11.676 0.975 ( -4.594 0.000 1.925) 4.981 0.976 ( -6.225 0.000 2.454) 6.691 1.074 ( -5.251 0.000 -5.172) 7.370 1.105 ( 2.364 0.000 6.859) 7.255 1.205 ( 0.197 0.000 4.374) 4.378 1.221 ( -3.310 0.000 2.785) 4.325 1.258 ( -1.315 0.000 -0.784) 1.531 1.290 ( 0.767 0.000 0.399) 0.865 1.293 ( 0.964 0.000 0.131) 0.973 1.297 ( 2.910 0.000 -5.342) 6.083 1.336 ( 1.528 0.000 -7.556) 7.709 1.398 ( 0.487 0.000 -4.790) 4.815 1.408 ( 3.893 0.000 -10.045) 10.773 1.607 ( -3.663 0.000 -4.670) 5.936 1.653 ( -3.600 0.000 7.537) 8.353 1.824 ( -0.715 0.000 -5.527) 5.573 1.869 ( -0.364 0.000 0.171) 0.402 1.920 ( -2.669 0.000 -2.111) 3.403 1.920 ( 3.361 0.000 0.789) 3.452 1.943 ( 3.183 0.000 -1.208) 3.405 2.022 ( -7.034 0.000 1.594) 7.213 2.040 ( -2.508 0.000 -0.024) 2.508 2.082 ( -3.597 0.000 0.703) 3.665 2.100 ( -3.517 0.000 -0.873) 3.624 2.108 ( -5.191 0.000 -6.572) 8.374 2.142 ( -8.531 0.000 -9.952) 13.108 2.400 ( 0.753 0.000 7.166) 7.206 2.436 ( 2.696 0.000 1.368) 3.023 2.542 ( 4.814 0.000 3.236) 5.801 2.577 ( -2.430 0.000 6.362) 6.810 2.590 ( 2.196 0.000 -0.694) 2.303 2.678 ( 1.211 0.000 -3.231) 3.451 2.762 ( 0.493 0.000 1.805) 1.871 2.793 ( 2.382 0.000 0.080) 2.383 2.799 ( -2.919 0.000 -0.567) 2.973 2.803 ( 1.831 0.000 -0.833) 2.011 2.851 ( 3.595 0.000 1.496) 3.894 2.861 ( 0.552 0.000 1.518) 1.615 2.886 ( 0.003 0.000 -0.789) 0.789 2.915 ( 1.010 0.000 -2.427) 2.629 2.972 ( -0.199 0.000 2.477) 2.485 2.991 ( -1.343 0.000 0.151) 1.352 3.017 ( 0.279 0.000 -1.446) 1.472 3.019 ( -1.131 0.000 2.302) 2.565 3.037 ( -0.371 0.000 -2.034) 2.068 3.052 ( -0.296 0.000 -0.604) 0.673 3.175 ( -0.158 0.000 2.618) 2.623 3.205 ( -1.248 0.000 1.677) 2.091 3.221 ( -0.426 0.000 -1.456) 1.517 3.237 ( -0.809 0.000 -0.784) 1.126 3.270 ( 0.721 0.000 0.741) 1.033 3.282 ( 0.563 0.000 -0.527) 0.772 3.292 ( -1.274 0.000 1.933) 2.315 3.303 ( 0.240 0.000 -0.043) 0.244 3.317 ( -0.065 0.000 -1.009) 1.012 3.327 ( 0.773 0.000 -1.639) 1.812 3.377 ( 2.820 0.000 0.187) 2.826 3.397 ( 1.933 0.000 0.085) 1.935 3.445 ( 7.942 0.000 0.845) 7.987 3.524 ( 4.153 0.000 -3.514) 5.440 3.609 ( 3.289 0.000 3.177) 4.573 3.641 ( 1.835 0.000 1.371) 2.290 3.719 ( 1.935 0.000 4.246) 4.666 3.758 ( 1.930 0.000 0.724) 2.061 3.827 ( -2.022 0.000 1.008) 2.259 3.849 ( -0.924 0.000 1.010) 1.369 3.959 ( -4.034 0.000 -3.350) 5.244 3.973 ( -1.514 0.000 -2.828) 3.208 4.043 ( -4.422 0.000 -2.734) 5.199 4.084 ( -8.532 0.000 -4.898) 9.838 4.309 ( -0.420 0.000 3.288) 3.315 4.337 ( -1.763 0.000 5.382) 5.664 4.348 ( 2.599 0.000 -0.475) 2.642 4.456 ( -3.139 0.000 -4.943) 5.855 4.571 ( 8.561 0.000 0.923) 8.610 4.618 ( 5.538 0.000 -2.204) 5.961 4.835 ( -3.799 0.000 4.550) 5.928 4.885 ( -8.241 0.000 1.383) 8.356 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -11.413 0.000 8.730) 14.370 0.695 ( 11.413 0.000 8.730) 14.370 0.720 ( -10.348 0.000 6.080) 12.002 0.720 ( 10.348 0.000 6.080) 12.002 0.829 ( -8.086 0.000 -3.921) 8.987 0.829 ( 8.086 0.000 -3.921) 8.987 0.961 ( -5.667 0.000 -7.414) 9.332 0.961 ( 5.667 0.000 -7.414) 9.332 1.155 ( -3.952 0.000 7.326) 8.324 1.155 ( 3.952 0.000 7.326) 8.324 1.199 ( -16.761 0.000 10.685) 19.877 1.199 ( 16.761 0.000 10.685) 19.877 1.225 ( -1.730 0.000 2.528) 3.063 1.225 ( 1.730 0.000 2.528) 3.063 1.301 ( -0.203 0.000 -0.160) 0.258 1.301 ( 0.203 0.000 -0.160) 0.258 1.347 ( -0.842 0.000 -5.155) 5.223 1.347 ( 0.842 0.000 -5.155) 5.223 1.512 ( -4.306 0.000 -8.653) 9.666 1.512 ( 4.306 0.000 -8.653) 9.666 1.725 ( -9.254 0.000 -2.617) 9.616 1.725 ( 9.254 0.000 -2.617) 9.616 1.857 ( -2.561 0.000 -4.079) 4.816 1.857 ( 2.561 0.000 -4.079) 4.816 1.994 ( -3.005 0.000 0.119) 3.008 1.994 ( 3.005 0.000 0.119) 3.008 2.002 ( -1.799 0.000 0.110) 1.802 2.002 ( 1.799 0.000 0.110) 1.802 2.026 ( -2.880 0.000 -0.393) 2.907 2.026 ( 2.880 0.000 -0.393) 2.907 2.057 ( -2.040 0.000 -6.025) 6.361 2.057 ( 2.040 0.000 -6.025) 6.361 2.436 ( -2.877 0.000 5.072) 5.831 2.436 ( 2.877 0.000 5.072) 5.831 2.549 ( -2.036 0.000 1.737) 2.676 2.549 ( 2.036 0.000 1.737) 2.676 2.681 ( -4.600 0.000 0.953) 4.698 2.681 ( 4.600 0.000 0.953) 4.698 2.736 ( -1.422 0.000 -0.700) 1.585 2.736 ( 1.422 0.000 -0.700) 1.585 2.825 ( -0.320 0.000 -0.069) 0.327 2.825 ( 0.320 0.000 -0.069) 0.327 2.875 ( -1.110 0.000 -0.305) 1.151 2.875 ( 1.110 0.000 -0.305) 1.151 2.955 ( -4.229 0.000 0.187) 4.233 2.955 ( 4.229 0.000 0.187) 4.233 2.972 ( -0.445 0.000 1.829) 1.882 2.972 ( 0.445 0.000 1.829) 1.882 3.002 ( -4.159 0.000 0.811) 4.238 3.002 ( 4.159 0.000 0.811) 4.238 3.027 ( -0.690 0.000 -1.883) 2.006 3.027 ( 0.690 0.000 -1.883) 2.006 3.180 ( -0.931 0.000 2.164) 2.356 3.180 ( 0.931 0.000 2.164) 2.356 3.224 ( -0.500 0.000 -1.000) 1.118 3.224 ( 0.500 0.000 -1.000) 1.118 3.282 ( -0.497 0.000 -0.226) 0.546 3.282 ( 0.497 0.000 -0.226) 0.546 3.299 ( -2.135 0.000 0.476) 2.188 3.299 ( 2.135 0.000 0.476) 2.188 3.312 ( -0.465 0.000 -0.352) 0.583 3.312 ( 0.465 0.000 -0.352) 0.583 3.407 ( -1.607 0.000 -2.067) 2.618 3.407 ( 1.607 0.000 -2.067) 2.618 3.592 ( -5.552 0.000 3.464) 6.543 3.592 ( 5.552 0.000 3.464) 6.543 3.649 ( -1.578 0.000 1.234) 2.003 3.649 ( 1.578 0.000 1.234) 2.003 3.727 ( -2.811 0.000 4.631) 5.418 3.727 ( 2.811 0.000 4.631) 5.418 3.848 ( -7.860 0.000 -2.616) 8.284 3.848 ( 7.860 0.000 -2.616) 8.284 3.930 ( -6.164 0.000 -1.473) 6.338 3.930 ( 6.164 0.000 -1.473) 6.338 3.986 ( -2.612 0.000 -6.352) 6.868 3.986 ( 2.612 0.000 -6.352) 6.868 4.312 ( -0.776 0.000 4.285) 4.354 4.312 ( 0.776 0.000 4.285) 4.354 4.397 ( -2.917 0.000 -3.046) 4.217 4.397 ( 2.917 0.000 -3.046) 4.217 4.693 ( -1.672 0.000 1.497) 2.244 4.693 ( 1.672 0.000 1.497) 2.244 4.773 ( -0.923 0.000 1.241) 1.547 4.773 ( 0.923 0.000 1.241) 1.547 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 12.905 9.323) 15.921 0.505 ( 0.000 10.804 11.331) 15.656 0.704 ( 0.000 7.515 -9.811) 12.358 0.792 ( 0.000 3.779 -13.687) 14.199 0.972 ( 0.000 21.773 18.173) 28.361 1.012 ( 0.000 2.846 6.484) 7.081 1.057 ( 0.000 2.754 3.430) 4.399 1.085 ( 0.000 4.171 -0.300) 4.182 1.163 ( 0.000 3.455 -2.885) 4.501 1.173 ( 0.000 7.010 6.024) 9.243 1.210 ( 0.000 -0.863 0.187) 0.883 1.214 ( 0.000 3.217 1.469) 3.536 1.262 ( 0.000 0.546 -0.353) 0.650 1.300 ( 0.000 3.629 -5.168) 6.314 1.323 ( 0.000 3.213 -1.945) 3.756 1.364 ( 0.000 9.503 -3.055) 9.982 1.454 ( 0.000 5.085 3.191) 6.004 1.459 ( 0.000 7.828 -1.574) 7.985 1.541 ( 0.000 13.470 -6.116) 14.793 1.638 ( 0.000 -3.568 -1.462) 3.856 1.738 ( 0.000 7.512 7.286) 10.465 1.802 ( 0.000 -2.033 -3.137) 3.738 1.842 ( 0.000 0.052 -6.408) 6.408 1.858 ( 0.000 0.625 -1.677) 1.790 1.932 ( 0.000 -0.160 0.729) 0.747 1.969 ( 0.000 2.796 -4.087) 4.952 2.052 ( 0.000 -0.656 0.091) 0.662 2.093 ( 0.000 -1.384 1.319) 1.912 2.124 ( 0.000 -0.714 -1.475) 1.639 2.134 ( 0.000 1.496 -8.897) 9.022 2.317 ( 0.000 8.100 7.977) 11.369 2.361 ( 0.000 0.538 -0.056) 0.541 2.362 ( 0.000 3.285 0.175) 3.290 2.408 ( 0.000 0.230 5.031) 5.036 2.447 ( 0.000 -5.858 -0.896) 5.926 2.478 ( 