----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.363752809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.103474959999998 Atomic positions (fractional): *1 Ba 0.07361101919061 0.25000000000000 0.62548275062566 137.327 *2 Ba 0.43101167760253 0.75000000000000 0.62480644454251 137.327 3 Ba 0.93101167760253 0.75000000000000 0.87519355545749 137.327 4 Ba 0.57361101919061 0.25000000000000 0.87451724937434 137.327 5 Ba 0.06898832239747 0.25000000000000 0.12480644454251 137.327 6 Ba 0.42638898080939 0.75000000000000 0.12548275062566 137.327 7 Ba 0.56898832239747 0.25000000000000 0.37519355545749 137.327 8 Ba 0.92638898080939 0.75000000000000 0.37451724937434 137.327 *9 Sb 0.81834380304721 0.25000000000000 0.63244433037074 121.760 *10 Sb 0.68449941180324 0.75000000000000 0.61518590702313 121.760 11 Sb 0.31834380304721 0.25000000000000 0.86755566962926 121.760 12 Sb 0.18449941180324 0.75000000000000 0.88481409297687 121.760 13 Sb 0.81550058819676 0.25000000000000 0.11518590702313 121.760 14 Sb 0.68165619695279 0.75000000000000 0.13244433037074 121.760 15 Sb 0.31550058819676 0.25000000000000 0.38481409297686 121.760 16 Sb 0.18165619695279 0.75000000000000 0.36755566962926 121.760 *17 O 0.27930635696426 0.25000000000000 0.62680110382939 15.999 *18 O 0.90931680945823 0.02419987832822 0.62929172822799 15.999 19 O 0.90931680945823 0.47580012167178 0.62929172822799 15.999 *20 O 0.59338686465550 0.52461042648736 0.62079951826846 15.999 21 O 0.59338686465550 0.97538957351264 0.62079951826846 15.999 22 O 0.40931680945823 0.47580012167178 0.87070827177201 15.999 23 O 0.77930635696426 0.25000000000000 0.87319889617061 15.999 24 O 0.09338686465550 0.52461042648736 0.87920048173154 15.999 25 O 0.40931680945823 0.02419987832822 0.87070827177201 15.999 26 O 0.09338686465550 0.97538957351264 0.87920048173154 15.999 27 O 0.22069364303574 0.75000000000000 0.12680110382939 15.999 28 O 0.59068319054177 0.52419987832822 0.12929172822799 15.999 29 O 0.59068319054177 0.97580012167178 0.12929172822799 15.999 30 O 0.90661313534450 0.02461042648736 0.12079951826846 15.999 31 O 0.90661313534450 0.47538957351264 0.12079951826846 15.999 32 O 0.72069364303574 0.75000000000000 0.37319889617061 15.999 33 O 0.40661313534450 0.02461042648736 0.37920048173154 15.999 34 O 0.40661313534450 0.47538957351264 0.37920048173154 15.999 35 O 0.09068319054177 0.52419987832822 0.37070827177201 15.999 36 O 0.09068319054177 0.97580012167178 0.37070827177201 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.363752809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.103474959999998 Atomic positions (fractional): *1 Ba 0.07361101919061 0.25000000000000 0.62548275062566 137.327 > 1 *2 Ba 0.43101167760253 0.75000000000000 0.62480644454251 137.327 > 2 3 Ba 0.93101167760253 0.75000000000000 0.87519355545749 137.327 > 3 4 Ba 0.57361101919061 0.25000000000000 0.87451724937434 137.327 > 4 5 Ba 0.06898832239747 0.25000000000000 0.12480644454251 137.327 > 5 6 Ba 0.42638898080939 0.75000000000000 0.12548275062566 137.327 > 6 7 Ba 0.56898832239747 0.25000000000000 0.37519355545749 137.327 > 7 8 Ba 0.92638898080939 0.75000000000000 0.37451724937434 137.327 > 8 *9 Sb 0.81834380304721 0.25000000000000 0.63244433037074 121.760 > 9 *10 Sb 0.68449941180324 0.75000000000000 0.61518590702313 121.760 > 10 11 Sb 0.31834380304721 0.25000000000000 0.86755566962926 121.760 > 11 12 Sb 0.18449941180324 0.75000000000000 0.88481409297687 121.760 > 12 13 Sb 0.81550058819676 0.25000000000000 0.11518590702313 121.760 > 13 14 Sb 0.68165619695279 0.75000000000000 0.13244433037074 121.760 > 14 15 Sb 0.31550058819676 0.25000000000000 0.38481409297686 121.760 > 15 16 Sb 0.18165619695279 0.75000000000000 0.36755566962926 121.760 > 16 *17 O 0.27930635696426 0.25000000000000 0.62680110382939 15.999 > 17 *18 O 0.90931680945823 0.02419987832822 0.62929172822799 15.999 > 18 19 O 0.90931680945823 0.47580012167178 0.62929172822799 15.999 > 19 *20 O 0.59338686465550 0.52461042648736 0.62079951826846 15.999 > 20 21 O 0.59338686465550 0.97538957351264 0.62079951826846 15.999 > 21 22 O 0.40931680945823 0.47580012167178 0.87070827177201 15.999 > 22 23 O 0.77930635696426 0.25000000000000 0.87319889617061 15.999 > 23 24 O 0.09338686465550 0.52461042648736 0.87920048173154 15.999 > 24 25 O 0.40931680945823 0.02419987832822 0.87070827177201 15.999 > 25 26 O 0.09338686465550 0.97538957351264 0.87920048173154 15.999 > 26 27 O 0.22069364303574 0.75000000000000 0.12680110382939 15.999 > 27 28 O 0.59068319054177 0.52419987832822 0.12929172822799 15.999 > 28 29 O 0.59068319054177 0.97580012167178 0.12929172822799 15.999 > 29 30 O 0.90661313534450 0.02461042648736 0.12079951826846 15.999 > 30 31 O 0.90661313534450 0.47538957351264 0.12079951826846 15.999 > 31 32 O 0.72069364303574 0.75000000000000 0.37319889617061 15.999 > 32 33 O 0.40661313534450 0.02461042648736 0.37920048173154 15.999 > 33 34 O 0.40661313534450 0.47538957351264 0.37920048173154 15.999 > 34 35 O 0.09068319054177 0.52419987832822 0.37070827177201 15.999 > 35 36 O 0.09068319054177 0.97580012167178 0.37070827177201 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.727505619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.206949919999996 Atomic positions (fractional): *1 Ba 0.07361101919061 0.12500000000000 0.31274137531283 137.327 > 1 2 Ba 0.07361101919061 0.62500000000000 0.31274137531283 137.327 > 1 3 Ba 0.07361101919061 0.12500000000000 0.81274137531283 137.327 > 1 4 Ba 0.07361101919061 0.62500000000000 0.81274137531283 137.327 > 1 *5 Ba 0.43101167760253 0.37500000000000 0.31240322227125 137.327 > 2 6 Ba 0.43101167760253 0.87500000000000 0.31240322227125 137.327 > 2 7 Ba 0.43101167760253 0.37500000000000 0.81240322227125 137.327 > 2 8 Ba 0.43101167760253 0.87500000000000 0.81240322227125 137.327 > 2 9 Ba 0.93101167760253 0.37500000000000 0.43759677772875 137.327 > 3 10 Ba 0.93101167760253 0.87500000000000 0.43759677772875 137.327 > 3 11 Ba 0.93101167760253 0.37500000000000 0.93759677772875 137.327 > 3 12 Ba 0.93101167760253 0.87500000000000 0.93759677772875 137.327 > 3 13 Ba 0.57361101919061 0.12500000000000 0.43725862468717 137.327 > 4 14 Ba 0.57361101919061 0.62500000000000 0.43725862468717 137.327 > 4 15 Ba 0.57361101919061 0.12500000000000 0.93725862468717 137.327 > 4 16 Ba 0.57361101919061 0.62500000000000 0.93725862468717 137.327 > 4 17 Ba 0.06898832239747 0.12500000000000 0.06240322227125 137.327 > 5 18 Ba 0.06898832239747 0.62500000000000 0.06240322227125 137.327 > 5 19 Ba 0.06898832239747 0.12500000000000 0.56240322227125 137.327 > 5 20 Ba 0.06898832239747 0.62500000000000 0.56240322227125 137.327 > 5 21 Ba 0.42638898080939 0.37500000000000 0.06274137531283 137.327 > 6 22 Ba 0.42638898080939 0.87500000000000 0.06274137531283 137.327 > 6 23 Ba 0.42638898080939 0.37500000000000 0.56274137531283 137.327 > 6 24 Ba 0.42638898080939 0.87500000000000 0.56274137531283 137.327 > 6 25 Ba 0.56898832239747 0.12500000000000 0.18759677772875 137.327 > 7 26 Ba 0.56898832239747 0.62500000000000 0.18759677772875 137.327 > 7 27 Ba 0.56898832239747 0.12500000000000 0.68759677772875 137.327 > 7 28 Ba 0.56898832239747 0.62500000000000 0.68759677772875 137.327 > 7 29 Ba 0.92638898080939 0.37500000000000 0.18725862468717 137.327 > 8 30 Ba 0.92638898080939 0.87500000000000 0.18725862468717 137.327 > 8 31 Ba 0.92638898080939 0.37500000000000 0.68725862468717 137.327 > 8 32 Ba 0.92638898080939 0.87500000000000 0.68725862468717 137.327 > 8 *33 Sb 0.81834380304721 0.12500000000000 0.31622216518537 121.760 > 9 34 Sb 0.81834380304721 0.62500000000000 0.31622216518537 121.760 > 9 35 Sb 0.81834380304721 0.12500000000000 0.81622216518537 121.760 > 9 36 Sb 0.81834380304721 0.62500000000000 0.81622216518537 121.760 > 9 *37 Sb 0.68449941180324 0.37500000000000 0.30759295351157 121.760 > 10 38 Sb 0.68449941180324 0.87500000000000 0.30759295351157 121.760 > 10 39 Sb 0.68449941180324 0.37500000000000 0.80759295351157 121.760 > 10 40 Sb 0.68449941180324 0.87500000000000 0.80759295351157 121.760 > 10 41 Sb 0.31834380304721 0.12500000000000 0.43377783481463 121.760 > 11 42 Sb 0.31834380304721 0.62500000000000 0.43377783481463 121.760 > 11 43 Sb 0.31834380304721 0.12500000000000 0.93377783481463 121.760 > 11 44 Sb 0.31834380304721 0.62500000000000 0.93377783481463 121.760 > 11 45 Sb 0.18449941180324 0.37500000000000 0.44240704648843 121.760 > 12 46 Sb 0.18449941180324 0.87500000000000 0.44240704648843 121.760 > 12 47 Sb 0.18449941180324 0.37500000000000 0.94240704648843 121.760 > 12 48 Sb 0.18449941180324 0.87500000000000 0.94240704648843 121.760 > 12 49 Sb 0.81550058819676 0.12500000000000 0.05759295351157 121.760 > 13 50 Sb 0.81550058819676 0.62500000000000 0.05759295351157 121.760 > 13 51 Sb 0.81550058819676 0.12500000000000 0.55759295351157 121.760 > 13 52 Sb 0.81550058819676 0.62500000000000 0.55759295351157 121.760 > 13 53 Sb 0.68165619695279 0.37500000000000 0.06622216518537 121.760 > 14 54 Sb 0.68165619695279 0.87500000000000 0.06622216518537 121.760 > 14 55 Sb 0.68165619695279 0.37500000000000 0.56622216518537 121.760 > 14 56 Sb 0.68165619695279 0.87500000000000 0.56622216518537 121.760 > 14 57 Sb 0.31550058819676 0.12500000000000 0.19240704648843 121.760 > 15 58 Sb 0.31550058819676 0.62500000000000 0.19240704648843 121.760 > 15 59 Sb 0.31550058819676 0.12500000000000 0.69240704648843 121.760 > 15 60 Sb 0.31550058819676 0.62500000000000 0.69240704648843 121.760 > 15 61 Sb 0.18165619695279 0.37500000000000 0.18377783481463 121.760 > 16 62 Sb 0.18165619695279 0.87500000000000 0.18377783481463 121.760 > 16 63 Sb 0.18165619695279 0.37500000000000 0.68377783481463 121.760 > 16 64 Sb 0.18165619695279 0.87500000000000 0.68377783481463 121.760 > 16 *65 O 0.27930635696426 0.12500000000000 0.31340055191469 15.999 > 17 66 O 0.27930635696426 0.62500000000000 0.31340055191469 15.999 > 17 67 O 0.27930635696426 0.12500000000000 0.81340055191469 15.999 > 17 68 O 0.27930635696426 0.62500000000000 0.81340055191469 15.999 > 17 *69 O 0.90931680945823 0.01209993916411 0.31464586411399 15.999 > 18 70 O 0.90931680945823 0.51209993916411 0.31464586411399 15.999 > 18 71 O 0.90931680945823 0.01209993916411 0.81464586411399 15.999 > 18 72 O 0.90931680945823 0.51209993916411 0.81464586411399 15.999 > 18 73 O 0.90931680945823 0.23790006083589 0.31464586411399 15.999 > 19 74 O 0.90931680945823 0.73790006083589 0.31464586411399 15.999 > 19 75 O 0.90931680945823 0.23790006083589 0.81464586411399 15.999 > 19 76 O 0.90931680945823 0.73790006083589 0.81464586411399 15.999 > 19 *77 O 0.59338686465550 0.26230521324368 0.31039975913423 15.999 > 20 78 O 0.59338686465550 0.76230521324368 0.31039975913423 15.999 > 20 79 O 0.59338686465550 0.26230521324368 0.81039975913423 15.999 > 20 80 O 0.59338686465550 0.76230521324368 0.81039975913423 15.999 > 20 81 O 0.59338686465550 0.48769478675632 0.31039975913423 15.999 > 21 82 O 0.59338686465550 0.98769478675632 0.31039975913423 15.999 > 21 83 O 0.59338686465550 0.48769478675632 0.81039975913423 15.999 > 21 84 O 0.59338686465550 0.98769478675632 0.81039975913423 15.999 > 21 85 O 0.40931680945823 0.23790006083589 0.43535413588601 15.999 > 22 86 O 0.40931680945823 0.73790006083589 0.43535413588601 15.999 > 22 87 O 0.40931680945823 0.23790006083589 0.93535413588601 15.999 > 22 88 O 0.40931680945823 0.73790006083589 0.93535413588601 15.999 > 22 89 O 0.77930635696426 0.12500000000000 0.43659944808531 15.999 > 23 90 O 0.77930635696426 0.62500000000000 0.43659944808531 15.999 > 23 91 O 0.77930635696426 0.12500000000000 0.93659944808531 15.999 > 23 92 O 0.77930635696426 0.62500000000000 0.93659944808531 15.999 > 23 93 O 0.09338686465550 0.26230521324368 0.43960024086577 15.999 > 24 94 O 0.09338686465550 0.76230521324368 0.43960024086577 15.999 > 24 95 O 0.09338686465550 0.26230521324368 0.93960024086577 15.999 > 24 96 O 0.09338686465550 0.76230521324368 0.93960024086577 15.999 > 24 97 O 0.40931680945823 0.01209993916411 0.43535413588601 15.999 > 25 98 O 0.40931680945823 0.51209993916411 0.43535413588601 15.999 > 25 99 O 0.40931680945823 0.01209993916411 0.93535413588601 15.999 > 25 100 O 0.40931680945823 0.51209993916411 0.93535413588601 15.999 > 25 101 O 0.09338686465550 0.48769478675632 0.43960024086577 15.999 > 26 102 O 0.09338686465550 0.98769478675632 0.43960024086577 15.999 > 26 103 O 0.09338686465550 0.48769478675632 0.93960024086577 15.999 > 26 104 O 0.09338686465550 0.98769478675632 0.93960024086577 15.999 > 26 105 O 0.22069364303574 0.37500000000000 0.06340055191469 15.999 > 27 106 O 0.22069364303574 0.87500000000000 0.06340055191469 15.999 > 27 107 O 0.22069364303574 0.37500000000000 0.56340055191469 15.999 > 27 108 O 0.22069364303574 0.87500000000000 0.56340055191469 15.999 > 27 109 O 0.59068319054177 0.26209993916411 0.06464586411399 15.999 > 28 110 O 0.59068319054177 0.76209993916411 0.06464586411399 15.999 > 28 111 O 0.59068319054177 0.26209993916411 0.56464586411399 15.999 > 28 112 O 0.59068319054177 0.76209993916411 0.56464586411399 15.999 > 28 113 O 0.59068319054177 0.48790006083589 0.06464586411399 15.999 > 29 114 O 0.59068319054177 0.98790006083589 0.06464586411399 15.999 > 29 115 O 0.59068319054177 0.48790006083589 0.56464586411399 15.999 > 29 116 O 0.59068319054177 0.98790006083589 0.56464586411399 15.999 > 29 117 O 0.90661313534450 0.01230521324368 0.06039975913423 15.999 > 30 118 O 0.90661313534450 0.51230521324368 0.06039975913423 15.999 > 30 119 O 0.90661313534450 0.01230521324368 0.56039975913423 15.999 > 30 120 O 0.90661313534450 0.51230521324368 0.56039975913423 15.999 > 30 121 O 0.90661313534450 0.23769478675632 0.06039975913423 15.999 > 31 122 O 0.90661313534450 0.73769478675632 0.06039975913423 15.999 > 31 123 O 0.90661313534450 0.23769478675632 0.56039975913423 15.999 > 31 124 O 0.90661313534450 0.73769478675632 0.56039975913423 15.999 > 31 125 O 0.72069364303574 0.37500000000000 0.18659944808531 15.999 > 32 126 O 0.72069364303574 0.87500000000000 0.18659944808531 15.999 > 32 127 O 0.72069364303574 0.37500000000000 0.68659944808531 15.999 > 32 128 O 0.72069364303574 0.87500000000000 0.68659944808531 15.999 > 32 129 O 0.40661313534450 0.01230521324368 0.18960024086577 15.999 > 33 130 O 0.40661313534450 0.51230521324368 0.18960024086577 15.999 > 33 131 O 0.40661313534450 0.01230521324368 0.68960024086577 15.999 > 33 132 O 0.40661313534450 0.51230521324368 0.68960024086577 15.999 > 33 133 O 0.40661313534450 0.23769478675632 0.18960024086577 15.999 > 34 134 O 0.40661313534450 0.73769478675632 0.18960024086577 15.999 > 34 135 O 0.40661313534450 0.23769478675632 0.68960024086577 15.999 > 34 136 O 0.40661313534450 0.73769478675632 0.68960024086577 15.999 > 34 137 O 0.09068319054177 0.26209993916411 0.18535413588601 15.999 > 35 138 O 0.09068319054177 0.76209993916411 0.18535413588601 15.999 > 35 139 O 0.09068319054177 0.26209993916411 0.68535413588601 15.999 > 35 140 O 0.09068319054177 0.76209993916411 0.68535413588601 15.999 > 35 141 O 0.09068319054177 0.48790006083589 0.18535413588601 15.999 > 36 142 O 0.09068319054177 0.98790006083589 0.18535413588601 15.999 > 36 143 O 0.09068319054177 0.48790006083589 0.68535413588601 15.999 > 36 144 O 0.09068319054177 0.98790006083589 0.68535413588601 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8900907 0.0000000 0.0000000 0.0000000 4.2687796 0.0000000 0.0000000 0.0000000 4.8765128 -------------------------- Born effective charges -------------------------- 1 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 2 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 3 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 4 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 5 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 6 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 7 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 8 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 9 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 10 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 11 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 12 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 13 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 14 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 15 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 16 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 17 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 18 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 19 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 20 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 21 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 22 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 23 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 24 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 25 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 26 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 27 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 28 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 29 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 30 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 31 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 32 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 33 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 34 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 35 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 36 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 234 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 14), data: (748, 28) @ (28, 14) |-- (248, 234), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.056 Solver_block: 200 / 560 - Time: 1.006 Solver_block: 300 / 560 - Time: 0.996 Solver_block: 400 / 560 - Time: 1.005 Solver_block: 500 / 560 - Time: 1.011 Solver_block: 560 / 560 - Time: 0.671 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.867 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 234 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 14), data: (748, 28) @ (28, 14) |-- (248, 234), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:34:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:34:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.363752809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.103474959999998 Atomic positions (fractional): 1 Ba 0.07361101919061 0.25000000000000 0.62548275062566 137.327 2 Ba 0.43101167760253 0.75000000000000 0.62480644454251 137.327 3 Ba 0.93101167760253 0.75000000000000 0.87519355545749 137.327 4 Ba 0.57361101919061 0.25000000000000 0.87451724937434 137.327 5 Ba 0.06898832239747 0.25000000000000 0.12480644454251 137.327 6 Ba 0.42638898080939 0.75000000000000 0.12548275062566 137.327 7 Ba 0.56898832239747 0.25000000000000 0.37519355545749 137.327 8 Ba 0.92638898080939 0.75000000000000 0.37451724937434 137.327 9 Sb 0.81834380304721 0.25000000000000 0.63244433037074 121.760 10 Sb 0.68449941180324 0.75000000000000 0.61518590702313 121.760 11 Sb 0.31834380304721 0.25000000000000 0.86755566962926 121.760 12 Sb 0.18449941180324 0.75000000000000 0.88481409297687 121.760 13 Sb 0.81550058819676 0.25000000000000 0.11518590702313 121.760 14 Sb 0.68165619695279 0.75000000000000 0.13244433037074 121.760 15 Sb 0.31550058819676 0.25000000000000 0.38481409297686 121.760 16 Sb 0.18165619695279 0.75000000000000 0.36755566962926 121.760 17 O 0.27930635696426 0.25000000000000 0.62680110382939 15.999 18 O 0.90931680945823 0.02419987832822 0.62929172822799 15.999 19 O 0.90931680945823 0.47580012167178 0.62929172822799 15.999 20 O 0.59338686465550 0.52461042648736 0.62079951826846 15.999 21 O 0.59338686465550 0.97538957351264 0.62079951826846 15.999 22 O 0.40931680945823 0.47580012167178 0.87070827177201 15.999 23 O 0.77930635696426 0.25000000000000 0.87319889617061 15.999 24 O 0.09338686465550 0.52461042648736 0.87920048173154 15.999 25 O 0.40931680945823 0.02419987832822 0.87070827177201 15.999 26 O 0.09338686465550 0.97538957351264 0.87920048173154 15.999 27 O 0.22069364303574 0.75000000000000 0.12680110382939 15.999 28 O 0.59068319054177 0.52419987832822 0.12929172822799 15.999 29 O 0.59068319054177 0.97580012167178 0.12929172822799 15.999 30 O 0.90661313534450 0.02461042648736 0.12079951826846 15.999 31 O 0.90661313534450 0.47538957351264 0.12079951826846 15.999 32 O 0.72069364303574 0.75000000000000 0.37319889617061 15.999 33 O 0.40661313534450 0.02461042648736 0.37920048173154 15.999 34 O 0.40661313534450 0.47538957351264 0.37920048173154 15.999 35 O 0.09068319054177 0.52419987832822 0.37070827177201 15.999 36 O 0.09068319054177 0.97580012167178 0.37070827177201 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.727505619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.206949919999996 Atomic positions (fractional): 1 Ba 0.07361101919061 0.12500000000000 0.31274137531283 137.327 > 1 2 Ba 0.07361101919061 0.62500000000000 0.31274137531283 137.327 > 1 3 Ba 0.07361101919061 0.12500000000000 0.81274137531283 137.327 > 1 4 Ba 0.07361101919061 0.62500000000000 0.81274137531283 137.327 > 1 5 Ba 0.43101167760253 0.37500000000000 0.31240322227125 137.327 > 5 6 Ba 0.43101167760253 0.87500000000000 0.31240322227125 137.327 > 5 7 Ba 0.43101167760253 0.37500000000000 0.81240322227125 137.327 > 5 8 Ba 0.43101167760253 0.87500000000000 0.81240322227125 137.327 > 5 9 Ba 0.93101167760253 0.37500000000000 0.43759677772875 137.327 > 9 10 Ba 0.93101167760253 0.87500000000000 0.43759677772875 137.327 > 9 11 Ba 0.93101167760253 0.37500000000000 0.93759677772875 137.327 > 9 12 Ba 0.93101167760253 0.87500000000000 0.93759677772875 137.327 > 9 13 Ba 0.57361101919061 0.12500000000000 0.43725862468717 137.327 > 13 14 Ba 0.57361101919061 0.62500000000000 0.43725862468717 137.327 > 13 15 Ba 0.57361101919061 0.12500000000000 0.93725862468717 137.327 > 13 16 Ba 0.57361101919061 0.62500000000000 0.93725862468717 137.327 > 13 17 Ba 0.06898832239747 0.12500000000000 0.06240322227125 137.327 > 17 18 Ba 0.06898832239747 0.62500000000000 0.06240322227125 137.327 > 17 19 Ba 0.06898832239747 0.12500000000000 0.56240322227125 137.327 > 17 20 Ba 0.06898832239747 0.62500000000000 0.56240322227125 137.327 > 17 21 Ba 0.42638898080939 0.37500000000000 0.06274137531283 137.327 > 21 22 Ba 0.42638898080939 0.87500000000000 0.06274137531283 137.327 > 21 23 Ba 0.42638898080939 0.37500000000000 0.56274137531283 137.327 > 21 24 Ba 0.42638898080939 0.87500000000000 0.56274137531283 137.327 > 21 25 Ba 0.56898832239747 0.12500000000000 0.18759677772875 137.327 > 25 26 Ba 0.56898832239747 0.62500000000000 0.18759677772875 137.327 > 25 27 Ba 0.56898832239747 0.12500000000000 0.68759677772875 137.327 > 25 28 Ba 0.56898832239747 0.62500000000000 0.68759677772875 137.327 > 25 29 Ba 0.92638898080939 0.37500000000000 0.18725862468717 137.327 > 29 30 Ba 0.92638898080939 0.87500000000000 0.18725862468717 137.327 > 29 31 Ba 0.92638898080939 0.37500000000000 0.68725862468717 137.327 > 29 32 Ba 0.92638898080939 0.87500000000000 0.68725862468717 137.327 > 29 33 Sb 0.81834380304721 0.12500000000000 0.31622216518537 121.760 > 33 34 Sb 0.81834380304721 0.62500000000000 0.31622216518537 121.760 > 33 35 Sb 0.81834380304721 0.12500000000000 0.81622216518537 121.760 > 