0.000 4.590 -6.151) 7.675 2.628 ( 0.000 -2.715 4.331) 5.111 2.644 ( 0.000 -0.444 2.505) 2.544 2.679 ( 0.000 -1.784 1.791) 2.528 2.686 ( 0.000 -4.463 0.195) 4.468 2.716 ( 0.000 -4.679 -1.287) 4.853 2.773 ( 0.000 -3.404 -2.891) 4.466 2.858 ( 0.000 -2.946 1.787) 3.446 2.870 ( 0.000 -1.951 0.383) 1.989 2.911 ( 0.000 1.865 -0.685) 1.987 2.936 ( 0.000 1.208 -0.170) 1.220 2.963 ( 0.000 5.160 0.349) 5.171 2.969 ( 0.000 2.855 0.185) 2.861 3.065 ( 0.000 2.982 0.827) 3.095 3.109 ( 0.000 4.196 1.118) 4.343 3.121 ( 0.000 5.153 -0.310) 5.162 3.122 ( 0.000 3.215 0.958) 3.354 3.159 ( 0.000 -0.471 0.327) 0.573 3.195 ( 0.000 -0.989 -3.463) 3.601 3.290 ( 0.000 7.245 1.661) 7.433 3.305 ( 0.000 1.711 -0.336) 1.743 3.309 ( 0.000 1.440 -1.502) 2.081 3.325 ( 0.000 5.577 -1.591) 5.800 3.367 ( 0.000 5.883 2.439) 6.368 3.372 ( 0.000 5.062 2.222) 5.528 3.373 ( 0.000 7.398 0.038) 7.398 3.424 ( 0.000 6.416 3.688) 7.400 3.455 ( 0.000 7.388 -2.241) 7.721 3.488 ( 0.000 9.536 1.582) 9.666 3.500 ( 0.000 0.506 -3.569) 3.605 3.540 ( 0.000 6.287 -2.942) 6.941 3.564 ( 0.000 -0.369 2.228) 2.259 3.626 ( 0.000 2.117 -4.104) 4.618 3.686 ( 0.000 -0.568 1.681) 1.775 3.721 ( 0.000 -1.031 -1.131) 1.530 3.814 ( 0.000 -0.246 4.194) 4.201 3.934 ( 0.000 0.459 -6.520) 6.536 3.936 ( 0.000 1.107 2.526) 2.758 4.011 ( 0.000 -1.507 -3.110) 3.456 4.085 ( 0.000 -3.099 0.251) 3.109 4.139 ( 0.000 -5.191 -3.701) 6.375 4.262 ( 0.000 -3.571 3.129) 4.748 4.307 ( 0.000 -5.079 5.455) 7.453 4.349 ( 0.000 0.742 -5.602) 5.651 4.393 ( 0.000 -3.638 6.765) 7.681 4.435 ( 0.000 -5.402 -6.226) 8.243 4.507 ( 0.000 -4.010 -3.828) 5.544 4.775 ( 0.000 -8.297 4.721) 9.546 4.824 ( 0.000 -11.047 1.730) 11.182 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 8.376 7.833 10.446) 15.512 0.593 ( 9.171 9.798 6.746) 15.020 0.747 ( 4.587 6.058 -7.441) 10.635 0.842 ( 4.775 4.163 -11.651) 13.262 0.928 ( -7.539 4.152 6.353) 10.697 0.999 ( -4.541 4.787 0.072) 6.598 1.010 ( -7.141 4.608 2.271) 8.797 1.053 ( 0.464 8.279 4.185) 9.289 1.136 ( 1.053 6.588 6.547) 9.347 1.169 ( 3.281 8.535 5.040) 10.441 1.200 ( -0.029 3.324 3.688) 4.965 1.253 ( -0.235 1.647 -1.148) 2.021 1.271 ( 0.157 2.290 -0.108) 2.298 1.332 ( 3.544 3.176 -1.827) 5.098 1.346 ( 2.617 3.454 -2.618) 5.063 1.383 ( 1.479 8.020 -0.785) 8.193 1.424 ( -2.032 6.272 3.229) 7.342 1.494 ( 2.497 9.070 -1.496) 9.525 1.557 ( 0.536 9.071 -9.121) 12.874 1.616 ( -2.217 0.636 -2.399) 3.328 1.706 ( -1.311 6.289 6.012) 8.799 1.810 ( -2.096 -1.172 -2.936) 3.793 1.842 ( 2.183 -1.584 -1.750) 3.215 1.872 ( 0.730 1.223 -2.798) 3.140 1.913 ( -3.472 -0.323 0.649) 3.547 1.956 ( -2.412 -0.685 -3.625) 4.408 2.000 ( -3.289 -0.493 1.264) 3.558 2.080 ( -1.910 1.921 -1.095) 2.922 2.088 ( -4.070 3.024 -3.142) 5.965 2.094 ( -2.333 0.423 -2.168) 3.213 2.181 ( -4.170 6.290 -0.551) 7.567 2.252 ( -6.862 6.591 -6.154) 11.332 2.405 ( 0.624 -0.154 4.389) 4.436 2.432 ( 1.686 -0.933 0.291) 1.949 2.507 ( 4.858 -1.783 2.414) 5.710 2.562 ( 2.446 -2.204 -1.783) 3.744 2.574 ( -2.367 0.233 6.306) 6.740 2.644 ( -1.410 -1.243 -0.031) 1.880 2.667 ( -0.062 -5.148 1.820) 5.461 2.714 ( 0.559 -3.450 0.024) 3.495 2.767 ( 1.225 -4.291 -1.198) 4.620 2.780 ( 4.443 -4.058 -1.149) 6.126 2.840 ( -1.397 -1.230 3.842) 4.270 2.892 ( 1.343 -2.876 -0.250) 3.184 2.909 ( 1.920 2.671 -0.045) 3.290 2.944 ( 0.465 3.229 -2.500) 4.110 2.971 ( 0.916 4.236 1.105) 4.473 2.988 ( 1.062 3.650 0.077) 3.802 3.055 ( -0.897 3.362 0.839) 3.580 3.088 ( -1.623 4.686 -0.812) 5.026 3.109 ( -1.238 3.578 0.626) 3.838 3.114 ( -0.902 3.620 0.290) 3.742 3.196 ( 2.988 -0.784 0.448) 3.121 3.234 ( 2.275 0.212 -2.928) 3.714 3.273 ( -0.637 4.024 0.769) 4.146 3.297 ( -1.490 3.569 -1.315) 4.085 3.328 ( 0.766 5.490 0.547) 5.570 3.339 ( 1.080 4.128 -0.099) 4.268 3.363 ( -0.152 7.467 1.105) 7.550 3.379 ( 0.482 6.396 0.133) 6.416 3.400 ( 1.335 2.913 2.327) 3.960 3.431 ( 1.194 5.730 0.132) 5.855 3.453 ( -1.512 7.546 -0.009) 7.696 3.472 ( -4.069 6.177 -1.890) 7.634 3.516 ( 4.360 6.386 -0.057) 7.733 3.547 ( 5.962 3.254 -2.517) 7.244 3.610 ( 3.324 0.115 2.611) 4.228 3.647 ( 1.503 0.470 0.248) 1.595 3.713 ( 2.169 -0.999 3.151) 3.954 3.750 ( 1.517 -0.908 0.007) 1.769 3.828 ( 1.567 -0.652 1.986) 2.612 3.853 ( -4.501 1.830 1.300) 5.030 3.963 ( -3.329 0.495 -3.701) 5.003 3.974 ( -1.114 0.116 -3.433) 3.611 4.027 ( -3.604 -1.184 -2.887) 4.767 4.045 ( -7.627 -3.804 -3.382) 9.169 4.288 ( -0.550 -4.325 3.828) 5.802 4.291 ( -1.426 -2.788 1.834) 3.629 4.310 ( 1.263 -2.313 1.085) 2.851 4.406 ( -2.700 -4.519 -5.168) 7.377 4.503 ( 7.028 -5.712 1.463) 9.174 4.557 ( 4.404 -5.425 -2.317) 7.362 4.743 ( -3.154 -7.844 3.133) 9.016 4.761 ( -5.462 -9.177 2.589) 10.989 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -5.734 5.955 6.646) 10.608 0.745 ( 5.734 5.955 6.646) 10.608 0.806 ( -6.057 5.170 4.299) 9.050 0.806 ( 6.057 5.170 4.299) 9.050 0.877 ( -5.136 4.713 -2.488) 7.401 0.877 ( 5.136 4.713 -2.488) 7.401 0.976 ( -5.885 3.123 -8.181) 10.550 0.976 ( 5.885 3.123 -8.181) 10.550 1.174 ( -1.941 2.891 5.094) 6.171 1.174 ( 1.941 2.891 5.094) 6.171 1.258 ( -0.687 2.281 -0.195) 2.390 1.258 ( 0.687 2.281 -0.195) 2.390 1.335 ( -7.703 9.210 7.406) 14.107 1.335 ( 7.703 9.210 7.406) 14.107 1.386 ( -1.757 5.929 0.324) 6.192 1.386 ( 1.757 5.929 0.324) 6.192 1.435 ( -5.999 8.384 -0.159) 10.310 1.435 ( 5.999 8.384 -0.159) 10.310 1.581 ( -2.547 6.328 -4.676) 8.270 1.581 ( 2.547 6.328 -4.676) 8.270 1.766 ( -6.240 2.208 -1.504) 6.788 1.766 ( 6.240 2.208 -1.504) 6.788 1.820 ( -0.805 -0.594 -2.378) 2.580 1.820 ( 0.805 -0.594 -2.378) 2.580 1.915 ( -1.730 -2.251 -0.202) 2.846 1.915 ( 1.730 -2.251 -0.202) 2.846 2.004 ( -2.842 1.790 -2.707) 4.314 2.004 ( 2.842 1.790 -2.707) 4.314 2.072 ( -0.269 3.311 -1.173) 3.523 2.072 ( 0.269 3.311 -1.173) 3.523 2.166 ( -2.098 5.943 -3.965) 7.446 2.166 ( 2.098 5.943 -3.965) 7.446 2.444 ( -2.650 0.316 2.949) 3.977 2.444 ( 2.650 0.316 2.949) 3.977 2.522 ( -1.201 -2.441 0.603) 2.787 2.522 ( 1.201 -2.441 0.603) 2.787 2.628 ( -1.499 -3.367 1.358) 3.928 2.628 ( 1.499 -3.367 1.358) 3.928 2.678 ( -1.981 -2.007 1.024) 3.000 2.678 ( 1.981 -2.007 1.024) 3.000 2.805 ( -1.429 -4.016 1.976) 4.698 2.805 ( 1.429 -4.016 1.976) 4.698 2.872 ( -3.264 -2.803 -1.364) 4.513 2.872 ( 3.264 -2.803 -1.364) 4.513 2.953 ( -1.641 2.096 0.156) 2.666 2.953 ( 1.641 2.096 0.156) 2.666 2.985 ( -1.760 4.926 -0.624) 5.268 2.985 ( 1.760 4.926 -0.624) 5.268 3.058 ( -1.661 3.934 0.587) 4.310 3.058 ( 1.661 3.934 0.587) 4.310 3.097 ( -0.375 3.291 0.361) 3.332 3.097 ( 0.375 3.291 0.361) 3.332 3.246 ( -2.144 1.254 0.036) 2.484 3.246 ( 2.144 1.254 0.036) 2.484 3.269 ( -1.325 2.525 -2.088) 3.534 3.269 ( 1.325 2.525 -2.088) 3.534 3.336 ( -0.517 5.980 1.177) 6.116 3.336 ( 0.517 5.980 1.177) 6.116 3.372 ( -0.859 8.235 0.202) 8.282 3.372 ( 0.859 8.235 0.202) 8.282 3.427 ( -1.001 6.416 -0.361) 6.503 3.427 ( 1.001 6.416 -0.361) 6.503 3.438 ( -0.560 4.130 -1.017) 4.290 3.438 ( 0.560 4.130 -1.017) 4.290 3.621 ( -4.936 1.831 3.421) 6.278 3.621 ( 4.936 1.831 3.421) 6.278 3.655 ( -1.294 0.924 1.263) 2.030 3.655 ( 1.294 0.924 1.263) 2.030 3.728 ( -3.373 -0.269 2.942) 4.484 3.728 ( 3.373 -0.269 2.942) 4.484 3.847 ( -7.656 0.616 -2.036) 7.946 3.847 ( 7.656 0.616 -2.036) 7.946 3.915 ( -6.083 -1.790 -0.815) 6.393 3.915 ( 6.083 -1.790 -0.815) 6.393 3.982 ( -2.375 0.566 -5.913) 6.397 3.982 ( 2.375 0.566 -5.913) 6.397 4.276 ( -0.108 -3.304 3.609) 4.895 4.276 ( 0.108 -3.304 3.609) 4.895 4.352 ( -2.753 -3.854 -2.998) 5.606 4.352 ( 2.753 -3.854 -2.998) 5.606 4.609 ( -2.407 -7.234 1.783) 7.829 4.609 ( 2.407 -7.234 1.783) 7.829 4.686 ( -0.784 -7.223 0.833) 7.313 4.686 ( 0.784 -7.223 0.833) 7.313 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 13.789 3.929) 14.338 0.779 ( 0.000 14.675 0.569) 14.686 0.885 ( 0.000 6.241 -8.682) 10.692 0.885 ( 0.000 9.209 -5.552) 10.753 1.116 ( 0.000 6.642 2.888) 7.243 1.133 ( 0.000 4.388 2.239) 4.926 1.191 ( 0.000 5.343 -0.552) 5.371 1.206 ( 0.000 5.227 -2.666) 5.867 1.226 ( 0.000 2.658 0.741) 2.760 1.252 ( 0.000 1.881 -1.798) 2.602 1.298 ( 0.000 4.977 4.691) 6.839 1.357 ( 0.000 7.606 4.169) 8.673 1.375 ( 0.000 4.766 -2.078) 5.199 1.428 ( 0.000 6.524 -1.483) 6.691 1.481 ( 0.000 12.103 7.933) 14.472 1.503 ( 0.000 2.782 3.126) 4.185 1.524 ( 0.000 6.598 2.542) 7.071 1.616 ( 0.000 0.642 5.507) 5.544 1.657 ( 0.000 1.861 -2.897) 3.443 1.690 ( 0.000 8.686 -2.876) 9.150 1.842 ( 0.000 3.007 -0.251) 3.018 1.857 ( 0.000 0.812 -2.727) 2.845 1.881 ( 0.000 0.224 1.297) 1.316 1.920 ( 0.000 5.900 -2.688) 6.484 2.000 ( 0.000 9.887 1.253) 9.966 2.025 ( 0.000 2.454 -1.073) 2.678 2.058 ( 0.000 2.667 3.095) 4.086 2.111 ( 0.000 5.993 -2.355) 6.439 2.172 ( 0.000 6.241 -5.247) 8.154 2.184 ( 0.000 0.598 -8.752) 8.773 2.297 ( 0.000 -1.754 -0.824) 1.938 2.307 ( 0.000 -5.439 -0.815) 5.500 2.415 ( 0.000 0.769 3.070) 3.165 2.470 ( 0.000 6.227 0.535) 6.250 2.496 ( 0.000 4.049 1.466) 4.306 2.503 ( 0.000 -6.866 -1.637) 7.059 2.544 ( 0.000 -5.007 1.910) 5.359 2.550 ( 0.000 -4.331 -0.651) 4.380 2.670 ( 0.000 1.755 1.241) 2.150 2.693 ( 0.000 0.792 -1.426) 1.631 2.714 ( 0.000 6.426 0.515) 6.447 2.724 ( 0.000 0.191 -0.969) 0.988 2.805 ( 0.000 -2.031 1.870) 2.761 2.811 ( 0.000 -1.565 1.171) 1.954 2.968 ( 0.000 2.446 1.732) 2.997 3.009 ( 0.000 3.402 -1.191) 3.604 3.023 ( 0.000 1.499 -0.646) 1.633 3.043 ( 0.000 2.157 -2.367) 3.202 3.111 ( 0.000 2.293 3.015) 3.788 3.157 ( 0.000 1.155 0.400) 1.222 3.165 ( 0.000 2.320 1.919) 3.011 3.192 ( 0.000 1.781 -0.008) 1.781 3.193 ( 0.000 2.065 1.294) 2.436 3.247 ( 0.000 4.859 -3.286) 5.865 3.323 ( 0.000 1.278 0.664) 1.441 3.335 ( 0.000 1.357 -1.335) 1.903 3.387 ( 0.000 1.314 3.202) 3.461 3.422 ( 0.000 3.282 0.951) 3.417 3.465 ( 0.000 5.340 0.109) 5.341 3.488 ( 0.000 0.463 -2.575) 2.616 3.540 ( 0.000 5.279 2.261) 5.743 3.541 ( 0.000 3.005 -0.761) 3.100 3.549 ( 0.000 2.369 -0.913) 2.539 3.561 ( 0.000 3.220 -0.586) 3.273 3.562 ( 0.000 3.498 1.388) 3.763 3.598 ( 0.000 1.244 0.259) 1.271 3.637 ( 0.000 -2.755 1.509) 3.142 3.650 ( 0.000 0.542 1.575) 1.665 3.683 ( 0.000 1.863 -0.545) 1.941 3.710 ( 0.000 4.983 -2.052) 5.389 3.823 ( 0.000 1.257 5.348) 5.493 3.938 ( 0.000 -2.749 -0.368) 2.774 3.967 ( 0.000 -3.769 -5.745) 6.871 3.969 ( 0.000 -2.165 -0.228) 2.177 4.013 ( 0.000 0.048 -2.044) 2.045 4.032 ( 0.000 -0.059 -4.875) 4.875 4.171 ( 0.000 -7.126 2.307) 7.490 4.180 ( 0.000 -4.335 1.783) 4.688 4.313 ( 0.000 -3.676 3.323) 4.956 4.328 ( 0.000 -2.820 -2.323) 3.653 4.333 ( 0.000 -2.672 -0.732) 2.771 4.398 ( 0.000 -6.117 -2.334) 6.547 4.593 ( 0.000 -8.295 3.696) 9.081 4.644 ( 0.000 -6.266 -0.717) 6.307 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 3.264 11.025 3.546) 12.032 0.845 ( 4.683 13.312 1.542) 14.196 0.909 ( 2.405 8.749 -3.986) 9.910 0.923 ( 3.631 4.882 -8.395) 10.368 1.065 ( -5.168 8.009 2.437) 9.839 1.099 ( -6.541 5.658 1.257) 8.740 1.106 ( -3.109 5.642 0.637) 6.473 1.166 ( -4.304 4.582 -4.288) 7.609 1.238 ( 1.168 5.290 1.903) 5.742 1.291 ( 2.378 2.162 -0.886) 3.334 1.304 ( -0.084 6.224 3.015) 6.916 1.345 ( -1.217 4.637 2.150) 5.254 1.386 ( 2.080 3.221 -0.166) 3.838 1.430 ( 0.423 5.669 -2.147) 6.077 1.494 ( -0.548 1.334 1.650) 2.191 1.509 ( 0.130 3.498 0.927) 3.621 1.546 ( 3.167 14.239 6.557) 15.993 1.614 ( 0.284 2.095 4.075) 4.591 1.662 ( 0.225 -1.045 0.897) 1.396 1.696 ( 0.415 6.060 -1.322) 6.216 1.814 ( -1.539 4.755 1.206) 5.141 1.852 ( -1.074 1.020 0.188) 1.493 1.873 ( -0.772 2.122 -0.216) 2.268 1.913 ( -4.160 -0.275 0.179) 4.173 1.949 ( 0.178 7.997 -0.607) 8.022 2.029 ( -0.956 10.184 -5.118) 11.438 2.063 ( 1.977 6.037 2.780) 6.934 2.144 ( 0.841 6.470 -2.315) 6.923 2.174 ( 2.057 5.339 -5.890) 8.211 2.187 ( -0.687 6.777 -4.421) 8.121 2.273 ( -2.600 1.012 0.594) 2.853 2.322 ( 0.608 -3.857 -3.316) 5.123 2.363 ( -3.222 0.336 1.883) 3.747 2.424 ( -1.680 4.584 -1.021) 4.988 2.468 ( -2.679 -6.372 -0.320) 6.920 2.520 ( -1.830 1.219 -3.233) 3.910 2.578 ( 3.291 -4.889 2.103) 6.258 2.597 ( 3.277 1.375 1.681) 3.931 2.659 ( 0.931 -0.764 1.835) 2.195 2.682 ( -0.741 -1.000 -0.911) 1.542 2.702 ( -0.429 2.969 1.237) 3.245 2.725 ( 0.061 -0.656 -1.214) 1.381 2.797 ( -0.849 -1.937 3.022) 3.689 2.816 ( -0.340 -3.073 1.235) 3.329 2.973 ( 1.357 2.672 1.765) 3.478 3.021 ( 0.844 3.030 -2.105) 3.785 3.060 ( 2.539 3.294 -0.113) 4.160 3.073 ( 1.946 3.628 -0.593) 4.160 3.109 ( -0.874 2.088 2.691) 3.516 3.150 ( 0.045 0.575 1.030) 1.181 3.159 ( -1.697 2.139 -0.225) 2.739 3.172 ( -0.499 1.950 0.154) 2.019 3.218 ( 1.663 2.400 0.336) 2.939 3.263 ( 2.050 2.854 -3.561) 5.003 3.317 ( -1.415 1.659 1.243) 2.510 3.341 ( 0.020 1.899 -0.993) 2.143 3.390 ( 1.163 0.085 2.151) 2.446 3.422 ( 1.063 2.711 0.893) 3.046 3.465 ( -0.982 3.025 -0.512) 3.221 3.482 ( -0.343 2.993 -0.669) 3.086 3.538 ( -0.255 4.287 1.934) 4.710 3.540 ( 0.296 3.073 0.448) 3.119 3.559 ( 0.891 1.135 -0.340) 1.482 3.569 ( 1.438 6.481 -1.173) 6.741 3.593 ( 2.219 -0.514 1.207) 2.577 3.621 ( 1.690 0.573 0.503) 1.854 3.658 ( 2.103 2.759 0.323) 3.484 3.662 ( 0.312 -0.465 -0.071) 0.565 3.676 ( 0.216 2.618 1.716) 3.138 3.728 ( 1.670 0.205 -1.767) 2.439 3.804 ( -1.674 -0.990 3.374) 3.894 3.890 ( -4.447 -2.988 -3.180) 6.230 3.960 ( 2.090 -1.647 -0.351) 2.684 3.987 ( -3.178 1.691 -2.193) 4.215 3.991 ( -2.272 2.679 -0.710) 3.584 4.016 ( 1.093 0.711 -4.023) 4.229 4.157 ( -0.340 -7.348 2.301) 7.707 4.198 ( -0.204 -5.903 -1.234) 6.034 4.283 ( -1.325 -1.109 1.337) 2.185 4.304 ( -1.368 -3.902 -1.045) 4.265 4.388 ( 3.687 -4.485 1.132) 5.916 4.422 ( 2.305 -6.929 -1.072) 7.381 4.567 ( -2.469 -8.125 2.477) 8.846 4.600 ( -4.238 -5.702 -0.235) 7.108 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -5.274 6.262 2.398) 8.531 0.884 ( 5.274 6.262 2.398) 8.531 0.944 ( -1.821 8.928 0.957) 9.162 0.944 ( 1.821 8.928 0.957) 9.162 1.018 ( -1.545 8.533 -2.582) 9.048 1.018 ( 1.545 8.533 -2.582) 9.048 1.075 ( -3.128 5.902 -4.633) 8.129 1.075 ( 3.128 5.902 -4.633) 8.129 1.274 ( -2.385 6.433 3.707) 7.798 1.274 ( 2.385 6.433 3.707) 7.798 1.325 ( -1.269 3.840 0.165) 4.048 1.325 ( 1.269 3.840 0.165) 4.048 1.440 ( -1.347 2.757 -2.092) 3.713 1.440 ( 1.347 2.757 -2.092) 3.713 1.478 ( -0.901 1.501 -0.023) 1.751 1.478 ( 0.901 1.501 -0.023) 1.751 1.609 ( -1.847 5.835 4.383) 7.528 1.609 ( 1.847 5.835 4.383) 7.528 1.681 ( -1.620 0.385 2.123) 2.698 1.681 ( 1.620 0.385 2.123) 2.698 1.825 ( -2.386 5.377 2.606) 6.435 1.825 ( 2.386 5.377 2.606) 6.435 1.853 ( -0.291 2.639 0.461) 2.695 1.853 ( 0.291 2.639 0.461) 2.695 1.989 ( -2.847 7.968 -3.463) 9.143 1.989 ( 2.847 7.968 -3.463) 9.143 2.118 ( -3.342 8.981 -0.955) 9.630 2.118 ( 3.342 8.981 -0.955) 9.630 2.193 ( -2.179 9.566 -1.760) 9.968 2.193 ( 2.179 9.566 -1.760) 9.968 2.263 ( -3.822 2.865 -3.402) 5.864 2.263 ( 3.822 2.865 -3.402) 5.864 2.391 ( -3.376 -6.243 -1.985) 7.369 2.391 ( 3.376 -6.243 -1.985) 7.369 2.460 ( -3.104 -0.094 -1.375) 3.396 2.460 ( 3.104 -0.094 -1.375) 3.396 2.617 ( -1.122 0.586 1.518) 1.977 2.617 ( 1.122 0.586 1.518) 1.977 2.690 ( -0.954 -0.075 1.996) 2.214 2.690 ( 0.954 -0.075 1.996) 2.214 2.710 ( -1.810 -1.893 -0.068) 2.620 2.710 ( 1.810 -1.893 -0.068) 2.620 2.794 ( -1.221 -3.784 1.887) 4.401 2.794 ( 1.221 -3.784 1.887) 4.401 3.013 ( -2.030 2.646 0.052) 3.336 3.013 ( 2.030 2.646 0.052) 3.336 3.081 ( -1.019 3.171 -0.171) 3.335 3.081 ( 1.019 3.171 -0.171) 3.335 3.121 ( -2.315 1.913 0.873) 3.127 3.121 ( 2.315 1.913 0.873) 3.127 3.157 ( -0.841 2.814 0.117) 2.940 3.157 ( 0.841 2.814 0.117) 2.940 3.270 ( -3.462 1.729 1.525) 4.160 3.270 ( 3.462 1.729 1.525) 4.160 3.311 ( -2.561 2.054 -2.878) 4.365 3.311 ( 2.561 2.054 -2.878) 4.365 3.427 ( -2.259 0.141 0.772) 2.392 3.427 ( 2.259 0.141 0.772) 2.392 3.466 ( -1.621 3.667 0.001) 4.010 3.466 ( 1.621 3.667 0.001) 4.010 3.539 ( -0.281 3.737 1.768) 4.143 3.539 ( 0.281 3.737 1.768) 4.143 3.582 ( -0.926 4.078 -0.652) 4.232 3.582 ( 0.926 4.078 -0.652) 4.232 3.628 ( -1.136 -0.066 0.349) 1.191 3.628 ( 1.136 -0.066 0.349) 1.191 3.665 ( -0.872 -0.496 0.211) 1.026 3.665 ( 0.872 -0.496 0.211) 1.026 3.722 ( -3.021 1.551 2.102) 3.994 3.722 ( 3.021 1.551 2.102) 3.994 3.815 ( -3.349 -4.142 -3.510) 6.379 3.815 ( 3.349 -4.142 -3.510) 6.379 3.954 ( -0.614 5.733 1.484) 5.954 3.954 ( 0.614 5.733 1.484) 5.954 4.005 ( -2.118 0.695 -2.934) 3.685 4.005 ( 2.118 0.695 -2.934) 3.685 4.170 ( -1.764 -6.826 -0.128) 7.052 4.170 ( 1.764 -6.826 -0.128) 7.052 4.282 ( -0.839 -2.284 -0.492) 2.483 4.282 ( 0.839 -2.284 -0.492) 2.483 4.450 ( -1.238 -6.968 1.814) 7.306 4.450 ( 1.238 -6.968 1.814) 7.306 4.534 ( -0.731 -6.352 -0.031) 6.394 4.534 ( 0.731 -6.352 -0.031) 6.394 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.000 9.113 0.361) 9.120 1.061 ( 0.000 7.957 -1.523) 8.101 1.065 ( 0.000 10.717 -1.419) 10.811 1.075 ( 0.000 13.136 -3.854) 13.689 1.238 ( 0.000 5.026 3.431) 6.086 1.263 ( 0.000 7.023 1.709) 7.229 1.269 ( 0.000 3.570 0.515) 3.607 1.297 ( 0.000 4.957 0.259) 4.964 1.326 ( 0.000 5.383 -2.722) 6.032 1.340 ( 0.000 4.494 -0.382) 4.510 1.393 ( 0.000 4.449 3.925) 5.933 1.476 ( 0.000 5.533 -3.155) 6.370 1.492 ( 0.000 1.885 1.989) 2.740 1.499 ( 0.000 3.428 1.064) 3.590 1.573 ( 0.000 6.780 -1.224) 6.890 1.583 ( 0.000 3.388 -1.254) 3.613 1.618 ( 0.000 4.047 3.854) 5.588 1.636 ( 0.000 0.574 1.480) 1.587 1.744 ( 0.000 1.631 0.959) 1.892 1.785 ( 0.000 0.938 2.917) 3.064 1.824 ( 0.000 -4.106 -1.863) 4.509 1.872 ( 0.000 -0.655 2.216) 2.311 1.877 ( 0.000 1.378 -1.739) 2.219 1.946 ( 0.000 -1.278 -3.792) 4.001 1.997 ( 0.000 -6.961 0.919) 7.021 2.046 ( 0.000 -5.954 -4.555) 7.496 2.155 ( 0.000 7.135 6.363) 9.561 2.233 ( 0.000 -2.809 -0.694) 2.894 2.258 ( 0.000 -5.672 -0.197) 5.675 2.278 ( 0.000 1.227 2.851) 3.104 2.304 ( 0.000 1.365 2.297) 2.672 2.378 ( 0.000 7.609 -8.479) 11.393 2.412 ( 0.000 8.402 -0.204) 8.404 2.415 ( 0.000 9.639 -3.514) 10.259 2.488 ( 0.000 3.414 2.685) 4.343 2.528 ( 0.000 3.058 -0.075) 3.059 2.585 ( 0.000 2.673 -1.409) 3.022 2.595 ( 0.000 3.556 -0.834) 3.653 2.681 ( 0.000 -2.356 -0.041) 2.356 2.685 ( 0.000 -0.929 0.635) 1.126 2.712 ( 0.000 -1.995 -2.987) 3.591 2.726 ( 0.000 -1.296 -2.680) 2.977 2.845 ( 0.000 1.474 1.841) 2.358 2.848 ( 0.000 2.732 2.988) 4.049 2.990 ( 0.000 0.328 2.758) 2.778 3.045 ( 0.000 -0.130 -0.917) 0.926 3.047 ( 0.000 1.979 0.175) 1.987 3.081 ( 0.000 2.274 -3.155) 3.889 3.175 ( 0.000 2.878 1.686) 3.335 3.176 ( 0.000 1.500 0.777) 1.690 3.220 ( 0.000 4.300 1.223) 4.470 3.232 ( 0.000 1.826 -0.983) 2.074 3.240 ( 0.000 2.338 3.726) 4.399 3.333 ( 0.000 3.023 -1.195) 3.251 3.364 ( 0.000 2.533 1.059) 2.745 3.366 ( 0.000 1.754 -0.768) 1.915 3.410 ( 0.000 1.150 2.534) 2.782 3.449 ( 0.000 -0.307 1.407) 1.440 3.490 ( 0.000 -2.115 -0.007) 2.115 3.496 ( 0.000 -0.007 -2.039) 2.039 3.536 ( 0.000 -0.465 0.513) 0.692 3.538 ( 0.000 -1.287 0.012) 1.287 3.563 ( 0.000 -1.683 0.146) 1.689 3.569 ( 0.000 -3.525 1.388) 3.788 3.591 ( 0.000 -1.488 1.112) 1.858 3.612 ( 0.000 0.894 -0.859) 1.240 3.623 ( 0.000 1.299 -1.747) 2.177 3.623 ( 0.000 0.353 -1.066) 1.123 3.757 ( 0.000 1.737 2.593) 3.121 3.803 ( 0.000 0.453 -0.351) 0.573 3.827 ( 0.000 -4.241 -1.147) 4.394 3.830 ( 0.000 0.101 -1.539) 1.543 3.911 ( 0.000 0.406 -0.756) 0.858 3.926 ( 0.000 -2.268 -1.364) 2.647 4.000 ( 0.000 -3.159 2.502) 4.029 4.041 ( 0.000 -5.300 0.198) 5.304 4.088 ( 0.000 0.897 -3.009) 3.140 4.119 ( 0.000 -1.056 -4.609) 4.728 4.249 ( 0.000 -4.883 0.733) 4.937 4.266 ( 0.000 -1.330 -0.623) 1.469 4.302 ( 0.000 -1.413 2.165) 2.586 4.323 ( 0.000 0.830 0.115) 0.838 4.455 ( 0.000 -5.045 5.125) 7.192 4.540 ( 0.000 -4.555 -2.674) 5.282 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.386 9.339 0.166) 9.348 1.042 ( -0.516 7.526 -3.377) 8.264 1.094 ( 2.382 8.773 -0.175) 9.093 1.111 ( 1.873 11.077 -1.536) 11.339 1.180 ( -4.195 4.221 2.721) 6.544 1.241 ( -3.019 5.466 -0.877) 6.306 1.259 ( -1.298 7.660 -0.709) 7.802 1.265 ( -2.386 6.411 -1.995) 7.125 1.348 ( 1.279 3.978 1.980) 4.624 1.360 ( 3.588 5.463 -0.167) 6.538 1.404 ( 0.484 4.587 2.336) 5.170 1.452 ( -1.419 4.416 0.465) 4.662 1.489 ( -1.355 5.686 1.046) 5.938 1.502 ( 0.124 1.548 0.483) 1.626 1.552 ( -2.114 2.861 0.053) 3.558 1.568 ( -1.206 6.427 -2.515) 7.007 1.614 ( -0.196 0.470 3.241) 3.281 1.659 ( 2.105 2.153 1.789) 3.502 1.691 ( -4.045 -0.163 3.820) 5.566 1.759 ( -2.367 1.700 1.590) 3.320 1.835 ( 0.989 -1.937 -1.285) 2.526 1.874 ( 0.950 0.335 -0.588) 1.166 1.903 ( 0.528 0.584 -1.048) 1.311 1.923 ( -1.710 0.355 -2.125) 2.751 2.022 ( 2.139 -6.602 -1.732) 7.152 2.043 ( 1.076 -3.492 -3.212) 4.865 2.210 ( -1.311 -3.944 1.523) 4.426 2.213 ( 3.556 3.649 5.194) 7.276 2.262 ( 1.135 -2.305 -1.605) 3.029 2.327 ( 1.914 3.376 -0.337) 3.895 2.335 ( 2.542 -0.321 0.108) 2.565 2.357 ( 0.302 10.653 -3.765) 11.303 2.437 ( 0.099 4.730 -0.185) 4.734 2.443 ( 2.438 10.566 -0.366) 10.849 2.468 ( 0.010 3.907 0.738) 3.976 2.538 ( 0.860 2.264 -0.122) 2.425 2.567 ( -0.980 3.853 -0.748) 4.046 