33 36 Sb 0.81834380304721 0.62500000000000 0.81622216518537 121.760 > 33 37 Sb 0.68449941180324 0.37500000000000 0.30759295351157 121.760 > 37 38 Sb 0.68449941180324 0.87500000000000 0.30759295351157 121.760 > 37 39 Sb 0.68449941180324 0.37500000000000 0.80759295351157 121.760 > 37 40 Sb 0.68449941180324 0.87500000000000 0.80759295351157 121.760 > 37 41 Sb 0.31834380304721 0.12500000000000 0.43377783481463 121.760 > 41 42 Sb 0.31834380304721 0.62500000000000 0.43377783481463 121.760 > 41 43 Sb 0.31834380304721 0.12500000000000 0.93377783481463 121.760 > 41 44 Sb 0.31834380304721 0.62500000000000 0.93377783481463 121.760 > 41 45 Sb 0.18449941180324 0.37500000000000 0.44240704648843 121.760 > 45 46 Sb 0.18449941180324 0.87500000000000 0.44240704648843 121.760 > 45 47 Sb 0.18449941180324 0.37500000000000 0.94240704648843 121.760 > 45 48 Sb 0.18449941180324 0.87500000000000 0.94240704648843 121.760 > 45 49 Sb 0.81550058819676 0.12500000000000 0.05759295351157 121.760 > 49 50 Sb 0.81550058819676 0.62500000000000 0.05759295351157 121.760 > 49 51 Sb 0.81550058819676 0.12500000000000 0.55759295351157 121.760 > 49 52 Sb 0.81550058819676 0.62500000000000 0.55759295351157 121.760 > 49 53 Sb 0.68165619695279 0.37500000000000 0.06622216518537 121.760 > 53 54 Sb 0.68165619695279 0.87500000000000 0.06622216518537 121.760 > 53 55 Sb 0.68165619695279 0.37500000000000 0.56622216518537 121.760 > 53 56 Sb 0.68165619695279 0.87500000000000 0.56622216518537 121.760 > 53 57 Sb 0.31550058819676 0.12500000000000 0.19240704648843 121.760 > 57 58 Sb 0.31550058819676 0.62500000000000 0.19240704648843 121.760 > 57 59 Sb 0.31550058819676 0.12500000000000 0.69240704648843 121.760 > 57 60 Sb 0.31550058819676 0.62500000000000 0.69240704648843 121.760 > 57 61 Sb 0.18165619695279 0.37500000000000 0.18377783481463 121.760 > 61 62 Sb 0.18165619695279 0.87500000000000 0.18377783481463 121.760 > 61 63 Sb 0.18165619695279 0.37500000000000 0.68377783481463 121.760 > 61 64 Sb 0.18165619695279 0.87500000000000 0.68377783481463 121.760 > 61 65 O 0.27930635696426 0.12500000000000 0.31340055191469 15.999 > 65 66 O 0.27930635696426 0.62500000000000 0.31340055191469 15.999 > 65 67 O 0.27930635696426 0.12500000000000 0.81340055191469 15.999 > 65 68 O 0.27930635696426 0.62500000000000 0.81340055191469 15.999 > 65 69 O 0.90931680945823 0.01209993916411 0.31464586411399 15.999 > 69 70 O 0.90931680945823 0.51209993916411 0.31464586411399 15.999 > 69 71 O 0.90931680945823 0.01209993916411 0.81464586411399 15.999 > 69 72 O 0.90931680945823 0.51209993916411 0.81464586411399 15.999 > 69 73 O 0.90931680945823 0.23790006083589 0.31464586411399 15.999 > 73 74 O 0.90931680945823 0.73790006083589 0.31464586411399 15.999 > 73 75 O 0.90931680945823 0.23790006083589 0.81464586411399 15.999 > 73 76 O 0.90931680945823 0.73790006083589 0.81464586411399 15.999 > 73 77 O 0.59338686465550 0.26230521324368 0.31039975913423 15.999 > 77 78 O 0.59338686465550 0.76230521324368 0.31039975913423 15.999 > 77 79 O 0.59338686465550 0.26230521324368 0.81039975913423 15.999 > 77 80 O 0.59338686465550 0.76230521324368 0.81039975913423 15.999 > 77 81 O 0.59338686465550 0.48769478675632 0.31039975913423 15.999 > 81 82 O 0.59338686465550 0.98769478675632 0.31039975913423 15.999 > 81 83 O 0.59338686465550 0.48769478675632 0.81039975913423 15.999 > 81 84 O 0.59338686465550 0.98769478675632 0.81039975913423 15.999 > 81 85 O 0.40931680945823 0.23790006083589 0.43535413588601 15.999 > 85 86 O 0.40931680945823 0.73790006083589 0.43535413588601 15.999 > 85 87 O 0.40931680945823 0.23790006083589 0.93535413588601 15.999 > 85 88 O 0.40931680945823 0.73790006083589 0.93535413588601 15.999 > 85 89 O 0.77930635696426 0.12500000000000 0.43659944808531 15.999 > 89 90 O 0.77930635696426 0.62500000000000 0.43659944808531 15.999 > 89 91 O 0.77930635696426 0.12500000000000 0.93659944808531 15.999 > 89 92 O 0.77930635696426 0.62500000000000 0.93659944808531 15.999 > 89 93 O 0.09338686465550 0.26230521324368 0.43960024086577 15.999 > 93 94 O 0.09338686465550 0.76230521324368 0.43960024086577 15.999 > 93 95 O 0.09338686465550 0.26230521324368 0.93960024086577 15.999 > 93 96 O 0.09338686465550 0.76230521324368 0.93960024086577 15.999 > 93 97 O 0.40931680945823 0.01209993916411 0.43535413588601 15.999 > 97 98 O 0.40931680945823 0.51209993916411 0.43535413588601 15.999 > 97 99 O 0.40931680945823 0.01209993916411 0.93535413588601 15.999 > 97 100 O 0.40931680945823 0.51209993916411 0.93535413588601 15.999 > 97 101 O 0.09338686465550 0.48769478675632 0.43960024086577 15.999 > 101 102 O 0.09338686465550 0.98769478675632 0.43960024086577 15.999 > 101 103 O 0.09338686465550 0.48769478675632 0.93960024086577 15.999 > 101 104 O 0.09338686465550 0.98769478675632 0.93960024086577 15.999 > 101 105 O 0.22069364303574 0.37500000000000 0.06340055191469 15.999 > 105 106 O 0.22069364303574 0.87500000000000 0.06340055191469 15.999 > 105 107 O 0.22069364303574 0.37500000000000 0.56340055191469 15.999 > 105 108 O 0.22069364303574 0.87500000000000 0.56340055191469 15.999 > 105 109 O 0.59068319054177 0.26209993916411 0.06464586411399 15.999 > 109 110 O 0.59068319054177 0.76209993916411 0.06464586411399 15.999 > 109 111 O 0.59068319054177 0.26209993916411 0.56464586411399 15.999 > 109 112 O 0.59068319054177 0.76209993916411 0.56464586411399 15.999 > 109 113 O 0.59068319054177 0.48790006083589 0.06464586411399 15.999 > 113 114 O 0.59068319054177 0.98790006083589 0.06464586411399 15.999 > 113 115 O 0.59068319054177 0.48790006083589 0.56464586411399 15.999 > 113 116 O 0.59068319054177 0.98790006083589 0.56464586411399 15.999 > 113 117 O 0.90661313534450 0.01230521324368 0.06039975913423 15.999 > 117 118 O 0.90661313534450 0.51230521324368 0.06039975913423 15.999 > 117 119 O 0.90661313534450 0.01230521324368 0.56039975913423 15.999 > 117 120 O 0.90661313534450 0.51230521324368 0.56039975913423 15.999 > 117 121 O 0.90661313534450 0.23769478675632 0.06039975913423 15.999 > 121 122 O 0.90661313534450 0.73769478675632 0.06039975913423 15.999 > 121 123 O 0.90661313534450 0.23769478675632 0.56039975913423 15.999 > 121 124 O 0.90661313534450 0.73769478675632 0.56039975913423 15.999 > 121 125 O 0.72069364303574 0.37500000000000 0.18659944808531 15.999 > 125 126 O 0.72069364303574 0.87500000000000 0.18659944808531 15.999 > 125 127 O 0.72069364303574 0.37500000000000 0.68659944808531 15.999 > 125 128 O 0.72069364303574 0.87500000000000 0.68659944808531 15.999 > 125 129 O 0.40661313534450 0.01230521324368 0.18960024086577 15.999 > 129 130 O 0.40661313534450 0.51230521324368 0.18960024086577 15.999 > 129 131 O 0.40661313534450 0.01230521324368 0.68960024086577 15.999 > 129 132 O 0.40661313534450 0.51230521324368 0.68960024086577 15.999 > 129 133 O 0.40661313534450 0.23769478675632 0.18960024086577 15.999 > 133 134 O 0.40661313534450 0.73769478675632 0.18960024086577 15.999 > 133 135 O 0.40661313534450 0.23769478675632 0.68960024086577 15.999 > 133 136 O 0.40661313534450 0.73769478675632 0.68960024086577 15.999 > 133 137 O 0.09068319054177 0.26209993916411 0.18535413588601 15.999 > 137 138 O 0.09068319054177 0.76209993916411 0.18535413588601 15.999 > 137 139 O 0.09068319054177 0.26209993916411 0.68535413588601 15.999 > 137 140 O 0.09068319054177 0.76209993916411 0.68535413588601 15.999 > 137 141 O 0.09068319054177 0.48790006083589 0.18535413588601 15.999 > 141 142 O 0.09068319054177 0.98790006083589 0.18535413588601 15.999 > 141 143 O 0.09068319054177 0.48790006083589 0.68535413588601 15.999 > 141 144 O 0.09068319054177 0.98790006083589 0.68535413588601 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8900907 0.0000000 0.0000000 0.0000000 4.2687796 0.0000000 0.0000000 0.0000000 4.8765128 -------------------------- Born effective charges -------------------------- 1 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 2 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 3 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 4 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 5 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 6 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 7 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 8 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 9 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 10 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 11 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 12 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 13 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 14 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 15 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 16 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 17 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 18 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 19 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 20 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 21 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 22 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 23 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 24 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 25 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 26 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 27 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 28 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 29 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 30 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 31 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 32 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 33 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 34 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 35 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 36 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 37, 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[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 2026-01-09 00:35:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:35:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.363752809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.103474959999998 Atomic positions (fractional): 1 Ba 0.07361101919061 0.25000000000000 0.62548275062566 137.327 2 Ba 0.43101167760253 0.75000000000000 0.62480644454251 137.327 3 Ba 0.93101167760253 0.75000000000000 0.87519355545749 137.327 4 Ba 0.57361101919061 0.25000000000000 0.87451724937434 137.327 5 Ba 0.06898832239747 0.25000000000000 0.12480644454251 137.327 6 Ba 0.42638898080939 0.75000000000000 0.12548275062566 137.327 7 Ba 0.56898832239747 0.25000000000000 0.37519355545749 137.327 8 Ba 0.92638898080939 0.75000000000000 0.37451724937434 137.327 9 Sb 0.81834380304721 0.25000000000000 0.63244433037074 121.760 10 Sb 0.68449941180324 0.75000000000000 0.61518590702313 121.760 11 Sb 0.31834380304721 0.25000000000000 0.86755566962926 121.760 12 Sb 0.18449941180324 0.75000000000000 0.88481409297687 121.760 13 Sb 0.81550058819676 0.25000000000000 0.11518590702313 121.760 14 Sb 0.68165619695279 0.75000000000000 0.13244433037074 121.760 15 Sb 0.31550058819676 0.25000000000000 0.38481409297686 121.760 16 Sb 0.18165619695279 0.75000000000000 0.36755566962926 121.760 17 O 0.27930635696426 0.25000000000000 0.62680110382939 15.999 18 O 0.90931680945823 0.02419987832822 0.62929172822799 15.999 19 O 0.90931680945823 0.47580012167178 0.62929172822799 15.999 20 O 0.59338686465550 0.52461042648736 0.62079951826846 15.999 21 O 0.59338686465550 0.97538957351264 0.62079951826846 15.999 22 O 0.40931680945823 0.47580012167178 0.87070827177201 15.999 23 O 0.77930635696426 0.25000000000000 0.87319889617061 15.999 24 O 0.09338686465550 0.52461042648736 0.87920048173154 15.999 25 O 0.40931680945823 0.02419987832822 0.87070827177201 15.999 26 O 0.09338686465550 0.97538957351264 0.87920048173154 15.999 27 O 0.22069364303574 0.75000000000000 0.12680110382939 15.999 28 O 0.59068319054177 0.52419987832822 0.12929172822799 15.999 29 O 0.59068319054177 0.97580012167178 0.12929172822799 15.999 30 O 0.90661313534450 0.02461042648736 0.12079951826846 15.999 31 O 0.90661313534450 0.47538957351264 0.12079951826846 15.999 32 O 0.72069364303574 0.75000000000000 0.37319889617061 15.999 33 O 0.40661313534450 0.02461042648736 0.37920048173154 15.999 34 O 0.40661313534450 0.47538957351264 0.37920048173154 15.999 35 O 0.09068319054177 0.52419987832822 0.37070827177201 15.999 36 O 0.09068319054177 0.97580012167178 0.37070827177201 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.404973030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.727505619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.206949919999996 Atomic positions (fractional): 1 Ba 0.07361101919061 0.12500000000000 0.31274137531283 137.327 > 1 2 Ba 0.07361101919061 0.62500000000000 0.31274137531283 137.327 > 1 3 Ba 0.07361101919061 0.12500000000000 0.81274137531283 137.327 > 1 4 Ba 0.07361101919061 0.62500000000000 0.81274137531283 137.327 > 1 5 Ba 0.43101167760253 0.37500000000000 0.31240322227125 137.327 > 5 6 Ba 0.43101167760253 0.87500000000000 0.31240322227125 137.327 > 5 7 Ba 0.43101167760253 0.37500000000000 0.81240322227125 137.327 > 5 8 Ba 0.43101167760253 0.87500000000000 0.81240322227125 137.327 > 5 9 Ba 0.93101167760253 0.37500000000000 0.43759677772875 137.327 > 9 10 Ba 0.93101167760253 0.87500000000000 0.43759677772875 137.327 > 9 11 Ba 0.93101167760253 0.37500000000000 0.93759677772875 137.327 > 9 12 Ba 0.93101167760253 0.87500000000000 0.93759677772875 137.327 > 9 13 Ba 0.57361101919061 0.12500000000000 0.43725862468717 137.327 > 13 14 Ba 0.57361101919061 0.62500000000000 0.43725862468717 137.327 > 13 15 Ba 0.57361101919061 0.12500000000000 0.93725862468717 137.327 > 13 16 Ba 0.57361101919061 0.62500000000000 0.93725862468717 137.327 > 13 17 Ba 0.06898832239747 0.12500000000000 0.06240322227125 137.327 > 17 18 Ba 0.06898832239747 0.62500000000000 0.06240322227125 137.327 > 17 19 Ba 0.06898832239747 0.12500000000000 0.56240322227125 137.327 > 17 20 Ba 0.06898832239747 0.62500000000000 0.56240322227125 137.327 > 17 21 Ba 0.42638898080939 0.37500000000000 0.06274137531283 137.327 > 21 22 Ba 0.42638898080939 0.87500000000000 0.06274137531283 137.327 > 21 23 Ba 0.42638898080939 0.37500000000000 0.56274137531283 137.327 > 21 24 Ba 0.42638898080939 0.87500000000000 0.56274137531283 137.327 > 21 25 Ba 0.56898832239747 0.12500000000000 0.18759677772875 137.327 > 25 26 Ba 0.56898832239747 0.62500000000000 0.18759677772875 137.327 > 25 27 Ba 0.56898832239747 0.12500000000000 0.68759677772875 137.327 > 25 28 Ba 0.56898832239747 0.62500000000000 0.68759677772875 137.327 > 25 29 Ba 0.92638898080939 0.37500000000000 0.18725862468717 137.327 > 29 30 Ba 0.92638898080939 0.87500000000000 0.18725862468717 137.327 > 29 31 Ba 0.92638898080939 0.37500000000000 0.68725862468717 137.327 > 29 32 Ba 0.92638898080939 0.87500000000000 0.68725862468717 137.327 > 29 33 Sb 0.81834380304721 0.12500000000000 0.31622216518537 121.760 > 33 34 Sb 0.81834380304721 0.62500000000000 0.31622216518537 121.760 > 33 35 Sb 0.81834380304721 0.12500000000000 0.81622216518537 121.760 > 33 36 Sb 0.81834380304721 0.62500000000000 0.81622216518537 121.760 > 33 37 Sb 0.68449941180324 0.37500000000000 0.30759295351157 121.760 > 37 38 Sb 0.68449941180324 0.87500000000000 0.30759295351157 121.760 > 37 39 Sb 0.68449941180324 0.37500000000000 0.80759295351157 121.760 > 37 40 Sb 0.68449941180324 0.87500000000000 0.80759295351157 121.760 > 37 41 Sb 0.31834380304721 0.12500000000000 0.43377783481463 121.760 > 41 42 Sb 0.31834380304721 0.62500000000000 0.43377783481463 121.760 > 41 43 Sb 0.31834380304721 0.12500000000000 0.93377783481463 121.760 > 41 44 Sb 0.31834380304721 0.62500000000000 0.93377783481463 121.760 > 41 45 Sb 0.18449941180324 0.37500000000000 0.44240704648843 121.760 > 45 46 Sb 0.18449941180324 0.87500000000000 0.44240704648843 121.760 > 45 47 Sb 0.18449941180324 0.37500000000000 0.94240704648843 121.760 > 45 48 Sb 0.18449941180324 0.87500000000000 0.94240704648843 121.760 > 45 49 Sb 0.81550058819676 0.12500000000000 0.05759295351157 121.760 > 49 50 Sb 0.81550058819676 0.62500000000000 0.05759295351157 121.760 > 49 51 Sb 0.81550058819676 0.12500000000000 0.55759295351157 121.760 > 49 52 Sb 0.81550058819676 0.62500000000000 0.55759295351157 121.760 > 49 53 Sb 0.68165619695279 0.37500000000000 0.06622216518537 121.760 > 53 54 Sb 0.68165619695279 0.87500000000000 0.06622216518537 121.760 > 53 55 Sb 0.68165619695279 0.37500000000000 0.56622216518537 121.760 > 53 56 Sb 0.68165619695279 0.87500000000000 0.56622216518537 121.760 > 53 57 Sb 0.31550058819676 0.12500000000000 0.19240704648843 121.760 > 57 58 Sb 0.31550058819676 0.62500000000000 0.19240704648843 121.760 > 57 59 Sb 0.31550058819676 0.12500000000000 0.69240704648843 121.760 > 57 60 Sb 0.31550058819676 0.62500000000000 0.69240704648843 121.760 > 57 61 Sb 0.18165619695279 0.37500000000000 0.18377783481463 121.760 > 61 62 Sb 0.18165619695279 0.87500000000000 0.18377783481463 121.760 > 61 63 Sb 0.18165619695279 0.37500000000000 0.68377783481463 121.760 > 61 64 Sb 0.18165619695279 0.87500000000000 0.68377783481463 121.760 > 61 65 O 0.27930635696426 0.12500000000000 0.31340055191469 15.999 > 65 66 O 0.27930635696426 0.62500000000000 0.31340055191469 15.999 > 65 67 O 0.27930635696426 0.12500000000000 0.81340055191469 15.999 > 65 68 O 0.27930635696426 0.62500000000000 0.81340055191469 15.999 > 65 69 O 0.90931680945823 0.01209993916411 0.31464586411399 15.999 > 69 70 O 0.90931680945823 0.51209993916411 0.31464586411399 15.999 > 69 71 O 0.90931680945823 0.01209993916411 0.81464586411399 15.999 > 69 72 O 0.90931680945823 0.51209993916411 0.81464586411399 15.999 > 69 73 O 0.90931680945823 0.23790006083589 0.31464586411399 15.999 > 73 74 O 0.90931680945823 0.73790006083589 0.31464586411399 15.999 > 73 75 O 0.90931680945823 0.23790006083589 0.81464586411399 15.999 > 73 76 O 0.90931680945823 0.73790006083589 0.81464586411399 15.999 > 73 77 O 0.59338686465550 0.26230521324368 0.31039975913423 15.999 > 77 78 O 0.59338686465550 0.76230521324368 0.31039975913423 15.999 > 77 79 O 0.59338686465550 0.26230521324368 0.81039975913423 15.999 > 77 80 O 0.59338686465550 0.76230521324368 0.81039975913423 15.999 > 77 81 O 0.59338686465550 0.48769478675632 0.31039975913423 15.999 > 81 82 O 0.59338686465550 0.98769478675632 0.31039975913423 15.999 > 81 83 O 0.59338686465550 0.48769478675632 0.81039975913423 15.999 > 81 84 O 0.59338686465550 0.98769478675632 0.81039975913423 15.999 > 81 85 O 0.40931680945823 0.23790006083589 0.43535413588601 15.999 > 85 86 O 0.40931680945823 0.73790006083589 0.43535413588601 15.999 > 85 87 O 0.40931680945823 0.23790006083589 0.93535413588601 15.999 > 85 88 O 0.40931680945823 0.73790006083589 0.93535413588601 15.999 > 85 89 O 0.77930635696426 0.12500000000000 0.43659944808531 15.999 > 89 90 O 0.77930635696426 0.62500000000000 0.43659944808531 15.999 > 89 91 O 0.77930635696426 0.12500000000000 0.93659944808531 15.999 > 89 92 O 0.77930635696426 0.62500000000000 0.93659944808531 15.999 > 89 93 O 0.09338686465550 0.26230521324368 0.43960024086577 15.999 > 93 94 O 0.09338686465550 0.76230521324368 0.43960024086577 15.999 > 93 95 O 0.09338686465550 0.26230521324368 0.93960024086577 15.999 > 93 96 O 0.09338686465550 0.76230521324368 0.93960024086577 15.999 > 93 97 O 0.40931680945823 0.01209993916411 0.43535413588601 15.999 > 97 98 O 0.40931680945823 0.51209993916411 0.43535413588601 15.999 > 97 99 O 0.40931680945823 0.01209993916411 0.93535413588601 15.999 > 97 100 O 0.40931680945823 0.51209993916411 0.93535413588601 15.999 > 97 101 O 0.09338686465550 0.48769478675632 0.43960024086577 15.999 > 101 102 O 0.09338686465550 0.98769478675632 0.43960024086577 15.999 > 101 103 O 0.09338686465550 0.48769478675632 0.93960024086577 15.999 > 101 104 O 0.09338686465550 0.98769478675632 0.93960024086577 15.999 > 101 105 O 0.22069364303574 0.37500000000000 0.06340055191469 15.999 > 105 106 O 0.22069364303574 0.87500000000000 0.06340055191469 15.999 > 105 107 O 0.22069364303574 0.37500000000000 0.56340055191469 15.999 > 105 108 O 0.22069364303574 0.87500000000000 0.56340055191469 15.999 > 105 109 O 0.59068319054177 0.26209993916411 0.06464586411399 15.999 > 109 110 O 0.59068319054177 0.76209993916411 0.06464586411399 15.999 > 109 111 O 0.59068319054177 0.26209993916411 0.56464586411399 15.999 > 109 112 O 0.59068319054177 0.76209993916411 0.56464586411399 15.999 > 109 113 O 0.59068319054177 0.48790006083589 0.06464586411399 15.999 > 113 114 O 0.59068319054177 0.98790006083589 0.06464586411399 15.999 > 113 115 O 0.59068319054177 0.48790006083589 0.56464586411399 15.999 > 113 116 O 0.59068319054177 0.98790006083589 0.56464586411399 15.999 > 113 117 O 0.90661313534450 0.01230521324368 0.06039975913423 15.999 > 117 118 O 0.90661313534450 0.51230521324368 0.06039975913423 15.999 > 117 119 O 0.90661313534450 0.01230521324368 0.56039975913423 15.999 > 117 120 O 0.90661313534450 0.51230521324368 0.56039975913423 15.999 > 117 121 O 0.90661313534450 0.23769478675632 0.06039975913423 15.999 > 121 122 O 0.90661313534450 0.73769478675632 0.06039975913423 15.999 > 121 123 O 0.90661313534450 0.23769478675632 0.56039975913423 15.999 > 121 124 O 0.90661313534450 0.73769478675632 0.56039975913423 15.999 > 121 125 O 0.72069364303574 0.37500000000000 0.18659944808531 15.999 > 125 126 O 0.72069364303574 0.87500000000000 0.18659944808531 15.999 > 125 127 O 0.72069364303574 0.37500000000000 0.68659944808531 15.999 > 125 128 O 0.72069364303574 0.87500000000000 0.68659944808531 15.999 > 125 129 O 0.40661313534450 0.01230521324368 0.18960024086577 15.999 > 129 130 O 0.40661313534450 0.51230521324368 0.18960024086577 15.999 > 129 131 O 0.40661313534450 0.01230521324368 0.68960024086577 15.999 > 129 132 O 0.40661313534450 0.51230521324368 0.68960024086577 15.999 > 129 133 O 0.40661313534450 0.23769478675632 0.18960024086577 15.999 > 133 134 O 0.40661313534450 0.73769478675632 0.18960024086577 15.999 > 133 135 O 0.40661313534450 0.23769478675632 0.68960024086577 15.999 > 133 136 O 0.40661313534450 0.73769478675632 0.68960024086577 15.999 > 133 137 O 0.09068319054177 0.26209993916411 0.18535413588601 15.999 > 137 138 O 0.09068319054177 0.76209993916411 0.18535413588601 15.999 > 137 139 O 0.09068319054177 0.26209993916411 0.68535413588601 15.999 > 137 140 O 0.09068319054177 0.76209993916411 0.68535413588601 15.999 > 137 141 O 0.09068319054177 0.48790006083589 0.18535413588601 15.999 > 141 142 O 0.09068319054177 0.98790006083589 0.18535413588601 15.999 > 141 143 O 0.09068319054177 0.48790006083589 0.68535413588601 15.999 > 141 144 O 0.09068319054177 0.98790006083589 0.68535413588601 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8900907 0.0000000 0.0000000 0.0000000 4.2687796 0.0000000 0.0000000 0.0000000 4.8765128 -------------------------- Born effective charges -------------------------- 1 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 2 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 3 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 4 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 5 Ba 2.6085903 0.0000000 0.0390176 0.0000000 2.9714813 0.0000000 0.1152512 0.0000000 2.5491109 6 Ba 2.8321094 0.0000000 0.0289672 0.0000000 2.7718428 0.0000000 0.1184081 0.0000000 2.9272237 7 Ba 2.6085903 0.0000000 -0.0390176 0.0000000 2.9714813 0.0000000 -0.1152512 0.0000000 2.5491109 8 Ba 2.8321094 0.0000000 -0.0289672 0.0000000 2.7718428 0.0000000 -0.1184081 0.0000000 2.9272237 9 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 10 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 11 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 12 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 13 Sb 2.3145323 0.0000000 0.3043670 0.0000000 2.8471996 0.0000000 0.6479529 0.0000000 2.2007112 14 Sb 2.3151954 0.0000000 0.2995244 0.0000000 2.8642552 0.0000000 0.6569200 0.0000000 2.1535680 15 Sb 2.3145323 0.0000000 -0.3043670 0.0000000 2.8471996 0.0000000 -0.6479529 0.0000000 2.2007112 16 Sb 2.3151954 0.0000000 -0.2995244 0.0000000 2.8642552 0.0000000 -0.6569200 0.0000000 2.1535680 17 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 18 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 19 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 20 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 21 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 22 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 23 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 24 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 25 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 26 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 27 O -1.3564952 0.0000000 0.0116005 0.0000000 -1.0249014 0.0000000 0.0353346 0.0000000 -4.6583444 28 O -2.1663774 -0.3680214 0.0889261 -0.8564997 -2.6091782 0.1193659 -0.2263359 -0.3096724 -1.3285175 29 O -2.1663774 0.3680214 0.0889261 0.8564997 -2.6091782 -0.1193659 -0.2263359 0.3096724 -1.3285175 30 O -2.1905886 0.3494146 0.0721202 0.8515317 -2.6057606 -0.1014743 -0.2444855 0.3212875 -1.2576171 31 O -2.1905886 -0.3494146 0.0721202 -0.8515317 -2.6057606 0.1014743 -0.2444855 -0.3212875 -1.2576171 32 O -1.3564952 0.0000000 -0.0116005 0.0000000 -1.0249014 0.0000000 -0.0353346 0.0000000 -4.6583444 33 O -2.1905886 0.3494146 -0.0721202 0.8515317 -2.6057606 0.1014743 0.2444855 -0.3212875 -1.2576171 34 O -2.1905886 -0.3494146 -0.0721202 -0.8515317 -2.6057606 -0.1014743 0.2444855 0.3212875 -1.2576171 35 O -2.1663774 -0.3680214 -0.0889261 -0.8564997 -2.6091782 -0.1193659 0.2263359 0.3096724 -1.3285175 36 O -2.1663774 0.3680214 -0.0889261 0.8564997 -2.6091782 0.1193659 0.2263359 -0.3096724 -1.3285175 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 8 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.497 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.515 ( 0.000 0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 8.027 ( 0.000 0.000 0.000) 0.000 8.054 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 0.000 0.000) 0.000 8.351 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 9.397 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 10.053 ( 0.000 0.000 0.000) 0.000 10.164 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.778 ( 0.000 0.000 0.000) 0.000 10.831 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 11.712 ( 0.000 0.000 0.000) 0.000 17.083 ( 0.000 0.000 0.000) 0.000 17.088 ( 0.000 0.000 0.000) 0.000 17.263 ( 0.000 0.000 0.000) 0.000 17.271 ( 0.000 0.000 0.000) 0.000 17.630 ( 0.000 0.000 0.000) 0.000 17.772 ( 0.000 0.000 0.000) 0.000 18.183 ( 0.000 0.000 0.000) 0.000 18.256 ( 0.000 0.000 0.000) 0.000 18.264 ( 0.000 0.000 0.000) 0.000 18.325 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.390 ( 0.000 0.000 0.000) 0.000 19.965 ( 0.000 0.000 0.000) 0.000 19.973 ( 0.000 0.000 0.000) 0.000 20.169 ( 0.000 0.000 0.000) 0.000 20.514 ( 0.000 0.000 0.000) 0.000 20.517 ( 0.000 0.000 0.000) 0.000 20.862 ( 0.000 0.000 0.000) 0.000 20.870 ( 0.000 0.000 0.000) 0.000 21.303 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 13.463 0.000 0.000) 13.463 0.428 ( 17.967 0.000 0.000) 17.967 0.600 ( -8.201 0.000 0.000) 8.201 0.725 ( 26.485 0.000 0.000) 26.485 0.811 ( -14.387 0.000 0.000) 14.387 1.262 ( -15.594 0.000 0.000) 15.594 1.364 ( 4.374 0.000 0.000) 4.374 1.472 ( -4.962 0.000 0.000) 4.962 1.675 ( 6.180 0.000 0.000) 6.180 1.692 ( -0.521 0.000 0.000) 0.521 1.707 ( -1.162 0.000 0.000) 1.162 1.799 ( -3.980 0.000 0.000) 3.980 1.810 ( 2.187 0.000 0.000) 2.187 1.860 ( -1.864 0.000 0.000) 1.864 2.148 ( 0.005 0.000 0.000) 0.005 2.149 ( -0.027 0.000 0.000) 0.027 2.382 ( 7.253 0.000 0.000) 7.253 2.513 ( -2.799 0.000 0.000) 2.799 2.555 ( 8.231 0.000 0.000) 8.231 2.620 ( 2.922 0.000 0.000) 2.922 2.666 ( -2.667 0.000 0.000) 2.667 2.696 ( 3.326 0.000 0.000) 3.326 2.773 ( -4.413 0.000 0.000) 4.413 2.788 ( -1.684 0.000 0.000) 1.684 2.838 ( 0.208 0.000 0.000) 0.208 2.883 ( -1.108 0.000 0.000) 1.108 2.884 ( -3.848 0.000 0.000) 3.848 2.907 ( -8.369 0.000 0.000) 8.369 2.986 ( 0.461 0.000 0.000) 0.461 2.998 ( -0.460 0.000 0.000) 0.460 3.263 ( 0.450 0.000 0.000) 0.450 3.272 ( -0.277 0.000 0.000) 0.277 3.369 ( 5.462 0.000 0.000) 5.462 3.446 ( -0.362 0.000 0.000) 0.362 3.449 ( -0.721 0.000 0.000) 0.721 3.479 ( 7.528 0.000 0.000) 7.528 3.481 ( -3.606 0.000 0.000) 3.606 3.617 ( -4.134 0.000 0.000) 4.134 4.331 ( 0.079 0.000 0.000) 0.079 4.333 ( -0.107 0.000 0.000) 0.107 4.412 ( 0.521 0.000 0.000) 0.521 4.412 ( 2.356 0.000 0.000) 2.356 4.429 ( 6.961 0.000 0.000) 6.961 4.566 ( 2.332 0.000 0.000) 2.332 4.586 ( 0.778 0.000 0.000) 0.778 4.648 ( -8.622 0.000 0.000) 8.622 4.750 ( 0.953 0.000 0.000) 0.953 4.803 ( -3.198 0.000 0.000) 3.198 5.176 ( 3.178 0.000 0.000) 3.178 5.236 ( -1.614 0.000 0.000) 1.614 5.270 ( -1.257 0.000 0.000) 1.257 5.273 ( -1.889 0.000 0.000) 1.889 5.379 ( 0.117 0.000 0.000) 0.117 5.396 ( -1.049 0.000 0.000) 1.049 5.404 ( 1.871 0.000 0.000) 1.871 5.473 ( -4.544 0.000 0.000) 4.544 5.714 ( 1.689 0.000 0.000) 1.689 5.718 ( 1.018 0.000 0.000) 1.018 5.861 ( 6.371 0.000 0.000) 6.371 5.994 ( -4.395 0.000 0.000) 4.395 7.017 ( 0.214 0.000 0.000) 0.214 7.021 ( -0.157 0.000 0.000) 0.157 7.395 ( 0.177 0.000 0.000) 0.177 7.398 ( -0.076 0.000 0.000) 0.076 7.492 ( 0.023 0.000 0.000) 0.023 7.495 ( -0.133 0.000 0.000) 0.133 7.511 ( 0.108 0.000 0.000) 0.108 7.514 ( -0.114 0.000 0.000) 0.114 7.746 ( 0.944 0.000 0.000) 0.944 7.762 ( -0.320 0.000 0.000) 0.320 7.925 ( 0.688 0.000 0.000) 0.688 7.944 ( -0.871 0.000 0.000) 0.871 8.036 ( 0.613 0.000 0.000) 0.613 8.049 ( -0.435 0.000 0.000) 0.435 8.237 ( 3.335 0.000 0.000) 3.335 8.345 ( -5.208 0.000 0.000) 5.208 9.424 ( 4.085 0.000 0.000) 4.085 9.477 ( 6.173 0.000 0.000) 6.173 9.527 ( -3.944 0.000 0.000) 3.944 9.638 ( -6.544 0.000 0.000) 6.544 10.170 ( 8.486 0.000 0.000) 8.486 10.372 ( -7.589 0.000 0.000) 7.589 10.783 ( 0.508 0.000 0.000) 0.508 10.804 ( -1.285 0.000 0.000) 1.285 10.940 ( 2.259 0.000 0.000) 2.259 10.980 ( -1.081 0.000 0.000) 1.081 11.751 ( 2.951 0.000 0.000) 2.951 11.821 ( -2.569 0.000 0.000) 2.569 17.084 ( 0.067 0.000 0.000) 0.067 17.086 ( -0.119 0.000 0.000) 0.119 17.265 ( 0.163 0.000 0.000) 0.163 17.269 ( -0.163 0.000 0.000) 0.163 17.660 ( 2.439 0.000 0.000) 2.439 17.730 ( -3.073 0.000 0.000) 3.073 18.222 ( 2.545 0.000 0.000) 2.545 18.254 ( -0.260 0.000 0.000) 0.260 18.267 ( 0.363 0.000 0.000) 0.363 18.299 ( -1.998 0.000 0.000) 1.998 18.388 ( 0.040 0.000 0.000) 0.040 18.389 ( -0.054 0.000 0.000) 0.054 19.967 ( 0.148 0.000 0.000) 0.148 19.971 ( -0.140 0.000 0.000) 0.140 20.514 ( 0.026 0.000 0.000) 0.026 20.515 ( -0.029 0.000 0.000) 0.029 20.865 ( 0.176 0.000 0.000) 0.176 20.868 ( -0.128 0.000 0.000) 0.128 21.305 ( 0.215 0.000 0.000) 0.215 21.311 ( -0.259 0.000 0.000) 0.259 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 18.807 0.000) 18.807 0.449 ( 0.000 22.533 0.000) 22.533 0.870 ( 0.000 11.166 0.000) 11.166 0.870 ( 0.000 41.764 0.000) 41.764 1.244 ( 0.000 -8.887 0.000) 8.887 1.269 ( 0.000 22.054 0.000) 22.054 1.335 ( 0.000 3.548 0.000) 3.548 1.577 ( 0.000 3.927 0.000) 3.927 1.679 ( 0.000 3.017 0.000) 3.017 1.698 ( 0.000 -2.390 0.000) 2.390 1.708 ( 0.000 -2.274 0.000) 2.274 1.790 ( 0.000 1.442 0.000) 1.442 1.939 ( 0.000 8.564 0.000) 8.564 2.027 ( 0.000 11.733 0.000) 11.733 2.102 ( 0.000 -3.798 0.000) 3.798 2.228 ( 0.000 -2.768 0.000) 2.768 2.299 ( 0.000 2.474 0.000) 2.474 2.374 ( 0.000 -6.678 0.000) 6.678 2.464 ( 0.000 -6.924 0.000) 6.924 2.516 ( 0.000 -11.997 0.000) 11.997 2.567 ( 0.000 -2.556 0.000) 2.556 2.624 ( 0.000 -5.854 0.000) 5.854 2.688 ( 0.000 -7.749 0.000) 7.749 2.706 ( 0.000 -6.531 0.000) 6.531 2.859 ( 0.000 0.470 0.000) 0.470 2.926 ( 0.000 -5.366 0.000) 5.366 2.939 ( 0.000 0.491 0.000) 0.491 2.952 ( 0.000 -2.960 0.000) 2.960 2.997 ( 0.000 0.657 0.000) 0.657 3.138 ( 0.000 -7.161 0.000) 7.161 3.304 ( 0.000 -2.867 0.000) 2.867 3.317 ( 0.000 4.329 0.000) 4.329 3.323 ( 0.000 5.296 0.000) 5.296 3.339 ( 0.000 4.779 0.000) 4.779 3.563 ( 0.000 8.842 0.000) 8.842 3.574 ( 0.000 8.946 0.000) 8.946 3.598 ( 0.000 -6.608 0.000) 6.608 3.604 ( 0.000 6.539 0.000) 6.539 3.896 ( 0.000 1.933 0.000) 1.933 4.255 ( 0.000 -2.582 0.000) 2.582 4.308 ( 0.000 -2.001 0.000) 2.001 4.334 ( 0.000 -0.272 0.000) 0.272 4.385 ( 0.000 -1.673 0.000) 1.673 4.393 ( 0.000 -1.801 0.000) 1.801 4.598 ( 0.000 6.522 0.000) 6.522 4.616 ( 0.000 4.113 0.000) 4.113 4.748 ( 0.000 0.057 0.000) 0.057 4.847 ( 0.000 -0.332 0.000) 0.332 5.072 ( 0.000 -4.703 0.000) 4.703 5.177 ( 0.000 -5.394 0.000) 5.394 5.332 ( 0.000 -3.472 0.000) 3.472 5.358 ( 0.000 -4.271 0.000) 4.271 5.368 ( 0.000 6.830 0.000) 6.830 5.393 ( 0.000 6.210 0.000) 6.210 5.485 ( 0.000 8.836 0.000) 8.836 5.711 ( 0.000 6.066 0.000) 6.066 5.728 ( 0.000 2.781 0.000) 2.781 5.805 ( 0.000 3.761 0.000) 3.761 6.224 ( 0.000 14.980 0.000) 14.980 6.689 ( 0.000 -1.757 0.000) 1.757 6.965 ( 0.000 -4.112 0.000) 4.112 6.969 ( 0.000 -4.455 0.000) 4.455 7.237 ( 0.000 -9.885 0.000) 9.885 7.261 ( 0.000 -8.902 0.000) 8.902 7.563 ( 0.000 5.850 0.000) 5.850 7.564 ( 0.000 6.212 0.000) 6.212 7.641 ( 0.000 7.675 0.000) 7.675 7.648 ( 0.000 8.291 0.000) 8.291 7.724 ( 0.000 -0.530 0.000) 0.530 7.753 ( 0.000 -0.886 0.000) 0.886 7.874 ( 0.000 -3.333 0.000) 3.333 7.937 ( 0.000 -1.816 0.000) 1.816 8.156 ( 0.000 9.638 0.000) 9.638 8.297 ( 0.000 8.770 0.000) 8.770 8.369 ( 0.000 7.029 0.000) 7.029 8.423 ( 0.000 6.776 0.000) 6.776 9.371 ( 0.000 0.212 0.000) 0.212 9.384 ( 0.000 -1.298 0.000) 1.298 9.551 ( 0.000 -2.712 0.000) 2.712 9.698 ( 0.000 -1.372 0.000) 1.372 10.063 ( 0.000 0.960 0.000) 0.960 10.150 ( 0.000 -1.179 0.000) 1.179 10.437 ( 0.000 -2.900 0.000) 2.900 10.722 ( 0.000 -5.641 0.000) 5.641 10.761 ( 0.000 -7.110 0.000) 7.110 10.836 ( 0.000 -6.099 0.000) 6.099 10.933 ( 0.000 -5.865 0.000) 5.865 11.483 ( 0.000 -20.943 0.000) 20.943 17.099 ( 0.000 1.595 0.000) 1.595 17.104 ( 0.000 1.574 0.000) 1.574 17.267 ( 0.000 0.410 0.000) 0.410 17.275 ( 0.000 0.331 0.000) 0.331 17.962 ( 0.000 17.838 0.000) 17.838 18.242 ( 0.000 -1.594 0.000) 1.594 18.245 ( 0.000 -1.755 0.000) 1.755 18.357 ( 0.000 1.319 0.000) 1.319 18.368 ( 0.000 -2.075 0.000) 2.075 18.411 ( 0.000 17.142 0.000) 17.142 18.458 ( 0.000 13.450 0.000) 13.450 19.983 ( 0.000 1.836 0.000) 1.836 19.993 ( 0.000 2.084 0.000) 2.084 20.178 ( 0.000 0.863 0.000) 0.863 20.348 ( 0.000 -0.688 0.000) 0.688 20.495 ( 0.000 -1.893 0.000) 1.893 20.497 ( 0.000 -1.985 0.000) 1.985 20.754 ( 0.000 -10.309 0.000) 10.309 20.804 ( 0.000 -6.732 0.000) 6.732 21.273 ( 0.000 -3.365 0.000) 3.365 ======================= Grid point 4 (4/40) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 7.681 18.308 0.000) 19.854 0.574 ( 14.648 10.586 0.000) 18.073 0.755 ( -8.014 13.179 0.000) 15.424 0.950 ( -15.700 6.326 0.000) 16.927 1.080 ( 14.192 29.951 0.000) 33.144 1.328 ( -4.083 12.442 0.000) 13.095 1.395 ( 4.034 2.925 0.000) 4.983 1.506 ( -5.306 3.215 0.000) 6.204 1.701 ( 0.282 1.135 0.000) 1.169 1.704 ( 0.275 0.084 0.000) 0.287 1.753 ( 3.934 1.910 0.000) 4.373 1.796 ( 0.318 -0.416 0.000) 0.523 1.912 ( -1.657 9.584 0.000) 9.726 1.946 ( -4.757 10.673 0.000) 11.685 2.142 ( 1.693 -0.963 0.000) 1.948 2.175 ( -2.047 0.397 0.000) 2.085 2.343 ( 4.478 -3.251 0.000) 5.533 2.424 ( 0.866 -8.269 0.000) 8.314 2.471 ( 2.458 -6.993 0.000) 7.413 2.528 ( 0.136 -11.905 0.000) 11.906 2.579 ( 0.917 -3.348 0.000) 3.471 2.604 ( -1.347 -4.900 0.000) 5.081 2.695 ( 0.637 -7.434 0.000) 7.462 2.710 ( -0.221 -6.251 0.000) 6.255 2.869 ( 1.019 -0.398 0.000) 1.094 2.897 ( -2.548 -1.650 0.000) 3.036 2.898 ( -4.766 0.530 0.000) 4.796 2.926 ( -6.601 -0.954 0.000) 6.670 2.947 ( -0.288 -1.324 0.000) 1.355 2.955 ( -0.699 -1.601 0.000) 1.747 3.306 ( 0.650 4.082 0.000) 4.134 3.326 ( -0.842 4.844 0.000) 4.917 3.400 ( 5.298 -4.329 0.000) 6.842 3.417 ( 4.668 4.786 0.000) 6.685 3.519 ( -3.193 -0.079 0.000) 3.194 3.529 ( -2.973 5.144 0.000) 5.941 3.583 ( 0.384 8.111 0.000) 8.120 3.601 ( -0.671 3.452 0.000) 3.517 4.258 ( 10.495 -14.476 0.000) 17.880 4.309 ( 3.014 -4.926 0.000) 5.775 4.323 ( 0.927 -1.545 0.000) 1.802 4.330 ( -0.326 -2.171 0.000) 2.195 4.390 ( 0.375 -2.023 0.000) 2.057 4.397 ( 0.054 -2.056 0.000) 2.056 4.623 ( 1.384 5.303 0.000) 5.480 4.628 ( 0.714 3.747 0.000) 3.815 4.758 ( 1.254 0.107 0.000) 1.259 4.811 ( -2.664 -0.005 0.000) 2.664 5.101 ( 2.484 -4.685 0.000) 5.303 5.159 ( -1.699 -5.289 0.000) 5.555 5.292 ( -1.888 -1.408 0.000) 2.355 5.302 ( -2.408 -0.152 0.000) 2.413 5.389 ( 0.144 4.514 0.000) 4.516 5.391 ( 0.277 3.032 0.000) 3.044 5.538 ( 3.863 9.419 0.000) 10.181 5.659 ( -5.482 8.188 0.000) 9.854 5.748 ( 1.233 2.599 0.000) 2.876 5.771 ( -1.200 2.914 0.000) 3.151 6.222 ( 0.403 18.287 0.000) 18.291 6.319 ( -11.515 25.297 0.000) 27.795 6.966 ( 0.084 -4.200 0.000) 4.200 6.968 ( -0.064 -4.382 0.000) 4.383 7.243 ( 0.481 -9.662 0.000) 9.674 7.255 ( -0.455 -9.176 0.000) 9.187 7.563 ( -0.013 5.980 0.000) 5.980 7.563 ( -0.043 6.166 0.000) 6.166 7.644 ( 0.161 7.878 0.000) 7.880 7.647 ( -0.123 8.140 0.000) 8.140 7.733 ( 0.691 -0.851 0.000) 1.097 7.748 ( -0.425 -0.877 0.000) 0.974 7.894 ( 1.467 -2.835 0.000) 3.192 7.927 ( -1.053 -2.138 0.000) 2.383 8.163 ( 0.489 10.964 0.000) 10.974 8.190 ( -2.978 13.629 0.000) 13.950 8.319 ( 2.284 7.481 0.000) 7.822 8.405 ( -4.327 5.877 0.000) 7.298 9.411 ( 3.599 -1.213 0.000) 3.798 9.460 ( 5.234 -1.942 0.000) 5.583 9.508 ( -2.692 -1.629 0.000) 3.146 9.622 ( -6.284 -1.484 0.000) 6.457 10.168 ( 7.708 -0.089 0.000) 7.709 10.351 ( -6.811 -1.938 0.000) 7.081 10.723 ( 0.546 -6.310 0.000) 6.333 10.740 ( -1.070 -6.454 0.000) 6.542 10.869 ( 1.795 -7.212 0.000) 7.432 10.874 ( 5.695 -16.236 0.000) 17.206 11.077 ( 25.404 -32.867 0.000) 41.541 11.429 ( -6.028 -26.822 0.000) 27.491 17.100 ( 0.067 1.600 0.000) 1.602 17.102 ( -0.111 1.590 0.000) 1.593 17.269 ( 0.137 0.378 0.000) 0.402 17.273 ( -0.164 0.342 0.000) 0.380 18.043 ( 8.402 25.067 0.000) 26.438 18.242 ( 0.042 -1.609 0.000) 1.610 18.244 ( -0.099 -1.648 0.000) 1.651 18.364 ( 0.315 -1.250 0.000) 1.289 18.364 ( -2.293 1.368 0.000) 2.670 18.384 ( -8.916 15.044 0.000) 17.488 18.441 ( 2.751 20.578 0.000) 20.761 18.677 ( -34.398 50.081 0.000) 60.757 19.989 ( 0.141 2.136 0.000) 2.141 19.992 ( -0.123 2.107 0.000) 2.111 20.495 ( 0.018 -1.915 0.000) 1.915 20.496 ( -0.033 -1.922 0.000) 1.923 20.758 ( 0.277 -10.265 0.000) 10.269 20.762 ( 0.188 -10.556 0.000) 10.558 21.137 ( 10.832 -12.345 0.000) 16.423 21.253 ( -1.948 -5.126 0.000) 5.483 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 19.094 0.000) 19.094 0.872 ( 0.000 19.787 0.000) 19.787 1.136 ( 0.000 14.448 0.000) 14.448 1.159 ( 0.000 0.885 0.000) 0.885 1.379 ( 0.000 4.218 0.000) 4.218 1.610 ( 0.000 26.377 0.000) 26.377 1.615 ( 0.000 -3.866 0.000) 3.866 1.639 ( 0.000 -2.953 0.000) 2.953 1.666 ( 0.000 10.818 0.000) 10.818 1.699 ( 0.000 5.106 0.000) 5.106 1.707 ( 0.000 0.881 0.000) 0.881 1.843 ( 0.000 3.650 0.000) 3.650 2.080 ( 0.000 6.297 0.000) 6.297 2.118 ( 0.000 -2.876 0.000) 2.876 2.130 ( 0.000 8.781 0.000) 8.781 2.141 ( 0.000 -5.586 0.000) 5.586 2.222 ( 0.000 -5.807 0.000) 5.807 2.286 ( 0.000 -9.128 0.000) 9.128 2.313 ( 0.000 -5.979 0.000) 5.979 2.473 ( 0.000 10.272 0.000) 10.272 2.483 ( 0.000 -5.944 0.000) 5.944 2.520 ( 0.000 -1.199 0.000) 1.199 2.535 ( 0.000 -7.956 0.000) 7.956 2.555 ( 0.000 -9.223 0.000) 9.223 2.848 ( 0.000 -2.458 0.000) 2.458 2.849 ( 0.000 -0.806 0.000) 0.806 2.884 ( 0.000 -3.249 0.000) 3.249 2.900 ( 0.000 -3.408 0.000) 3.408 2.996 ( 0.000 -7.071 0.000) 7.071 3.001 ( 0.000 0.007 0.000) 0.007 3.224 ( 0.000 -5.346 0.000) 5.346 3.341 ( 0.000 -7.943 0.000) 7.943 3.469 ( 0.000 9.241 0.000) 9.241 3.471 ( 0.000 8.150 0.000) 8.150 3.507 ( 0.000 3.502 0.000) 3.502 3.720 ( 0.000 6.212 0.000) 6.212 3.740 ( 0.000 6.800 0.000) 6.800 3.743 ( 0.000 7.403 0.000) 7.403 3.949 ( 0.000 3.193 0.000) 3.193 4.224 ( 0.000 -0.972 0.000) 0.972 4.276 ( 0.000 -1.049 0.000) 1.049 4.322 ( 0.000 -1.297 0.000) 1.297 4.346 ( 0.000 -2.045 0.000) 2.045 4.351 ( 0.000 -2.198 0.000) 2.198 4.702 ( 0.000 3.948 0.000) 3.948 4.739 ( 0.000 -0.532 0.000) 0.532 4.748 ( 0.000 7.224 0.000) 7.224 4.828 ( 0.000 -1.726 0.000) 1.726 4.972 ( 0.000 -4.629 0.000) 4.629 5.083 ( 0.000 -3.346 0.000) 3.346 5.261 ( 0.000 -5.588 0.000) 5.588 5.261 ( 0.000 -2.948 0.000) 2.948 5.527 ( 0.000 8.705 0.000) 8.705 5.539 ( 0.000 7.959 0.000) 7.959 5.675 ( 0.000 9.553 0.000) 9.553 5.793 ( 0.000 3.914 0.000) 3.914 5.809 ( 0.000 3.292 0.000) 3.292 5.933 ( 0.000 8.937 0.000) 8.937 6.500 ( 0.000 10.400 0.000) 10.400 6.625 ( 0.000 -4.889 0.000) 4.889 6.888 ( 0.000 -3.187 0.000) 3.187 6.889 ( 0.000 -3.009 0.000) 3.009 7.056 ( 0.000 -8.138 0.000) 8.138 7.096 ( 0.000 -7.579 0.000) 7.579 7.684 ( 0.000 5.224 0.000) 5.224 7.698 ( 0.000 6.690 0.000) 6.690 7.708 ( 0.000 -0.738 0.000) 0.738 7.749 ( 0.000 1.436 0.000) 1.436 7.778 ( 0.000 5.657 0.000) 5.657 7.790 ( 0.000 5.828 0.000) 5.828 7.808 ( 0.000 -3.213 0.000) 3.213 7.893 ( 0.000 -2.555 0.000) 2.555 8.397 ( 0.000 13.844 0.000) 13.844 8.507 ( 0.000 11.718 0.000) 11.718 8.546 ( 0.000 10.092 0.000) 10.092 8.589 ( 0.000 9.289 0.000) 9.289 9.350 ( 0.000 -1.983 0.000) 1.983 9.388 ( 0.000 1.922 0.000) 1.922 9.478 ( 0.000 -4.434 0.000) 4.434 9.665 ( 0.000 -1.712 0.000) 1.712 10.086 ( 0.000 1.220 0.000) 1.220 10.133 ( 0.000 -0.146 0.000) 0.146 10.369 ( 0.000 -3.513 0.000) 3.513 10.560 ( 0.000 -12.596 0.000) 12.596 10.567 ( 0.000 -9.697 0.000) 9.697 10.676 ( 0.000 -9.540 0.000) 9.540 10.769 ( 0.000 -10.434 0.000) 10.434 11.025 ( 0.000 -22.519 0.000) 22.519 17.143 ( 0.000 2.749 0.000) 2.749 17.147 ( 0.000 2.707 0.000) 2.707 17.277 ( 0.000 0.460 0.000) 0.460 17.282 ( 0.000 0.309 0.000) 0.309 18.202 ( 0.000 -2.047 0.000) 2.047 18.204 ( 0.000 -2.156 0.000) 2.156 18.308 ( 0.000 -3.439 0.000) 3.439 18.312 ( 0.000 -3.471 0.000) 3.471 18.396 ( 0.000 24.485 0.000) 24.485 18.824 ( 0.000 22.870 0.000) 22.870 18.899 ( 0.000 27.085 0.000) 27.085 20.039 ( 0.000 3.821 0.000) 3.821 20.053 ( 0.000 3.858 0.000) 3.858 20.200 ( 0.000 1.293 0.000) 1.293 20.326 ( 0.000 -1.611 0.000) 1.611 20.440 ( 0.000 -3.687 0.000) 3.687 20.440 ( 0.000 -3.704 0.000) 3.704 20.504 ( 0.000 -13.567 0.000) 13.567 20.606 ( 0.000 -13.288 0.000) 13.288 21.152 ( 0.000 -9.397 0.000) 9.397 ======================= Grid point 7 (6/40) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.276 14.614 0.000) 16.325 0.930 ( 4.495 19.042 0.000) 19.566 1.035 ( -8.933 5.480 0.000) 10.480 1.057 ( -5.433 16.324 0.000) 17.205 1.448 ( 4.679 2.785 0.000) 5.445 1.559 ( -4.776 4.126 0.000) 6.312 1.581 ( 0.486 10.179 0.000) 10.191 1.621 ( -1.872 5.215 0.000) 5.541 1.719 ( 3.441 0.728 0.000) 3.518 1.753 ( 4.778 9.113 0.000) 10.289 1.795 ( 2.563 4.237 0.000) 4.952 1.813 ( -2.440 1.791 0.000) 3.027 2.074 ( -1.746 -0.805 0.000) 1.922 2.078 ( -2.065 1.597 0.000) 2.611 2.154 ( 3.593 3.723 0.000) 5.174 2.170 ( 1.403 2.792 0.000) 3.125 2.269 ( 2.521 -4.826 0.000) 5.445 2.297 ( 0.155 -9.249 0.000) 9.250 2.322 ( 0.914 -3.709 0.000) 3.820 2.391 ( -5.316 10.467 0.000) 11.739 2.492 ( 0.582 -5.737 0.000) 5.767 2.504 ( -0.457 -5.522 0.000) 5.540 2.549 ( 1.229 -7.538 0.000) 7.638 2.572 ( -0.042 -7.305 0.000) 7.305 2.837 ( -0.880 -2.425 0.000) 2.580 2.837 ( -0.474 -1.863 0.000) 1.923 2.874 ( -1.841 -1.494 0.000) 2.371 2.875 ( -2.267 -2.910 0.000) 3.689 2.930 ( -1.406 -2.275 0.000) 2.675 2.938 ( -2.293 -1.309 0.000) 2.640 3.280 ( 3.372 -7.172 0.000) 7.925 3.334 ( -0.999 -6.921 0.000) 6.992 3.459 ( -0.521 7.763 0.000) 7.781 3.472 ( -1.517 4.711 0.000) 4.949 3.552 ( 4.780 8.211 0.000) 9.501 3.656 ( -3.978 7.494 0.000) 8.485 3.736 ( 0.189 6.409 0.000) 6.412 3.740 ( -0.057 6.523 0.000) 6.523 4.126 ( 8.802 -1.833 0.000) 8.991 4.238 ( -0.612 -2.078 0.000) 2.166 4.300 ( 1.433 -1.017 0.000) 1.757 4.312 ( -0.306 -0.844 0.000) 0.897 4.344 ( -0.232 -2.341 0.000) 2.352 4.347 ( -0.403 -2.697 0.000) 2.727 4.706 ( 0.463 3.519 0.000) 3.550 4.724 ( -0.920 2.522 0.000) 2.685 4.768 ( 1.301 2.339 0.000) 2.676 4.804 ( -1.641 -0.874 0.000) 1.860 5.007 ( 2.503 -4.112 0.000) 4.814 5.062 ( -1.792 -3.747 0.000) 4.153 5.241 ( -0.941 -2.633 0.000) 2.796 5.244 ( -0.998 -4.205 0.000) 4.322 5.524 ( -0.197 8.368 0.000) 8.370 5.526 ( -0.499 8.097 0.000) 8.112 5.728 ( 3.819 9.413 0.000) 10.158 5.804 ( -1.065 4.072 0.000) 4.209 5.807 ( 1.043 3.604 0.000) 3.752 5.859 ( -4.535 8.371 0.000) 9.520 6.523 ( 1.892 9.643 0.000) 9.827 6.582 ( -2.887 3.593 0.000) 4.609 6.888 ( 0.033 -3.125 0.000) 3.125 6.889 ( -0.015 -3.032 0.000) 3.032 7.066 ( 0.791 -7.978 0.000) 8.017 7.086 ( -0.774 -7.703 0.000) 7.742 7.685 ( 0.088 4.965 0.000) 4.966 7.689 ( -0.296 4.605 0.000) 4.615 7.725 ( 0.883 1.344 0.000) 1.608 7.742 ( -0.576 1.374 0.000) 1.490 7.780 ( 0.185 5.725 0.000) 5.728 7.787 ( -0.276 5.758 0.000) 5.765 7.833 ( 1.845 -3.135 0.000) 3.638 7.875 ( -1.484 -2.850 0.000) 3.213 8.432 ( 2.523 14.956 0.000) 15.168 8.479 ( -2.436 14.322 0.000) 14.528 8.501 ( 0.284 10.499 0.000) 10.503 8.560 ( -3.533 9.267 0.000) 9.918 9.387 ( 0.903 -0.824 0.000) 1.222 9.397 ( 1.910 -4.050 0.000) 4.478 9.477 ( 1.780 -1.329 0.000) 2.222 9.590 ( -5.593 -1.485 0.000) 5.787 10.168 ( 5.969 0.098 0.000) 5.970 10.307 ( -5.050 -2.253 0.000) 5.530 10.430 ( 16.132 -15.111 0.000) 22.104 10.553 ( -0.652 -12.243 0.000) 12.260 10.573 ( 1.466 -10.074 0.000) 10.180 10.669 ( -1.593 -11.983 0.000) 12.088 10.792 ( 2.532 -11.000 0.000) 11.287 10.934 ( -7.491 -20.403 0.000) 21.735 17.144 ( 0.070 2.753 0.000) 2.754 17.146 ( -0.085 2.732 0.000) 2.734 17.278 ( 0.080 0.416 0.000) 0.424 17.280 ( -0.127 0.339 0.000) 0.361 18.202 ( -0.000 -2.080 0.000) 2.080 18.203 ( -0.055 -2.130 0.000) 2.131 18.309 ( 0.083 -3.402 0.000) 3.403 18.311 ( -0.097 -3.474 0.000) 3.475 18.534 ( 11.013 24.284 0.000) 26.665 18.764 ( -5.971 22.298 0.000) 23.084 18.979 ( 8.156 29.268 0.000) 30.383 19.422 ( -31.933 26.351 0.000) 41.402 20.049 ( 0.094 3.916 0.000) 3.917 20.052 ( -0.091 3.876 0.000) 3.877 20.438 ( -0.103 -4.217 0.000) 4.218 20.438 ( -0.104 -4.208 0.000) 4.209 20.506 ( 0.641 -13.708 0.000) 13.723 20.507 ( 0.192 -13.509 0.000) 13.510 20.905 ( 13.692 -11.942 0.000) 18.168 21.103 ( -4.567 -10.456 0.000) 11.410 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 18.515 0.000) 18.515 1.167 ( 0.000 10.049 0.000) 10.049 1.298 ( 0.000 11.598 0.000) 11.598 1.358 ( 0.000 5.829 0.000) 5.829 1.413 ( 0.000 0.026 0.000) 0.026 1.494 ( 0.000 -7.141 0.000) 7.141 1.645 ( 0.000 -7.145 0.000) 7.145 1.646 ( 0.000 5.618 0.000) 5.618 1.747 ( 0.000 4.053 0.000) 4.053 1.755 ( 0.000 -11.425 0.000) 11.425 1.803 ( 0.000 3.967 0.000) 3.967 1.902 ( 0.000 2.638 0.000) 2.638 2.035 ( 0.000 -3.421 0.000) 3.421 2.035 ( 0.000 -1.116 0.000) 1.116 2.152 ( 0.000 -2.101 0.000) 2.101 2.165 ( 0.000 0.127 0.000) 0.127 2.317 ( 0.000 -9.258 0.000) 9.258 2.335 ( 0.000 -7.627 0.000) 7.627 2.344 ( 0.000 -2.309 0.000) 2.309 2.382 ( 0.000 7.607 0.000) 7.607 2.392 ( 0.000 -6.608 0.000) 6.608 2.393 ( 0.000 8.152 0.000) 8.152 2.438 ( 0.000 16.034 0.000) 16.034 2.733 ( 0.000 8.539 0.000) 8.539 2.821 ( 0.000 -0.527 0.000) 0.527 2.837 ( 0.000 -1.637 0.000) 1.637 2.846 ( 0.000 -1.435 0.000) 1.435 2.857 ( 0.000 2.583 0.000) 2.583 2.872 ( 0.000 -4.707 0.000) 4.707 2.996 ( 0.000 -0.864 0.000) 0.864 3.092 ( 0.000 -8.057 0.000) 8.057 3.100 ( 0.000 -14.247 0.000) 14.247 3.632 ( 0.000 7.622 0.000) 7.622 3.636 ( 0.000 7.059 0.000) 7.059 3.673 ( 0.000 10.602 0.000) 10.602 3.790 ( 0.000 0.767 0.000) 0.767 3.825 ( 0.000 2.448 0.000) 2.448 3.889 ( 0.000 7.071 0.000) 7.071 4.004 ( 0.000 1.773 0.000) 1.773 4.163 ( 0.000 -6.982 0.000) 6.982 4.269 ( 0.000 0.248 0.000) 0.248 4.288 ( 0.000 -0.950 0.000) 0.950 4.310 ( 0.000 -1.626 0.000) 1.626 4.314 ( 0.000 -1.503 0.000) 1.503 4.746 ( 0.000 0.367 0.000) 0.367 4.747 ( 0.000 1.372 0.000) 1.372 4.784 ( 0.000 -2.390 0.000) 2.390 4.820 ( 0.000 -0.193 0.000) 0.193 4.932 ( 0.000 1.366 0.000) 1.366 5.074 ( 0.000 2.699 0.000) 2.699 5.139 ( 0.000 -6.701 0.000) 6.701 5.228 ( 0.000 -1.438 0.000) 1.438 5.681 ( 0.000 6.121 0.000) 6.121 5.687 ( 0.000 7.117 0.000) 7.117 5.788 ( 0.000 1.239 0.000) 1.239 5.840 ( 0.000 -0.262 0.000) 0.262 5.965 ( 0.000 15.001 0.000) 15.001 6.125 ( 0.000 10.167 0.000) 10.167 6.498 ( 0.000 -7.955 0.000) 7.955 6.557 ( 0.000 -5.456 0.000) 5.456 6.850 ( 0.000 -0.601 0.000) 0.601 6.861 ( 0.000 0.183 0.000) 0.183 6.927 ( 0.000 -4.838 0.000) 4.838 6.970 ( 0.000 -5.191 0.000) 5.191 7.692 ( 0.000 -0.502 0.000) 0.502 7.739 ( 0.000 1.877 0.000) 1.877 7.744 ( 0.000 -2.566 0.000) 2.566 7.817 ( 0.000 4.493 0.000) 4.493 7.825 ( 0.000 4.367 0.000) 4.367 7.838 ( 0.000 -2.822 0.000) 2.822 7.861 ( 0.000 2.592 0.000) 2.592 7.872 ( 0.000 2.377 0.000) 2.377 8.655 ( 0.000 11.265 0.000) 11.265 8.717 ( 0.000 8.449 0.000) 8.449 8.725 ( 0.000 7.160 0.000) 7.160 8.749 ( 0.000 6.041 0.000) 6.041 9.316 ( 0.000 -1.081 0.000) 1.081 9.389 ( 0.000 -4.291 0.000) 4.291 9.461 ( 0.000 5.538 0.000) 5.538 9.636 ( 0.000 -1.501 0.000) 1.501 10.110 ( 0.000 1.397 0.000) 1.397 10.155 ( 0.000 2.258 0.000) 2.258 10.316 ( 0.000 -1.640 0.000) 1.640 10.338 ( 0.000 -7.794 0.000) 7.794 10.371 ( 0.000 -8.789 0.000) 8.789 10.493 ( 0.000 -7.829 0.000) 7.829 10.543 ( 0.000 -11.922 0.000) 11.922 10.659 ( 0.000 -14.668 0.000) 14.668 17.201 ( 0.000 3.013 0.000) 3.013 17.204 ( 0.000 2.932 0.000) 2.932 17.278 ( 0.000 -0.464 0.000) 0.464 17.281 ( 0.000 -0.621 0.000) 0.621 18.173 ( 0.000 -0.689 0.000) 0.689 18.174 ( 0.000 -0.578 0.000) 0.578 18.238 ( 0.000 -3.456 0.000) 3.456 18.241 ( 0.000 -3.487 0.000) 3.487 18.871 ( 0.000 23.036 0.000) 23.036 19.317 ( 0.000 26.327 0.000) 26.327 19.328 ( 0.000 11.628 0.000) 11.628 20.130 ( 0.000 5.190 0.000) 5.190 20.139 ( 0.000 4.892 0.000) 4.892 20.228 ( 0.000 1.588 0.000) 1.588 20.243 ( 0.000 -13.678 0.000) 13.678 20.324 ( 0.000 -0.675 0.000) 0.675 20.327 ( 0.000 -7.886 0.000) 7.886 20.353 ( 0.000 -5.037 0.000) 5.037 20.353 ( 0.000 -5.034 0.000) 5.034 20.895 ( 0.000 -16.567 0.000) 16.567 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 1.814 15.685 0.000) 15.790 1.187 ( -1.549 9.779 0.000) 9.901 1.258 ( 1.612 12.690 0.000) 12.792 1.340 ( -2.620 10.717 0.000) 11.033 1.467 ( 4.604 -0.732 0.000) 4.662 1.582 ( 0.372 -4.046 0.000) 4.063 1.608 ( 0.919 -1.461 0.000) 1.726 1.641 ( 0.933 3.228 0.000) 3.360 1.720 ( -2.307 -0.631 0.000) 2.391 1.739 ( -2.576 -9.854 0.000) 10.185 1.812 ( 1.836 -0.732 0.000) 1.976 1.867 ( -2.465 -1.010 0.000) 2.665 2.037 ( 0.477 -0.947 0.000) 1.061 2.044 ( 0.498 1.831 0.000) 1.898 2.123 ( -1.258 -3.047 0.000) 3.297 2.138 ( -1.818 -1.123 0.000) 2.137 2.328 ( 0.709 -8.504 0.000) 8.534 2.338 ( 0.009 -6.625 0.000) 6.625 2.362 ( 1.176 -7.539 0.000) 7.630 2.386 ( -0.709 -6.929 0.000) 6.965 2.410 ( 2.422 8.241 0.000) 8.590 2.446 ( -0.045 12.773 0.000) 12.773 2.499 ( 7.608 12.008 0.000) 14.215 2.674 ( -5.690 12.249 0.000) 13.505 2.814 ( -0.813 0.087 0.000) 0.817 2.823 ( -0.373 0.333 0.000) 0.501 2.831 ( -0.507 -1.376 0.000) 1.467 2.852 ( -2.598 -1.209 0.000) 2.865 2.871 ( 0.487 -2.786 0.000) 2.828 2.888 ( -2.723 -3.552 0.000) 4.476 3.119 ( 1.682 -9.168 0.000) 9.321 3.139 ( 0.527 -10.724 0.000) 10.737 3.616 ( -0.730 7.718 0.000) 7.753 3.618 ( -0.805 7.769 0.000) 7.811 3.728 ( 3.251 8.198 0.000) 8.819 3.782 ( -1.021 2.133 0.000) 2.365 3.824 ( 0.117 3.162 0.000) 3.164 3.845 ( -1.896 7.299 0.000) 7.541 4.098 ( 4.980 -2.445 0.000) 5.547 4.166 ( -0.704 -6.530 0.000) 6.568 4.285 ( 1.096 -0.401 0.000) 1.167 4.293 ( 0.555 -0.713 0.000) 0.904 4.307 ( -0.350 -1.392 0.000) 1.436 4.307 ( -0.672 -1.259 0.000) 1.427 4.747 ( 0.121 1.290 0.000) 1.296 4.750 ( 0.111 1.007 0.000) 1.013 4.778 ( 0.109 -1.367 0.000) 1.371 4.801 ( -1.346 -0.223 0.000) 1.365 4.973 ( 2.923 1.107 0.000) 3.126 5.041 ( -2.546 1.893 0.000) 3.173 5.150 ( 1.203 -5.350 0.000) 5.483 5.196 ( -2.312 -2.615 0.000) 3.490 5.676 ( -0.147 6.654 0.000) 6.656 5.680 ( -0.424 7.038 0.000) 7.051 5.811 ( 1.356 0.106 0.000) 1.360 5.834 ( -0.588 -0.403 0.000) 0.713 5.995 ( 2.524 14.680 0.000) 14.895 6.072 ( -3.625 12.263 0.000) 12.787 6.530 ( 1.831 -7.687 0.000) 7.902 6.555 ( -0.382 -6.314 0.000) 6.326 6.853 ( 0.255 -0.388 0.000) 0.465 6.859 ( -0.184 0.004 0.000) 0.185 6.939 ( 0.860 -4.910 0.000) 4.984 6.960 ( -0.796 -5.082 0.000) 5.144 7.701 ( 0.834 0.145 0.000) 0.847 7.726 ( -1.038 1.314 0.000) 1.674 7.769 ( 1.835 -2.529 0.000) 3.125 7.810 ( -1.375 -0.397 0.000) 1.432 7.822 ( 0.316 4.241 0.000) 4.253 7.830 ( -0.429 1.928 0.000) 1.975 7.863 ( 0.173 2.589 0.000) 2.594 7.869 ( -0.258 2.492 0.000) 2.506 8.679 ( 1.622 9.148 0.000) 9.291 8.705 ( -0.933 8.083 0.000) 8.137 8.715 ( 0.124 9.724 0.000) 9.725 8.739 ( -1.287 7.525 0.000) 7.634 9.333 ( 1.773 -1.291 0.000) 2.193 9.401 ( -3.758 2.892 0.000) 4.741 9.446 ( 4.383 -2.372 0.000) 4.983 9.564 ( -5.103 -1.717 0.000) 5.384 10.177 ( 4.717 0.987 0.000) 4.819 10.274 ( 7.094 -1.799 0.000) 7.319 10.278 ( -3.308 -0.496 0.000) 3.345 10.338 ( -0.201 -7.023 0.000) 7.026 10.373 ( 0.892 -9.361 0.000) 9.403 10.456 ( -3.523 -8.581 0.000) 9.276 10.561 ( 1.515 -12.010 0.000) 12.105 10.616 ( -3.006 -13.268 0.000) 13.604 17.202 ( 0.056 2.995 0.000) 2.996 17.203 ( -0.052 2.954 0.000) 2.954 17.279 ( 0.021 -0.492 0.000) 0.492 17.280 ( -0.063 -0.571 0.000) 0.575 18.173 ( -0.018 -0.665 0.000) 0.665 18.173 ( -0.049 -0.612 0.000) 0.614 18.238 ( 0.045 -3.473 0.000) 3.474 18.240 ( -0.098 -3.490 0.000) 3.492 18.998 ( 9.818 22.402 0.000) 24.459 19.227 ( -7.768 23.711 0.000) 24.951 19.437 ( 9.537 12.745 0.000) 15.918 19.782 ( -19.857 8.626 0.000) 21.650 20.134 ( 0.129 4.421 0.000) 4.423 20.138 ( -0.136 4.769 0.000) 4.771 20.262 ( 1.229 -6.393 0.000) 6.510 20.298 ( -1.682 -2.605 0.000) 3.101 20.356 ( 0.188 -5.113 0.000) 5.116 20.358 ( 0.087 -4.826 0.000) 4.827 20.647 ( 11.665 -14.376 0.000) 18.513 20.837 ( -5.138 -16.451 0.000) 17.235 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 -8.319 0.000) 8.319 1.345 ( 0.000 8.319 0.000) 8.319 1.398 ( 0.000 -1.554 0.000) 1.554 1.398 ( 0.000 1.554 0.000) 1.554 1.463 ( 0.000 -16.295 0.000) 16.295 1.463 ( 0.000 16.295 0.000) 16.295 1.488 ( 0.000 -8.037 0.000) 8.037 1.488 ( 0.000 8.037 0.000) 8.037 1.814 ( 0.000 -8.160 0.000) 8.160 1.814 ( 0.000 8.160 0.000) 8.160 1.832 ( 0.000 -1.641 0.000) 1.641 1.832 ( 0.000 1.641 0.000) 1.641 2.072 ( 0.000 -8.808 0.000) 8.808 2.072 ( 0.000 8.808 0.000) 8.808 2.158 ( 0.000 -9.036 0.000) 9.036 2.158 ( 0.000 9.036 0.000) 9.036 2.186 ( 0.000 -5.933 0.000) 5.933 2.186 ( 0.000 5.933 0.000) 5.933 2.258 ( 0.000 -6.261 0.000) 6.261 2.258 ( 0.000 6.261 0.000) 6.261 2.513 ( 0.000 -3.051 0.000) 3.051 2.513 ( 0.000 3.051 0.000) 3.051 2.787 ( 0.000 -14.805 0.000) 14.805 2.787 ( 0.000 14.805 0.000) 14.805 2.812 ( 0.000 -0.384 0.000) 0.384 2.812 ( 0.000 0.384 0.000) 0.384 2.822 ( 0.000 -0.709 0.000) 0.709 2.822 ( 0.000 0.709 0.000) 0.709 2.917 ( 0.000 -8.630 0.000) 8.630 2.917 ( 0.000 8.630 0.000) 8.630 2.950 ( 0.000 -3.947 0.000) 3.947 2.950 ( 0.000 3.947 0.000) 3.947 3.747 ( 0.000 -3.347 0.000) 3.347 3.747 ( 0.000 3.347 0.000) 3.347 3.753 ( 0.000 -4.307 0.000) 4.307 3.753 ( 0.000 4.307 0.000) 4.307 3.964 ( 0.000 -11.590 0.000) 11.590 3.964 ( 0.000 11.590 0.000) 11.590 3.995 ( 0.000 -3.058 0.000) 3.058 3.995 ( 0.000 3.058 0.000) 3.058 4.283 ( 0.000 -1.101 0.000) 1.101 4.283 ( 0.000 1.101 0.000) 1.101 4.291 ( 0.000 -0.840 0.000) 0.840 4.291 ( 0.000 0.840 0.000) 0.840 4.749 ( 0.000 -0.838 0.000) 0.838 4.749 ( 0.000 0.838 0.000) 0.838 4.784 ( 0.000 -2.315 0.000) 2.315 4.784 ( 0.000 2.315 0.000) 2.315 5.011 ( 0.000 -5.834 0.000) 5.834 5.011 ( 0.000 5.834 0.000) 5.834 5.163 ( 0.000 -5.012 0.000) 5.012 5.163 ( 0.000 5.012 0.000) 5.012 5.770 ( 0.000 -2.787 0.000) 2.787 5.770 ( 0.000 2.787 0.000) 2.787 5.797 ( 0.000 -4.008 0.000) 4.008 5.797 ( 0.000 4.008 0.000) 4.008 6.310 ( 0.000 -17.660 0.000) 17.660 6.310 ( 0.000 17.660 0.000) 17.660 6.322 ( 0.000 -9.691 0.000) 9.691 6.322 ( 0.000 9.691 0.000) 9.691 6.863 ( 0.000 -1.878 0.000) 1.878 6.863 ( 0.000 1.878 0.000) 1.878 6.892 ( 0.000 -2.790 0.000) 2.790 6.892 ( 0.000 2.790 0.000) 2.790 7.701 ( 0.000 -1.472 0.000) 1.472 7.701 ( 0.000 1.472 0.000) 1.472 7.783 ( 0.000 -2.606 0.000) 2.606 7.783 ( 0.000 2.606 0.000) 2.606 7.876 ( 0.000 -1.199 0.000) 1.199 7.876 ( 0.000 1.199 0.000) 1.199 7.883 ( 0.000 -1.309 0.000) 1.309 7.883 ( 0.000 1.309 0.000) 1.309 8.791 ( 0.000 -1.667 0.000) 1.667 8.791 ( 0.000 1.667 0.000) 1.667 8.803 ( 0.000 -0.664 0.000) 0.664 8.803 ( 0.000 0.664 0.000) 0.664 9.324 ( 0.000 -2.016 0.000) 2.016 9.324 ( 0.000 2.016 0.000) 2.016 9.577 ( 0.000 -5.040 0.000) 5.040 9.577 ( 0.000 5.040 0.000) 5.040 10.153 ( 0.000 -3.006 0.000) 3.006 10.153 ( 0.000 3.006 0.000) 3.006 10.285 ( 0.000 -1.349 0.000) 1.349 10.285 ( 0.000 1.349 0.000) 1.349 10.341 ( 0.000 -6.971 0.000) 6.971 10.341 ( 0.000 6.971 0.000) 6.971 10.455 ( 0.000 -5.230 0.000) 5.230 10.455 ( 0.000 5.230 0.000) 5.230 17.254 ( 0.000 -2.125 0.000) 2.125 17.254 ( 0.000 2.125 0.000) 2.125 17.254 ( 0.000 -1.998 0.000) 1.998 17.254 ( 0.000 1.998 0.000) 1.998 18.184 ( 0.000 -1.774 0.000) 1.774 18.184 ( 0.000 1.774 0.000) 1.774 18.186 ( 0.000 -1.848 0.000) 1.848 18.186 ( 0.000 1.848 0.000) 1.848 19.262 ( 0.000 -15.021 0.000) 15.021 19.262 ( 0.000 15.021 0.000) 15.021 19.824 ( 0.000 -24.556 0.000) 24.556 19.824 ( 0.000 24.556 0.000) 24.556 20.241 ( 0.000 -4.923 0.000) 4.923 20.241 ( 0.000 4.923 0.000) 4.923 20.248 ( 0.000 -5.686 0.000) 5.686 20.248 ( 0.000 5.686 0.000) 5.686 20.267 ( 0.000 -1.180 0.000) 1.180 20.267 ( 0.000 1.180 0.000) 1.180 20.534 ( 0.000 -18.323 0.000) 18.323 20.534 ( 0.000 18.323 0.000) 18.323 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.318 -4.561 0.000) 4.748 1.362 ( 1.318 4.561 0.000) 4.748 1.393 ( -0.964 -7.711 0.000) 7.771 1.393 ( -0.964 7.711 0.000) 7.771 1.505 ( 3.138 -8.954 0.000) 9.488 1.505 ( 3.138 8.954 0.000) 9.488 1.524 ( 2.001 -1.016 0.000) 2.244 1.524 ( 2.001 1.016 0.000) 2.244 1.769 ( -2.633 -6.789 0.000) 7.282 1.769 ( -2.633 6.789 0.000) 7.282 1.775 ( -3.327 -3.292 0.000) 4.680 1.775 ( -3.327 3.292 0.000) 4.680 2.099 ( 1.965 -8.312 0.000) 8.541 2.099 ( 1.965 8.312 0.000) 8.541 2.147 ( -1.780 -5.652 0.000) 5.926 2.147 ( -1.780 5.652 0.000) 5.926 2.198 ( 1.737 -5.950 0.000) 6.199 2.198 ( 1.737 5.950 0.000) 6.199 2.239 ( -1.491 -6.642 0.000) 6.808 2.239 ( -1.491 6.642 0.000) 6.808 2.577 ( 5.100 -5.372 0.000) 7.407 2.577 ( 5.100 5.372 0.000) 7.407 2.714 ( -5.669 -10.878 0.000) 12.266 2.714 ( -5.669 10.878 0.000) 12.266 2.824 ( 0.788 -1.120 0.000) 1.369 2.824 ( 0.788 1.120 0.000) 1.369 2.832 ( 0.303 -0.860 0.000) 0.912 2.832 ( 0.303 0.860 0.000) 0.912 2.922 ( 0.610 -10.201 0.000) 10.220 2.922 ( 0.610 10.201 0.000) 10.220 2.941 ( -0.776 -8.964 0.000) 8.997 2.941 ( -0.776 8.964 0.000) 8.997 3.742 ( -0.237 -4.520 0.000) 4.526 3.742 ( -0.237 4.520 0.000) 4.526 3.745 ( -0.457 -4.736 0.000) 4.758 3.745 ( -0.457 4.736 0.000) 4.758 3.986 ( 1.382 -10.776 0.000) 10.864 3.986 ( 1.382 10.776 0.000) 10.865 4.002 ( 0.150 -7.193 0.000) 7.194 4.002 ( 0.150 7.193 0.000) 7.194 4.287 ( 0.268 -0.600 0.000) 0.657 4.287 ( 0.268 0.600 0.000) 0.657 4.291 ( -0.055 -0.426 0.000) 0.429 4.291 ( -0.055 0.426 0.000) 0.429 4.760 ( 0.779 -0.501 0.000) 0.926 4.760 ( 0.779 0.501 0.000) 0.926 4.777 ( -0.575 -1.639 0.000) 1.737 4.777 ( -0.575 1.639 0.000) 1.737 5.041 ( 2.635 -5.202 0.000) 5.831 5.041 ( 2.635 5.202 0.000) 5.831 5.119 ( -3.349 -4.925 0.000) 5.955 5.119 ( -3.349 4.925 0.000) 5.955 5.776 ( 0.524 -3.486 0.000) 3.525 5.776 ( 0.524 3.486 0.000) 3.525 5.790 ( -0.558 -3.986 0.000) 4.024 5.790 ( -0.558 3.986 0.000) 4.024 6.315 ( 0.351 -16.261 0.000) 16.264 6.315 ( 0.351 16.261 0.000) 16.264 6.321 ( -0.112 -12.513 0.000) 12.514 6.321 ( -0.112 12.513 0.000) 12.514 6.871 ( 0.605 -2.114 0.000) 2.198 6.871 ( 0.605 2.114 0.000) 2.198 6.885 ( -0.522 -2.558 0.000) 2.611 6.885 ( -0.522 2.558 0.000) 2.611 7.722 ( 1.602 -1.900 0.000) 2.486 7.722 ( 1.602 1.900 0.000) 2.486 7.763 ( -1.606 -2.399 0.000) 2.886 7.763 ( -1.606 2.399 0.000) 2.886 7.878 ( 0.175 -1.123 0.000) 1.136 7.878 ( 0.175 1.123 0.000) 1.136 7.882 ( -0.122 -1.199 0.000) 1.205 7.882 ( -0.122 1.199 0.000) 1.205 8.794 ( 0.221 -1.847 0.000) 1.860 8.794 ( 0.221 1.847 0.000) 1.860 8.800 ( -0.263 -1.366 0.000) 1.391 8.800 ( -0.263 1.366 0.000) 1.391 9.373 ( 4.093 -4.423 0.000) 6.026 9.373 ( 4.093 4.423 0.000) 6.026 9.495 ( -5.682 -5.335 0.000) 7.794 9.495 ( -5.682 5.335 0.000) 7.794 10.223 ( 4.187 -4.326 0.000) 6.020 10.223 ( 4.187 4.326 0.000) 6.020 10.279 ( -0.774 -1.535 0.000) 1.719 10.279 ( -0.774 1.535 0.000) 1.719 10.353 ( 1.400 -7.958 0.000) 8.080 10.353 ( 1.400 7.958 0.000) 8.080 10.415 ( -3.085 -5.866 0.000) 6.627 10.415 ( -3.085 5.866 0.000) 6.627 17.254 ( 0.008 -2.078 0.000) 2.078 17.254 ( 0.008 2.078 0.000) 2.078 17.254 ( -0.019 -2.014 0.000) 2.014 17.254 ( -0.019 2.014 0.000) 2.014 18.184 ( 0.017 -1.796 0.000) 1.796 18.184 ( 0.017 1.796 0.000) 1.796 18.185 ( -0.087 -1.831 0.000) 1.833 18.185 ( -0.087 1.831 0.000) 1.833 19.380 ( 9.578 -14.843 0.000) 17.666 19.380 ( 9.578 14.843 0.000) 17.666 19.649 ( -12.003 -17.825 0.000) 21.490 19.649 ( -12.003 17.825 0.000) 21.490 20.244 ( 0.072 -5.792 0.000) 5.793 20.244 ( 0.072 5.792 0.000) 5.793 20.246 ( -0.085 -5.682 0.000) 5.682 20.246 ( -0.085 5.682 0.000) 5.682 20.364 ( 6.100 -12.879 0.000) 14.251 20.364 ( 6.100 12.879 0.000) 14.251 20.486 ( -3.955 -17.349 0.000) 17.795 20.486 ( -3.955 17.349 0.000) 17.795 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 14.792) 14.792 0.466 ( 0.000 0.000 21.988) 21.988 0.718 ( 0.000 0.000 32.774) 32.774 1.019 ( 0.000 0.000 21.452) 21.452 1.080 ( 0.000 0.000 6.088) 6.088 1.319 ( 0.000 0.000 -5.750) 5.750 1.371 ( 0.000 0.000 3.434) 3.434 1.557 ( 0.000 0.000 -3.368) 3.368 1.655 ( 0.000 0.000 7.134) 7.134 1.711 ( 0.000 0.000 10.783) 10.783 1.875 ( 0.000 0.000 9.871) 9.871 1.883 ( 0.000 0.000 6.897) 6.897 1.892 ( 0.000 0.000 3.500) 3.500 2.004 ( 0.000 0.000 8.191) 8.191 2.011 ( 0.000 0.000 -9.472) 9.472 2.161 ( 0.000 0.000 0.358) 0.358 2.277 ( 0.000 0.000 -14.133) 14.133 2.387 ( 0.000 0.000 6.640) 6.640 2.415 ( 0.000 0.000 -2.307) 2.307 2.585 ( 0.000 0.000 0.522) 0.522 2.695 ( 0.000 0.000 -3.680) 3.680 2.709 ( 0.000 0.000 -7.285) 7.285 2.811 ( 0.000 0.000 -2.200) 2.200 2.813 ( 0.000 0.000 -1.742) 1.742 2.907 ( 0.000 0.000 0.816) 0.816 2.940 ( 0.000 0.000 0.527) 0.527 2.944 ( 0.000 0.000 1.875) 1.875 2.988 ( 0.000 0.000 1.326) 1.326 3.104 ( 0.000 0.000 -11.454) 11.454 3.121 ( 0.000 0.000 7.650) 7.650 3.164 ( 0.000 0.000 5.926) 5.926 3.303 ( 0.000 0.000 0.810) 0.810 3.319 ( 0.000 0.000 -6.157) 6.157 3.358 ( 0.000 0.000 -0.840) 0.840 3.363 ( 0.000 0.000 3.430) 3.430 3.537 ( 0.000 0.000 2.099) 2.099 3.580 ( 0.000 0.000 3.573) 3.573 3.671 ( 0.000 0.000 0.478) 0.478 3.905 ( 0.000 0.000 2.149) 2.149 4.172 ( 0.000 0.000 -9.367) 9.367 4.244 ( 0.000 0.000 -8.638) 8.638 4.312 ( 0.000 0.000 -0.938) 0.938 4.355 ( 0.000 0.000 -0.807) 0.807 4.462 ( 0.000 0.000 -0.548) 0.548 4.524 ( 0.000 0.000 -0.398) 0.398 4.573 ( 0.000 0.000 0.479) 0.479 4.722 ( 0.000 0.000 -1.833) 1.833 4.833 ( 0.000 0.000 -1.631) 1.631 5.115 ( 0.000 0.000 -2.645) 2.645 5.169 ( 0.000 0.000 -5.534) 5.534 5.255 ( 0.000 0.000 -9.690) 9.690 5.276 ( 0.000 0.000 -0.736) 0.736 5.341 ( 0.000 0.000 1.541) 1.541 5.359 ( 0.000 0.000 -1.300) 1.300 5.364 ( 0.000 0.000 -4.795) 4.795 5.593 ( 0.000 0.000 -3.795) 3.795 5.595 ( 0.000 0.000 0.079) 0.079 5.665 ( 0.000 0.000 -1.931) 1.931 5.812 ( 0.000 0.000 2.886) 2.886 6.023 ( 0.000 0.000 -2.056) 2.056 7.042 ( 0.000 0.000 2.532) 2.532 7.054 ( 0.000 0.000 2.772) 2.772 7.454 ( 0.000 0.000 -4.782) 4.782 7.471 ( 0.000 0.000 -3.972) 3.972 7.494 ( 0.000 0.000 7.764) 7.764 7.548 ( 0.000 0.000 4.371) 4.371 7.554 ( 0.000 0.000 3.326) 3.326 7.731 ( 0.000 0.000 -0.925) 0.925 7.824 ( 0.000 0.000 7.815) 7.815 7.914 ( 0.000 0.000 0.194) 0.194 8.003 ( 0.000 0.000 3.425) 3.425 8.006 ( 0.000 0.000 -1.303) 1.303 8.082 ( 0.000 0.000 1.790) 1.790 8.170 ( 0.000 0.000 -1.193) 1.193 8.440 ( 0.000 0.000 7.328) 7.328 8.572 ( 0.000 0.000 8.407) 8.407 9.332 ( 0.000 0.000 -1.628) 1.628 9.462 ( 0.000 0.000 4.191) 4.191 9.538 ( 0.000 0.000 -3.114) 3.114 9.737 ( 0.000 0.000 1.306) 1.306 10.065 ( 0.000 0.000 1.329) 1.329 10.163 ( 0.000 0.000 -0.054) 0.054 10.468 ( 0.000 0.000 0.405) 0.405 10.717 ( 0.000 0.000 -4.036) 4.036 10.750 ( 0.000 0.000 -6.784) 6.784 10.937 ( 0.000 0.000 2.298) 2.298 11.028 ( 0.000 0.000 1.860) 1.860 11.503 ( 0.000 0.000 -17.689) 17.689 17.258 ( 0.000 0.000 13.962) 13.962 17.264 ( 0.000 0.000 6.399) 6.399 17.598 ( 0.000 0.000 23.116) 23.116 17.664 ( 0.000 0.000 3.235) 3.235 17.805 ( 0.000 0.000 3.144) 3.144 18.167 ( 0.000 0.000 -5.510) 5.510 18.196 ( 0.000 0.000 1.126) 1.126 18.299 ( 0.000 0.000 -5.218) 5.218 18.306 ( 0.000 0.000 1.190) 1.190 18.338 ( 0.000 0.000 1.145) 1.145 18.435 ( 0.000 0.000 1.140) 1.140 18.802 ( 0.000 0.000 3.150) 3.150 19.976 ( 0.000 0.000 1.131) 1.131 20.118 ( 0.000 0.000 -4.326) 4.326 20.380 ( 0.000 0.000 -5.711) 5.711 20.553 ( 0.000 0.000 4.293) 4.293 20.591 ( 0.000 0.000 5.860) 5.860 20.883 ( 0.000 0.000 1.298) 1.298 20.891 ( 0.000 0.000 2.035) 2.035 21.166 ( 0.000 0.000 -12.309) 12.309 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 11.655 0.000 15.619) 19.488 0.655 ( 14.739 0.000 13.659) 20.095 0.838 ( 7.793 0.000 19.679) 21.166 0.915 ( -11.821 0.000 9.040) 14.881 0.917 ( -1.486 0.000 20.584) 20.638 1.237 ( -11.028 0.000 -1.368) 11.113 1.405 ( 3.485 0.000 1.356) 3.739 1.496 ( -4.365 0.000 -1.693) 4.682 1.726 ( 1.092 0.000 10.288) 10.346 1.737 ( 5.239 0.000 5.250) 7.417 1.775 ( -3.730 0.000 9.512) 10.217 1.845 ( -3.679 0.000 3.421) 5.024 1.942 ( 1.873 0.000 8.316) 8.525 1.978 ( -1.406 0.000 8.360) 8.478 2.038 ( 2.431 0.000 -7.845) 8.213 2.118 ( -3.942 0.000 -5.578) 6.831 2.355 ( 7.321 0.000 -4.178) 8.429 2.448 ( 1.594 0.000 1.287) 2.048 2.518 ( 7.971 0.000 -3.336) 8.641 2.618 ( 2.663 0.000 0.377) 2.689 2.661 ( -1.880 0.000 -4.502) 4.878 2.677 ( -2.777 0.000 -7.357) 7.863 2.726 ( -8.062 0.000 -0.223) 8.065 2.733 ( -6.405 0.000 -0.480) 6.423 2.838 ( 1.829 0.000 -0.766) 1.983 2.910 ( -4.800 0.000 0.269) 4.807 2.912 ( -0.190 0.000 3.260) 3.265 2.926 ( -1.004 0.000 3.325) 3.473 3.107 ( 0.052 0.000 8.938) 8.938 3.127 ( -1.324 0.000 8.165) 8.272 3.129 ( 2.894 0.000 -8.390) 8.875 3.220 ( -4.590 0.000 -6.470) 7.933 3.377 ( 4.458 0.000 1.551) 4.720 3.418 ( 1.474 0.000 -1.528) 2.123 3.489 ( 7.092 0.000 1.358) 7.221 3.525 ( -0.689 0.000 2.871) 2.953 3.544 ( -2.322 0.000 4.282) 4.871 3.623 ( -4.090 0.000 0.599) 4.134 4.184 ( 2.115 0.000 -11.340) 11.535 4.203 ( 0.908 0.000 -12.430) 12.463 4.313 ( 8.319 0.000 -12.327) 14.872 4.352 ( 2.372 0.000 -5.013) 5.546 4.391 ( 2.641 0.000 -1.523) 3.048 4.442 ( -1.592 0.000 -1.331) 2.075 4.560 ( 2.440 0.000 -0.381) 2.469 4.588 ( 0.482 0.000 0.286) 0.560 4.732 ( 1.128 0.000 -1.806) 2.129 4.788 ( -3.187 0.000 -1.463) 3.506 5.107 ( 0.202 0.000 -3.744) 3.750 5.137 ( -1.871 0.000 -7.148) 7.389 5.261 ( -0.463 0.000 -0.171) 0.493 5.287 ( 2.111 0.000 -7.064) 7.373 5.288 ( -2.686 0.000 0.908) 2.835 5.338 ( -2.001 0.000 -5.186) 5.559 5.386 ( 1.699 0.000 -1.707) 2.408 5.454 ( -4.590 0.000 -1.822) 4.938 5.701 ( 2.129 0.000 -0.867) 2.299 5.710 ( 1.998 0.000 -1.001) 2.235 5.868 ( 4.613 0.000 0.760) 4.675 5.977 ( -3.836 0.000 -1.438) 4.097 7.045 ( 0.258 0.000 2.577) 2.590 7.051 ( -0.218 0.000 2.697) 2.706 7.458 ( 0.322 0.000 -4.607) 4.618 7.466 ( -0.364 0.000 -4.203) 4.219 7.514 ( 1.539 0.000 6.805) 6.977 7.540 ( -0.616 0.000 4.229) 4.273 7.572 ( 1.947 0.000 5.162) 5.517 7.673 ( -5.525 0.000 2.546) 6.084 7.836 ( 1.752 0.000 10.543) 10.687 7.927 ( 1.127 0.000 0.377) 1.188 7.962 ( -1.760 0.000 0.789) 1.929 7.969 ( -13.472 0.000 23.183) 26.813 8.044 ( 1.512 0.000 1.319) 2.006 8.072 ( -0.856 0.000 1.663) 1.870 8.258 ( 5.073 0.000 3.446) 6.133 8.413 ( -7.002 0.000 6.061) 9.261 9.380 ( 4.130 0.000 -2.584) 4.872 9.485 ( -4.088 0.000 -3.089) 5.124 9.538 ( 5.607 0.000 4.116) 6.956 9.678 ( -5.655 0.000 2.726) 6.278 10.181 ( 8.631 0.000 1.324) 8.732 10.379 ( -7.172 0.000 0.997) 7.241 10.718 ( 0.215 0.000 -4.704) 4.709 10.728 ( -0.153 0.000 -6.053) 6.055 10.958 ( 3.856 0.000 -1.145) 4.022 11.004 ( 2.045 0.000 -3.501) 4.055 11.048 ( 26.433 0.000 -29.948) 39.945 11.438 ( -7.004 0.000 -23.927) 24.931 17.277 ( 3.076 0.000 12.427) 12.802 17.316 ( 1.508 0.000 10.857) 10.962 17.600 ( 2.191 0.000 25.983) 26.075 17.694 ( 2.413 0.000 3.201) 4.009 17.763 ( -3.060 0.000 3.147) 4.389 17.934 ( -32.478 0.000 40.001) 51.526 18.184 ( 1.447 0.000 -4.982) 5.188 18.222 ( -0.374 0.000 -2.020) 2.055 18.253 ( 0.730 0.000 -0.687) 1.002 18.308 ( -2.203 0.000 1.130) 2.476 18.370 ( 2.530 0.000 -0.282) 2.546 18.418 ( -1.481 0.000 0.745) 1.658 19.968 ( 1.475 0.000 0.674) 1.622 20.019 ( -2.526 0.000 2.948) 3.883 20.552 ( 0.504 0.000 3.649) 3.684 20.562 ( -0.298 0.000 3.853) 3.864 20.874 ( 2.336 0.000 -2.352) 3.315 20.889 ( -0.160 0.000 1.772) 1.779 20.972 ( 12.887 0.000 -18.713) 22.721 21.136 ( -3.012 0.000 -14.560) 14.868 ======================= Grid point 30 (13/40) ======================= q-point: ( 0.00 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 14.160 9.255) 16.916 0.609 ( 0.000 13.002 14.230) 19.276 1.039 ( 0.000 6.077 12.762) 14.135 1.100 ( 0.000 26.290 14.955) 30.246 1.262 ( 0.000 -2.586 2.932) 3.910 1.353 ( 0.000 19.858 7.895) 21.370 1.376 ( 0.000 3.089 2.144) 3.760 1.561 ( 0.000 0.723 -3.017) 3.102 1.620 ( 0.000 -0.341 2.040) 2.068 1.712 ( 0.000 0.675 8.592) 8.618 1.833 ( 0.000 -4.607 5.324) 7.040 1.954 ( 0.000 -0.032 8.609) 8.609 1.985 ( 0.000 7.760 2.492) 8.150 2.032 ( 0.000 1.148 -9.167) 9.238 2.122 ( 0.000 13.817 8.144) 16.039 2.128 ( 0.000 -3.403 2.705) 4.347 2.233 ( 0.000 -2.608 -10.836) 11.145 2.322 ( 0.000 -5.291 -1.848) 5.604 2.409 ( 0.000 -1.597 4.655) 4.922 2.528 ( 0.000 -5.482 -0.076) 5.483 2.665 ( 0.000 -4.759 -1.349) 4.947 2.687 ( 0.000 -5.312 5.027) 7.313 2.695 ( 0.000 -7.026 0.707) 7.061 2.731 ( 0.000 -4.519 -1.319) 4.708 2.881 ( 0.000 -6.583 -1.555) 6.765 2.884 ( 0.000 -4.179 -2.216) 4.730 2.906 ( 0.000 -3.611 -2.536) 4.413 2.927 ( 0.000 -3.635 -3.532) 5.069 3.024 ( 0.000 -4.128 3.376) 