2.630 ( 1.715 0.746 -1.661) 2.501 2.657 ( -2.007 -5.071 -0.378) 5.467 2.678 ( -2.858 1.413 -1.636) 3.584 2.686 ( -0.045 1.778 0.864) 1.977 2.731 ( 0.365 1.226 -3.386) 3.620 2.803 ( -2.954 1.936 3.363) 4.877 2.822 ( -1.870 1.584 1.348) 2.797 3.002 ( 1.428 0.181 2.479) 2.867 3.052 ( 0.508 -0.027 -1.821) 1.891 3.090 ( 2.725 0.046 -0.034) 2.725 3.110 ( 1.927 -0.341 -1.311) 2.356 3.154 ( -3.165 2.193 2.432) 4.554 3.175 ( -2.153 2.516 0.696) 3.384 3.195 ( 0.356 1.612 -0.780) 1.826 3.206 ( 0.995 2.090 -0.241) 2.327 3.272 ( 1.490 2.542 1.504) 3.309 3.316 ( -1.368 1.658 -0.737) 2.272 3.364 ( -0.447 2.576 2.915) 3.916 3.389 ( -1.807 1.667 1.098) 2.692 3.392 ( 2.136 1.429 0.012) 2.570 3.446 ( -1.002 0.744 -1.381) 1.862 3.484 ( 0.166 -0.685 0.914) 1.154 3.507 ( 0.264 -0.918 -0.557) 1.106 3.522 ( 0.008 -3.622 0.493) 3.656 3.530 ( -0.695 -1.106 -0.325) 1.346 3.564 ( 0.438 -1.314 2.073) 2.493 3.575 ( -0.082 -0.568 0.539) 0.787 3.600 ( 0.439 -0.709 -0.335) 0.899 3.614 ( 0.928 -1.007 2.193) 2.585 3.647 ( 2.801 0.392 -3.023) 4.140 3.676 ( 3.099 -0.570 -1.792) 3.625 3.747 ( -0.663 1.960 1.683) 2.667 3.786 ( -1.491 -0.407 0.455) 1.611 3.797 ( -2.366 1.700 -1.655) 3.350 3.809 ( -1.952 -2.865 -1.393) 3.736 3.934 ( 2.225 -1.431 0.161) 2.650 3.962 ( 2.825 -2.144 -2.456) 4.314 4.021 ( -0.715 -3.390 1.400) 3.737 4.035 ( 1.665 -3.082 1.142) 3.684 4.084 ( -1.388 2.411 -2.459) 3.713 4.096 ( -1.185 -2.198 -3.607) 4.387 4.235 ( -0.994 -4.189 0.290) 4.316 4.249 ( -1.403 -1.941 -0.800) 2.525 4.318 ( 1.509 -1.854 2.944) 3.793 4.351 ( 2.201 0.336 0.534) 2.290 4.434 ( -1.679 -4.641 3.942) 6.316 4.512 ( -2.904 -3.615 -2.659) 5.345 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.808 7.057 -0.196) 7.288 1.021 ( 1.808 7.057 -0.196) 7.288 1.132 ( -0.831 8.614 -0.055) 8.654 1.132 ( 0.831 8.614 -0.055) 8.654 1.155 ( -3.109 4.971 -2.717) 6.463 1.155 ( 3.109 4.971 -2.717) 6.463 1.249 ( -0.381 9.642 -0.048) 9.649 1.249 ( 0.381 9.642 -0.048) 9.649 1.385 ( -2.382 2.462 1.985) 3.959 1.385 ( 2.382 2.462 1.985) 3.959 1.429 ( -2.862 6.584 -0.762) 7.220 1.429 ( 2.862 6.584 -0.762) 7.220 1.474 ( -1.863 2.334 1.524) 3.353 1.474 ( 1.863 2.334 1.524) 3.353 1.541 ( -1.259 4.835 -0.671) 5.041 1.541 ( 1.259 4.835 -0.671) 5.041 1.632 ( -2.201 0.178 4.326) 4.857 1.632 ( 2.201 0.178 4.326) 4.857 1.709 ( -2.943 1.632 1.395) 3.643 1.709 ( 2.943 1.632 1.395) 3.643 1.865 ( -2.104 0.226 -2.424) 3.218 1.865 ( 2.104 0.226 -2.424) 3.218 1.904 ( -1.199 -0.092 -0.547) 1.321 1.904 ( 1.199 -0.092 -0.547) 1.321 2.057 ( -1.250 -2.743 -2.466) 3.894 2.057 ( 1.250 -2.743 -2.466) 3.894 2.210 ( -2.409 -7.301 -0.614) 7.713 2.210 ( 2.409 -7.301 -0.614) 7.713 2.324 ( -3.996 8.529 0.973) 9.469 2.324 ( 3.996 8.529 0.973) 9.469 2.357 ( -1.477 7.727 0.456) 7.880 2.357 ( 1.477 7.727 0.456) 7.880 2.456 ( -1.945 -2.017 1.440) 3.151 2.456 ( 1.945 -2.017 1.440) 3.151 2.508 ( -3.999 11.596 -2.076) 12.441 2.508 ( 3.999 11.596 -2.076) 12.441 2.596 ( -2.822 2.409 -1.380) 3.959 2.596 ( 2.822 2.409 -1.380) 3.959 2.637 ( -0.692 -4.058 0.175) 4.120 2.637 ( 0.692 -4.058 0.175) 4.120 2.727 ( -2.225 2.513 0.130) 3.359 2.727 ( 2.225 2.513 0.130) 3.359 2.784 ( -1.689 1.155 0.297) 2.068 2.784 ( 1.689 1.155 0.297) 2.068 3.044 ( -2.485 0.486 1.572) 2.980 3.044 ( 2.485 0.486 1.572) 2.980 3.099 ( -0.807 -0.766 -1.573) 1.927 3.099 ( 0.807 -0.766 -1.573) 1.927 3.146 ( -0.585 0.383 0.880) 1.124 3.146 ( 0.585 0.383 0.880) 1.124 3.215 ( -0.613 2.513 0.012) 2.586 3.215 ( 0.613 2.513 0.012) 2.586 3.302 ( -1.027 1.000 1.263) 1.911 3.302 ( 1.027 1.000 1.263) 1.911 3.358 ( -1.603 2.274 0.551) 2.836 3.358 ( 1.603 2.274 0.551) 2.836 3.421 ( -1.215 0.364 -1.250) 1.781 3.421 ( 1.215 0.364 -1.250) 1.781 3.500 ( -0.685 -0.028 -0.005) 0.685 3.500 ( 0.685 -0.028 -0.005) 0.685 3.525 ( -0.663 -3.274 0.658) 3.404 3.525 ( 0.663 -3.274 0.658) 3.404 3.571 ( -0.200 -0.421 2.311) 2.357 3.571 ( 0.200 -0.421 2.311) 2.357 3.613 ( -0.675 -0.962 0.453) 1.260 3.613 ( 0.675 -0.962 0.453) 1.260 3.698 ( -1.768 -0.764 -3.217) 3.749 3.698 ( 1.768 -0.764 -3.217) 3.749 3.754 ( -1.725 0.510 1.011) 2.064 3.754 ( 1.725 0.510 1.011) 2.064 3.776 ( -0.630 0.707 -0.890) 1.300 3.776 ( 0.630 0.707 -0.890) 1.300 3.980 ( -2.620 -3.358 0.709) 4.318 3.980 ( 2.620 -3.358 0.709) 4.318 4.021 ( -3.439 -1.540 -3.426) 5.093 4.021 ( 3.439 -1.540 -3.426) 5.093 4.083 ( -1.472 0.753 0.384) 1.697 4.083 ( 1.472 0.753 0.384) 1.697 4.228 ( -0.487 -3.343 -0.563) 3.425 4.228 ( 0.487 -3.343 -0.563) 3.425 4.353 ( -1.982 -2.212 4.095) 5.059 4.353 ( 1.982 -2.212 4.095) 5.059 4.448 ( -3.354 -2.414 -1.783) 4.501 4.448 ( 3.354 -2.414 -1.783) 4.501 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 6.668 3.496) 7.529 1.215 ( 0.000 7.259 0.830) 7.306 1.258 ( 0.000 7.317 -0.757) 7.356 1.292 ( 0.000 6.866 -4.403) 8.157 1.295 ( 0.000 1.650 4.368) 4.670 1.341 ( 0.000 2.573 1.381) 2.920 1.369 ( 0.000 0.932 3.250) 3.381 1.408 ( 0.000 4.702 -0.802) 4.770 1.411 ( 0.000 3.063 -2.851) 4.184 1.447 ( 0.000 7.119 -1.992) 7.393 1.478 ( 0.000 3.855 2.012) 4.349 1.528 ( 0.000 0.661 -0.892) 1.110 1.560 ( 0.000 2.976 -1.132) 3.184 1.580 ( 0.000 1.179 0.451) 1.262 1.635 ( 0.000 7.387 -0.127) 7.388 1.667 ( 0.000 4.062 -1.157) 4.223 1.675 ( 0.000 -5.568 -0.214) 5.572 1.705 ( 0.000 -2.885 -1.332) 3.178 1.753 ( 0.000 3.961 0.272) 3.970 1.765 ( 0.000 3.893 -1.270) 4.095 1.815 ( 0.000 1.479 4.280) 4.529 1.847 ( 0.000 -2.866 -0.826) 2.982 1.883 ( 0.000 1.909 -1.014) 2.161 1.923 ( 0.000 3.502 -3.725) 5.113 1.945 ( 0.000 -0.949 -1.155) 1.495 1.966 ( 0.000 0.546 -0.897) 1.050 2.084 ( 0.000 -3.593 1.122) 3.764 2.110 ( 0.000 -4.416 -0.305) 4.427 2.169 ( 0.000 -2.012 3.112) 3.706 2.220 ( 0.000 -3.286 0.263) 3.296 2.421 ( 0.000 -0.095 3.838) 3.839 2.447 ( 0.000 -4.629 4.326) 6.336 2.454 ( 0.000 -5.700 -0.332) 5.710 2.502 ( 0.000 -2.333 0.808) 2.468 2.543 ( 0.000 -2.576 -2.579) 3.645 2.545 ( 0.000 -5.910 -4.643) 7.516 2.588 ( 0.000 -2.507 0.509) 2.558 2.589 ( 0.000 -2.127 1.082) 2.386 2.640 ( 0.000 -2.527 -0.313) 2.547 2.683 ( 0.000 1.323 -2.786) 3.084 2.786 ( 0.000 8.178 2.271) 8.487 2.840 ( 0.000 12.461 -3.181) 12.861 2.893 ( 0.000 6.214 -0.875) 6.275 2.900 ( 0.000 7.399 -0.611) 7.424 3.004 ( 0.000 1.145 1.635) 1.996 3.024 ( 0.000 -0.736 -0.734) 1.040 3.126 ( 0.000 4.352 0.439) 4.374 3.144 ( 0.000 3.624 -1.480) 3.914 3.193 ( 0.000 -0.508 1.103) 1.214 3.210 ( 0.000 0.429 -0.867) 0.967 3.267 ( 0.000 0.822 1.029) 1.317 3.279 ( 0.000 3.815 0.338) 3.830 3.350 ( 0.000 5.827 2.369) 6.290 3.358 ( 0.000 -0.223 2.127) 2.139 3.404 ( 0.000 0.430 2.971) 3.002 3.411 ( 0.000 2.370 -0.256) 2.384 3.433 ( 0.000 0.964 -0.910) 1.326 3.441 ( 0.000 0.049 0.098) 0.109 3.464 ( 0.000 2.052 1.753) 2.699 3.489 ( 0.000 -1.520 -0.189) 1.531 3.521 ( 0.000 -0.545 -0.189) 0.577 3.529 ( 0.000 -0.132 1.217) 1.224 3.531 ( 0.000 0.950 -1.491) 1.768 3.559 ( 0.000 1.213 -0.571) 1.341 3.571 ( 0.000 -0.555 0.429) 0.701 3.602 ( 0.000 -2.357 -2.919) 3.752 3.623 ( 0.000 -0.431 -0.710) 0.831 3.643 ( 0.000 1.427 -1.456) 2.038 3.747 ( 0.000 -1.950 3.717) 4.198 3.751 ( 0.000 -2.258 0.031) 2.258 3.764 ( 0.000 -2.369 0.023) 2.369 3.848 ( 0.000 -0.526 -4.789) 4.817 3.870 ( 0.000 -3.352 0.377) 3.373 3.906 ( 0.000 -2.280 -2.621) 3.474 3.915 ( 0.000 -4.030 1.776) 4.404 3.943 ( 0.000 -4.220 -0.711) 4.279 4.055 ( 0.000 -2.729 0.667) 2.809 4.091 ( 0.000 -1.981 -3.191) 3.755 4.164 ( 0.000 -3.067 3.508) 4.660 4.225 ( 0.000 -3.052 -1.835) 3.561 4.309 ( 0.000 0.734 1.657) 1.812 4.337 ( 0.000 0.116 -0.747) 0.756 4.385 ( 0.000 -1.858 3.743) 4.179 4.449 ( 0.000 -4.005 -2.056) 4.502 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.105 6.585 1.731) 6.898 1.209 ( -2.487 7.423 -1.611) 7.992 1.245 ( -1.150 4.047 1.916) 4.623 1.263 ( 0.396 6.353 1.269) 6.491 1.291 ( -1.590 2.770 -1.907) 3.720 1.310 ( -2.547 5.039 -1.901) 5.958 1.366 ( 0.441 1.661 4.343) 4.671 1.397 ( 1.484 4.564 0.818) 4.868 1.439 ( -1.004 4.835 1.868) 5.280 1.464 ( 0.943 4.515 0.068) 4.613 1.490 ( -1.090 2.774 -1.110) 3.180 1.515 ( -1.735 0.780 -2.208) 2.914 1.553 ( 1.416 3.722 1.554) 4.274 1.578 ( 1.106 1.215 3.269) 3.658 1.622 ( -0.946 4.852 -1.076) 5.059 1.643 ( 0.448 1.647 0.690) 1.841 1.682 ( -0.328 0.958 -0.670) 1.215 1.700 ( -0.729 3.946 -1.868) 4.426 1.744 ( -0.690 2.894 -1.447) 3.308 1.788 ( 1.012 1.650 -0.142) 1.941 1.810 ( -0.851 1.211 -2.960) 3.309 1.827 ( -1.493 -1.875 -0.830) 2.536 1.870 ( -0.866 -2.120 -0.861) 2.447 1.901 ( -1.182 -0.517 -4.193) 4.387 1.994 ( 3.313 2.940 1.041) 4.550 2.010 ( 3.085 1.918 -1.383) 3.886 2.109 ( 2.557 -1.578 0.918) 3.142 2.138 ( 1.175 -2.645 -0.523) 2.941 2.193 ( 3.042 -5.508 2.251) 6.683 2.215 ( 0.634 -5.002 1.187) 5.180 2.371 ( -3.194 -7.931 4.948) 9.878 2.428 ( -4.425 -8.833 2.792) 10.266 2.479 ( 2.051 0.889 0.039) 2.236 2.497 ( 1.751 -0.321 1.741) 2.490 2.550 ( -0.806 0.704 -2.534) 2.751 2.558 ( 1.091 -1.359 -2.149) 2.767 2.609 ( 2.413 -1.645 0.256) 2.932 2.623 ( 2.366 -1.504 -1.224) 3.059 2.655 ( 1.937 -2.224 1.163) 3.170 2.697 ( 0.741 -2.951 -1.452) 3.372 2.801 ( 1.192 8.777 0.588) 8.877 2.834 ( -0.907 8.449 -1.958) 8.720 2.880 ( -1.093 8.357 -0.669) 8.455 2.886 ( -0.385 8.497 -1.501) 8.637 3.014 ( 0.956 1.341 0.959) 1.906 3.034 ( 0.838 -0.589 -1.102) 1.504 3.109 ( -1.789 2.077 0.598) 2.805 3.123 ( -2.097 2.157 -0.724) 3.095 3.184 ( -1.773 0.397 2.233) 2.879 3.219 ( -1.465 1.681 0.476) 2.280 3.221 ( 0.360 0.064 -0.781) 0.863 3.246 ( -3.614 3.207 -2.345) 5.371 3.328 ( -0.015 3.066 2.417) 3.905 3.366 ( -0.641 3.532 0.463) 3.620 3.407 ( -0.240 1.512 2.962) 3.334 3.415 ( -0.104 1.976 0.774) 2.124 3.436 ( -0.245 0.854 0.473) 1.006 3.442 ( 0.539 -1.103 0.663) 1.395 3.472 ( 0.999 0.649 0.782) 1.425 3.480 ( -0.554 -0.276 0.072) 0.623 3.509 ( -0.715 0.649 0.320) 1.017 3.525 ( -0.759 0.073 -0.003) 0.762 3.539 ( 0.898 -0.148 -1.112) 1.437 3.563 ( -0.060 -0.146 -0.925) 0.938 3.591 ( 1.658 -0.452 1.145) 2.065 3.611 ( 0.005 -0.441 0.356) 0.567 3.631 ( 1.554 -1.415 -2.564) 3.315 3.656 ( 0.844 -0.791 -2.655) 2.896 3.743 ( -0.467 -1.343 1.314) 1.936 3.746 ( -0.036 -1.883 2.221) 2.912 3.763 ( -0.186 -1.957 0.080) 1.967 3.804 ( -2.457 -1.474 -2.042) 3.518 3.888 ( 0.828 -2.403 0.172) 2.547 3.913 ( 0.365 -3.902 -1.568) 4.221 3.944 ( 0.548 -3.251 -1.160) 3.495 3.954 ( 2.001 -4.600 -1.722) 5.303 4.064 ( 1.172 -1.789 0.812) 2.288 4.088 ( 0.001 -1.191 -2.070) 2.389 4.155 ( -0.710 -2.876 2.791) 4.070 4.204 ( -2.084 -2.943 -1.408) 3.871 4.317 ( 0.783 0.568 2.324) 2.517 4.354 ( 0.903 -0.368 -0.148) 0.986 4.375 ( -0.201 -1.365 2.576) 2.922 4.439 ( -1.211 -3.351 -2.210) 4.193 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -1.473 6.260 -0.325) 6.439 1.162 ( 1.473 6.260 -0.325) 6.439 1.246 ( -1.436 4.258 -1.138) 4.635 1.246 ( 1.436 4.258 -1.138) 4.635 1.286 ( -1.386 5.829 1.220) 6.115 1.286 ( 1.386 5.829 1.220) 6.115 1.391 ( -2.292 2.425 3.575) 4.890 1.391 ( 2.292 2.425 3.575) 4.890 1.440 ( -2.415 4.166 -0.582) 4.851 1.440 ( 2.415 4.166 -0.582) 4.851 1.486 ( -1.237 2.269 0.076) 2.586 1.486 ( 1.237 2.269 0.076) 2.586 1.598 ( -1.846 1.988 2.231) 3.512 1.598 ( 1.846 1.988 2.231) 3.512 1.626 ( -2.786 4.500 1.618) 5.534 1.626 ( 2.786 4.500 1.618) 5.534 1.680 ( -0.932 5.365 -0.655) 5.485 1.680 ( 0.932 5.365 -0.655) 5.485 1.761 ( -2.176 2.562 -2.010) 3.916 1.761 ( 2.176 2.562 -2.010) 3.916 1.827 ( -0.403 -2.639 -5.278) 5.915 1.827 ( 0.403 -2.639 -5.278) 5.915 1.857 ( -1.912 -2.015 -3.082) 4.149 1.857 ( 1.912 -2.015 -3.082) 4.149 2.050 ( -0.648 2.273 1.071) 2.595 2.050 ( 0.648 2.273 1.071) 2.595 2.124 ( -0.905 0.714 0.115) 1.159 2.124 ( 0.905 0.714 0.115) 1.159 2.254 ( -1.326 -8.615 1.826) 8.906 2.254 ( 1.326 -8.615 1.826) 8.906 2.344 ( -2.771 -8.367 3.881) 9.631 2.344 ( 2.771 -8.367 3.881) 9.631 2.504 ( -1.819 0.987 1.101) 2.344 2.504 ( 1.819 0.987 1.101) 2.344 2.559 ( -1.392 0.371 -2.382) 2.784 2.559 ( 1.392 0.371 -2.382) 2.784 2.651 ( -1.227 -0.060 0.289) 1.262 2.651 ( 1.227 -0.060 0.289) 1.262 2.685 ( -2.178 -2.928 -0.048) 3.650 2.685 ( 2.178 -2.928 -0.048) 3.650 2.816 ( -0.733 4.577 -0.647) 4.680 2.816 ( 0.733 4.577 -0.647) 4.680 2.879 ( -0.715 12.660 -1.238) 12.741 2.879 ( 0.715 12.660 -1.238) 12.741 3.047 ( -2.409 0.271 0.906) 2.588 3.047 ( 2.409 0.271 0.906) 2.588 3.074 ( -2.242 -0.719 -1.033) 2.571 3.074 ( 2.242 -0.719 -1.033) 2.571 3.179 ( -2.019 2.988 0.274) 3.617 3.179 ( 2.019 2.988 0.274) 3.617 3.224 ( -0.342 -0.228 -1.006) 1.086 3.224 ( 0.342 -0.228 -1.006) 1.086 3.347 ( -1.496 3.517 0.506) 3.856 3.347 ( 1.496 3.517 0.506) 3.856 3.406 ( -0.789 2.359 2.838) 3.774 3.406 ( 0.789 2.359 2.838) 3.774 3.435 ( -0.184 0.359 -0.116) 0.419 3.435 ( 0.184 0.359 -0.116) 0.419 3.484 ( -0.840 -0.907 0.443) 1.313 3.484 ( 0.840 -0.907 0.443) 1.313 3.509 ( -0.929 0.635 0.459) 1.215 3.509 ( 0.929 0.635 0.459) 1.215 3.556 ( -0.701 -0.589 -1.067) 1.406 3.556 ( 0.701 -0.589 -1.067) 1.406 3.608 ( -0.337 -0.115 1.192) 1.244 3.608 ( 0.337 -0.115 1.192) 1.243 3.658 ( -0.900 -2.254 -2.741) 3.661 3.658 ( 0.900 -2.254 -2.741) 3.661 3.743 ( -0.445 -1.167 1.484) 1.940 3.743 ( 0.445 -1.167 1.484) 1.940 3.770 ( -1.262 -1.298 -0.561) 1.895 3.770 ( 1.262 -1.298 -0.561) 1.895 3.905 ( -0.948 -3.456 0.230) 3.591 3.905 ( 0.948 -3.456 0.230) 3.591 3.961 ( -0.916 -4.072 -2.938) 5.105 3.961 ( 0.916 -4.072 -2.938) 5.105 4.089 ( -0.750 -0.655 0.421) 1.081 4.089 ( 0.750 -0.655 0.421) 1.081 4.161 ( -1.914 -3.002 0.151) 3.564 4.161 ( 1.914 -3.002 0.151) 3.564 4.338 ( -1.428 0.030 3.160) 3.468 4.338 ( 1.428 0.030 3.160) 3.468 4.406 ( -2.191 -1.961 -1.900) 3.501 4.406 ( 2.191 -1.961 -1.900) 3.501 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 3.020 2.468) 3.900 1.324 ( 0.000 1.245 0.219) 1.264 1.331 ( 0.000 -1.900 -0.772) 2.051 1.345 ( 0.000 -1.018 0.084) 1.021 1.360 ( 0.000 6.041 0.949) 6.115 1.370 ( 0.000 3.600 1.419) 3.870 1.403 ( 0.000 4.102 2.150) 4.631 1.464 ( 0.000 1.627 -1.578) 2.267 1.474 ( 0.000 0.783 -1.413) 1.616 1.491 ( 0.000 -3.254 -2.679) 4.215 1.516 ( 0.000 -1.310 2.518) 2.839 1.566 ( 0.000 -0.006 1.423) 1.423 1.578 ( 0.000 -0.207 -0.202) 0.289 1.581 ( 0.000 -0.897 -4.211) 4.306 1.624 ( 0.000 -0.689 0.172) 0.711 1.625 ( 0.000 1.382 0.242) 1.403 1.678 ( 0.000 -2.319 -2.713) 3.569 1.686 ( 0.000 -1.590 -2.608) 3.054 1.831 ( 0.000 1.219 0.628) 1.371 1.832 ( 0.000 1.721 2.584) 3.105 1.857 ( 0.000 3.848 1.096) 4.001 1.872 ( 0.000 2.829 -0.297) 2.845 1.999 ( 0.000 7.524 0.126) 7.525 2.001 ( 0.000 8.739 0.365) 8.747 2.032 ( 0.000 6.710 -0.001) 6.710 2.034 ( 0.000 5.157 -0.715) 5.206 2.090 ( 0.000 1.895 1.637) 2.504 2.112 ( 0.000 1.715 -0.071) 1.717 2.184 ( 0.000 -0.039 1.638) 1.639 2.213 ( 0.000 -0.666 -1.053) 1.246 2.238 ( 0.000 -7.820 3.281) 8.480 2.264 ( 0.000 -9.559 1.884) 9.743 2.331 ( 0.000 -7.807 -3.395) 8.513 2.342 ( 0.000 -6.884 -2.880) 7.463 2.457 ( 0.000 -4.094 0.888) 4.189 2.465 ( 0.000 -3.516 -0.101) 3.517 2.488 ( 0.000 -2.890 -0.283) 2.903 2.507 ( 0.000 -4.221 -1.028) 4.344 2.616 ( 0.000 -1.704 -0.133) 1.710 2.630 ( 0.000 -3.417 -1.476) 3.722 2.970 ( 0.000 8.025 3.653) 8.817 3.017 ( 0.000 0.159 0.219) 0.270 3.024 ( 0.000 1.062 0.473) 1.162 3.051 ( 0.000 7.306 -1.480) 7.454 3.102 ( 0.000 0.600 1.860) 1.955 3.104 ( 0.000 10.513 1.484) 10.618 3.136 ( 0.000 4.711 -1.225) 4.867 3.143 ( 0.000 -0.932 -0.721) 1.179 3.270 ( 0.000 1.151 -1.510) 1.898 3.287 ( 0.000 4.561 -0.343) 4.573 3.288 ( 0.000 5.278 -0.358) 5.290 3.295 ( 0.000 -2.568 -2.231) 3.401 3.326 ( 0.000 -2.569 0.633) 2.646 3.367 ( 0.000 -3.559 -1.592) 3.899 3.407 ( 0.000 -1.822 2.029) 2.727 3.443 ( 0.000 -3.154 0.290) 3.167 3.459 ( 0.000 1.235 -0.369) 1.289 3.461 ( 0.000 1.137 0.170) 1.149 3.464 ( 0.000 -0.939 0.031) 0.940 3.471 ( 0.000 0.929 -0.208) 0.952 3.540 ( 0.000 2.197 2.571) 3.382 3.552 ( 0.000 0.656 -0.392) 0.764 3.553 ( 0.000 2.247 0.923) 2.430 3.566 ( 0.000 0.069 0.507) 0.512 3.570 ( 0.000 -0.591 0.143) 0.608 3.584 ( 0.000 1.546 0.471) 1.616 3.605 ( 0.000 -1.297 1.551) 2.022 3.650 ( 0.000 -2.136 -1.880) 2.846 3.721 ( 0.000 1.667 1.558) 2.282 3.738 ( 0.000 1.348 -1.482) 2.003 3.752 ( 0.000 1.962 1.135) 2.267 3.794 ( 0.000 -3.418 -0.889) 3.531 3.803 ( 0.000 -3.909 -2.464) 4.621 3.822 ( 0.000 -4.317 -3.017) 5.266 3.858 ( 0.000 -1.486 1.100) 1.849 3.871 ( 0.000 -2.796 -0.203) 2.804 4.022 ( 0.000 -0.004 0.901) 0.901 4.046 ( 0.000 -1.990 -1.648) 2.584 4.125 ( 0.000 -0.425 2.453) 2.489 4.155 ( 0.000 -3.064 0.011) 3.064 4.318 ( 0.000 0.355 0.342) 0.493 4.329 ( 0.000 -0.620 -0.528) 0.815 4.368 ( 0.000 0.019 0.895) 0.896 4.387 ( 0.000 -1.937 -0.703) 2.061 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.358 4.189 1.885) 4.608 1.297 ( -1.931 1.715 1.380) 2.929 1.318 ( -0.362 0.657 2.458) 2.570 1.333 ( -0.989 3.843 0.141) 3.971 1.357 ( -1.048 2.587 -0.642) 2.865 1.372 ( 0.153 2.042 1.195) 2.371 1.399 ( 0.055 0.308 0.106) 0.330 1.435 ( -2.192 -0.720 -0.317) 2.329 1.477 ( -0.857 0.270 -0.202) 0.921 1.493 ( 0.320 -1.548 -0.821) 1.781 1.503 ( -0.556 -0.352 -2.493) 2.578 1.545 ( -0.721 -0.837 -1.851) 2.156 1.594 ( 1.572 2.044 1.803) 3.147 1.615 ( 2.036 1.830 -0.029) 2.738 1.630 ( 0.324 0.574 -1.813) 1.929 1.641 ( 2.208 -0.072 -2.435) 3.288 1.676 ( 0.558 -1.892 -0.873) 2.157 1.698 ( 1.235 -2.917 -2.868) 4.273 1.834 ( -1.679 2.664 1.719) 3.587 1.849 ( -2.350 1.806 0.927) 3.106 1.859 ( 1.480 3.777 1.652) 4.380 1.880 ( 1.796 0.574 0.399) 1.927 1.915 ( -3.300 7.861 -0.388) 8.534 1.946 ( -1.467 7.138 -1.968) 7.548 2.049 ( -1.985 2.077 1.249) 3.133 2.078 ( -1.661 1.260 0.065) 2.086 2.089 ( 0.908 -3.148 3.753) 4.982 2.136 ( 3.644 1.096 -0.111) 3.807 2.168 ( -0.650 -2.324 1.539) 2.862 2.194 ( -1.380 -4.021 -0.608) 4.295 2.215 ( -0.168 1.329 1.396) 1.935 2.233 ( -1.153 -1.724 0.582) 2.154 2.408 ( 4.956 -4.259 -0.429) 6.549 2.437 ( 6.438 -5.078 -2.086) 8.461 2.493 ( 2.621 -3.939 -1.282) 4.902 2.501 ( 2.324 -3.218 -1.499) 4.243 2.517 ( 3.990 -3.838 0.001) 5.537 2.528 ( 2.268 -4.362 -1.123) 5.043 2.595 ( -1.571 -2.331 0.695) 2.896 2.613 ( -1.640 -3.932 -1.215) 4.430 2.954 ( -2.233 5.154 2.451) 6.128 2.975 ( -3.392 5.026 1.901) 6.355 3.011 ( -0.624 -0.808 1.242) 1.608 3.058 ( -1.422 3.099 -0.515) 3.448 3.082 ( -0.727 1.471 0.881) 1.862 3.094 ( -0.751 5.589 -2.220) 6.061 3.132 ( 0.779 6.343 0.581) 6.417 3.143 ( -1.176 1.642 -0.497) 2.080 3.238 ( -2.374 1.090 0.841) 2.745 3.266 ( -0.204 2.404 -2.178) 3.251 3.272 ( -2.072 4.618 0.001) 5.062 3.295 ( -0.812 1.515 -2.168) 2.767 3.346 ( 1.859 -1.564 0.853) 2.574 3.382 ( 1.230 -1.748 -1.199) 2.450 3.409 ( 0.309 -3.241 0.105) 3.257 3.431 ( -0.130 -2.214 -1.247) 2.544 3.450 ( -0.649 1.361 1.725) 2.291 3.462 ( -0.405 1.426 0.869) 1.718 3.469 ( 0.049 0.621 0.224) 0.662 3.477 ( -0.332 0.590 -0.614) 0.913 3.534 ( -0.222 1.610 2.037) 2.606 3.541 ( -0.847 1.410 0.201) 1.657 3.553 ( -0.331 2.014 0.272) 2.059 3.564 ( -0.534 0.329 0.311) 0.700 3.575 ( 0.832 -0.576 1.228) 1.591 3.589 ( 0.511 -1.399 0.458) 1.558 3.605 ( 0.185 -1.779 1.158) 2.131 3.635 ( -1.244 -2.657 -1.294) 3.206 3.726 ( 0.281 1.861 0.110) 1.885 3.731 ( -0.273 0.811 -1.012) 1.326 3.757 ( -0.524 0.528 0.407) 0.848 3.773 ( -0.176 -0.158 -1.334) 1.355 3.815 ( 0.477 -4.687 -0.501) 4.738 3.835 ( 1.262 -3.005 -1.251) 3.491 3.862 ( -0.087 -2.941 0.397) 2.969 3.877 ( 0.349 -3.243 -1.285) 3.505 4.044 ( 2.166 0.151 0.594) 2.251 4.060 ( 1.284 -1.208 -1.128) 2.093 4.117 ( -0.833 -0.657 1.864) 2.144 4.139 ( -1.567 -2.688 0.026) 3.111 4.327 ( 0.819 0.538 0.626) 1.163 4.342 ( 1.157 -0.799 -0.656) 1.551 4.362 ( -0.570 0.120 0.996) 1.154 4.383 ( -0.497 -1.908 -0.789) 2.123 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -0.289 4.551 2.042) 4.997 1.273 ( 0.289 4.551 2.042) 4.997 1.331 ( -1.189 2.357 0.164) 2.645 1.331 ( 1.189 2.357 0.164) 2.645 1.346 ( -2.074 0.951 1.582) 2.777 1.346 ( 2.074 0.951 1.582) 2.777 1.407 ( -0.636 -1.192 0.769) 1.555 1.407 ( 0.636 -1.192 0.769) 1.555 1.480 ( -0.795 1.577 -1.450) 2.285 1.480 ( 0.795 1.577 -1.450) 2.285 1.524 ( -1.701 -1.445 -3.577) 4.216 1.524 ( 1.701 -1.445 -3.577) 4.216 1.609 ( -0.504 2.737 1.173) 3.020 1.609 ( 0.504 2.737 1.173) 3.020 1.660 ( -0.753 -1.826 -2.568) 3.240 1.660 ( 0.753 -1.826 -2.568) 3.240 1.738 ( -4.087 2.189 0.104) 4.638 1.738 ( 4.087 2.189 0.104) 4.638 1.767 ( -3.771 -1.385 -1.349) 4.237 1.767 ( 3.771 -1.385 -1.349) 4.237 1.884 ( -0.773 5.465 1.941) 5.850 1.884 ( 0.773 5.465 1.941) 5.850 1.930 ( -1.531 6.573 -1.525) 6.919 1.930 ( 1.531 6.573 -1.525) 6.919 2.036 ( -1.464 -3.065 2.270) 4.086 2.036 ( 1.464 -3.065 2.270) 4.086 2.120 ( -2.767 -9.005 3.173) 9.941 2.120 ( 2.767 -9.005 3.173) 9.941 2.200 ( -0.886 3.507 0.231) 3.625 2.200 ( 0.886 3.507 0.231) 3.625 2.210 ( -0.831 1.874 -0.325) 2.076 2.210 ( 0.831 1.874 -0.325) 2.076 2.483 ( -3.089 -0.918 -0.611) 3.280 2.483 ( 3.089 -0.918 -0.611) 3.280 2.517 ( -1.336 -2.920 -3.045) 4.426 2.517 ( 1.336 -2.920 -3.045) 4.426 2.579 ( -1.112 -4.847 -0.315) 4.983 2.579 ( 1.112 -4.847 -0.315) 4.983 2.581 ( -0.646 -4.543 -0.007) 4.589 2.581 ( 0.646 -4.543 -0.007) 4.589 2.927 ( -0.760 4.993 2.173) 5.498 2.927 ( 0.760 4.993 2.173) 5.498 3.010 ( -1.700 -3.165 1.370) 3.845 3.010 ( 1.700 -3.165 1.370) 3.845 3.097 ( -1.623 5.837 -0.997) 6.140 3.097 ( 1.623 5.837 -0.997) 6.140 3.125 ( -0.722 3.294 -1.047) 3.531 3.125 ( 0.722 3.294 -1.047) 3.531 3.232 ( -1.550 4.269 1.153) 4.686 3.232 ( 1.550 4.269 1.153) 4.686 3.274 ( -1.033 2.076 -2.358) 3.308 3.274 ( 1.033 2.076 -2.358) 3.308 3.384 ( -1.625 -0.616 0.685) 1.868 3.384 ( 1.625 -0.616 0.685) 1.868 3.428 ( -1.313 -3.280 -0.474) 3.565 3.428 ( 1.313 -3.280 -0.474) 3.565 3.452 ( -0.994 0.996 0.238) 1.427 3.452 ( 0.994 0.996 0.238) 1.427 3.459 ( -0.470 1.568 -0.052) 1.638 3.459 ( 0.470 1.568 -0.052) 1.638 3.533 ( -0.446 1.928 0.772) 2.124 3.533 ( 0.446 1.928 0.772) 2.124 3.554 ( -0.556 0.847 0.497) 1.128 3.554 ( 0.556 0.847 0.497) 1.128 3.590 ( -0.554 -1.644 1.084) 2.046 3.590 ( 0.554 -1.644 1.084) 2.046 3.615 ( -0.911 -2.757 0.052) 2.904 3.615 ( 0.911 -2.757 0.052) 2.904 3.728 ( -0.254 1.071 -0.028) 1.101 3.728 ( 0.254 1.071 -0.028) 1.101 3.761 ( -0.957 0.033 -1.600) 1.865 3.761 ( 0.957 0.033 -1.600) 1.865 3.835 ( -1.197 -2.279 0.932) 2.738 3.835 ( 1.197 -2.279 0.932) 2.738 3.871 ( -0.899 -4.136 -1.532) 4.501 3.871 ( 0.899 -4.136 -1.532) 4.501 4.080 ( -0.271 0.323 -0.079) 0.429 4.080 ( 0.271 0.323 -0.079) 0.429 4.107 ( -1.005 -2.151 0.586) 2.445 4.107 ( 1.005 -2.151 0.586) 2.445 4.344 ( -0.926 0.661 0.819) 1.402 4.344 ( 0.926 0.661 0.819) 1.402 4.368 ( -1.108 -1.609 -0.663) 2.063 4.368 ( 1.108 -1.609 -0.663) 2.063 =================== 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 3/11088 10.0 138.693 209.213 150.605 0.000 0.000 0.000 3/11088 20.0 21.911 53.320 30.872 0.000 0.000 0.000 3/11088 30.0 8.845 23.891 12.598 0.000 0.000 0.000 3/11088 40.0 5.246 14.633 7.304 0.000 0.000 0.000 3/11088 50.0 3.724 10.537 5.065 0.000 0.000 0.000 3/11088 60.0 2.906 8.288 3.879 0.000 0.000 0.000 3/11088 70.0 2.398 6.869 3.154 0.000 0.000 0.000 3/11088 80.0 2.049 5.889 2.666 0.000 0.000 0.000 3/11088 90.0 1.794 5.166 2.314 0.000 0.000 0.000 3/11088 100.0 1.598 4.609 2.048 0.000 0.000 0.000 3/11088 110.0 1.442 4.166 1.839 0.000 0.000 0.000 3/11088 120.0 1.316 3.803 1.671 0.000 0.000 0.000 3/11088 130.0 1.210 3.500 1.531 0.000 0.000 0.000 3/11088 140.0 1.120 3.243 1.414 0.000 0.000 0.000 3/11088 150.0 1.043 3.022 1.314 0.000 0.000 0.000 3/11088 160.0 0.977 2.830 1.228 0.000 0.000 0.000 3/11088 170.0 0.918 2.661 1.152 0.000 0.000 0.000 3/11088 180.0 0.866 2.511 1.086 0.000 0.000 0.000 3/11088 190.0 0.820 2.378 1.026 0.000 0.000 0.000 3/11088 200.0 0.779 2.258 0.974 0.000 0.000 0.000 3/11088 210.0 0.741 2.150 0.926 0.000 0.000 0.000 3/11088 220.0 0.707 2.052 0.883 0.000 0.000 0.000 3/11088 230.0 0.676 1.963 0.844 0.000 0.000 0.000 3/11088 240.0 0.648 1.881 0.808 0.000 0.000 0.000 3/11088 250.0 0.622 1.806 0.775 0.000 0.000 0.000 3/11088 260.0 0.598 1.736 0.745 0.000 0.000 0.000 3/11088 270.0 0.576 1.672 0.717 0.000 0.000 0.000 3/11088 280.0 0.555 1.612 0.691 0.000 0.000 0.000 3/11088 290.0 0.536 1.557 0.667 0.000 0.000 0.000 3/11088 300.0 0.518 1.505 0.644 0.000 0.000 0.000 3/11088 310.0 0.501 1.456 0.623 0.000 0.000 0.000 3/11088 320.0 0.486 1.411 0.603 0.000 0.000 0.000 3/11088 330.0 0.471 1.368 0.585 0.000 0.000 0.000 3/11088 340.0 0.457 1.328 0.568 0.000 0.000 0.000 3/11088 350.0 0.444 1.290 0.551 0.000 0.000 0.000 3/11088 360.0 0.432 1.255 0.536 0.000 0.000 0.000 3/11088 370.0 0.420 1.221 0.521 0.000 0.000 0.000 3/11088 380.0 0.409 1.189 0.508 0.000 0.000 0.000 3/11088 390.0 0.399 1.158 0.494 0.000 0.000 0.000 3/11088 400.0 0.389 1.129 0.482 0.000 0.000 0.000 3/11088 410.0 0.379 1.102 0.470 0.000 0.000 0.000 3/11088 420.0 0.370 1.076 0.459 0.000 0.000 0.000 3/11088 430.0 0.362 1.051 0.448 0.000 0.000 0.000 3/11088 440.0 0.353 1.027 0.438 0.000 0.000 0.000 3/11088 450.0 0.346 1.004 0.428 0.000 0.000 0.000 3/11088 460.0 0.338 0.983 0.419 0.000 0.000 0.000 3/11088 470.0 0.331 0.962 0.410 0.000 0.000 0.000 3/11088 480.0 0.324 0.942 0.401 0.000 0.000 0.000 3/11088 490.0 0.317 0.923 0.393 0.000 0.000 0.000 3/11088 500.0 0.311 0.904 0.385 0.000 0.000 0.000 3/11088 510.0 0.305 0.887 0.378 0.000 0.000 0.000 3/11088 520.0 0.299 0.870 0.371 0.000 0.000 0.000 3/11088 530.0 0.293 0.853 0.364 0.000 0.000 0.000 3/11088 540.0 0.288 0.837 0.357 0.000 0.000 0.000 3/11088 550.0 0.283 0.822 0.350 0.000 0.000 0.000 3/11088 560.0 0.278 0.808 0.344 0.000 0.000 0.000 3/11088 570.0 0.273 0.794 0.338 0.000 0.000 0.000 3/11088 580.0 0.268 0.780 0.332 0.000 0.000 0.000 3/11088 590.0 0.264 0.767 0.327 0.000 0.000 0.000 3/11088 600.0 0.259 0.754 0.321 0.000 0.000 0.000 3/11088 610.0 0.255 0.742 0.316 0.000 0.000 0.000 3/11088 620.0 0.251 0.730 0.311 0.000 0.000 0.000 3/11088 630.0 0.247 0.718 0.306 0.000 0.000 0.000 3/11088 640.0 0.243 0.707 0.301 0.000 0.000 0.000 3/11088 650.0 0.239 0.696 0.296 0.000 0.000 0.000 3/11088 660.0 0.236 0.686 0.292 0.000 0.000 0.000 3/11088 670.0 0.232 0.675 0.288 0.000 0.000 0.000 3/11088 680.0 0.229 0.666 0.283 0.000 0.000 0.000 3/11088 690.0 0.226 0.656 0.279 0.000 0.000 0.000 3/11088 700.0 0.222 0.647 0.275 0.000 0.000 0.000 3/11088 710.0 0.219 0.638 0.271 0.000 0.000 0.000 3/11088 720.0 0.216 0.629 0.268 0.000 0.000 0.000 3/11088 730.0 0.213 0.620 0.264 0.000 0.000 0.000 3/11088 740.0 0.210 0.612 0.260 0.000 0.000 0.000 3/11088 750.0 0.208 0.604 0.257 0.000 0.000 0.000 3/11088 760.0 0.205 0.596 0.253 0.000 0.000 0.000 3/11088 770.0 0.202 0.588 0.250 0.000 0.000 0.000 3/11088 780.0 0.200 0.581 0.247 0.000 0.000 0.000 3/11088 790.0 0.197 0.573 0.244 0.000 0.000 0.000 3/11088 800.0 0.195 0.566 0.241 0.000 0.000 0.000 3/11088 810.0 0.192 0.559 0.238 0.000 0.000 0.000 3/11088 820.0 0.190 0.552 0.235 0.000 0.000 0.000 3/11088 830.0 0.188 0.546 0.232 0.000 0.000 0.000 3/11088 840.0 0.185 0.539 0.229 0.000 0.000 0.000 3/11088 850.0 0.183 0.533 0.227 0.000 0.000 0.000 3/11088 860.0 0.181 0.527 0.224 0.000 0.000 0.000 3/11088 870.0 0.179 0.521 0.221 0.000 0.000 0.000 3/11088 880.0 0.177 0.515 0.219 0.000 0.000 0.000 3/11088 890.0 0.175 0.509 0.216 0.000 0.000 0.000 3/11088 900.0 0.173 0.503 0.214 0.000 0.000 0.000 3/11088 910.0 0.171 0.498 0.212 0.000 0.000 0.000 3/11088 920.0 0.169 0.492 0.209 0.000 0.000 0.000 3/11088 930.0 0.167 0.487 0.207 0.000 0.000 0.000 3/11088 940.0 0.166 0.482 0.205 0.000 0.000 0.000 3/11088 950.0 0.164 0.477 0.203 0.000 0.000 0.000 3/11088 960.0 0.162 0.472 0.201 0.000 0.000 0.000 3/11088 970.0 0.161 0.467 0.199 0.000 0.000 0.000 3/11088 980.0 0.159 0.462 0.197 0.000 0.000 0.000 3/11088 990.0 0.157 0.458 0.195 0.000 0.000 0.000 3/11088 1000.0 0.156 0.453 0.193 0.000 0.000 0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:01:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|