5.333 3.141 ( 0.000 -2.546 4.219) 4.928 3.187 ( 0.000 8.215 -7.451) 11.091 3.334 ( 0.000 -1.088 1.745) 2.056 3.347 ( 0.000 3.711 2.589) 4.525 3.389 ( 0.000 3.552 1.023) 3.696 3.474 ( 0.000 11.079 -3.688) 11.677 3.596 ( 0.000 -1.247 1.756) 2.154 3.662 ( 0.000 8.813 3.559) 9.505 3.665 ( 0.000 1.630 2.906) 3.332 3.918 ( 0.000 1.474 1.751) 2.289 4.156 ( 0.000 -0.940 -8.237) 8.290 4.231 ( 0.000 -1.221 -8.733) 8.818 4.288 ( 0.000 -2.009 -1.163) 2.322 4.326 ( 0.000 -2.083 -1.576) 2.612 4.429 ( 0.000 -3.044 -1.245) 3.289 4.589 ( 0.000 6.269 -0.638) 6.302 4.617 ( 0.000 3.919 0.131) 3.921 4.728 ( 0.000 0.121 -1.890) 1.894 4.835 ( 0.000 0.064 -1.348) 1.349 5.054 ( 0.000 -5.027 -2.054) 5.431 5.106 ( 0.000 -4.601 -4.814) 6.659 5.220 ( 0.000 -2.851 -8.821) 9.271 5.310 ( 0.000 -4.615 -4.713) 6.597 5.355 ( 0.000 7.079 -0.440) 7.093 5.423 ( 0.000 6.871 1.894) 7.127 5.463 ( 0.000 8.863 -1.878) 9.060 5.679 ( 0.000 7.382 -3.226) 8.056 5.702 ( 0.000 3.628 -1.454) 3.909 5.838 ( 0.000 2.526 2.617) 3.637 6.012 ( 0.000 24.212 -21.872) 32.628 6.166 ( 0.000 12.465 -4.868) 13.382 7.021 ( 0.000 -1.745 4.692) 5.006 7.024 ( 0.000 -2.424 4.664) 5.256 7.316 ( 0.000 -7.460 4.972) 8.966 7.441 ( 0.000 -3.208 -0.317) 3.224 7.582 ( 0.000 2.450 1.064) 2.671 7.590 ( 0.000 4.162 1.923) 4.584 7.642 ( 0.000 7.941 0.223) 7.944 7.693 ( 0.000 -2.156 -0.816) 2.306 7.817 ( 0.000 0.133 8.093) 8.094 7.882 ( 0.000 -2.922 1.385) 3.234 7.982 ( 0.000 -1.510 3.805) 4.094 8.075 ( 0.000 0.405 10.923) 10.931 8.141 ( 0.000 5.900 2.087) 6.259 8.245 ( 0.000 6.815 -3.095) 7.484 8.402 ( 0.000 -4.079 7.043) 8.139 8.497 ( 0.000 5.606 5.640) 7.952 9.311 ( 0.000 -1.288 -2.516) 2.826 9.455 ( 0.000 -0.489 4.197) 4.225 9.509 ( 0.000 -2.832 -3.314) 4.359 9.722 ( 0.000 -1.482 1.333) 1.994 10.072 ( 0.000 0.694 1.116) 1.314 10.149 ( 0.000 -1.148 -0.011) 1.148 10.437 ( 0.000 -2.926 0.344) 2.946 10.661 ( 0.000 -5.579 -4.184) 6.974 10.688 ( 0.000 -6.233 -6.096) 8.719 10.868 ( 0.000 -6.728 1.869) 6.983 10.952 ( 0.000 -7.195 1.060) 7.272 11.317 ( 0.000 -17.085 -14.152) 22.185 17.209 ( 0.000 -3.558 11.172) 11.724 17.263 ( 0.000 0.010 5.291) 5.291 17.407 ( 0.000 -8.579 16.276) 18.398 17.537 ( 0.000 -4.537 16.490) 17.103 18.002 ( 0.000 17.355 4.137) 17.841 18.197 ( 0.000 2.696 -0.702) 2.785 18.295 ( 0.000 0.523 -3.392) 3.432 18.296 ( 0.000 -1.081 2.273) 2.517 18.395 ( 0.000 13.721 0.349) 13.726 18.435 ( 0.000 3.891 1.937) 4.347 18.464 ( 0.000 12.708 0.538) 12.719 19.397 ( 0.000 29.270 -25.211) 38.630 19.994 ( 0.000 1.608 0.369) 1.650 20.124 ( 0.000 0.436 -4.603) 4.623 20.380 ( 0.000 -0.147 -5.300) 5.302 20.535 ( 0.000 -1.902 3.995) 4.425 20.566 ( 0.000 -2.362 5.633) 6.108 20.791 ( 0.000 -8.574 2.404) 8.904 20.796 ( 0.000 -8.880 2.902) 9.343 21.139 ( 0.000 -3.034 -12.058) 12.434 ======================= Grid point 31 (14/40) ======================= q-point: ( 0.33 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 11.643 6.797 9.740) 16.632 0.749 ( 10.399 9.345 11.858) 18.333 0.904 ( -9.245 5.938 11.063) 15.592 1.044 ( -13.297 3.677 7.997) 15.946 1.213 ( 7.595 23.470 9.975) 26.609 1.340 ( -1.962 11.253 0.367) 11.429 1.446 ( 2.722 5.857 4.865) 8.086 1.524 ( -3.342 4.570 0.919) 5.736 1.679 ( 3.013 -0.376 3.301) 4.485 1.715 ( -0.142 0.358 6.085) 6.097 1.864 ( 2.620 -1.748 6.410) 7.142 1.932 ( -2.192 -0.047 6.581) 6.937 1.966 ( -0.163 6.287 2.215) 6.668 2.023 ( -4.793 9.043 2.138) 10.455 2.064 ( 1.917 3.844 -0.907) 4.390 2.133 ( -2.716 1.548 -0.806) 3.228 2.279 ( 5.871 -5.685 -4.130) 9.156 2.361 ( 0.913 -6.834 -1.640) 7.087 2.486 ( 5.805 -4.124 2.352) 7.499 2.560 ( 2.459 -5.131 0.580) 5.719 2.627 ( -4.541 -7.060 2.706) 8.820 2.648 ( -3.378 -3.648 2.474) 5.554 2.690 ( -0.023 -1.457 -3.983) 4.241 2.720 ( -1.570 -2.684 -1.776) 3.581 2.775 ( -2.137 -3.996 -2.134) 5.009 2.822 ( -4.471 -4.476 -1.533) 6.510 2.904 ( -0.073 -3.594 -1.958) 4.093 2.912 ( -0.535 -2.636 -2.393) 3.600 3.022 ( 0.295 -4.518 5.310) 6.978 3.059 ( -3.168 -3.350 6.851) 8.258 3.217 ( 2.764 7.645 -5.624) 9.885 3.308 ( -4.592 6.798 -3.051) 8.753 3.414 ( 4.215 3.068 1.253) 5.362 3.432 ( 4.491 -3.194 1.643) 5.751 3.506 ( 0.674 6.261 0.374) 6.308 3.561 ( -2.817 -1.084 2.464) 3.896 3.644 ( -0.379 6.010 3.809) 7.126 3.656 ( -0.848 7.271 3.360) 8.054 4.132 ( 7.570 -4.797 -9.073) 12.753 4.178 ( 0.989 -1.485 -9.759) 9.920 4.243 ( 2.176 -2.408 -6.008) 6.829 4.294 ( -0.326 -3.818 -3.090) 4.922 4.360 ( 2.477 -2.532 -1.803) 3.974 4.412 ( -1.602 -2.853 -1.710) 3.692 4.614 ( 1.573 4.841 -0.599) 5.125 4.630 ( 0.498 3.928 0.095) 3.961 4.740 ( 1.423 0.317 -1.809) 2.323 4.798 ( -2.807 0.482 -1.394) 3.171 5.059 ( 0.682 -4.234 -3.461) 5.512 5.088 ( -1.415 -4.053 -5.268) 6.796 5.226 ( 0.841 -3.293 -5.807) 6.729 5.270 ( -2.637 -3.642 -3.964) 5.994 5.357 ( 0.525 6.738 -1.047) 6.839 5.388 ( -1.910 6.796 0.004) 7.060 5.501 ( 2.930 9.339 -2.898) 10.208 5.602 ( -5.456 9.673 -4.523) 11.992 5.742 ( 2.437 3.444 -0.135) 4.222 5.788 ( -1.845 4.122 0.934) 4.611 6.081 ( 3.474 18.432 -11.226) 21.860 6.143 ( -1.916 14.220 -5.835) 15.490 7.022 ( 0.062 -1.974 4.681) 5.081 7.024 ( -0.050 -2.253 4.679) 5.193 7.340 ( 2.060 -6.823 4.841) 8.616 7.403 ( -2.850 -4.914 2.483) 6.199 7.590 ( 0.804 3.010 1.495) 3.455 7.603 ( 0.393 4.420 1.999) 4.867 7.637 ( 0.005 5.261 -0.155) 5.263 7.668 ( -1.994 0.766 0.232) 2.148 7.825 ( 1.946 -0.034 9.187) 9.391 7.909 ( -0.086 -2.212 5.122) 5.580 7.961 ( -5.205 -0.906 10.920) 12.131 7.967 ( -2.920 -0.830 9.697) 10.161 8.133 ( 1.323 9.185 -1.774) 9.448 8.192 ( -4.526 10.668 0.235) 11.591 8.314 ( 5.109 5.830 0.526) 7.770 8.453 ( -5.775 4.560 3.908) 8.331 9.363 ( 3.980 -1.627 -2.809) 5.136 9.461 ( -3.732 -2.492 -3.018) 5.408 9.525 ( 5.331 -1.033 3.894) 6.683 9.660 ( -5.401 -1.715 2.598) 6.234 10.178 ( 7.846 -0.270 1.114) 7.929 10.358 ( -6.466 -2.060 0.867) 6.841 10.654 ( 4.981 -8.847 -6.725) 12.178 10.661 ( 0.606 -5.899 -5.581) 8.143 10.744 ( 20.560 -17.969 -13.617) 30.513 10.889 ( 1.374 -8.133 0.536) 8.266 10.953 ( 1.860 -6.700 -1.401) 7.093 11.217 ( -9.640 -18.856 -16.716) 26.980 17.225 ( 1.372 -3.538 10.936) 11.576 17.257 ( -0.877 -3.228 8.572) 9.202 17.439 ( 2.581 -6.144 15.479) 16.853 17.505 ( -2.545 -4.593 15.826) 16.674 18.096 ( 9.328 22.671 4.945) 25.009 18.207 ( 0.963 2.231 -0.830) 2.568 18.240 ( -2.000 0.798 -1.495) 2.622 18.358 ( 2.478 -0.810 0.826) 2.735 18.402 ( -0.856 1.476 1.639) 2.366 18.405 ( -7.534 14.268 1.986) 16.257 18.446 ( 2.397 17.343 0.432) 17.513 18.687 ( -29.284 38.941 1.341) 48.742 19.982 ( 1.251 1.338 -0.040) 1.832 20.028 ( -2.312 0.823 2.033) 3.187 20.529 ( 0.504 -2.316 3.126) 3.923 20.539 ( -0.287 -2.397 3.542) 4.286 20.795 ( 0.202 -8.596 2.557) 8.970 20.797 ( 0.056 -8.714 2.725) 9.131 20.895 ( 15.437 -5.874 -17.046) 23.735 21.096 ( -4.124 -4.005 -13.684) 14.843 ======================= Grid point 33 (15/40) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 17.140 4.701) 17.773 0.913 ( 0.000 16.593 4.634) 17.228 1.170 ( 0.000 0.644 0.951) 1.148 1.223 ( 0.000 11.192 7.156) 13.284 1.409 ( 0.000 3.767 0.801) 3.852 1.542 ( 0.000 0.341 -3.113) 3.132 1.566 ( 0.000 3.924 -1.034) 4.057 1.680 ( 0.000 1.037 -0.447) 1.130 1.730 ( 0.000 -1.869 4.315) 4.702 1.765 ( 0.000 4.554 6.656) 8.065 1.785 ( 0.000 17.440 6.583) 18.641 1.939 ( 0.000 -0.229 3.481) 3.489 2.040 ( 0.000 -0.466 -3.191) 3.225 2.082 ( 0.000 3.465 -0.516) 3.504 2.157 ( 0.000 8.182 -0.458) 8.195 2.198 ( 0.000 -1.071 1.995) 2.265 2.242 ( 0.000 4.348 4.245) 6.077 2.249 ( 0.000 -7.497 7.155) 10.363 2.387 ( 0.000 -7.970 -1.070) 8.041 2.437 ( 0.000 -14.472 6.161) 15.729 2.482 ( 0.000 6.384 -0.964) 6.457 2.501 ( 0.000 -4.526 2.273) 5.065 2.626 ( 0.000 -3.023 3.466) 4.600 2.700 ( 0.000 -7.738 5.066) 9.249 2.754 ( 0.000 -0.394 -5.730) 5.744 2.791 ( 0.000 -3.743 -4.409) 5.784 2.843 ( 0.000 -1.326 -4.237) 4.440 2.846 ( 0.000 -3.570 -3.513) 5.008 3.010 ( 0.000 1.132 1.527) 1.900 3.059 ( 0.000 -5.319 5.239) 7.466 3.293 ( 0.000 -3.338 4.989) 6.002 3.375 ( 0.000 9.418 -2.307) 9.696 3.441 ( 0.000 -5.215 2.196) 5.659 3.462 ( 0.000 7.725 -0.130) 7.727 3.534 ( 0.000 3.777 2.845) 4.728 3.678 ( 0.000 8.741 -1.771) 8.919 3.764 ( 0.000 6.555 1.224) 6.669 3.808 ( 0.000 5.363 3.405) 6.353 3.963 ( 0.000 2.798 1.230) 3.056 4.152 ( 0.000 0.226 -6.668) 6.672 4.204 ( 0.000 -1.299 -9.141) 9.233 4.244 ( 0.000 -2.398 -2.283) 3.311 4.289 ( 0.000 -1.977 -3.305) 3.851 4.355 ( 0.000 -4.177 -3.161) 5.238 4.701 ( 0.000 3.497 -0.463) 3.528 4.727 ( 0.000 0.821 -1.073) 1.351 4.735 ( 0.000 6.924 -0.998) 6.996 4.830 ( 0.000 -0.496 -0.302) 0.581 4.944 ( 0.000 -5.741 -1.758) 6.004 5.025 ( 0.000 -2.859 -4.341) 5.198 5.157 ( 0.000 -3.525 -7.793) 8.554 5.204 ( 0.000 -5.474 -5.521) 7.774 5.526 ( 0.000 9.533 0.528) 9.548 5.578 ( 0.000 8.278 2.613) 8.681 5.658 ( 0.000 10.320 -1.619) 10.446 5.773 ( 0.000 3.631 -0.031) 3.631 5.851 ( 0.000 7.614 0.677) 7.644 5.911 ( 0.000 5.922 -0.413) 5.936 6.306 ( 0.000 6.878 -17.602) 18.899 6.404 ( 0.000 9.079 -8.261) 12.275 6.985 ( 0.000 -0.990 8.063) 8.123 6.991 ( 0.000 -0.881 8.508) 8.554 7.182 ( 0.000 -6.037 9.988) 11.671 7.344 ( 0.000 -6.511 10.490) 12.347 7.628 ( 0.000 1.853 -2.013) 2.736 7.678 ( 0.000 0.506 -1.729) 1.801 7.680 ( 0.000 4.499 -1.502) 4.744 7.778 ( 0.000 4.407 -1.227) 4.575 7.820 ( 0.000 -1.991 2.071) 2.873 7.841 ( 0.000 2.007 7.369) 7.637 7.949 ( 0.000 -1.905 4.961) 5.315 7.970 ( 0.000 -4.795 14.739) 15.499 8.344 ( 0.000 12.382 -4.575) 13.200 8.415 ( 0.000 9.939 -6.174) 11.701 8.517 ( 0.000 10.221 -2.415) 10.503 8.642 ( 0.000 8.386 2.679) 8.803 9.289 ( 0.000 -0.815 -3.470) 3.565 9.435 ( 0.000 -4.436 -3.702) 5.778 9.450 ( 0.000 0.167 3.903) 3.907 9.683 ( 0.000 -2.300 1.054) 2.530 10.089 ( 0.000 0.876 0.505) 1.011 10.131 ( 0.000 -0.323 -0.106) 0.340 10.366 ( 0.000 -3.935 -0.198) 3.940 10.510 ( 0.000 -9.305 -4.241) 10.226 10.511 ( 0.000 -11.254 -4.431) 12.095 10.695 ( 0.000 -10.145 1.085) 10.203 10.758 ( 0.000 -12.224 -1.536) 12.320 10.943 ( 0.000 -18.320 -6.879) 19.569 17.177 ( 0.000 0.383 6.306) 6.318 17.268 ( 0.000 0.513 3.376) 3.415 17.325 ( 0.000 -1.800 10.686) 10.837 17.444 ( 0.000 -4.763 8.925) 10.117 18.253 ( 0.000 2.854 6.665) 7.250 18.271 ( 0.000 -0.990 5.230) 5.323 18.295 ( 0.000 -0.383 1.576) 1.622 18.400 ( 0.000 -1.430 5.615) 5.794 18.417 ( 0.000 22.855 2.259) 22.967 18.811 ( 0.000 21.688 -1.391) 21.733 18.858 ( 0.000 24.788 -3.894) 25.092 19.766 ( 0.000 11.749 -17.914) 21.424 20.029 ( 0.000 1.696 -1.978) 2.606 20.130 ( 0.000 0.039 -5.586) 5.586 20.363 ( 0.000 -2.341 -6.515) 6.923 20.475 ( 0.000 -4.263 2.963) 5.191 20.509 ( 0.000 -3.173 5.580) 6.419 20.579 ( 0.000 -11.196 6.061) 12.731 20.583 ( 0.000 -12.161 4.390) 12.929 21.031 ( 0.000 -8.377 -10.880) 13.731 ======================= Grid point 34 (16/40) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 6.186 13.637 4.059) 15.515 0.995 ( 6.069 14.666 5.590) 16.828 1.046 ( -8.110 6.803 2.875) 10.969 1.157 ( -6.245 10.555 6.732) 13.990 1.432 ( 1.453 3.594 -2.985) 4.892 1.464 ( -1.974 2.276 -3.722) 4.788 1.642 ( 1.867 2.940 3.173) 4.711 1.690 ( -0.472 5.943 1.311) 6.105 1.758 ( 2.395 2.362 4.968) 6.000 1.786 ( 3.541 0.007 4.480) 5.710 1.824 ( 0.302 8.955 2.915) 9.422 1.878 ( -4.105 -3.079 2.062) 5.530 2.066 ( 1.811 0.042 -1.933) 2.649 2.090 ( -0.026 3.323 -2.394) 4.095 2.186 ( 2.129 4.828 3.286) 6.216 2.200 ( -0.395 3.965 6.419) 7.555 2.257 ( 2.846 2.251 2.547) 4.433 2.306 ( 0.817 -1.046 4.316) 4.515 2.372 ( -0.741 -2.321 -0.437) 2.475 2.406 ( -1.167 -9.554 4.036) 10.437 2.471 ( -0.608 -2.886 1.756) 3.432 2.489 ( -0.836 -8.990 1.944) 9.236 2.639 ( 0.972 -4.253 3.582) 5.645 2.684 ( -1.697 -5.868 4.478) 7.575 2.724 ( -1.485 0.090 -6.651) 6.816 2.749 ( -2.416 -1.879 -6.543) 7.224 2.821 ( 0.099 -2.180 -3.632) 4.237 2.842 ( -1.177 -2.134 -3.225) 4.042 2.990 ( -0.487 -0.243 4.087) 4.123 3.012 ( -2.281 -2.319 5.926) 6.760 3.346 ( 3.081 -4.971 4.308) 7.264 3.381 ( 0.928 4.307 2.030) 4.851 3.419 ( -0.776 0.185 -1.876) 2.039 3.471 ( -3.383 6.550 -0.714) 7.407 3.554 ( 4.277 5.259 2.337) 7.170 3.639 ( -2.725 7.008 -0.106) 7.519 3.780 ( 1.141 6.842 3.043) 7.575 3.803 ( -0.661 6.036 3.673) 7.096 4.082 ( 6.667 -0.440 -3.957) 7.765 4.162 ( -0.182 -0.271 -7.389) 7.397 4.211 ( 0.650 -1.311 -7.665) 7.804 4.238 ( -1.170 -2.268 -3.846) 4.616 4.305 ( 1.651 -2.802 -2.786) 4.283 4.342 ( -1.140 -3.843 -3.137) 5.090 4.701 ( 0.231 3.211 -0.690) 3.292 4.714 ( -0.705 2.517 -0.971) 2.789 4.760 ( 1.677 3.095 -0.656) 3.581 4.804 ( -1.845 0.231 -0.367) 1.895 4.968 ( 1.724 -4.352 -2.654) 5.381 5.008 ( -1.408 -3.255 -3.965) 5.320 5.155 ( 0.286 -3.746 -6.788) 7.759 5.180 ( -1.611 -4.819 -5.660) 7.606 5.525 ( 0.331 9.461 0.669) 9.491 5.550 ( -1.669 8.923 1.611) 9.220 5.697 ( 3.022 10.058 -2.538) 10.804 5.778 ( -2.187 6.237 -1.985) 6.901 5.836 ( -0.008 7.610 0.404) 7.621 5.864 ( -1.693 4.117 2.292) 5.007 6.355 ( 2.731 7.642 -13.899) 16.095 6.396 ( -0.832 8.821 -9.683) 13.125 6.986 ( 0.087 -0.987 8.129) 8.189 6.989 ( -0.138 -0.949 8.365) 8.420 7.216 ( 2.791 -5.717 10.579) 12.344 7.296 ( -3.507 -5.870 11.005) 12.956 7.637 ( 0.757 1.717 -2.039) 2.771 7.661 ( -1.167 1.112 -1.940) 2.523 7.703 ( 1.691 4.071 -1.096) 4.543 7.747 ( -1.971 3.449 -0.549) 4.010 7.837 ( 1.844 0.679 3.996) 4.453 7.871 ( 0.606 -0.685 5.808) 5.880 7.928 ( -1.291 -1.691 7.728) 8.015 7.941 ( -1.398 -1.389 9.220) 9.428 8.360 ( 1.542 12.764 -5.228) 13.879 8.413 ( -2.119 10.566 -5.387) 12.048 8.496 ( 2.192 12.039 -0.658) 12.255 8.592 ( -4.344 8.941 1.299) 10.025 9.325 ( 2.783 -1.888 -3.342) 4.741 9.394 ( -2.656 -3.845 -2.711) 5.403 9.504 ( 4.159 -1.134 2.968) 5.234 9.618 ( -4.887 -2.372 1.931) 5.766 10.172 ( 6.016 -0.256 0.547) 6.046 10.306 ( -4.166 -3.249 -0.012) 5.283 10.385 ( 14.334 -10.838 -3.560) 18.320 10.500 ( -0.573 -10.504 -4.394) 11.400 10.518 ( 1.264 -10.165 -4.555) 11.210 10.661 ( -4.219 -13.657 -1.871) 14.415 10.774 ( 1.713 -10.979 -1.496) 11.212 10.864 ( -5.719 -15.085 -5.227) 16.958 17.193 ( 1.317 0.312 6.261) 6.406 17.233 ( -1.997 0.297 5.618) 5.969 17.368 ( 2.551 -2.466 8.854) 9.538 17.422 ( -1.809 -4.021 8.802) 9.844 18.248 ( -0.241 1.992 5.467) 5.823 18.251 ( -0.614 0.785 4.540) 4.648 18.335 ( 2.225 -1.369 3.742) 4.564 18.381 ( -1.542 -1.440 5.117) 5.535 18.548 ( 10.221 22.509 1.377) 24.759 18.755 ( -5.353 21.060 -0.848) 21.746 18.934 ( 7.558 26.627 -4.239) 28.001 19.315 ( -25.631 24.536 -8.690) 36.531 20.014 ( 0.710 1.578 -2.384) 2.946 20.046 ( -1.755 0.717 -0.907) 2.101 20.463 ( 0.532 -4.371 1.968) 4.823 20.470 ( -0.312 -4.447 2.810) 5.269 20.582 ( 0.185 -11.332 5.944) 12.797 20.584 ( 0.051 -11.636 5.664) 12.941 20.761 ( 13.688 -8.027 -11.062) 19.343 20.973 ( -5.262 -8.789 -11.375) 15.307 ======================= Grid point 36 (17/40) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 16.791 1.630) 16.870 1.186 ( 0.000 9.600 2.109) 9.829 1.284 ( 0.000 10.160 0.009) 10.160 1.392 ( 0.000 3.454 3.178) 4.693 1.481 ( 0.000 4.119 3.017) 5.106 1.539 ( 0.000 -2.487 2.898) 3.819 1.616 ( 0.000 2.835 -5.290) 6.002 1.628 ( 0.000 -0.632 -0.831) 1.044 1.674 ( 0.000 -1.685 1.520) 2.269 1.772 ( 0.000 -9.914 0.288) 9.918 1.850 ( 0.000 5.380 3.527) 6.432 1.963 ( 0.000 -2.176 1.430) 2.604 2.003 ( 0.000 -4.961 -1.261) 5.119 2.114 ( 0.000 -5.483 -5.473) 7.747 2.133 ( 0.000 1.531 3.600) 3.913 2.152 ( 0.000 -12.457 -0.568) 12.470 2.209 ( 0.000 -0.078 1.546) 1.548 2.254 ( 0.000 -9.229 0.295) 9.234 2.365 ( 0.000 1.066 -2.106) 2.360 2.403 ( 0.000 6.063 2.560) 6.582 2.462 ( 0.000 13.335 4.856) 14.191 2.522 ( 0.000 -4.298 3.595) 5.603 2.551 ( 0.000 -0.789 7.210) 7.253 2.657 ( 0.000 4.326 -6.548) 7.847 2.760 ( 0.000 -0.314 -4.558) 4.569 2.814 ( 0.000 0.474 1.071) 1.172 2.821 ( 0.000 5.735 0.469) 5.754 2.862 ( 0.000 3.079 4.043) 5.082 2.954 ( 0.000 -4.728 4.870) 6.787 3.037 ( 0.000 1.243 3.636) 3.843 3.195 ( 0.000 -6.768 7.690) 10.245 3.231 ( 0.000 -11.646 9.321) 14.917 3.576 ( 0.000 9.182 -2.710) 9.573 3.637 ( 0.000 9.213 -2.615) 9.577 3.672 ( 0.000 7.289 1.029) 7.361 3.793 ( 0.000 2.622 -0.075) 2.623 3.867 ( 0.000 1.205 3.330) 3.541 3.893 ( 0.000 6.280 0.303) 6.287 4.008 ( 0.000 1.189 0.605) 1.334 4.117 ( 0.000 -5.800 -4.435) 7.301 4.192 ( 0.000 0.284 -9.101) 9.105 4.207 ( 0.000 -0.361 -5.077) 5.090 4.244 ( 0.000 -2.030 -4.325) 4.777 4.279 ( 0.000 -3.330 -5.183) 6.161 4.733 ( 0.000 1.762 -0.865) 1.963 4.777 ( 0.000 1.023 2.149) 2.380 4.781 ( 0.000 -1.276 -0.527) 1.380 4.834 ( 0.000 -0.374 1.251) 1.306 4.870 ( 0.000 0.147 -4.894) 4.896 5.016 ( 0.000 2.099 -4.371) 4.849 5.058 ( 0.000 -6.206 -6.355) 8.883 5.139 ( 0.000 -1.652 -7.668) 7.844 5.700 ( 0.000 7.520 1.795) 7.731 5.727 ( 0.000 6.480 2.934) 7.113 5.814 ( 0.000 1.874 2.057) 2.783 5.837 ( 0.000 3.478 -0.426) 3.504 5.982 ( 0.000 10.376 1.674) 10.510 6.084 ( 0.000 9.542 -3.190) 10.061 6.341 ( 0.000 -2.178 -10.137) 10.369 6.456 ( 0.000 -4.257 -8.018) 9.078 6.994 ( 0.000 1.012 11.776) 11.820 6.997 ( 0.000 2.251 11.440) 11.659 7.083 ( 0.000 -3.917 13.255) 13.822 7.203 ( 0.000 -7.270 16.187) 17.745 7.655 ( 0.000 1.155 -1.965) 2.279 7.704 ( 0.000 1.975 -2.007) 2.816 7.741 ( 0.000 -3.163 0.289) 3.176 7.748 ( 0.000 1.825 -3.553) 3.994 7.877 ( 0.000 2.676 0.468) 2.717 7.878 ( 0.000 1.417 4.043) 4.284 7.914 ( 0.000 -1.024 4.259) 4.381 7.926 ( 0.000 -0.456 5.008) 5.029 8.585 ( 0.000 11.274 -6.100) 12.818 8.608 ( 0.000 8.891 -7.299) 11.504 8.696 ( 0.000 6.460 -3.202) 7.210 8.778 ( 0.000 3.928 -0.390) 3.948 9.286 ( 0.000 0.590 -2.640) 2.705 9.354 ( 0.000 -3.320 -3.133) 4.565 9.476 ( 0.000 2.889 1.460) 3.237 9.635 ( 0.000 -2.718 -0.284) 2.733 10.104 ( 0.000 0.772 -0.385) 0.862 10.145 ( 0.000 1.467 -0.936) 1.741 10.292 ( 0.000 -4.370 -2.904) 5.247 10.311 ( 0.000 -6.969 -2.547) 7.420 10.337 ( 0.000 -5.817 -1.848) 6.104 10.506 ( 0.000 -12.354 -3.360) 12.802 10.507 ( 0.000 -7.703 0.953) 7.762 10.641 ( 0.000 -12.530 -1.565) 12.627 17.211 ( 0.000 2.732 3.186) 4.197 17.281 ( 0.000 0.688 2.177) 2.283 17.304 ( 0.000 -0.639 5.800) 5.835 17.354 ( 0.000 -4.283 4.002) 5.861 18.256 ( 0.000 -0.211 8.021) 8.024 18.281 ( 0.000 -0.967 6.501) 6.573 18.302 ( 0.000 2.077 12.032) 12.210 18.370 ( 0.000 -1.626 9.714) 9.850 18.863 ( 0.000 21.531 -0.871) 21.548 19.257 ( 0.000 11.581 -6.793) 13.426 19.279 ( 0.000 25.132 -3.833) 25.422 19.943 ( 0.000 7.133 -12.944) 14.779 20.068 ( 0.000 3.837 -4.743) 6.101 20.117 ( 0.000 -1.632 -7.568) 7.742 20.181 ( 0.000 -17.285 -8.875) 19.431 20.372 ( 0.000 -6.129 1.207) 6.247 20.424 ( 0.000 -2.655 8.399) 8.809 20.434 ( 0.000 -1.684 8.092) 8.265 20.449 ( 0.000 -2.656 6.276) 6.815 20.807 ( 0.000 -14.034 -7.562) 15.942 ======================= Grid point 37 (18/40) ======================= q-point: ( 0.33 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 1.723 14.539 1.576) 14.725 1.203 ( -1.930 9.452 1.537) 9.769 1.272 ( 3.081 11.577 2.022) 12.149 1.381 ( -3.403 9.579 3.261) 10.676 1.466 ( 0.853 0.566 -0.322) 1.072 1.517 ( -2.382 3.136 -4.364) 5.879 1.639 ( 4.982 -3.637 3.870) 7.281 1.706 ( 3.152 -3.020 0.891) 4.455 1.723 ( 0.824 -5.157 -0.639) 5.262 1.779 ( 2.323 0.118 -0.134) 2.330 1.799 ( -3.576 2.016 5.164) 6.597 1.898 ( -5.175 1.573 0.128) 5.410 2.008 ( 1.778 -9.034 0.119) 9.208 2.080 ( -3.453 -6.837 0.492) 7.675 2.150 ( 1.513 1.250 1.880) 2.718 2.173 ( 0.994 -8.751 -2.246) 9.089 2.204 ( 0.243 -2.675 1.166) 2.929 2.237 ( -1.379 -9.563 -0.535) 9.676 2.403 ( 3.233 0.941 -2.375) 4.121 2.457 ( 1.398 0.453 -3.417) 3.719 2.476 ( 1.574 9.747 5.533) 11.318 2.517 ( -0.682 0.880 3.914) 4.069 2.542 ( 0.628 -0.279 5.299) 5.344 2.620 ( -3.523 6.338 -2.186) 7.574 2.748 ( -0.380 1.297 -4.285) 4.493 2.767 ( -1.940 3.631 -1.638) 4.431 2.847 ( 0.470 4.039 2.308) 4.675 2.852 ( -0.344 2.637 2.927) 3.955 2.950 ( 0.335 -3.333 6.123) 6.979 2.987 ( -2.716 0.031 6.537) 7.079 3.214 ( 1.309 -8.034 7.248) 10.899 3.235 ( -0.241 -9.995 7.428) 12.455 3.582 ( 1.201 9.195 -1.888) 9.463 3.633 ( -2.682 8.195 -0.084) 8.623 3.696 ( 3.510 7.142 -1.564) 8.110 3.763 ( -2.160 4.375 -0.955) 4.972 3.874 ( 0.618 2.265 3.681) 4.365 3.889 ( -0.533 4.179 3.014) 5.180 4.071 ( 3.816 -1.840 -2.515) 4.927 4.124 ( -0.359 -5.287 -4.177) 6.747 4.196 ( 0.323 0.214 -8.427) 8.436 4.205 ( -0.316 -0.206 -6.293) 6.304 4.255 ( 0.925 -2.180 -4.264) 4.878 4.274 ( -0.487 -2.982 -4.793) 5.666 4.736 ( 0.422 1.946 -0.951) 2.206 4.756 ( -1.239 1.327 -0.821) 1.992 4.788 ( 0.841 -0.241 1.506) 1.742 4.816 ( -1.288 -0.112 1.303) 1.836 4.918 ( 3.170 -0.017 -3.951) 5.066 4.986 ( -2.355 1.148 -4.025) 4.803 5.066 ( 0.924 -5.261 -6.861) 8.695 5.108 ( -2.276 -2.905 -7.542) 8.397 5.699 ( 0.174 7.622 2.027) 7.889 5.713 ( -0.884 7.154 2.509) 7.632 5.832 ( 0.958 0.925 1.574) 2.062 5.841 ( 0.122 2.077 0.247) 2.095 5.995 ( 1.283 11.575 0.449) 11.655 6.043 ( -2.604 11.355 -2.093) 11.836 6.388 ( 2.936 -3.391 -9.500) 10.506 6.442 ( -1.421 -4.234 -8.475) 9.580 6.993 ( 0.036 1.381 11.524) 11.606 6.996 ( -0.134 1.913 11.564) 11.722 7.115 ( 2.403 -4.607 13.978) 14.912 7.174 ( -2.260 -6.280 15.420) 16.802 7.664 ( 0.807 1.407 -2.128) 2.675 7.688 ( -1.104 1.835 -2.265) 3.117 7.749 ( 0.520 -2.108 -0.427) 2.212 7.754 ( 0.214 0.434 -2.387) 2.435 7.869 ( 0.223 2.075 1.770) 2.736 7.885 ( -0.655 1.607 1.807) 2.505 7.911 ( 0.343 -0.366 4.959) 4.984 7.922 ( -0.397 -0.413 5.061) 5.093 8.596 ( 0.703 10.541 -6.558) 12.434 8.608 ( -0.172 8.993 -6.678) 11.203 8.705 ( 1.191 7.253 -2.473) 7.755 8.751 ( -2.117 5.320 -1.161) 5.842 9.303 ( 1.758 0.252 -2.524) 3.086 9.354 ( -1.554 1.128 -3.391) 3.897 9.473 ( 2.055 -2.237 1.695) 3.479 9.567 ( -4.734 -3.214 0.078) 5.722 10.169 ( 4.296 -0.089 -0.643) 4.345 10.229 ( 2.164 -2.252 -2.571) 4.045 10.294 ( 2.359 -1.583 -0.672) 2.919 10.314 ( 0.266 -5.840 -1.745) 6.101 10.326 ( 0.044 -7.903 -3.554) 8.666 10.435 ( -4.701 -8.350 -2.189) 9.830 10.548 ( 1.956 -11.290 -0.899) 11.493 10.604 ( -2.666 -11.849 -1.133) 12.198 17.223 ( 1.022 2.430 3.284) 4.211 17.254 ( -1.513 1.594 3.313) 3.975 17.326 ( 1.089 -1.971 4.449) 4.986 17.347 ( -0.652 -3.605 4.087) 5.489 18.262 ( 0.727 0.696 8.736) 8.794 18.286 ( -1.124 1.705 10.799) 10.991 18.307 ( 1.804 -1.440 7.565) 7.910 18.350 ( -1.593 -1.645 9.036) 9.322 18.982 ( 9.168 20.966 -1.633) 22.941 19.194 ( -7.231 22.494 -3.243) 23.849 19.357 ( 8.772 12.629 -7.532) 17.123 19.668 ( -17.264 9.964 -10.422) 22.493 20.029 ( 0.799 0.140 -5.432) 5.493 20.057 ( -1.129 2.608 -4.662) 5.460 20.342 ( 2.640 -9.059 -2.171) 9.683 20.369 ( -0.436 -6.239 0.897) 6.318 20.411 ( 0.202 -3.214 8.324) 8.925 20.424 ( -0.621 -2.694 7.834) 8.308 20.587 ( 8.740 -9.066 -3.003) 12.946 20.751 ( -4.850 -13.398 -7.061) 15.903 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 -3.459 0.253) 3.468 1.330 ( 0.000 3.459 0.253) 3.468 1.434 ( 0.000 -5.355 1.915) 5.687 1.434 ( 0.000 5.355 1.915) 5.687 1.479 ( 0.000 -12.337 1.827) 12.471 1.479 ( 0.000 12.337 1.827) 12.471 1.563 ( 0.000 -3.412 3.930) 5.205 1.563 ( 0.000 3.412 3.930) 5.205 1.773 ( 0.000 -2.234 2.668) 3.480 1.773 ( 0.000 2.234 2.668) 3.480 1.871 ( 0.000 -7.358 -8.373) 11.147 1.871 ( 0.000 7.358 -8.373) 11.147 1.993 ( 0.000 -2.911 7.052) 7.629 1.993 ( 0.000 2.912 7.052) 7.629 2.048 ( 0.000 -4.298 -6.604) 7.879 2.048 ( 0.000 4.298 -6.604) 7.879 2.251 ( 0.000 -7.130 -2.450) 7.540 2.251 ( 0.000 7.130 -2.450) 7.540 2.316 ( 0.000 -6.768 0.094) 6.768 2.316 ( 0.000 6.768 0.094) 6.768 2.541 ( 0.000 -1.020 5.438) 5.533 2.541 ( 0.000 1.020 5.438) 5.533 2.694 ( 0.000 -0.734 -4.663) 4.721 2.694 ( 0.000 0.734 -4.663) 4.721 2.821 ( 0.000 -5.490 1.859) 5.796 2.821 ( 0.000 5.490 1.859) 5.796 2.854 ( 0.000 -5.635 2.178) 6.042 2.854 ( 0.000 5.635 2.178) 6.042 3.025 ( 0.000 -9.989 8.956) 13.417 3.025 ( 0.000 9.989 8.956) 13.417 3.066 ( 0.000 -2.993 8.385) 8.903 3.066 ( 0.000 2.993 8.385) 8.903 3.715 ( 0.000 -3.520 -1.613) 3.872 3.715 ( 0.000 3.520 -1.613) 3.872 3.782 ( 0.000 -3.400 0.680) 3.467 3.782 ( 0.000 3.400 0.680) 3.467 3.949 ( 0.000 -8.886 -0.936) 8.935 3.949 ( 0.000 8.886 -0.936) 8.935 3.991 ( 0.000 -3.125 -0.232) 3.133 3.991 ( 0.000 3.125 -0.232) 3.133 4.210 ( 0.000 -1.052 -6.691) 6.773 4.210 ( 0.000 1.052 -6.691) 6.773 4.229 ( 0.000 -1.578 -5.930) 6.136 4.229 ( 0.000 1.578 -5.930) 6.136 4.756 ( 0.000 -0.703 0.459) 0.839 4.756 ( 0.000 0.703 0.459) 0.839 4.796 ( 0.000 -2.370 0.735) 2.481 4.796 ( 0.000 2.370 0.735) 2.481 4.941 ( 0.000 -5.410 -5.249) 7.538 4.941 ( 0.000 5.410 -5.249) 7.538 5.086 ( 0.000 -3.959 -6.404) 7.529 5.086 ( 0.000 3.959 -6.404) 7.529 5.801 ( 0.000 -2.753 2.542) 3.747 5.801 ( 0.000 2.753 2.542) 3.747 5.828 ( 0.000 -3.479 2.375) 4.212 5.828 ( 0.000 3.479 2.375) 4.212 6.245 ( 0.000 -8.737 -5.116) 10.125 6.245 ( 0.000 8.737 -5.116) 10.125 6.261 ( 0.000 -12.601 -4.303) 13.316 6.261 ( 0.000 12.601 -4.303) 13.316 7.023 ( 0.000 -1.912 13.656) 13.789 7.023 ( 0.000 1.912 13.656) 13.789 7.076 ( 0.000 -5.246 14.995) 15.886 7.076 ( 0.000 5.246 14.995) 15.886 7.686 ( 0.000 -2.216 -0.782) 2.350 7.686 ( 0.000 2.216 -0.782) 2.350 7.745 ( 0.000 -1.749 -2.296) 2.886 7.745 ( 0.000 1.749 -2.296) 2.886 7.892 ( 0.000 -0.098 1.588) 1.591 7.892 ( 0.000 0.098 1.588) 1.591 7.922 ( 0.000 -0.544 2.182) 2.249 7.922 ( 0.000 0.544 2.182) 2.249 8.729 ( 0.000 -2.157 -5.463) 5.874 8.729 ( 0.000 2.157 -5.463) 5.874 8.762 ( 0.000 -4.984 -4.494) 6.711 8.762 ( 0.000 4.984 -4.494) 6.711 9.309 ( 0.000 -1.568 -1.388) 2.094 9.309 ( 0.000 1.568 -1.388) 2.094 9.561 ( 0.000 -4.904 -1.425) 5.107 9.561 ( 0.000 4.904 -1.425) 5.107 10.133 ( 0.000 -2.467 -1.698) 2.995 10.133 ( 0.000 2.467 -1.698) 2.995 10.255 ( 0.000 -0.623 -3.070) 3.133 10.255 ( 0.000 0.623 -3.070) 3.133 10.318 ( 0.000 -4.738 -1.322) 4.919 10.318 ( 0.000 4.738 -1.322) 4.919 10.464 ( 0.000 -4.386 0.540) 4.419 10.464 ( 0.000 4.386 0.540) 4.419 17.275 ( 0.000 -3.587 2.174) 4.194 17.275 ( 0.000 3.587 2.174) 4.194 17.294 ( 0.000 -0.423 2.929) 2.959 17.294 ( 0.000 0.423 2.929) 2.959 18.262 ( 0.000 -0.784 8.894) 8.929 18.262 ( 0.000 0.784 8.894) 8.929 18.338 ( 0.000 -1.659 12.568) 12.677 18.338 ( 0.000 1.659 12.568) 12.677 19.220 ( 0.000 -13.017 -4.142) 13.660 19.220 ( 0.000 13.017 -4.142) 13.660 19.765 ( 0.000 -23.613 -6.534) 24.500 19.765 ( 0.000 23.613 -6.534) 24.500 20.058 ( 0.000 -4.362 -9.631) 10.573 20.058 ( 0.000 4.362 -9.631) 10.573 20.224 ( 0.000 -9.317 -3.098) 9.818 20.224 ( 0.000 9.317 -3.098) 9.818 20.414 ( 0.000 -0.806 7.212) 7.257 20.414 ( 0.000 0.806 7.212) 7.257 20.532 ( 0.000 -11.467 0.859) 11.499 20.532 ( 0.000 11.467 0.859) 11.499 ======================= Grid point 41 (20/40) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 2.037 -4.024 0.059) 4.511 1.356 ( 2.037 4.024 0.059) 4.511 1.408 ( -1.996 -8.449 0.886) 8.726 1.408 ( -1.996 8.449 0.886) 8.726 1.511 ( 2.621 -7.089 1.756) 7.759 1.511 ( 2.621 7.089 1.756) 7.759 1.573 ( -1.340 -0.243 2.160) 2.553 1.573 ( -1.340 0.243 2.160) 2.553 1.773 ( 3.334 -7.000 3.796) 8.633 1.773 ( 3.334 7.000 3.796) 8.633 1.906 ( -5.396 -4.691 6.258) 9.502 1.906 ( -5.396 4.691 6.258) 9.502 1.946 ( 3.290 -9.681 -6.492) 12.112 1.946 ( 3.290 9.681 -6.492) 12.112 2.022 ( -2.323 -8.503 -4.933) 10.101 2.022 ( -2.323 8.503 -4.933) 10.101 2.271 ( 1.523 -7.617 -1.801) 7.974 2.271 ( 1.523 7.617 -1.801) 7.974 2.305 ( -1.050 -7.477 -0.366) 7.559 2.305 ( -1.050 7.477 -0.366) 7.559 2.575 ( 2.776 -2.076 2.555) 4.307 2.575 ( 2.776 2.076 2.555) 4.307 2.653 ( -3.273 -3.097 -2.739) 5.273 2.653 ( -3.273 3.097 -2.739) 5.273 2.830 ( 0.639 -3.480 1.769) 3.956 2.830 ( 0.639 3.480 1.769) 3.956 2.845 ( -0.591 -2.771 2.035) 3.488 2.845 ( -0.591 2.771 2.035) 3.488 3.034 ( 0.752 -9.943 8.838) 13.325 3.034 ( 0.752 9.943 8.838) 13.325 3.055 ( -0.869 -7.297 8.437) 11.188 3.055 ( -0.869 7.297 8.437) 11.188 3.728 ( 1.121 -4.581 -0.734) 4.773 3.728 ( 1.121 4.581 -0.734) 4.773 3.761 ( -1.509 -4.181 0.425) 4.466 3.761 ( -1.509 4.181 0.425) 4.466 3.972 ( 1.462 -8.362 -1.045) 8.553 3.972 ( 1.462 8.362 -1.045) 8.553 3.993 ( -0.173 -5.686 -0.716) 5.734 3.993 ( -0.173 5.686 -0.716) 5.734 4.217 ( 0.490 -1.391 -6.445) 6.612 4.217 ( 0.490 1.391 -6.445) 6.612 4.226 ( -0.244 -1.638 -6.077) 6.298 4.226 ( -0.244 1.638 -6.077) 6.298 4.770 ( 0.960 -0.322 0.713) 1.238 4.770 ( 0.960 0.322 0.713) 1.238 4.790 ( -0.590 -1.411 0.878) 1.763 4.790 ( -0.590 1.411 0.878) 1.763 4.967 ( 2.372 -4.334 -5.855) 7.661 4.967 ( 2.372 4.334 -5.855) 7.661 5.041 ( -3.371 -3.786 -6.361) 8.134 5.041 ( -3.371 3.786 -6.361) 8.134 5.807 ( 0.510 -3.313 2.494) 4.178 5.807 ( 0.510 3.313 2.494) 4.178 5.821 ( -0.542 -3.587 2.409) 4.355 5.821 ( -0.542 3.587 2.409) 4.355 6.252 ( 0.473 -10.009 -4.848) 11.131 6.252 ( 0.473 10.009 -4.848) 11.131 6.260 ( -0.142 -11.909 -4.441) 12.711 6.260 ( -0.142 11.909 -4.441) 12.711 7.037 ( 1.057 -2.969 13.961) 14.312 7.037 ( 1.057 2.969 13.961) 14.312 7.063 ( -1.013 -4.552 14.627) 15.353 7.063 ( -1.013 4.552 14.627) 15.353 7.701 ( 1.166 -2.343 -1.171) 2.867 7.701 ( 1.166 2.343 -1.171) 2.867 7.730 ( -1.144 -2.166 -1.920) 3.112 7.730 ( -1.144 2.166 -1.920) 3.112 7.899 ( 0.575 -1.013 1.700) 2.061 7.899 ( 0.575 1.013 1.700) 2.061 7.914 ( -0.601 -0.859 2.003) 2.261 7.914 ( -0.601 0.859 2.003) 2.261 8.738 ( 0.673 -2.945 -5.144) 5.965 8.738 ( 0.673 2.945 -5.144) 5.965 8.754 ( -0.620 -4.310 -4.666) 6.382 8.754 ( -0.620 4.310 -4.666) 6.382 9.358 ( 4.073 -3.883 -1.393) 5.797 9.358 ( 4.073 3.883 -1.393) 5.797 9.479 ( -5.656 -4.912 -1.371) 7.616 9.479 ( -5.656 4.912 -1.371) 7.616 10.191 ( 3.387 -3.253 -2.629) 5.382 10.191 ( 3.387 3.253 -2.629) 5.382 10.243 ( -1.153 -2.159 -3.226) 4.050 10.243 ( -1.153 2.159 -3.226) 4.050 10.347 ( 2.611 -4.842 -0.333) 5.511 10.347 ( 2.611 4.842 -0.333) 5.511 10.424 ( -3.193 -4.410 0.485) 5.466 10.424 ( -3.193 4.410 0.485) 5.466 17.279 ( 0.359 -3.098 2.343) 3.901 17.279 ( 0.359 3.098 2.343) 3.901 17.289 ( -0.397 -1.803 2.719) 3.287 17.289 ( -0.397 1.803 2.719) 3.287 18.280 ( 1.436 -1.178 9.799) 9.974 18.280 ( 1.436 1.178 9.799) 9.974 18.318 ( -1.518 -1.566 11.632) 11.835 18.318 ( -1.518 1.566 11.632) 11.835 19.331 ( 9.028 -12.801 -4.815) 16.388 19.331 ( 9.028 12.801 -4.815) 16.388 19.587 ( -11.646 -15.663 -6.205) 20.481 19.587 ( -11.646 15.663 -6.205) 20.481 20.143 ( 4.275 -10.375 -7.482) 13.487 20.143 ( 4.275 10.375 -7.482) 13.487 20.209 ( -1.511 -10.089 -4.277) 11.062 20.209 ( -1.511 10.089 -4.277) 11.062 20.439 ( 2.188 -5.123 5.502) 7.830 20.439 ( 2.188 5.123 5.502) 7.830 20.500 ( -2.496 -9.805 2.154) 10.345 20.500 ( -2.496 9.805 2.154) 10.345 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 0.000 13.705) 13.705 0.892 ( 0.000 0.000 19.158) 19.158 1.065 ( 0.000 0.000 -6.218) 6.218 1.219 ( 0.000 0.000 6.034) 6.034 1.404 ( 0.000 0.000 14.274) 14.274 1.449 ( 0.000 0.000 10.377) 10.377 1.464 ( 0.000 0.000 11.624) 11.624 1.529 ( 0.000 0.000 9.412) 9.412 1.776 ( 0.000 0.000 -4.773) 4.773 1.829 ( 0.000 0.000 -12.252) 12.252 1.872 ( 0.000 0.000 5.287) 5.287 1.961 ( 0.000 0.000 3.060) 3.060 2.022 ( 0.000 0.000 13.414) 13.414 2.035 ( 0.000 0.000 0.627) 0.627 2.083 ( 0.000 0.000 1.045) 1.045 2.216 ( 0.000 0.000 12.387) 12.387 2.235 ( 0.000 0.000 3.190) 3.190 2.379 ( 0.000 0.000 -0.362) 0.362 2.515 ( 0.000 0.000 0.038) 0.038 2.555 ( 0.000 0.000 -1.837) 1.837 2.606 ( 0.000 0.000 -0.624) 0.624 2.609 ( 0.000 0.000 -2.593) 2.593 2.696 ( 0.000 0.000 -4.635) 4.635 2.762 ( 0.000 0.000 -2.870) 2.870 2.827 ( 0.000 0.000 -10.198) 10.198 2.914 ( 0.000 0.000 -1.442) 1.442 2.928 ( 0.000 0.000 -6.456) 6.456 3.020 ( 0.000 0.000 2.808) 2.808 3.039 ( 0.000 0.000 4.837) 4.837 3.109 ( 0.000 0.000 -8.707) 8.707 3.261 ( 0.000 0.000 4.884) 4.884 3.271 ( 0.000 0.000 3.940) 3.940 3.315 ( 0.000 0.000 -2.972) 2.972 3.369 ( 0.000 0.000 0.206) 0.206 3.489 ( 0.000 0.000 7.668) 7.668 3.547 ( 0.000 0.000 1.078) 1.078 3.634 ( 0.000 0.000 1.811) 1.811 3.674 ( 0.000 0.000 -0.689) 0.689 3.904 ( 0.000 0.000 -3.592) 3.592 3.963 ( 0.000 0.000 -9.975) 9.975 4.141 ( 0.000 0.000 0.200) 0.200 4.263 ( 0.000 0.000 -3.508) 3.508 4.366 ( 0.000 0.000 2.001) 2.001 4.419 ( 0.000 0.000 -2.251) 2.251 4.524 ( 0.000 0.000 0.705) 0.705 4.586 ( 0.000 0.000 0.313) 0.313 4.679 ( 0.000 0.000 -1.483) 1.483 4.780 ( 0.000 0.000 -3.430) 3.430 4.976 ( 0.000 0.000 -6.728) 6.728 5.051 ( 0.000 0.000 -9.058) 9.058 5.140 ( 0.000 0.000 0.372) 0.372 5.253 ( 0.000 0.000 -5.171) 5.171 5.272 ( 0.000 0.000 0.339) 0.339 5.325 ( 0.000 0.000 -1.863) 1.863 5.376 ( 0.000 0.000 1.894) 1.894 5.503 ( 0.000 0.000 -4.413) 4.413 5.599 ( 0.000 0.000 0.364) 0.364 5.632 ( 0.000 0.000 -1.311) 1.311 5.870 ( 0.000 0.000 2.687) 2.687 5.973 ( 0.000 0.000 -2.544) 2.544 7.108 ( 0.000 0.000 3.719) 3.719 7.126 ( 0.000 0.000 3.884) 3.884 7.344 ( 0.000 0.000 -5.223) 5.223 7.371 ( 0.000 0.000 -5.250) 5.250 7.597 ( 0.000 0.000 1.428) 1.428 7.619 ( 0.000 0.000 3.090) 3.090 7.625 ( 0.000 0.000 2.662) 2.662 7.703 ( 0.000 0.000 -1.551) 1.551 7.926 ( 0.000 0.000 0.946) 0.946 7.979 ( 0.000 0.000 -1.398) 1.398 8.045 ( 0.000 0.000 11.012) 11.012 8.071 ( 0.000 0.000 2.823) 2.823 8.112 ( 0.000 0.000 0.837) 0.837 8.186 ( 0.000 0.000 2.285) 2.285 8.617 ( 0.000 0.000 8.947) 8.947 8.741 ( 0.000 0.000 5.900) 5.900 9.323 ( 0.000 0.000 1.166) 1.166 9.466 ( 0.000 0.000 -3.815) 3.815 9.556 ( 0.000 0.000 4.805) 4.805 9.731 ( 0.000 0.000 -2.255) 2.255 10.110 ( 0.000 0.000 2.839) 2.839 10.165 ( 0.000 0.000 0.269) 0.269 10.497 ( 0.000 0.000 1.998) 1.998 10.608 ( 0.000 0.000 -6.216) 6.216 10.665 ( 0.000 0.000 0.324) 0.324 10.977 ( 0.000 0.000 1.735) 1.735 11.037 ( 0.000 0.000 -1.733) 1.733 11.113 ( 0.000 0.000 -17.366) 17.366 17.452 ( 0.000 0.000 9.709) 9.709 17.519 ( 0.000 0.000 9.112) 9.112 17.758 ( 0.000 0.000 5.728) 5.728 17.896 ( 0.000 0.000 5.472) 5.472 18.039 ( 0.000 0.000 -6.757) 6.757 18.139 ( 0.000 0.000 27.155) 27.155 18.166 ( 0.000 0.000 -6.190) 6.190 18.240 ( 0.000 0.000 1.593) 1.593 18.310 ( 0.000 0.000 -0.787) 0.787 18.370 ( 0.000 0.000 1.925) 1.925 18.438 ( 0.000 0.000 -0.730) 0.730 18.829 ( 0.000 0.000 -2.637) 2.637 20.002 ( 0.000 0.000 0.059) 0.059 20.021 ( 0.000 0.000 -4.293) 4.293 20.282 ( 0.000 0.000 -0.355) 0.355 20.645 ( 0.000 0.000 1.035) 1.035 20.730 ( 0.000 0.000 6.983) 6.983 20.875 ( 0.000 0.000 -11.667) 11.667 20.900 ( 0.000 0.000 -0.187) 0.187 20.917 ( 0.000 0.000 -0.402) 0.402 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 16.328 0.000 8.071) 18.214 0.967 ( 5.946 0.000 16.282) 17.333 1.128 ( -6.771 0.000 10.172) 12.219 1.139 ( 4.982 0.000 -4.181) 6.504 1.210 ( -12.077 0.000 8.625) 14.841 1.319 ( -8.025 0.000 6.829) 10.538 1.515 ( 2.501 0.000 13.177) 13.412 1.560 ( -0.750 0.000 13.687) 13.708 1.762 ( -0.123 0.000 -7.729) 7.730 1.783 ( -1.749 0.000 -10.062) 10.213 1.968 ( 0.757 0.000 5.427) 5.479 1.969 ( 4.904 0.000 4.719) 6.806 1.990 ( -1.015 0.000 7.238) 7.309 2.064 ( -2.738 0.000 4.266) 5.069 2.106 ( 3.554 0.000 9.361) 10.013 2.182 ( -2.795 0.000 12.604) 12.910 2.309 ( 6.564 0.000 -1.638) 6.765 2.443 ( 5.448 0.000 -3.462) 6.455 2.464 ( -5.099 0.000 -5.123) 7.228 2.567 ( 1.186 0.000 1.693) 2.067 2.576 ( -4.282 0.000 -5.591) 7.043 2.595 ( -1.062 0.000 -0.913) 1.400 2.684 ( 1.583 0.000 1.623) 2.267 2.784 ( -6.044 0.000 0.768) 6.092 2.797 ( 2.616 0.000 -2.950) 3.942 2.871 ( -3.612 0.000 -4.182) 5.526 2.880 ( 2.567 0.000 -7.149) 7.596 2.965 ( -3.907 0.000 -3.056) 4.960 3.061 ( 1.404 0.000 3.667) 3.927 3.094 ( -1.350 0.000 -1.482) 2.005 3.262 ( 0.202 0.000 5.315) 5.319 3.270 ( -0.285 0.000 5.023) 5.031 3.356 ( 2.303 0.000 -4.609) 5.152 3.383 ( 0.234 0.000 -2.926) 2.935 3.546 ( 4.075 0.000 3.905) 5.644 3.565 ( 1.799 0.000 2.803) 3.330 3.615 ( -1.759 0.000 2.851) 3.350 3.636 ( -3.106 0.000 0.320) 3.122 3.959 ( 1.968 0.000 -8.822) 9.039 3.969 ( 0.391 0.000 -9.995) 10.003 4.198 ( 4.452 0.000 -1.173) 4.604 4.267 ( -0.542 0.000 -3.450) 3.492 4.367 ( 0.322 0.000 -0.078) 0.332 4.396 ( -1.716 0.000 -2.038) 2.664 4.561 ( 2.713 0.000 0.772) 2.820 4.603 ( 0.176 0.000 1.220) 1.232 4.681 ( 1.003 0.000 -2.781) 2.957 4.741 ( -3.017 0.000 -3.075) 4.308 4.986 ( 1.085 0.000 -5.487) 5.594 5.026 ( -1.974 0.000 -5.518) 5.860 5.167 ( 2.276 0.000 -3.196) 3.924 5.225 ( -2.203 0.000 -4.953) 5.421 5.267 ( 0.289 0.000 0.809) 0.859 5.311 ( -3.324 0.000 1.381) 3.599 5.341 ( 1.206 0.000 -2.381) 2.669 5.403 ( -4.339 0.000 -2.819) 5.174 5.684 ( 2.616 0.000 -0.719) 2.713 5.686 ( 2.859 0.000 -0.976) 3.021 5.890 ( 1.814 0.000 1.292) 2.228 5.945 ( -2.280 0.000 -1.481) 2.719 7.113 ( 0.345 0.000 3.751) 3.767 7.122 ( -0.337 0.000 3.835) 3.849 7.350 ( 0.488 0.000 -5.250) 5.273 7.364 ( -0.580 0.000 -5.262) 5.294 7.605 ( 0.409 0.000 1.757) 1.804 7.612 ( -0.384 0.000 2.892) 2.917 7.628 ( 0.855 0.000 1.041) 1.347 7.671 ( -2.279 0.000 -0.932) 2.462 7.938 ( 0.951 0.000 0.613) 1.131 7.964 ( -1.089 0.000 -0.420) 1.167 8.083 ( 0.888 0.000 1.942) 2.136 8.103 ( -0.694 0.000 1.088) 1.290 8.118 ( 6.488 0.000 13.043) 14.567 8.253 ( 1.450 0.000 5.391) 5.582 8.463 ( -6.908 0.000 13.049) 14.765 8.565 ( -9.245 0.000 7.320) 11.792 9.338 ( 2.520 0.000 -1.143) 2.767 9.416 ( -3.431 0.000 -3.535) 4.927 9.625 ( 4.397 0.000 4.187) 6.072 9.718 ( -3.083 0.000 0.704) 3.163 10.231 ( 9.165 0.000 3.475) 9.802 10.425 ( -5.337 0.000 3.002) 6.123 10.526 ( 18.911 0.000 -11.808) 22.295 10.627 ( 2.069 0.000 -5.773) 6.133 10.648 ( 0.452 0.000 -2.210) 2.256 10.947 ( -7.876 0.000 -11.884) 14.257 11.000 ( -1.768 0.000 -3.813) 4.203 11.029 ( -3.069 0.000 -3.509) 4.662 17.515 ( 4.543 0.000 10.516) 11.455 17.564 ( 1.671 0.000 9.729) 9.871 17.787 ( 2.331 0.000 5.656) 6.117 17.854 ( -3.012 0.000 5.526) 6.294 18.062 ( 1.940 0.000 -6.629) 6.907 18.121 ( -2.899 0.000 -6.304) 6.939 18.141 ( 3.370 0.000 23.393) 23.634 18.279 ( 2.859 0.000 2.032) 3.508 18.341 ( -1.782 0.000 1.780) 2.518 18.358 ( 2.466 0.000 -0.913) 2.629 18.415 ( -1.901 0.000 -0.894) 2.101 18.445 ( -21.874 0.000 12.294) 25.092 19.996 ( 3.823 0.000 2.613) 4.631 20.093 ( -2.708 0.000 4.881) 5.581 20.462 ( 11.620 0.000 -14.480) 18.566 20.621 ( -2.635 0.000 -3.601) 4.462 20.743 ( 1.686 0.000 4.302) 4.621 20.821 ( -4.045 0.000 -7.781) 8.770 20.911 ( 0.712 0.000 -0.380) 0.807 20.921 ( 0.003 0.000 -0.878) 0.878 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 8.741 11.238) 14.237 0.939 ( 0.000 4.271 15.331) 15.915 1.119 ( 0.000 3.271 -5.504) 6.402 1.266 ( 0.000 4.398 8.127) 9.241 1.397 ( 0.000 -1.763 2.840) 3.342 1.458 ( 0.000 0.457 -0.009) 0.458 1.539 ( 0.000 8.456 10.510) 13.489 1.594 ( 0.000 3.934 2.277) 4.545 1.771 ( 0.000 -2.724 9.547) 9.928 1.823 ( 0.000 -1.079 -0.737) 1.307 1.875 ( 0.000 6.569 -2.692) 7.099 1.941 ( 0.000 1.800 5.891) 6.160 1.997 ( 0.000 -0.128 6.107) 6.109 2.084 ( 0.000 0.621 3.368) 3.425 2.153 ( 0.000 0.499 0.866) 1.000 2.241 ( 0.000 3.997 6.560) 7.682 2.294 ( 0.000 5.972 3.087) 6.722 2.312 ( 0.000 -3.584 3.102) 4.740 2.498 ( 0.000 -2.791 -2.044) 3.459 2.524 ( 0.000 -5.225 -3.557) 6.321 2.595 ( 0.000 3.121 2.615) 4.071 2.645 ( 0.000 -0.723 -0.693) 1.001 2.692 ( 0.000 -3.004 -2.148) 3.693 2.745 ( 0.000 3.941 0.767) 4.015 2.812 ( 0.000 -5.063 -1.861) 5.394 2.820 ( 0.000 -6.927 -5.801) 9.035 2.898 ( 0.000 -5.231 2.344) 5.732 2.940 ( 0.000 -9.533 5.363) 10.938 3.024 ( 0.000 4.241 -6.828) 8.038 3.048 ( 0.000 -4.205 -2.721) 5.009 3.234 ( 0.000 -1.167 0.669) 1.345 3.274 ( 0.000 1.681 -6.841) 7.045 3.401 ( 0.000 5.633 1.266) 5.773 3.427 ( 0.000 5.970 4.352) 7.388 3.501 ( 0.000 4.891 5.285) 7.201 3.640 ( 0.000 1.769 1.969) 2.647 3.705 ( 0.000 8.957 1.229) 9.041 3.714 ( 0.000 2.099 1.902) 2.833 3.909 ( 0.000 0.804 -4.043) 4.122 3.963 ( 0.000 0.421 -9.596) 9.606 4.120 ( 0.000 -1.986 -0.306) 2.010 4.235 ( 0.000 -2.622 -3.832) 4.643 4.318 ( 0.000 -4.163 1.099) 4.305 4.372 ( 0.000 -4.545 -2.960) 5.423 4.583 ( 0.000 5.612 0.222) 5.616 4.625 ( 0.000 3.526 0.360) 3.544 4.681 ( 0.000 -0.082 -1.854) 1.856 4.786 ( 0.000 0.432 -3.440) 3.467 4.954 ( 0.000 -1.608 -4.848) 5.108 5.032 ( 0.000 -1.544 -8.233) 8.377 5.083 ( 0.000 -5.087 0.983) 5.181 5.204 ( 0.000 -4.504 -4.838) 6.610 5.356 ( 0.000 7.766 0.567) 7.786 5.419 ( 0.000 8.533 -2.202) 8.812 5.462 ( 0.000 7.630 1.992) 7.885 5.593 ( 0.000 8.207 -4.469) 9.345 5.687 ( 0.000 5.194 -0.067) 5.195 5.770 ( 0.000 14.267 -5.713) 15.369 5.898 ( 0.000 2.664 3.123) 4.105 6.058 ( 0.000 7.728 -5.056) 9.235 7.124 ( 0.000 1.608 4.846) 5.106 7.130 ( 0.000 0.599 5.087) 5.122 7.345 ( 0.000 0.068 -1.911) 1.912 7.388 ( 0.000 1.639 -4.042) 4.362 7.601 ( 0.000 0.436 0.995) 1.086 7.624 ( 0.000 0.627 1.048) 1.221 7.658 ( 0.000 3.226 0.375) 3.248 7.672 ( 0.000 -2.011 -0.985) 2.239 7.943 ( 0.000 0.905 3.771) 3.878 8.006 ( 0.000 0.647 6.508) 6.540 8.074 ( 0.000 0.410 4.900) 4.918 8.077 ( 0.000 5.338 0.926) 5.418 8.201 ( 0.000 7.264 -0.223) 7.267 8.206 ( 0.000 2.320 -0.748) 2.438 8.627 ( 0.000 1.271 6.483) 6.606 8.632 ( 0.000 -10.074 10.029) 14.215 9.284 ( 0.000 -3.026 0.312) 3.042 9.430 ( 0.000 -3.546 -4.357) 5.617 9.550 ( 0.000 -0.556 4.820) 4.852 9.719 ( 0.000 -1.219 -1.997) 2.340 10.111 ( 0.000 0.059 2.441) 2.442 10.153 ( 0.000 -1.072 0.385) 1.139 10.458 ( 0.000 -3.812 1.190) 3.993 10.554 ( 0.000 -5.411 -6.073) 8.134 10.603 ( 0.000 -6.019 0.050) 6.019 10.900 ( 0.000 -7.358 1.492) 7.508 10.938 ( 0.000 -10.271 -5.421) 11.614 11.011 ( 0.000 -8.776 -10.971) 14.049 17.419 ( 0.000 -2.643 7.943) 8.371 17.433 ( 0.000 -6.415 8.746) 10.846 17.651 ( 0.000 -8.410 7.927) 11.557 17.779 ( 0.000 -11.821 4.327) 12.588 18.085 ( 0.000 12.816 2.438) 13.045 18.223 ( 0.000 5.870 -3.656) 6.915 18.336 ( 0.000 3.176 2.428) 3.998 18.359 ( 0.000 12.230 17.390) 21.260 18.393 ( 0.000 13.659 -0.597) 13.672 18.467 ( 0.000 3.412 1.086) 3.581 18.478 ( 0.000 10.576 0.990) 10.622 19.075 ( 0.000 18.792 -11.265) 21.910 20.004 ( 0.000 0.088 -0.505) 0.513 20.021 ( 0.000 -0.096 -4.503) 4.504 20.267 ( 0.000 -1.649 -1.230) 2.058 20.612 ( 0.000 -3.440 0.019) 3.440 20.700 ( 0.000 -2.801 6.690) 7.253 20.838 ( 0.000 -5.873 1.201) 5.994 20.849 ( 0.000 -6.448 1.040) 6.531 20.856 ( 0.000 -2.080 -11.289) 11.479 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.33 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 11.391 3.103 9.398) 15.090 1.023 ( 6.714 4.404 13.587) 15.782 1.093 ( -6.180 -0.612 4.796) 7.847 1.213 ( -6.316 2.940 7.080) 9.933 1.256 ( -1.889 5.516 0.504) 5.852 1.362 ( -6.443 2.650 -1.243) 7.076 1.580 ( 2.083 4.151 2.734) 5.389 1.609 ( -0.126 3.406 0.520) 3.448 1.795 ( 2.278 2.226 6.541) 7.275 1.845 ( -1.440 4.074 3.660) 5.663 1.892 ( 2.704 1.144 1.382) 3.245 1.936 ( -1.118 3.108 2.138) 3.934 2.029 ( 2.642 -2.253 8.139) 8.849 2.079 ( -0.989 -1.937 5.279) 5.710 2.194 ( 1.047 5.887 3.741) 7.053 2.237 ( -3.124 5.636 6.690) 9.289 2.279 ( 4.793 0.128 3.294) 5.817 2.351 ( 1.621 -4.887 0.617) 5.186 2.487 ( -0.331 -1.255 -6.134) 6.270 2.526 ( -1.661 -2.532 -7.187) 7.799 2.611 ( 1.262 2.292 3.806) 4.619 2.630 ( -0.277 -5.805 0.583) 5.841 2.670 ( -2.024 3.870 0.106) 4.369 2.703 ( -4.926 -4.612 -0.072) 6.749 2.762 ( 2.007 -0.995 0.154) 2.246 2.816 ( -1.787 -3.576 -3.050) 5.029 2.892 ( 0.747 -6.065 4.666) 7.689 2.927 ( -1.596 -8.572 5.670) 10.401 3.052 ( 1.696 2.168 -6.857) 7.389 3.062 ( 0.704 -2.246 -4.185) 4.802 3.187 ( -1.228 -0.846 0.942) 1.764 3.226 ( -3.625 3.249 -4.184) 6.419 3.447 ( 2.843 3.325 1.186) 4.532 3.467 ( 1.409 3.572 1.597) 4.159 3.548 ( 3.167 5.045 3.636) 6.978 3.615 ( -2.134 3.109 2.405) 4.473 3.703 ( -0.361 6.204 1.917) 6.504 3.704 ( -0.419 5.435 2.132) 5.853 3.954 ( 1.968 -0.200 -8.033) 8.273 3.969 ( 0.243 0.242 -9.585) 9.591 4.163 ( 3.403 -2.950 -1.062) 4.627 4.227 ( -1.284 -3.488 -3.203) 4.907 4.325 ( 0.748 -3.752 -0.790) 3.907 4.354 ( -1.401 -4.058 -2.686) 5.064 4.608 ( 1.836 4.236 0.267) 4.624 4.639 ( -0.022 3.209 1.030) 3.370 4.688 ( 1.586 0.572 -2.929) 3.380 4.751 ( -2.753 0.841 -3.102) 4.232 4.965 ( 0.991 -1.726 -4.100) 4.557 5.001 ( -1.925 -2.241 -4.210) 5.143 5.117 ( 2.298 -4.246 -3.037) 5.704 5.174 ( -2.290 -4.439 -4.418) 6.669 5.356 ( 0.556 7.988 0.755) 8.043 5.402 ( -3.314 8.037 1.255) 8.783 5.439 ( 1.784 8.828 -2.931) 9.471 5.511 ( -4.443 9.328 -4.012) 11.083 5.745 ( 3.238 5.419 0.437) 6.328 5.789 ( -0.227 8.033 -1.031) 8.102 5.956 ( 3.944 6.878 -1.833) 8.138 6.033 ( -2.281 8.064 -4.469) 9.498 7.126 ( 0.122 1.362 4.922) 5.108 7.129 ( -0.083 0.859 5.032) 5.105 7.353 ( 0.715 0.346 -2.496) 2.619 7.374 ( -0.978 1.116 -3.537) 3.836 7.611 ( 0.806 0.215 0.726) 1.106 7.630 ( 0.095 1.593 0.759) 1.767 7.639 ( -0.533 0.483 -0.135) 0.732 7.660 ( -1.201 0.678 -0.726) 1.558 7.963 ( 1.602 1.776 3.105) 3.920 8.001 ( -1.394 2.351 1.776) 3.259 8.105 ( 3.831 0.847 8.089) 8.990 8.125 ( 3.115 3.779 3.290) 5.900 8.159 ( -0.583 3.286 1.722) 3.756 8.290 ( -0.117 4.673 3.042) 5.577 8.424 ( -5.457 -4.432 12.261) 14.133 8.549 ( -7.728 -0.241 4.790) 9.095 9.315 ( 2.766 -2.170 -1.462) 3.807 9.389 ( -2.996 -2.671 -3.726) 5.477 9.610 ( 4.058 -1.457 4.021) 5.896 9.698 ( -2.994 -1.961 0.666) 3.640 10.220 ( 8.363 -1.038 2.901) 8.912 10.397 ( -4.539 -2.657 2.445) 5.800 10.445 ( 17.059 -7.279 -8.382) 20.353 10.569 ( 1.653 -5.816 -5.147) 7.940 10.581 ( -1.046 -6.286 -2.349) 6.792 10.822 ( -9.723 -11.621 -11.450) 18.992 10.925 ( 0.277 -7.099 -1.479) 7.257 10.959 ( -2.519 -6.769 -3.005) 7.823 17.440 ( 1.426 -5.306 8.775) 10.353 17.452 ( 0.692 -7.129 8.686) 11.258 17.684 ( 2.618 -8.862 7.554) 11.935 17.750 ( -2.464 -10.786 5.865) 12.522 18.140 ( 3.979 13.417 0.172) 13.995 18.199 ( -1.462 8.363 -1.957) 8.713 18.348 ( 1.901 11.899 10.912) 16.257 18.380 ( 2.717 2.605 1.167) 3.940 18.430 ( 0.102 7.288 1.646) 7.472 18.443 ( -2.818 8.798 1.086) 9.302 18.464 ( 2.314 13.075 2.764) 13.563 18.725 ( -19.885 20.959 1.065) 28.910 19.995 ( 3.469 -0.203 1.978) 3.998 20.083 ( -2.516 -1.019 4.148) 4.957 20.440 ( 10.732 -2.405 -13.599) 17.490 20.587 ( -2.568 -3.490 -3.906) 5.833 20.718 ( 1.993 -2.481 3.706) 4.885 20.799 ( -3.920 -2.521 -6.891) 8.319 20.848 ( 0.592 -6.017 1.014) 6.130 20.856 ( -0.077 -5.896 -0.185) 5.899 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 12.852 6.830) 14.554 1.066 ( 0.000 8.783 8.824) 12.450 1.170 ( 0.000 2.933 -1.027) 3.107 1.379 ( 0.000 6.408 7.470) 9.842 1.409 ( 0.000 3.179 1.027) 3.341 1.486 ( 0.000 3.235 -3.311) 4.629 1.583 ( 0.000 -2.670 -8.270) 8.690 1.599 ( 0.000 0.071 0.772) 0.775 1.804 ( 0.000 -4.119 2.726) 4.940 1.851 ( 0.000 5.440 0.794) 5.498 1.885 ( 0.000 -5.429 -1.152) 5.550 1.930 ( 0.000 -0.405 8.687) 8.697 2.056 ( 0.000 0.427 -1.431) 1.494 2.155 ( 0.000 -3.906 5.772) 6.969 2.214 ( 0.000 7.502 4.810) 8.912 2.226 ( 0.000 6.024 -0.107) 6.025 2.342 ( 0.000 4.212 3.256) 5.324 2.383 ( 0.000 -7.186 2.224) 7.522 2.396 ( 0.000 -6.880 -1.867) 7.129 2.451 ( 0.000 5.222 -1.673) 5.484 2.538 ( 0.000 -9.337 4.034) 10.171 2.577 ( 0.000 -6.798 3.803) 7.789 2.663 ( 0.000 -0.004 2.886) 2.886 2.694 ( 0.000 -5.464 -1.071) 5.568 2.717 ( 0.000 -3.664 -1.431) 3.934 2.729 ( 0.000 -6.807 3.980) 7.885 2.843 ( 0.000 5.293 5.789) 7.844 2.846 ( 0.000 4.372 3.763) 5.768 3.040 ( 0.000 3.546 -0.779) 3.631 3.104 ( 0.000 0.969 -3.199) 3.343 3.283 ( 0.000 6.296 -4.894) 7.974 3.338 ( 0.000 2.701 -2.669) 3.797 3.497 ( 0.000 4.140 3.842) 5.648 3.500 ( 0.000 3.842 4.782) 6.134 3.668 ( 0.000 8.879 1.290) 8.972 3.669 ( 0.000 -0.470 8.660) 8.673 3.766 ( 0.000 5.023 -1.470) 5.233 3.834 ( 0.000 4.359 -2.072) 4.826 3.947 ( 0.000 2.699 -3.682) 4.565 3.983 ( 0.000 1.086 -8.699) 8.766 4.074 ( 0.000 -2.405 -1.102) 2.646 4.172 ( 0.000 -3.566 -5.192) 6.299 4.228 ( 0.000 -4.659 -1.411) 4.868 4.254 ( 0.000 -7.055 -5.006) 8.651 4.673 ( 0.000 -0.053 -1.522) 1.523 4.710 ( 0.000 4.612 -0.178) 4.615 4.713 ( 0.000 5.885 -1.360) 6.040 4.795 ( 0.000 1.266 -3.136) 3.382 4.925 ( 0.000 -2.256 -0.605) 2.336 4.967 ( 0.000 -5.106 -0.074) 5.107 4.999 ( 0.000 -1.757 -6.231) 6.474 5.088 ( 0.000 -7.044 -4.953) 8.612 5.545 ( 0.000 10.670 1.289) 10.747 5.618 ( 0.000 10.890 -2.086) 11.088 5.633 ( 0.000 8.945 2.720) 9.349 5.765 ( 0.000 7.049 -2.443) 7.461 5.828 ( 0.000 9.761 0.631) 9.782 5.962 ( 0.000 3.543 4.060) 5.388 6.031 ( 0.000 10.492 -9.481) 14.141 6.219 ( 0.000 6.957 -8.732) 11.164 7.161 ( 0.000 2.851 7.944) 8.440 7.172 ( 0.000 3.226 7.801) 8.441 7.347 ( 0.000 0.125 4.200) 4.202 7.428 ( 0.000 2.046 -0.655) 2.148 7.615 ( 0.000 1.101 0.560) 1.235 7.647 ( 0.000 1.782 -1.424) 2.281 7.656 ( 0.000 0.716 -0.478) 0.861 7.737 ( 0.000 4.355 -2.736) 5.143 7.926 ( 0.000 -2.692 8.153) 8.586 8.007 ( 0.000 -0.516 8.204) 8.220 8.079 ( 0.000 -0.860 7.186) 7.238 8.221 ( 0.000 6.168 -2.471) 6.645 8.275 ( 0.000 -3.629 4.989) 6.170 8.291 ( 0.000 6.493 -5.598) 8.573 8.487 ( 0.000 2.277 2.502) 3.383 8.674 ( 0.000 3.258 0.142) 3.261 9.234 ( 0.000 -1.656 -1.449) 2.200 9.342 ( 0.000 -4.712 -5.004) 6.873 9.536 ( 0.000 -0.854 4.339) 4.422 9.682 ( 0.000 -2.604 -1.559) 3.035 10.111 ( 0.000 -0.128 1.521) 1.527 10.133 ( 0.000 -0.756 0.349) 0.832 10.353 ( 0.000 -6.746 -1.687) 6.954 10.403 ( 0.000 -9.328 -5.258) 10.708 10.453 ( 0.000 -8.236 0.387) 8.245 10.675 ( 0.000 -14.394 -6.790) 15.915 10.716 ( 0.000 -10.491 1.182) 10.558 10.813 ( 0.000 -11.014 -4.347) 11.841 17.331 ( 0.000 -3.466 7.136) 7.933 17.369 ( 0.000 -2.154 4.993) 5.438 17.498 ( 0.000 -6.589 5.340) 8.481 17.564 ( 0.000 -9.491 2.208) 9.744 18.362 ( 0.000 7.219 3.984) 8.245 18.391 ( 0.000 10.629 5.455) 11.947 18.416 ( 0.000 10.753 5.279) 11.978 18.529 ( 0.000 4.369 6.480) 7.815 18.585 ( 0.000 10.371 17.653) 20.474 18.745 ( 0.000 18.751 -6.800) 19.946 18.763 ( 0.000 17.883 -3.298) 18.185 19.407 ( 0.000 13.714 -17.404) 22.158 19.996 ( 0.000 -1.112 -2.065) 2.346 20.011 ( 0.000 -1.125 -5.109) 5.231 20.205 ( 0.000 -5.136 -2.992) 5.944 20.508 ( 0.000 -7.120 -2.952) 7.708 20.633 ( 0.000 -3.597 5.815) 6.838 20.695 ( 0.000 -7.940 3.971) 8.877 20.699 ( 0.000 -7.428 4.429) 8.648 20.788 ( 0.000 -4.851 -8.756) 10.010 ======================= Grid point 61 (26/40) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 5.475 9.384 6.733) 12.782 1.119 ( -3.873 3.990 2.637) 6.155 1.148 ( 5.183 8.260 9.123) 13.353 1.307 ( -6.324 6.998 7.735) 12.199 1.366 ( -0.685 5.504 -1.719) 5.807 1.411 ( -3.724 2.732 -2.131) 5.086 1.593 ( 2.115 -0.395 -8.981) 9.235 1.637 ( -0.462 1.178 -5.562) 5.704 1.846 ( 3.208 -4.705 2.876) 6.380 1.881 ( 1.167 2.193 2.034) 3.211 1.901 ( 0.482 -4.751 2.255) 5.281 1.917 ( -1.157 -0.653 8.342) 8.447 2.049 ( 1.561 -0.539 0.160) 1.659 2.126 ( -3.385 0.961 3.673) 5.087 2.254 ( 2.385 3.599 2.140) 4.819 2.266 ( 1.851 4.385 -0.365) 4.774 2.355 ( 1.446 1.540 3.138) 3.783 2.388 ( -0.173 -4.617 0.623) 4.662 2.397 ( 1.464 0.072 1.339) 1.985 2.475 ( 1.518 -2.072 -2.869) 3.851 2.498 ( -2.786 -5.458 4.732) 7.742 2.573 ( -3.356 -5.235 2.232) 6.607 2.631 ( 0.445 -3.300 1.241) 3.554 2.673 ( -0.856 -6.093 1.802) 6.411 2.705 ( -0.682 -5.190 4.121) 6.662 2.723 ( -0.980 -3.998 0.710) 4.178 2.811 ( 0.029 4.950 4.815) 6.906 2.841 ( -1.615 4.349 4.845) 6.708 3.057 ( 1.316 3.252 0.369) 3.528 3.090 ( -1.192 1.281 -0.097) 1.753 3.292 ( 1.486 7.511 -5.995) 9.725 3.338 ( -1.382 4.638 -6.343) 7.978 3.486 ( 0.790 1.573 6.158) 6.405 3.511 ( -0.581 3.559 4.718) 5.938 3.668 ( 0.903 2.517 6.471) 7.002 3.684 ( -0.012 4.539 4.868) 6.656 3.797 ( 1.986 6.244 -2.249) 6.928 3.831 ( -0.679 5.528 -2.186) 5.983 3.965 ( 1.213 1.217 -6.225) 6.458 3.983 ( -0.216 0.815 -8.240) 8.283 4.102 ( 2.253 -3.013 -2.156) 4.336 4.153 ( -1.675 -3.801 -4.336) 6.004 4.238 ( 0.646 -4.801 -2.811) 5.601 4.250 ( -0.361 -6.016 -4.402) 7.463 4.672 ( 0.194 0.343 -1.694) 1.739 4.687 ( -0.948 2.288 -1.477) 2.884 4.745 ( 1.545 5.003 -0.761) 5.292 4.779 ( -1.267 2.716 -1.983) 3.594 4.930 ( 0.526 -2.017 -1.063) 2.340 4.950 ( -1.027 -2.556 -1.354) 3.070 5.023 ( 1.597 -4.755 -4.644) 6.835 5.064 ( -1.751 -6.453 -4.668) 8.155 5.548 ( 0.672 10.758 1.537) 10.888 5.588 ( -2.585 10.080 2.037) 10.604 5.641 ( 2.012 10.836 -2.677) 11.342 5.712 ( -3.775 9.904 -3.705) 11.228 5.869 ( 2.809 6.881 2.623) 7.881 5.923 ( -1.844 5.597 2.960) 6.595 6.123 ( 4.629 7.854 -8.215) 12.272 6.200 ( -1.902 7.157 -8.596) 11.346 7.163 ( 0.205 2.895 7.957) 8.470 7.169 ( -0.219 3.089 7.886) 8.472 7.364 ( 1.411 0.669 2.802) 3.208 7.404 ( -1.763 1.605 0.416) 2.420 7.619 ( 0.410 0.871 0.203) 0.984 7.636 ( -0.988 0.540 -0.344) 1.178 7.675 ( 1.749 2.868 -1.695) 3.763 7.717 ( -1.592 3.765 -2.364) 4.722 7.963 ( 2.688 -2.278 7.927) 8.675 8.012 ( -0.854 -1.363 7.204) 7.381 8.098 ( 2.798 -2.005 9.124) 9.752 8.191 ( -3.902 -4.047 7.281) 9.199 8.255 ( 2.134 8.866 -4.091) 9.994 8.332 ( -2.846 1.511 1.585) 3.591 8.453 ( 3.225 9.537 -3.353) 10.611 8.594 ( -6.253 4.605 -1.419) 7.895 9.265 ( 2.359 -2.397 -2.125) 3.978 9.320 ( -1.892 -3.815 -3.896) 5.771 9.572 ( 2.812 -2.457 3.244) 4.946 9.645 ( -3.003 -3.437 0.338) 4.577 10.194 ( 6.276 -1.490 1.534) 6.631 10.293 ( 8.585 -7.133 -2.461) 11.430 10.331 ( -0.448 -3.987 -0.241) 4.019 10.414 ( 0.378 -8.983 -3.570) 9.674 10.421 ( -1.171 -9.322 -3.191) 9.922 10.566 ( -8.470 -12.472 -6.613) 16.463 10.744 ( 1.410 -10.636 -0.901) 10.766 10.783 ( -1.941 -10.480 -2.565) 10.963 17.342 ( 0.843 -3.467 6.870) 7.741 17.361 ( -0.644 -2.846 5.875) 6.560 17.516 ( 1.383 -7.411 4.328) 8.693 17.549 ( -1.212 -8.900 2.826) 9.416 18.377 ( 1.799 8.781 7.105) 11.438 18.422 ( -0.243 11.608 7.830) 14.004 18.447 ( 2.185 4.970 6.809) 8.708 18.504 ( -2.051 4.119 6.396) 7.879 18.609 ( 4.334 14.731 5.690) 16.376 18.723 ( -3.562 17.246 -2.514) 17.788 18.822 ( 7.149 19.319 -5.591) 21.345 19.120 ( -17.477 17.772 -9.924) 26.829 19.982 ( 2.535 -1.217 0.194) 2.819 20.049 ( -2.015 -2.509 2.085) 3.834 20.357 ( 8.732 -6.370 -11.910) 16.083 20.483 ( -2.530 -7.197 -5.746) 9.551 20.651 ( 1.730 -4.282 3.467) 5.775 20.691 ( -0.811 -7.599 3.123) 8.255 20.708 ( 0.897 -6.945 3.431) 7.798 20.751 ( -2.692 -4.678 -4.907) 7.295 ======================= Grid point 63 (27/40) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 12.703 2.557) 12.958 1.240 ( 0.000 6.814 1.462) 6.969 1.296 ( 0.000 10.753 2.139) 10.964 1.469 ( 0.000 2.816 2.984) 4.103 1.504 ( 0.000 6.272 0.456) 6.289 1.547 ( 0.000 -1.933 -5.021) 5.380 1.601 ( 0.000 5.718 1.678) 5.959 1.614 ( 0.000 0.432 4.151) 4.174 1.708 ( 0.000 -1.804 1.843) 2.579 1.746 ( 0.000 -6.848 -2.144) 7.176 1.908 ( 0.000 0.884 -4.436) 4.524 1.925 ( 0.000 0.482 3.588) 3.620 2.014 ( 0.000 -6.310 -4.498) 7.749 2.025 ( 0.000 -6.917 2.066) 7.219 2.185 ( 0.000 -6.989 1.005) 7.061 2.188 ( 0.000 -7.445 3.097) 8.063 2.244 ( 0.000 -5.311 -4.821) 7.173 2.286 ( 0.000 -9.239 1.540) 9.366 2.288 ( 0.000 -5.868 -0.995) 5.952 2.357 ( 0.000 -9.472 -3.621) 10.140 2.561 ( 0.000 8.070 4.142) 9.071 2.597 ( 0.000 4.657 3.259) 5.684 2.622 ( 0.000 -0.142 0.391) 0.416 2.657 ( 0.000 -1.719 -3.325) 3.743 2.718 ( 0.000 8.155 8.832) 12.021 2.838 ( 0.000 8.607 4.059) 9.517 2.916 ( 0.000 2.224 6.189) 6.576 2.955 ( 0.000 3.251 3.025) 4.440 3.110 ( 0.000 2.347 8.909) 9.213 3.135 ( 0.000 5.356 5.074) 7.378 3.341 ( 0.000 -2.655 5.249) 5.882 3.354 ( 0.000 -2.382 0.189) 2.390 3.578 ( 0.000 5.815 4.508) 7.357 3.601 ( 0.000 6.007 0.029) 6.007 3.697 ( 0.000 4.072 2.596) 4.830 3.784 ( 0.000 2.216 -0.151) 2.221 3.877 ( 0.000 5.199 -3.270) 6.142 3.923 ( 0.000 4.853 -2.624) 5.517 3.972 ( 0.000 -0.279 -5.433) 5.440 3.985 ( 0.000 -1.266 -6.958) 7.073 4.040 ( 0.000 -1.399 0.574) 1.512 4.102 ( 0.000 -3.035 -5.392) 6.188 4.121 ( 0.000 -5.395 -9.127) 10.602 4.139 ( 0.000 -4.483 -4.156) 6.113 4.695 ( 0.000 2.693 -2.439) 3.634 4.741 ( 0.000 -0.909 -3.581) 3.694 4.790 ( 0.000 0.701 -1.630) 1.774 4.833 ( 0.000 -1.745 2.790) 3.291 4.862 ( 0.000 1.668 1.191) 2.050 4.946 ( 0.000 -5.512 -4.931) 7.396 4.948 ( 0.000 0.713 -1.810) 1.945 4.968 ( 0.000 -1.690 -6.393) 6.612 5.741 ( 0.000 8.533 2.072) 8.781 5.788 ( 0.000 6.338 2.824) 6.939 5.816 ( 0.000 8.004 -1.397) 8.125 5.854 ( 0.000 2.287 1.009) 2.500 6.027 ( 0.000 8.988 -1.044) 9.048 6.037 ( 0.000 4.689 3.170) 5.660 6.161 ( 0.000 2.836 -7.124) 7.668 6.280 ( 0.000 -1.379 -8.350) 8.463 7.246 ( 0.000 5.650 10.904) 12.281 7.249 ( 0.000 4.271 10.856) 11.666 7.347 ( 0.000 -0.258 9.072) 9.076 7.443 ( 0.000 -1.201 4.631) 4.784 7.648 ( 0.000 2.405 1.862) 3.042 7.692 ( 0.000 2.721 -1.457) 3.086 7.704 ( 0.000 3.794 1.742) 4.175 7.791 ( 0.000 -1.145 3.786) 3.955 7.881 ( 0.000 0.619 1.552) 1.671 7.973 ( 0.000 -3.479 5.139) 6.205 8.019 ( 0.000 -4.841 5.895) 7.628 8.054 ( 0.000 -9.200 7.080) 11.609 8.436 ( 0.000 10.442 -7.496) 12.854 8.447 ( 0.000 8.565 -7.729) 11.537 8.596 ( 0.000 4.173 -5.512) 6.914 8.714 ( 0.000 -0.724 -5.840) 5.885 9.231 ( 0.000 1.593 -2.000) 2.557 9.278 ( 0.000 -1.171 -3.683) 3.865 9.516 ( 0.000 -0.903 2.328) 2.497 9.614 ( 0.000 -4.300 -1.840) 4.677 10.102 ( 0.000 -0.835 0.276) 0.879 10.125 ( 0.000 -0.271 -0.589) 0.649 10.212 ( 0.000 -6.167 -3.713) 7.199 10.241 ( 0.000 -5.608 -3.892) 6.826 10.326 ( 0.000 -4.052 0.572) 4.092 10.425 ( 0.000 -10.441 -3.964) 11.168 10.528 ( 0.000 -7.498 1.218) 7.597 10.602 ( 0.000 -9.720 -2.124) 9.950 17.297 ( 0.000 -0.104 4.318) 4.319 17.340 ( 0.000 -0.723 2.699) 2.794 17.398 ( 0.000 -3.689 2.846) 4.659 17.413 ( 0.000 -5.883 1.496) 6.070 18.477 ( 0.000 4.104 11.212) 11.940 18.478 ( 0.000 3.276 12.843) 13.254 18.615 ( 0.000 4.108 13.515) 14.126 18.644 ( 0.000 5.221 19.196) 19.893 18.833 ( 0.000 15.490 -1.333) 15.548 19.060 ( 0.000 10.687 -11.839) 15.949 19.149 ( 0.000 20.410 -9.028) 22.317 19.598 ( 0.000 5.015 -20.506) 21.110 19.967 ( 0.000 -1.724 -4.909) 5.203 19.973 ( 0.000 -2.750 -5.561) 6.204 20.065 ( 0.000 -6.850 -0.262) 6.855 20.334 ( 0.000 -10.512 -6.694) 12.462 20.572 ( 0.000 -2.415 5.023) 5.574 20.574 ( 0.000 -3.709 5.575) 6.696 20.590 ( 0.000 -3.136 5.972) 6.745 20.676 ( 0.000 -5.928 -2.739) 6.530 ======================= Grid point 64 (28/40) ======================= q-point: ( 0.33 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 1.809 11.013 2.662) 11.473 1.238 ( -1.280 7.782 1.251) 7.986 1.341 ( 4.250 9.859 4.341) 11.580 1.442 ( -2.354 3.276 1.241) 4.221 1.469 ( -1.439 3.725 0.546) 4.031 1.491 ( -4.453 8.247 3.285) 9.931 1.611 ( 4.432 1.595 -6.558) 8.074 1.702 ( -1.484 0.238 -3.396) 3.714 1.720 ( 3.827 -1.008 2.211) 4.533 1.764 ( 0.126 -5.862 1.023) 5.952 1.881 ( -0.279 -2.825 0.518) 2.886 1.918 ( -1.875 -0.141 3.229) 3.737 2.001 ( 2.368 -2.949 -2.270) 4.411 2.061 ( -0.632 -5.391 1.812) 5.723 2.213 ( 2.623 -8.865 0.687) 9.270 2.222 ( 1.392 -7.741 2.514) 8.257 2.228 ( -0.380 -6.523 -3.926) 7.623 2.266 ( -0.773 -8.660 0.917) 8.743 2.278 ( -0.887 -8.108 -0.637) 8.181 2.324 ( -2.727 -9.003 -5.374) 10.834 2.561 ( 0.631 5.766 2.139) 6.182 2.591 ( -1.326 2.186 0.755) 2.666 2.610 ( 0.013 2.228 1.460) 2.664 2.632 ( -1.667 -0.058 -0.964) 1.927 2.746 ( 2.142 8.587 7.343) 11.500 2.801 ( -2.369 8.619 5.960) 10.743 2.921 ( 0.339 3.802 3.967) 5.505 2.939 ( -1.057 3.658 3.823) 5.396 3.122 ( 0.911 3.070 9.113) 9.659 3.137 ( -0.146 4.514 7.412) 8.680 3.344 ( 0.118 -3.066 3.502) 4.656 3.349 ( -0.297 -3.354 1.790) 3.813 3.573 ( 1.459 7.545 2.513) 8.086 3.626 ( -1.719 7.125 0.761) 7.368 3.704 ( 2.389 2.564 2.832) 4.506 3.760 ( -1.797 2.448 0.994) 3.195 3.909 ( 1.708 3.569 -4.135) 5.723 3.929 ( 0.032 3.652 -3.183) 4.845 3.982 ( 0.695 0.461 -5.142) 5.209 3.989 ( 0.187 0.402 -4.942) 4.962 4.046 ( 0.590 -3.063 -2.724) 4.141 4.072 ( -1.569 -3.823 -6.594) 7.782 4.142 ( 0.852 -4.423 -6.539) 7.940 4.148 ( 0.360 -4.350 -4.846) 6.522 4.695 ( 0.141 2.687 -2.566) 3.719 4.711 ( -1.302 1.154 -2.720) 3.229 4.827 ( 1.063 3.497 0.060) 3.655 4.841 ( 0.246 -0.633 0.601) 0.906 4.860 ( 1.386 -2.573 -0.275) 2.935 4.921 ( -2.340 -1.849 -3.754) 4.794 4.943 ( -0.123 -3.775 -3.667) 5.264 4.951 ( -0.854 -2.624 -4.382) 5.178 5.745 ( 0.466 8.499 2.274) 8.810 5.767 ( -1.290 7.504 2.580) 8.040 5.828 ( 0.926 6.794 -1.411) 7.000 5.850 ( -0.674 3.577 -0.440) 3.667 6.021 ( 0.018 8.243 0.773) 8.280 6.029 ( -0.412 6.177 2.783) 6.788 6.211 ( 3.027 0.812 -7.349) 7.989 6.265 ( -1.443 -0.945 -8.014) 8.198 7.245 ( 0.073 5.013 10.993) 12.082 7.249 ( -0.144 5.000 10.882) 11.977 7.370 ( 1.820 -0.463 7.765) 7.988 7.417 ( -1.935 -0.874 5.563) 5.954 7.652 ( 0.395 2.610 1.387) 2.982 7.670 ( -1.089 2.883 0.515) 3.125 7.737 ( 1.969 2.917 0.511) 3.556 7.778 ( -1.254 0.970 1.962) 2.522 7.901 ( 1.818 -2.088 3.754) 4.664 7.952 ( -1.964 -4.302 5.347) 7.138 8.025 ( 0.732 -4.895 5.782) 7.611 8.045 ( -0.736 -7.230 6.430) 9.704 8.445 ( 0.865 9.773 -7.196) 12.167 8.459 ( 0.134 8.337 -6.962) 10.862 8.610 ( 1.718 4.555 -6.200) 7.883 8.674 ( -3.005 1.504 -6.191) 7.045 9.251 ( 1.624 1.750 -2.024) 3.130 9.282 ( -0.411 1.262 -3.237) 3.499 9.506 ( 0.335 -4.448 1.457) 4.693 9.559 ( -3.568 -5.527 -0.902) 6.640 10.158 ( 3.282 -2.374 -0.264) 4.060 10.184 ( 2.075 -3.567 -1.436) 4.369 10.224 ( 2.033 -6.197 -3.944) 7.622 10.248 ( 0.290 -6.317 -3.574) 7.264 10.316 ( -0.017 -0.902 0.619) 1.095 10.380 ( -3.723 -5.542 -2.604) 7.167 10.536 ( 0.947 -9.730 -0.140) 9.777 10.574 ( -1.983 -10.098 -1.613) 10.416 17.308 ( 0.829 -0.229 4.100) 4.189 17.329 ( -0.854 -0.498 3.376) 3.518 17.401 ( 0.275 -4.417 2.205) 4.945 17.409 ( -0.345 -5.407 1.647) 5.663 18.509 ( 2.892 4.340 14.275) 15.198 18.518 ( 2.813 3.476 11.993) 12.800 18.583 ( -2.563 3.795 13.660) 14.407 18.598 ( -3.512 4.667 17.306) 18.265 18.924 ( 7.029 16.139 -4.107) 18.077 19.084 ( -5.333 18.249 -7.833) 20.563 19.144 ( 7.104 11.114 -12.556) 18.211 19.389 ( -13.004 8.427 -15.936) 22.228 19.953 ( 1.843 -1.034 -1.620) 2.663 20.001 ( -1.547 -0.938 -0.499) 1.877 20.188 ( 7.193 -10.311 -9.569) 15.800 20.304 ( -2.847 -10.792 -8.169) 13.831 20.567 ( 0.169 -3.042 5.856) 6.601 20.576 ( -0.415 -3.159 5.811) 6.627 20.607 ( 1.575 -3.750 3.282) 5.226 20.651 ( -1.892 -5.108 -0.846) 5.513 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 -0.284 0.143) 0.318 1.339 ( 0.000 0.284 0.143) 0.318 1.456 ( 0.000 -5.036 -0.990) 5.133 1.456 ( 0.000 5.036 -0.990) 5.133 1.533 ( 0.000 -5.082 3.276) 6.046 1.533 ( 0.000 5.082 3.276) 6.046 1.627 ( 0.000 -2.190 5.400) 5.827 1.627 ( 0.000 2.190 5.400) 5.827 1.736 ( 0.000 -4.783 -4.121) 6.313 1.736 ( 0.000 4.783 -4.121) 6.313 1.873 ( 0.000 -2.599 1.796) 3.159 1.873 ( 0.000 2.599 1.796) 3.159 1.951 ( 0.000 -1.053 -2.489) 2.703 1.951 ( 0.000 1.053 -2.489) 2.703 2.112 ( 0.000 -3.183 1.014) 3.340 2.112 ( 0.000 3.183 1.014) 3.340 2.164 ( 0.000 -0.913 0.802) 1.215 2.164 ( 0.000 0.913 0.802) 1.215 2.243 ( 0.000 -2.975 -6.101) 6.788 2.243 ( 0.000 2.975 -6.101) 6.788 2.626 ( 0.000 -0.317 -1.706) 1.735 2.626 ( 0.000 0.317 -1.706) 1.735 2.649 ( 0.000 -0.071 2.872) 2.872 2.649 ( 0.000 0.071 2.872) 2.872 2.898 ( 0.000 -5.904 4.286) 7.296 2.898 ( 0.000 5.904 4.286) 7.296 2.936 ( 0.000 -0.559 5.157) 5.188 2.936 ( 0.000 0.559 5.157) 5.188 3.228 ( 0.000 -3.654 9.512) 10.189 3.228 ( 0.000 3.654 9.512) 10.189 3.254 ( 0.000 -2.214 9.624) 9.875 3.254 ( 0.000 2.214 9.624) 9.875 3.678 ( 0.000 -0.888 -1.846) 2.049 3.678 ( 0.000 0.888 -1.846) 2.049 3.770 ( 0.000 -2.626 -1.388) 2.970 3.770 ( 0.000 2.626 -1.388) 2.970 3.930 ( 0.000 -0.551 -1.699) 1.787 3.930 ( 0.000 0.551 -1.699) 1.787 3.982 ( 0.000 -2.719 -2.642) 3.791 3.982 ( 0.000 2.719 -2.642) 3.791 4.048 ( 0.000 -4.796 -6.035) 7.709 4.048 ( 0.000 4.796 -6.035) 7.709 4.076 ( 0.000 -0.184 -7.302) 7.304 4.076 ( 0.000 0.184 -7.302) 7.304 4.738 ( 0.000 -1.304 -2.795) 3.085 4.738 ( 0.000 1.304 -2.795) 3.085 4.782 ( 0.000 -5.563 -1.792) 5.844 4.782 ( 0.000 5.563 -1.792) 5.844 4.888 ( 0.000 -3.111 0.594) 3.167 4.888 ( 0.000 3.111 0.594) 3.167 4.960 ( 0.000 -0.130 -4.443) 4.445 4.960 ( 0.000 0.130 -4.443) 4.445 5.854 ( 0.000 -2.553 2.272) 3.418 5.854 ( 0.000 2.553 2.272) 3.418 5.873 ( 0.000 -1.890 1.644) 2.505 5.873 ( 0.000 1.890 1.644) 2.505 6.151 ( 0.000 -3.847 -3.534) 5.224 6.151 ( 0.000 3.847 -3.534) 5.224 6.177 ( 0.000 -7.801 -3.378) 8.501 6.177 ( 0.000 7.801 -3.378) 8.501 7.316 ( 0.000 -1.834 11.724) 11.867 7.316 ( 0.000 1.834 11.724) 11.867 7.374 ( 0.000 -5.162 10.362) 11.577 7.374 ( 0.000 5.162 10.362) 11.577 7.714 ( 0.000 -3.987 5.114) 6.485 7.714 ( 0.000 3.987 5.114) 6.485 7.746 ( 0.000 -1.012 3.676) 3.812 7.746 ( 0.000 1.012 3.676) 3.812 7.920 ( 0.000 -0.680 0.834) 1.076 7.920 ( 0.000 0.680 0.834) 1.076 7.949 ( 0.000 -2.377 0.051) 2.377 7.949 ( 0.000 2.377 0.051) 2.377 8.585 ( 0.000 -3.514 -7.778) 8.535 8.585 ( 0.000 3.514 -7.778) 8.535 8.627 ( 0.000 -6.647 -7.746) 10.207 8.627 ( 0.000 6.647 -7.746) 10.207 9.272 ( 0.000 -1.076 -1.954) 2.231 9.272 ( 0.000 1.076 -1.954) 2.231 9.530 ( 0.000 -3.078 -1.358) 3.364 9.530 ( 0.000 3.078 -1.358) 3.364 10.099 ( 0.000 -1.315 -1.208) 1.786 10.099 ( 0.000 1.315 -1.208) 1.786 10.178 ( 0.000 -1.849 -3.630) 4.074 10.178 ( 0.000 1.849 -3.630) 4.074 10.300 ( 0.000 -1.750 -0.528) 1.828 10.300 ( 0.000 1.750 -0.528) 1.828 10.470 ( 0.000 -2.441 0.103) 2.443 10.470 ( 0.000 2.441 0.103) 2.443 17.322 ( 0.000 -2.288 1.928) 2.992 17.322 ( 0.000 2.288 1.928) 2.992 17.352 ( 0.000 -0.783 2.243) 2.376 17.352 ( 0.000 0.783 2.243) 2.376 18.515 ( 0.000 -0.215 14.546) 14.548 18.515 ( 0.000 0.215 14.546) 14.548 18.673 ( 0.000 -1.289 19.202) 19.245 18.673 ( 0.000 1.289 19.202) 19.245 19.086 ( 0.000 -7.774 -8.947) 11.853 19.086 ( 0.000 7.774 -8.947) 11.853 19.513 ( 0.000 -14.348 -17.523) 22.648 19.513 ( 0.000 14.348 -17.523) 22.648 19.923 ( 0.000 -0.936 -3.165) 3.301 19.923 ( 0.000 0.936 -3.165) 3.301 20.119 ( 0.000 -9.855 -5.918) 11.495 20.119 ( 0.000 9.855 -5.918) 11.495 20.545 ( 0.000 -0.205 5.023) 5.028 20.545 ( 0.000 0.205 5.023) 5.028 20.585 ( 0.000 -2.639 3.468) 4.358 20.585 ( 0.000 2.639 3.468) 4.358 ======================= Grid point 68 (30/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 2.011 -2.870 0.032) 3.505 1.359 ( 2.011 2.870 0.032) 3.505 1.423 ( -2.775 -3.496 0.239) 4.470 1.423 ( -2.775 3.496 0.239) 4.470 1.565 ( 2.687 -5.268 2.973) 6.619 1.565 ( 2.687 5.268 2.973) 6.619 1.628 ( -1.506 -3.794 4.092) 5.780 1.628 ( -1.506 3.794 4.092) 5.780 1.775 ( 3.559 -6.489 -2.553) 7.829 1.775 ( 3.559 6.489 -2.553) 7.829 1.859 ( -2.492 -5.481 -3.649) 7.040 1.859 ( -2.492 5.481 -3.649) 7.040 1.980 ( 3.967 -3.934 3.244) 6.461 1.980 ( 3.967 3.934 3.244) 6.461 2.086 ( -3.352 -5.674 4.672) 8.078 2.086 ( -3.352 5.674 4.672) 8.078 2.168 ( 1.169 -2.144 -3.566) 4.322 2.168 ( 1.169 2.144 -3.566) 4.322 2.213 ( -2.242 -3.237 -6.401) 7.515 2.213 ( -2.242 3.237 -6.401) 7.515 2.621 ( -0.156 -0.657 -0.904) 1.128 2.621 ( -0.156 0.657 -0.904) 1.128 2.630 ( -0.987 -0.812 1.322) 1.839 2.630 ( -0.987 0.812 1.322) 1.839 2.910 ( 0.914 -5.198 4.614) 7.010 2.910 ( 0.914 5.198 4.614) 7.010 2.930 ( -0.600 -3.300 5.155) 6.150 2.930 ( -0.600 3.300 5.155) 6.150 3.232 ( 0.395 -2.321 9.514) 9.801 3.232 ( 0.395 2.321 9.514) 9.801 3.245 ( -0.605 -1.345 9.702) 9.813 3.245 ( -0.605 1.345 9.702) 9.813 3.705 ( 1.984 -3.549 -1.433) 4.311 3.705 ( 1.984 3.549 -1.433) 4.311 3.751 ( -1.600 -3.520 -1.223) 4.055 3.751 ( -1.600 3.520 -1.223) 4.055 3.946 ( 1.156 -2.098 -2.317) 3.332 3.946 ( 1.156 2.098 -2.317) 3.332 3.970 ( -0.849 -2.952 -2.840) 4.183 3.970 ( -0.849 2.952 -2.840) 4.183 4.062 ( 0.816 -4.178 -6.204) 7.524 4.062 ( 0.816 4.178 -6.204) 7.524 4.074 ( -0.242 -2.229 -6.852) 7.210 4.074 ( -0.242 2.229 -6.852) 7.210 4.758 ( 1.376 -3.856 -2.759) 4.937 4.758 ( 1.376 3.856 -2.759) 4.937 4.780 ( -0.334 -5.382 -2.115) 5.792 4.780 ( -0.334 5.382 -2.115) 5.792 4.889 ( 0.500 -2.429 -0.418) 2.515 4.889 ( 0.500 2.429 -0.418) 2.515 4.926 ( -2.321 -0.489 -3.229) 4.006 4.926 ( -2.321 0.489 -3.229) 4.006 5.858 ( 0.336 -2.621 2.092) 3.370 5.858 ( 0.336 2.621 2.092) 3.370 5.867 ( -0.405 -2.292 1.779) 2.929 5.867 ( -0.405 2.292 1.779) 2.929 6.162 ( 0.737 -5.470 -3.446) 6.507 6.162 ( 0.737 5.470 -3.446) 6.507 6.175 ( -0.274 -7.267 -3.368) 8.014 6.175 ( -0.274 7.267 -3.368) 8.014 7.330 ( 1.111 -2.880 11.350) 11.762 7.330 ( 1.111 2.880 11.350) 11.762 7.359 ( -1.171 -4.451 10.667) 11.617 7.359 ( -1.171 4.451 10.667) 11.617 7.722 ( 0.659 -4.222 4.770) 6.404 7.722 ( 0.659 4.222 4.770) 6.404 7.739 ( -0.615 -3.302 4.057) 5.267 7.739 ( -0.615 3.302 4.057) 5.267 7.926 ( 0.507 -2.856 0.578) 2.958 7.926 ( 0.507 2.856 0.578) 2.958 7.941 ( -0.625 -3.016 0.193) 3.086 7.941 ( -0.625 3.016 0.193) 3.086 8.597 ( 0.932 -4.128 -7.734) 8.816 8.597 ( 0.932 4.128 -7.734) 8.816 8.618 ( -0.745 -5.717 -7.715) 9.631 8.618 ( -0.745 5.717 -7.715) 9.631 9.323 ( 4.239 -2.262 -1.758) 5.116 9.323 ( 4.239 2.262 -1.758) 5.116 9.448 ( -5.742 -2.907 -1.428) 6.592 9.448 ( -5.742 2.907 -1.428) 6.592 10.138 ( 2.147 -1.491 -2.066) 3.332 10.138 ( 2.147 1.491 -2.066) 3.332 10.171 ( -0.728 -1.819 -3.172) 3.729 10.171 ( -0.728 1.819 -3.172) 3.729 10.341 ( 3.420 -2.009 -0.220) 3.973 10.341 ( 3.420 2.009 -0.220) 3.973 10.429 ( -3.339 -2.322 0.055) 4.067 10.429 ( -3.339 2.322 0.055) 4.067 17.329 ( 0.552 -2.007 1.995) 2.883 17.329 ( 0.552 2.007 1.995) 2.883 17.344 ( -0.627 -1.307 2.152) 2.594 17.344 ( -0.627 1.307 2.152) 2.594 18.553 ( 3.011 -0.284 15.647) 15.937 18.553 ( 3.011 0.284 15.647) 15.937 18.632 ( -3.167 -0.785 17.964) 18.258 18.632 ( -3.167 0.785 17.964) 18.258 19.177 ( 7.300 -7.489 -10.315) 14.689 19.177 ( 7.300 7.489 -10.315) 14.689 19.381 ( -9.096 -9.669 -13.930) 19.243 19.381 ( -9.096 9.669 -13.930) 19.243 20.000 ( 4.755 -6.762 -5.250) 9.793 20.000 ( 4.755 6.762 -5.250) 9.793 20.090 ( -2.614 -9.368 -5.969) 11.412 20.090 ( -2.614 9.368 -5.969) 11.412 20.552 ( 0.668 -1.212 4.732) 4.930 20.552 ( 0.668 1.212 4.732) 4.930 20.573 ( -0.924 -2.189 3.930) 4.592 20.573 ( -0.924 2.189 3.930) 4.592 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 0.000 -11.601) 11.601 0.863 ( 0.000 0.000 11.601) 11.601 1.215 ( 0.000 0.000 -9.613) 9.613 1.215 ( 0.000 0.000 9.613) 9.613 1.465 ( 0.000 0.000 -0.733) 0.733 1.465 ( 0.000 0.000 0.733) 0.733 1.661 ( 0.000 0.000 -0.547) 0.547 1.661 ( 0.000 0.000 0.547) 0.547 1.801 ( 0.000 0.000 -2.592) 2.592 1.801 ( 0.000 0.000 2.592) 2.592 1.930 ( 0.000 0.000 -3.538) 3.538 1.930 ( 0.000 0.000 3.538) 3.538 2.038 ( 0.000 0.000 -6.606) 6.606 2.038 ( 0.000 0.000 6.606) 6.606 2.264 ( 0.000 0.000 -7.283) 7.283 2.264 ( 0.000 0.000 7.283) 7.283 2.355 ( 0.000 0.000 -8.155) 8.155 2.355 ( 0.000 0.000 8.155) 8.155 2.493 ( 0.000 0.000 -8.374) 8.374 2.493 ( 0.000 0.000 8.374) 8.374 2.612 ( 0.000 0.000 -1.107) 1.107 2.612 ( 0.000 0.000 1.107) 1.107 2.692 ( 0.000 0.000 -2.631) 2.631 2.692 ( 0.000 0.000 2.631) 2.631 2.776 ( 0.000 0.000 -6.345) 6.345 2.776 ( 0.000 0.000 6.345) 6.345 2.915 ( 0.000 0.000 -3.584) 3.584 2.915 ( 0.000 0.000 3.584) 3.584 3.126 ( 0.000 0.000 -0.271) 0.271 3.126 ( 0.000 0.000 0.271) 0.271 3.287 ( 0.000 0.000 -3.429) 3.429 3.287 ( 0.000 0.000 3.429) 3.429 3.312 ( 0.000 0.000 -0.119) 0.119 3.312 ( 0.000 0.000 0.119) 0.119 3.623 ( 0.000 0.000 -4.596) 4.596 3.623 ( 0.000 0.000 4.596) 4.596 3.630 ( 0.000 0.000 -3.862) 3.862 3.630 ( 0.000 0.000 3.862) 3.862 3.835 ( 0.000 0.000 -0.130) 0.130 3.835 ( 0.000 0.000 0.130) 0.130 4.192 ( 0.000 0.000 -3.266) 3.266 4.192 ( 0.000 0.000 3.266) 3.266 4.396 ( 0.000 0.000 -0.574) 0.574 4.396 ( 0.000 0.000 0.574) 0.574 4.558 ( 0.000 0.000 -2.351) 2.351 4.558 ( 0.000 0.000 2.351) 2.351 4.704 ( 0.000 0.000 -3.362) 3.362 4.704 ( 0.000 0.000 3.362) 3.362 4.923 ( 0.000 0.000 -2.344) 2.344 4.923 ( 0.000 0.000 2.344) 2.344 5.170 ( 0.000 0.000 -2.704) 2.704 5.170 ( 0.000 0.000 2.704) 2.704 5.290 ( 0.000 0.000 -1.402) 1.402 5.290 ( 0.000 0.000 1.402) 1.402 5.425 ( 0.000 0.000 -3.058) 3.058 5.425 ( 0.000 0.000 3.058) 3.058 5.610 ( 0.000 0.000 -0.778) 0.778 5.610 ( 0.000 0.000 0.778) 0.778 5.922 ( 0.000 0.000 -2.446) 2.446 5.922 ( 0.000 0.000 2.446) 2.446 7.174 ( 0.000 0.000 -1.186) 1.186 7.174 ( 0.000 0.000 1.186) 1.186 7.285 ( 0.000 0.000 -1.500) 1.500 7.285 ( 0.000 0.000 1.500) 1.500 7.624 ( 0.000 0.000 -1.105) 1.105 7.624 ( 0.000 0.000 1.105) 1.105 7.671 ( 0.000 0.000 -1.641) 1.641 7.671 ( 0.000 0.000 1.641) 1.641 7.950 ( 0.000 0.000 -1.332) 1.332 7.950 ( 0.000 0.000 1.332) 1.332 8.111 ( 0.000 0.000 -0.993) 0.993 8.111 ( 0.000 0.000 0.993) 0.993 8.197 ( 0.000 0.000 -2.926) 2.926 8.197 ( 0.000 0.000 2.926) 2.926 8.761 ( 0.000 0.000 -3.900) 3.900 8.761 ( 0.000 0.000 3.900) 3.900 9.382 ( 0.000 0.000 -4.085) 4.085 9.382 ( 0.000 0.000 4.085) 4.085 9.655 ( 0.000 0.000 -4.612) 4.612 9.655 ( 0.000 0.000 4.612) 4.612 10.160 ( 0.000 0.000 -1.337) 1.337 10.160 ( 0.000 0.000 1.337) 1.337 10.524 ( 0.000 0.000 -1.693) 1.693 10.524 ( 0.000 0.000 1.693) 1.693 10.789 ( 0.000 0.000 -11.504) 11.504 10.789 ( 0.000 0.000 11.504) 11.504 11.015 ( 0.000 0.000 -1.959) 1.959 11.015 ( 0.000 0.000 1.959) 1.959 17.589 ( 0.000 0.000 -2.339) 2.339 17.589 ( 0.000 0.000 2.339) 2.339 17.891 ( 0.000 0.000 -6.867) 6.867 17.891 ( 0.000 0.000 6.867) 6.867 18.029 ( 0.000 0.000 -6.651) 6.651 18.029 ( 0.000 0.000 6.651) 6.651 18.280 ( 0.000 0.000 -1.926) 1.926 18.280 ( 0.000 0.000 1.926) 1.926 18.410 ( 0.000 0.000 -1.825) 1.825 18.410 ( 0.000 0.000 1.825) 1.825 18.622 ( 0.000 0.000 -17.864) 17.864 18.622 ( 0.000 0.000 17.864) 17.864 19.976 ( 0.000 0.000 -0.356) 0.356 19.976 ( 0.000 0.000 0.356) 0.356 20.439 ( 0.000 0.000 -13.518) 13.518 20.439 ( 0.000 0.000 13.518) 13.518 20.858 ( 0.000 0.000 -4.889) 4.889 20.858 ( 0.000 0.000 4.889) 4.889 20.862 ( 0.000 0.000 -3.665) 3.665 20.862 ( 0.000 0.000 3.665) 3.665 ======================= Grid point 83 (32/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 10.293 0.000 -7.517) 12.746 1.004 ( 10.293 0.000 7.517) 12.746 1.224 ( 0.517 0.000 -5.062) 5.089 1.224 ( 0.517 0.000 5.062) 5.089 1.314 ( -10.644 0.000 -2.864) 11.023 1.314 ( -10.644 0.000 2.864) 11.023 1.624 ( -1.804 0.000 -0.960) 2.044 1.624 ( -1.804 0.000 0.960) 2.044 1.787 ( -0.663 0.000 -1.663) 1.790 1.787 ( -0.663 0.000 1.663) 1.790 1.972 ( 1.883 0.000 -1.721) 2.551 1.972 ( 1.883 0.000 1.721) 2.551 2.098 ( 3.326 0.000 -4.311) 5.444 2.098 ( 3.326 0.000 4.311) 5.444 2.317 ( 3.763 0.000 -6.552) 7.556 2.317 ( 3.763 0.000 6.552) 7.556 2.323 ( -2.035 0.000 -5.491) 5.856 2.323 ( -2.035 0.000 5.491) 5.856 2.442 ( -3.582 0.000 -7.320) 8.149 2.442 ( -3.582 0.000 7.320) 8.149 2.618 ( 0.321 0.000 -0.835) 0.895 2.618 ( 0.321 0.000 0.835) 0.895 2.730 ( 2.902 0.000 -3.131) 4.269 2.730 ( 2.902 0.000 3.131) 4.269 2.774 ( -0.111 0.000 -3.052) 3.054 2.774 ( -0.111 0.000 3.052) 3.054 2.848 ( -4.324 0.000 -3.931) 5.844 2.848 ( -4.324 0.000 3.931) 5.844 3.142 ( 0.713 0.000 -0.374) 0.805 3.142 ( 0.713 0.000 0.374) 0.805 3.284 ( -0.147 0.000 -1.849) 1.855 3.284 ( -0.147 0.000 1.849) 1.855 3.319 ( 0.363 0.000 -0.207) 0.417 3.319 ( 0.363 0.000 0.207) 0.417 3.618 ( -0.241 0.000 -2.382) 2.394 3.618 ( -0.241 0.000 2.382) 2.394 3.644 ( 0.750 0.000 -2.136) 2.263 3.644 ( 0.750 0.000 2.136) 2.263 3.843 ( 0.347 0.000 -0.352) 0.495 3.843 ( 0.347 0.000 0.352) 0.495 4.213 ( 1.292 0.000 -1.838) 2.246 4.213 ( 1.292 0.000 1.838) 2.246 4.376 ( -1.254 0.000 -0.459) 1.336 4.376 ( -1.254 0.000 0.459) 1.336 4.596 ( 2.849 0.000 -2.259) 3.636 4.596 ( 2.849 0.000 2.259) 3.636 4.674 ( -2.405 0.000 -2.748) 3.651 4.674 ( -2.405 0.000 2.748) 3.651 4.939 ( 0.918 0.000 -1.492) 1.752 4.939 ( 0.918 0.000 1.492) 1.752 5.155 ( -0.849 0.000 -1.622) 1.831 5.155 ( -0.849 0.000 1.622) 1.831 5.295 ( 0.828 0.000 -1.880) 2.054 5.295 ( 0.828 0.000 1.880) 2.054 5.349 ( -3.887 0.000 -2.309) 4.521 5.349 ( -3.887 0.000 2.309) 4.521 5.676 ( 2.802 0.000 -0.022) 2.802 5.676 ( 2.802 0.000 0.022) 2.802 5.917 ( -0.335 0.000 -1.292) 1.335 5.917 ( -0.335 0.000 1.292) 1.335 7.175 ( 0.052 0.000 -0.609) 0.612 7.175 ( 0.052 0.000 0.609) 0.612 7.283 ( -0.110 0.000 -0.766) 0.774 7.283 ( -0.110 0.000 0.766) 0.774 7.628 ( 0.461 0.000 -0.686) 0.827 7.628 ( 0.461 0.000 0.686) 0.827 7.650 ( -1.316 0.000 -1.148) 1.747 7.650 ( -1.316 0.000 1.148) 1.747 7.951 ( 0.074 0.000 -0.673) 0.677 7.951 ( 0.074 0.000 0.673) 0.677 8.110 ( -0.044 0.000 -0.504) 0.506 8.110 ( -0.044 0.000 0.504) 0.506 8.286 ( 6.020 0.000 -2.841) 6.657 8.286 ( 6.020 0.000 2.841) 6.657 8.631 ( -7.993 0.000 -2.393) 8.343 8.631 ( -7.993 0.000 2.393) 8.343 9.350 ( -1.067 0.000 -2.350) 2.581 9.350 ( -1.067 0.000 2.350) 2.581 9.698 ( 1.262 0.000 -2.564) 2.858 9.698 ( 1.262 0.000 2.564) 2.858 10.325 ( 11.967 0.000 -6.061) 13.414 10.325 ( 11.967 0.000 6.061) 13.414 10.540 ( -0.495 0.000 -4.241) 4.270 10.540 ( -0.495 0.000 4.241) 4.270 10.683 ( -7.292 0.000 -7.471) 10.440 10.683 ( -7.292 0.000 7.471) 10.440 11.001 ( -0.784 0.000 -1.029) 1.293 11.001 ( -0.784 0.000 1.029) 1.293 17.652 ( 3.693 0.000 -1.636) 4.039 17.652 ( 3.693 0.000 1.636) 4.039 17.916 ( 2.035 0.000 -6.422) 6.737 17.916 ( 2.035 0.000 6.422) 6.737 17.986 ( -2.832 0.000 -6.257) 6.868 17.986 ( -2.832 0.000 6.257) 6.868 18.322 ( 2.880 0.000 -2.027) 3.521 18.322 ( 2.880 0.000 2.027) 3.521 18.385 ( -2.081 0.000 -1.908) 2.823 18.385 ( -2.081 0.000 1.908) 2.823 18.483 ( -7.445 0.000 -8.305) 11.154 18.483 ( -7.445 0.000 8.305) 11.154 20.103 ( 7.664 0.000 -7.096) 10.445 20.103 ( 7.664 0.000 7.096) 10.445 20.375 ( -4.601 0.000 -10.899) 11.830 20.375 ( -4.601 0.000 10.899) 11.830 20.837 ( -0.591 0.000 -0.581) 0.829 20.837 ( -0.591 0.000 0.581) 0.829 20.884 ( 0.651 0.000 -0.283) 0.710 20.884 ( 0.651 0.000 0.283) 0.710 ======================= Grid point 87 (33/40) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 5.108 -9.808) 11.059 0.914 ( 0.000 5.108 9.808) 11.059 1.270 ( 0.000 4.017 -10.236) 10.996 1.270 ( 0.000 4.017 10.236) 10.996 1.452 ( 0.000 -0.608 -2.580) 2.651 1.452 ( 0.000 -0.608 2.580) 2.651 1.543 ( 0.000 -5.746 -3.376) 6.664 1.543 ( 0.000 -5.746 3.376) 6.664 1.892 ( 0.000 -1.595 -0.575) 1.696 1.892 ( 0.000 -1.595 0.575) 1.696 1.942 ( 0.000 6.738 -3.880) 7.776 1.942 ( 0.000 6.738 3.880) 7.776 2.141 ( 0.000 4.866 -2.253) 5.362 2.141 ( 0.000 4.866 2.253) 5.362 2.212 ( 0.000 0.219 -9.291) 9.293 2.212 ( 0.000 0.219 9.291) 9.293 2.359 ( 0.000 -2.409 -4.950) 5.505 2.359 ( 0.000 -2.409 4.950) 5.505 2.411 ( 0.000 -3.362 -4.157) 5.346 2.411 ( 0.000 -3.362 4.157) 5.346 2.674 ( 0.000 2.766 -0.746) 2.865 2.674 ( 0.000 2.766 0.746) 2.865 2.717 ( 0.000 -3.124 -4.335) 5.344 2.717 ( 0.000 -3.124 4.335) 5.344 2.801 ( 0.000 8.228 -2.474) 8.591 2.801 ( 0.000 8.228 2.474) 8.591 2.877 ( 0.000 -4.983 -3.491) 6.084 2.877 ( 0.000 -4.983 3.491) 6.084 3.095 ( 0.000 -1.808 -9.291) 9.465 3.095 ( 0.000 -1.808 9.291) 9.465 3.136 ( 0.000 -7.585 -7.495) 10.663 3.136 ( 0.000 -7.585 7.495) 10.663 3.451 ( 0.000 9.894 -1.976) 10.090 3.451 ( 0.000 9.894 1.976) 10.090 3.625 ( 0.000 0.142 -4.725) 4.727 3.625 ( 0.000 0.142 4.725) 4.727 3.741 ( 0.000 7.939 -0.915) 7.991 3.741 ( 0.000 7.939 0.915) 7.991 3.829 ( 0.000 -0.487 -0.049) 0.490 3.829 ( 0.000 -0.487 0.049) 0.490 4.162 ( 0.000 -3.022 -3.038) 4.285 4.162 ( 0.000 -3.022 3.038) 4.285 4.339 ( 0.000 -5.368 -0.706) 5.414 4.339 ( 0.000 -5.368 0.706) 5.414 4.603 ( 0.000 4.127 -1.640) 4.441 4.603 ( 0.000 4.127 1.640) 4.441 4.706 ( 0.000 0.094 -3.599) 3.600 4.706 ( 0.000 0.094 3.599) 3.600 4.920 ( 0.000 -0.080 -2.053) 2.054 4.920 ( 0.000 -0.080 2.053) 2.054 5.123 ( 0.000 -4.429 -2.963) 5.328 5.123 ( 0.000 -4.429 2.963) 5.328 5.378 ( 0.000 8.229 -1.596) 8.383 5.378 ( 0.000 8.229 1.596) 8.383 5.513 ( 0.000 8.065 -3.129) 8.651 5.513 ( 0.000 8.065 3.129) 8.651 5.702 ( 0.000 8.371 -1.682) 8.538 5.702 ( 0.000 8.371 1.682) 8.538 5.968 ( 0.000 4.271 -3.757) 5.689 5.968 ( 0.000 4.271 3.757) 5.689 7.196 ( 0.000 2.292 -0.565) 2.361 7.196 ( 0.000 2.292 0.565) 2.361 7.313 ( 0.000 2.760 -1.405) 3.097 7.313 ( 0.000 2.760 1.405) 3.097 7.624 ( 0.000 -0.084 -0.960) 0.964 7.624 ( 0.000 -0.084 0.960) 0.964 7.659 ( 0.000 -0.486 -0.218) 0.533 7.659 ( 0.000 -0.486 0.218) 0.533 8.003 ( 0.000 4.987 -2.142) 5.427 8.003 ( 0.000 4.987 2.142) 5.427 8.162 ( 0.000 4.539 -2.317) 5.096 8.162 ( 0.000 4.539 2.317) 5.096 8.179 ( 0.000 -1.781 -2.527) 3.092 8.179 ( 0.000 -1.781 2.527) 3.092 8.722 ( 0.000 -3.950 -1.280) 4.152 8.722 ( 0.000 -3.950 1.280) 4.152 9.336 ( 0.000 -4.240 -4.318) 6.052 9.336 ( 0.000 -4.240 4.318) 6.052 9.647 ( 0.000 -0.759 -4.480) 4.544 9.647 ( 0.000 -0.759 4.480) 4.544 10.152 ( 0.000 -0.683 -0.999) 1.210 10.152 ( 0.000 -0.683 0.999) 1.210 10.472 ( 0.000 -5.199 -1.491) 5.409 10.472 ( 0.000 -5.199 1.491) 5.409 10.711 ( 0.000 -7.447 -9.893) 12.383 10.711 ( 0.000 -7.447 9.893) 12.383 10.936 ( 0.000 -7.524 -2.011) 7.788 10.936 ( 0.000 -7.524 2.011) 7.788 17.521 ( 0.000 -5.343 -0.763) 5.397 17.521 ( 0.000 -5.343 0.763) 5.397 17.765 ( 0.000 -10.688 -3.737) 11.323 17.765 ( 0.000 -10.688 3.737) 11.323 18.147 ( 0.000 11.473 -3.636) 12.035 18.147 ( 0.000 11.473 3.636) 12.035 18.370 ( 0.000 8.425 -1.507) 8.558 18.370 ( 0.000 8.425 1.507) 8.558 18.479 ( 0.000 6.977 -0.073) 6.977 18.479 ( 0.000 6.977 0.073) 6.977 18.782 ( 0.000 12.548 -18.499) 22.353 18.782 ( 0.000 12.548 18.499) 22.353 19.972 ( 0.000 -0.411 -0.320) 0.521 19.972 ( 0.000 -0.411 0.320) 0.521 20.411 ( 0.000 -3.033 -12.955) 13.306 20.411 ( 0.000 -3.033 12.955) 13.306 20.816 ( 0.000 -4.025 -3.929) 5.625 20.816 ( 0.000 -4.025 3.929) 5.625 20.824 ( 0.000 -3.527 -2.526) 4.338 20.824 ( 0.000 -3.527 2.526) 4.338 ======================= Grid point 89 (34/40) ======================= q-point: ( 0.33 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 7.742 2.265 -6.907) 10.620 1.022 ( 7.742 2.265 6.907) 10.620 1.268 ( -2.637 3.133 -4.723) 6.251 1.268 ( -2.637 3.133 4.723) 6.251 1.336 ( -5.115 2.726 -3.847) 6.957 1.336 ( -5.115 2.726 3.847) 6.957 1.512 ( -1.913 -5.768 -3.257) 6.895 1.512 ( -1.913 -5.768 3.257) 6.895 1.926 ( 1.449 3.990 -2.475) 4.914 1.926 ( 1.449 3.990 2.475) 4.914 1.950 ( 0.440 2.342 -2.634) 3.552 1.950 ( 0.440 2.342 2.634) 3.552 2.185 ( 2.644 4.230 -4.298) 6.584 2.185 ( 2.644 4.230 4.298) 6.584 2.221 ( 0.400 -3.200 -8.420) 9.017 2.221 ( 0.400 -3.200 8.420) 9.017 2.363 ( 0.497 0.287 -3.473) 3.520 2.363 ( 0.497 0.287 3.473) 3.520 2.392 ( -1.483 -2.145 -4.805) 5.467 2.392 ( -1.483 -2.145 4.805) 5.467 2.651 ( -0.970 -1.420 -1.742) 2.448 2.651 ( -0.970 -1.420 1.742) 2.448 2.674 ( -2.285 -1.164 -1.560) 3.002 2.674 ( -2.285 -1.164 1.560) 3.002 2.846 ( 2.725 8.187 -3.941) 9.486 2.846 ( 2.725 8.187 3.941) 9.486 2.895 ( 0.482 -2.385 -5.444) 5.963 2.895 ( 0.482 -2.385 5.444) 5.963 3.064 ( -1.948 1.085 -3.856) 4.454 3.064 ( -1.948 1.085 3.856) 4.454 3.123 ( -0.463 -12.044 -2.615) 12.333 3.123 ( -0.463 -12.044 2.615) 12.333 3.472 ( 1.041 10.137 -1.072) 10.247 3.472 ( 1.041 10.137 1.072) 10.247 3.627 ( 0.067 0.332 -2.236) 2.261 3.627 ( 0.067 0.332 2.236) 2.261 3.744 ( 0.202 7.524 -0.418) 7.539 3.744 ( 0.202 7.524 0.418) 7.539 3.838 ( 0.386 -0.480 -0.270) 0.673 3.838 ( 0.386 -0.480 0.270) 0.673 4.175 ( 0.816 -3.584 -1.698) 4.049 4.175 ( 0.816 -3.584 1.698) 4.049 4.324 ( -0.854 -4.836 -0.494) 4.936 4.324 ( -0.854 -4.836 0.494) 4.936 4.631 ( 2.197 2.900 -1.942) 4.124 4.631 ( 2.197 2.900 1.942) 4.124 4.684 ( -1.872 1.035 -2.919) 3.619 4.684 ( -1.872 1.035 2.919) 3.619 4.932 ( 0.688 -0.486 -1.280) 1.533 4.932 ( 0.688 -0.486 1.280) 1.533 5.109 ( -0.800 -4.263 -1.677) 4.650 5.109 ( -0.800 -4.263 1.677) 4.650 5.385 ( 0.948 8.374 -2.076) 8.679 5.385 ( 0.948 8.374 2.076) 8.679 5.442 ( -3.750 8.623 -2.637) 9.766 5.442 ( -3.750 8.623 2.637) 9.766 5.761 ( 2.610 7.797 -1.192) 8.308 5.761 ( 2.610 7.797 1.192) 8.308 5.965 ( -0.199 4.478 -2.086) 4.944 5.965 ( -0.199 4.478 2.086) 4.944 7.197 ( 0.045 2.279 -0.288) 2.298 7.197 ( 0.045 2.279 0.288) 2.298 7.310 ( -0.156 2.670 -0.715) 2.768 7.310 ( -0.156 2.670 0.715) 2.768 7.627 ( 0.354 -0.081 -0.779) 0.859 7.627 ( 0.354 -0.081 0.779) 0.859 7.644 ( -0.949 -0.121 -0.652) 1.158 7.644 ( -0.949 -0.121 0.652) 1.158 8.002 ( -0.044 4.893 -1.010) 4.997 8.002 ( -0.044 4.893 1.010) 4.997 8.148 ( -0.216 2.513 -1.016) 2.720 8.148 ( -0.216 2.513 1.016) 2.720 8.283 ( 6.597 0.524 -3.720) 7.591 8.283 ( 6.597 0.524 3.720) 7.591 8.592 ( -8.257 -3.871 -2.412) 9.433 8.592 ( -8.257 -3.871 2.412) 9.433 9.321 ( -0.458 -2.750 -2.233) 3.572 9.321 ( -0.458 -2.750 2.233) 3.572 9.680 ( 1.012 -1.849 -2.416) 3.206 9.680 ( 1.012 -1.849 2.416) 3.206 10.297 ( 10.846 -2.650 -4.853) 12.174 10.297 ( 10.846 -2.650 4.853) 12.174 10.488 ( -0.415 -5.086 -3.632) 6.263 10.488 ( -0.415 -5.086 3.632) 6.263 10.607 ( -7.223 -7.184 -6.365) 12.012 10.607 ( -7.223 -7.184 6.365) 12.012 10.926 ( -0.567 -7.164 -0.991) 7.255 10.926 ( -0.567 -7.164 0.991) 7.255 17.546 ( 1.316 -7.114 -0.458) 7.249 17.546 ( 1.316 -7.114 0.458) 7.249 17.773 ( 0.452 -11.592 -2.013) 11.774 17.773 ( 0.452 -11.592 2.013) 11.774 18.163 ( 1.243 14.829 -1.638) 14.970 18.163 ( 1.243 14.829 1.638) 14.970 18.401 ( 2.141 7.680 -0.835) 8.016 18.401 ( 2.141 7.680 0.835) 8.016 18.453 ( -2.069 7.002 -0.063) 7.302 18.453 ( -2.069 7.002 0.063) 7.302 18.656 ( -6.589 13.087 -8.770) 17.076 18.656 ( -6.589 13.087 8.770) 17.076 20.091 ( 7.016 -1.320 -6.610) 9.729 20.091 ( 7.016 -1.320 6.610) 9.729 20.354 ( -4.061 -2.361 -10.226) 11.254 20.354 ( -4.061 -2.361 10.226) 11.254 20.800 ( -0.512 -3.522 -0.800) 3.648 20.800 ( -0.512 -3.522 0.800) 3.648 20.840 ( 0.522 -4.130 -0.248) 4.170 20.840 ( 0.522 -4.130 0.248) 4.170 ======================= Grid point 93 (35/40) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 8.421 -6.102) 10.399 1.052 ( 0.000 8.421 6.102) 10.399 1.321 ( 0.000 1.848 -11.448) 11.596 1.321 ( 0.000 1.848 11.448) 11.596 1.460 ( 0.000 1.687 -3.139) 3.564 1.460 ( 0.000 1.687 3.139) 3.564 1.527 ( 0.000 4.068 -5.964) 7.219 1.527 ( 0.000 4.068 5.964) 7.219 1.846 ( 0.000 -3.936 -1.494) 4.210 1.846 ( 0.000 -3.936 1.494) 4.210 1.971 ( 0.000 -3.330 -6.806) 7.577 1.971 ( 0.000 -3.330 6.806) 7.577 2.114 ( 0.000 -2.262 -8.443) 8.741 2.114 ( 0.000 -2.262 8.443) 8.741 2.243 ( 0.000 -6.147 -3.128) 6.897 2.243 ( 0.000 -6.147 3.128) 6.897 2.364 ( 0.000 0.011 -2.964) 2.964 2.364 ( 0.000 0.011 2.964) 2.964 2.397 ( 0.000 4.638 -2.147) 5.111 2.397 ( 0.000 4.638 2.147) 5.111 2.617 ( 0.000 -5.979 -0.355) 5.989 2.617 ( 0.000 -5.979 0.355) 5.989 2.685 ( 0.000 -3.373 -2.222) 4.039 2.685 ( 0.000 -3.373 2.222) 4.039 2.800 ( 0.000 -0.601 -2.248) 2.327 2.800 ( 0.000 -0.601 2.248) 2.327 2.948 ( 0.000 0.588 -2.639) 2.704 2.948 ( 0.000 0.588 2.639) 2.704 3.005 ( 0.000 8.892 -5.545) 10.479 3.005 ( 0.000 8.892 5.545) 10.479 3.221 ( 0.000 7.320 -3.754) 8.227 3.221 ( 0.000 7.320 3.754) 8.227 3.619 ( 0.000 4.043 -5.003) 6.433 3.619 ( 0.000 4.043 5.003) 6.433 3.656 ( 0.000 5.506 -6.450) 8.481 3.656 ( 0.000 5.506 6.450) 8.481 3.817 ( 0.000 -0.775 -0.393) 0.869 3.817 ( 0.000 -0.775 0.393) 0.869 3.872 ( 0.000 4.823 -2.488) 5.427 3.872 ( 0.000 4.823 2.488) 5.427 4.083 ( 0.000 -4.509 -2.279) 5.053 4.083 ( 0.000 -4.509 2.279) 5.053 4.210 ( 0.000 -7.109 -0.328) 7.117 4.210 ( 0.000 -7.109 0.328) 7.117 4.674 ( 0.000 1.026 -1.741) 2.021 4.674 ( 0.000 1.026 1.741) 2.021 4.731 ( 0.000 4.159 -2.295) 4.751 4.731 ( 0.000 4.159 2.295) 4.751 4.924 ( 0.000 0.471 -1.274) 1.359 4.924 ( 0.000 0.471 1.274) 1.359 5.007 ( 0.000 -7.034 -3.108) 7.690 5.007 ( 0.000 -7.034 3.108) 7.690 5.577 ( 0.000 11.117 -1.793) 11.260 5.577 ( 0.000 11.117 1.793) 11.260 5.695 ( 0.000 9.241 -3.400) 9.847 5.695 ( 0.000 9.241 3.400) 9.847 5.890 ( 0.000 9.655 -4.784) 10.775 5.890 ( 0.000 9.655 4.784) 10.775 6.065 ( 0.000 4.874 -6.114) 7.819 6.065 ( 0.000 4.874 6.114) 7.819 7.266 ( 0.000 4.794 -0.276) 4.802 7.266 ( 0.000 4.794 0.276) 4.802 7.383 ( 0.000 3.852 -1.843) 4.271 7.383 ( 0.000 3.852 1.843) 4.271 7.628 ( 0.000 1.116 -0.474) 1.212 7.628 ( 0.000 1.116 0.474) 1.212 7.676 ( 0.000 2.386 -2.637) 3.556 7.676 ( 0.000 2.386 2.637) 3.556 8.092 ( 0.000 -0.752 -5.922) 5.970 8.092 ( 0.000 -0.752 5.922) 5.970 8.167 ( 0.000 4.997 -3.853) 6.310 8.167 ( 0.000 4.997 3.853) 6.310 8.238 ( 0.000 1.195 -5.358) 5.490 8.238 ( 0.000 1.195 5.358) 5.490 8.624 ( 0.000 -4.736 -5.743) 7.444 8.624 ( 0.000 -4.736 5.743) 7.444 9.250 ( 0.000 -3.538 -3.155) 4.741 9.250 ( 0.000 -3.538 3.155) 4.741 9.622 ( 0.000 -1.916 -3.858) 4.308 9.622 ( 0.000 -1.916 3.858) 4.308 10.137 ( 0.000 -0.804 -0.497) 0.945 10.137 ( 0.000 -0.804 0.497) 0.945 10.330 ( 0.000 -8.656 -0.987) 8.712 10.330 ( 0.000 -8.656 0.987) 8.712 10.529 ( 0.000 -10.039 -6.197) 11.798 10.529 ( 0.000 -10.039 6.197) 11.798 10.751 ( 0.000 -10.476 -2.245) 10.714 10.751 ( 0.000 -10.476 2.245) 10.714 17.422 ( 0.000 -4.317 -0.835) 4.397 17.422 ( 0.000 -4.317 0.835) 4.397 17.561 ( 0.000 -9.041 -1.613) 9.184 17.561 ( 0.000 -9.041 1.613) 9.184 18.419 ( 0.000 14.887 -1.083) 14.926 18.419 ( 0.000 14.887 1.083) 14.926 18.569 ( 0.000 10.953 -7.408) 13.224 18.569 ( 0.000 10.953 7.408) 13.224 18.673 ( 0.000 12.108 -4.647) 12.969 18.673 ( 0.000 12.108 4.647) 12.969 19.013 ( 0.000 9.705 -21.083) 23.210 19.013 ( 0.000 9.705 21.083) 23.210 19.953 ( 0.000 -1.666 -0.075) 1.668 19.953 ( 0.000 -1.666 0.075) 1.668 20.314 ( 0.000 -6.905 -11.120) 13.089 20.314 ( 0.000 -6.905 11.120) 13.089 20.718 ( 0.000 -5.301 -1.820) 5.605 20.718 ( 0.000 -5.301 1.820) 5.605 20.740 ( 0.000 -4.597 -0.074) 4.598 20.740 ( 0.000 -4.597 0.074) 4.598 ======================= Grid point 95 (36/40) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 3.155 5.720 -4.213) 7.774 1.101 ( 3.155 5.720 4.213) 7.774 1.340 ( -0.671 4.427 -6.652) 8.019 1.340 ( -0.671 4.427 6.652) 8.019 1.397 ( -0.492 3.429 -5.985) 6.915 1.397 ( -0.492 3.429 5.985) 6.915 1.480 ( -4.056 2.910 -8.072) 9.491 1.480 ( -4.056 2.910 8.072) 9.491 1.884 ( 1.974 -4.352 -0.855) 4.854 1.884 ( 1.974 -4.352 0.855) 4.854 2.001 ( 1.603 -2.333 -4.123) 5.001 2.001 ( 1.603 -2.333 4.123) 5.001 2.102 ( -0.610 -3.524 -7.126) 7.973 2.102 ( -0.610 -3.524 7.126) 7.973 2.238 ( -0.395 -4.662 -3.211) 5.674 2.238 ( -0.395 -4.662 3.211) 5.674 2.388 ( 0.993 -1.474 -1.390) 2.257 2.388 ( 0.993 -1.474 1.390) 2.257 2.406 ( 1.127 4.160 -2.665) 5.067 2.406 ( 1.127 4.160 2.665) 5.067 2.579 ( -2.221 -2.341 -1.554) 3.581 2.579 ( -2.221 -2.341 1.554) 3.581 2.671 ( -0.880 -5.100 -1.132) 5.298 2.671 ( -0.880 -5.100 1.132) 5.298 2.804 ( 0.235 -0.748 -0.565) 0.967 2.804 ( 0.235 -0.748 0.565) 0.967 2.913 ( -1.205 -1.417 -1.680) 2.507 2.913 ( -1.205 -1.417 1.680) 2.507 3.062 ( 2.664 9.261 -3.502) 10.253 3.062 ( 2.664 9.261 3.502) 10.253 3.195 ( -1.639 8.451 -3.046) 9.132 3.195 ( -1.639 8.451 3.046) 9.132 3.636 ( 1.016 2.791 -5.376) 6.142 3.636 ( 1.016 2.791 5.376) 6.142 3.657 ( -0.061 6.054 -5.823) 8.401 3.657 ( -0.061 6.054 5.823) 8.401 3.827 ( 0.536 -0.646 -0.492) 0.973 3.827 ( 0.536 -0.646 0.492) 0.973 3.869 ( -0.127 4.665 -1.569) 4.923 3.869 ( -0.127 4.665 1.569) 4.923 4.088 ( 0.273 -4.636 -1.229) 4.804 4.088 ( 0.273 -4.636 1.229) 4.804 4.207 ( -0.187 -6.603 -0.296) 6.612 4.207 ( -0.187 -6.603 0.296) 6.612 4.661 ( -0.608 0.212 -0.749) 0.988 4.661 ( -0.608 0.212 0.749) 0.988 4.741 ( 0.463 4.427 -0.962) 4.554 4.741 ( 0.463 4.427 0.962) 4.554 4.926 ( 0.104 -0.123 -0.761) 0.778 4.926 ( 0.104 -0.123 0.761) 0.778 5.000 ( -0.391 -6.523 -1.643) 6.738 5.000 ( -0.391 -6.523 1.643) 6.738 5.587 ( 1.050 11.210 -2.172) 11.467 5.587 ( 1.050 11.210 2.172) 11.467 5.642 ( -3.036 10.551 -2.914) 11.359 5.642 ( -3.036 10.551 2.914) 11.359 5.934 ( 2.067 8.602 -3.023) 9.349 5.934 ( 2.067 8.602 3.023) 9.349 6.065 ( -0.081 4.906 -3.642) 6.111 6.065 ( -0.081 4.906 3.642) 6.111 7.266 ( 0.029 4.775 -0.160) 4.778 7.266 ( 0.029 4.775 0.160) 4.778 7.378 ( -0.249 3.818 -0.934) 3.938 7.378 ( -0.249 3.818 0.934) 3.938 7.634 ( 0.485 1.296 -1.041) 1.732 7.634 ( 0.485 1.296 1.041) 1.732 7.664 ( -0.810 2.368 -2.078) 3.253 7.664 ( -0.810 2.368 2.078) 3.253 8.113 ( 1.235 2.343 -5.757) 6.337 8.113 ( 1.235 2.343 5.757) 6.337 8.148 ( -1.035 0.513 -5.545) 5.664 8.148 ( -1.035 0.513 5.545) 5.664 8.324 ( 6.768 0.903 -7.313) 10.005 8.324 ( 6.768 0.903 7.313) 10.005 8.513 ( -8.109 -1.690 -7.013) 10.853 8.513 ( -8.109 -1.690 7.013) 10.853 9.257 ( 0.368 -3.135 -1.587) 3.533 9.257 ( 0.368 -3.135 1.587) 3.533 9.628 ( 0.081 -3.508 -1.963) 4.021 9.628 ( 0.081 -3.508 1.963) 4.021 10.234 ( 7.558 -3.422 -2.494) 8.664 10.234 ( 7.558 -3.422 2.494) 8.664 10.350 ( 0.575 -8.680 -1.948) 8.914 10.350 ( 0.575 -8.680 1.948) 8.914 10.443 ( -6.394 -8.000 -4.352) 11.128 10.443 ( -6.394 -8.000 4.352) 11.128 10.746 ( -0.273 -10.455 -1.053) 10.512 10.746 ( -0.273 -10.455 1.053) 10.512 17.428 ( 0.307 -4.711 -0.458) 4.743 17.428 ( 0.307 -4.711 0.458) 4.743 17.560 ( -0.074 -9.257 -0.843) 9.295 17.560 ( -0.074 -9.257 0.843) 9.295 18.475 ( 3.812 15.743 -1.773) 16.295 18.475 ( 3.812 15.743 1.773) 16.295 18.595 ( 1.656 11.342 -5.634) 12.771 18.595 ( 1.656 11.342 5.634) 12.771 18.645 ( -2.012 11.874 -3.630) 12.579 18.645 ( -2.012 11.874 3.630) 12.579 18.896 ( -6.442 10.327 -11.630) 16.835 18.896 ( -6.442 10.327 11.630) 16.835 20.047 ( 5.329 -3.273 -5.205) 8.136 20.047 ( 5.329 -3.273 5.205) 8.136 20.273 ( -2.801 -6.003 -8.336) 10.647 20.273 ( -2.801 -6.003 8.336) 10.647 20.714 ( -0.225 -4.777 -0.952) 4.876 20.714 ( -0.225 -4.777 0.952) 4.876 20.742 ( 0.115 -5.225 -0.317) 5.236 20.742 ( 0.115 -5.225 0.317) 5.236 ======================= Grid point 99 (37/40) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 8.445 -2.123) 8.708 1.224 ( 0.000 8.445 2.123) 8.708 1.394 ( 0.000 5.294 -6.515) 8.395 1.394 ( 0.000 5.294 6.515) 8.395 1.512 ( 0.000 3.234 -0.100) 3.235 1.512 ( 0.000 3.234 0.100) 3.235 1.656 ( 0.000 7.949 -2.040) 8.207 1.656 ( 0.000 7.949 2.040) 8.207 1.742 ( 0.000 -5.182 -0.112) 5.184 1.742 ( 0.000 -5.182 0.112) 5.184 1.880 ( 0.000 -5.669 -4.045) 6.964 1.880 ( 0.000 -5.669 4.045) 6.964 2.025 ( 0.000 -6.111 -2.997) 6.807 2.025 ( 0.000 -6.111 2.997) 6.807 2.151 ( 0.000 -3.114 -0.475) 3.150 2.151 ( 0.000 -3.114 0.475) 3.150 2.248 ( 0.000 -7.439 -1.765) 7.645 2.248 ( 0.000 -7.439 1.765) 7.645 2.336 ( 0.000 -10.509 -1.661) 10.639 2.336 ( 0.000 -10.509 1.661) 10.639 2.606 ( 0.000 1.204 -0.164) 1.215 2.606 ( 0.000 1.204 0.164) 1.215 2.631 ( 0.000 2.111 -0.500) 2.170 2.631 ( 0.000 2.111 0.500) 2.170 2.876 ( 0.000 5.647 -4.147) 7.006 2.876 ( 0.000 5.647 4.147) 7.006 2.992 ( 0.000 1.895 -0.240) 1.911 2.992 ( 0.000 1.895 0.240) 1.911 3.204 ( 0.000 10.065 -1.395) 10.161 3.204 ( 0.000 10.065 1.395) 10.161 3.360 ( 0.000 5.555 -2.880) 6.257 3.360 ( 0.000 5.555 2.880) 6.257 3.655 ( 0.000 0.824 -1.856) 2.031 3.655 ( 0.000 0.824 1.856) 2.031 3.751 ( 0.000 0.900 -2.873) 3.010 3.751 ( 0.000 0.900 2.873) 3.010 3.818 ( 0.000 2.532 -0.117) 2.535 3.818 ( 0.000 2.532 0.117) 2.535 3.922 ( 0.000 0.191 -4.252) 4.256 3.922 ( 0.000 0.191 4.252) 4.256 4.012 ( 0.000 -1.983 -2.622) 3.287 4.012 ( 0.000 -1.983 2.622) 3.287 4.083 ( 0.000 -5.208 -1.967) 5.567 4.083 ( 0.000 -5.208 1.967) 5.567 4.677 ( 0.000 0.469 -1.397) 1.473 4.677 ( 0.000 0.469 1.397) 1.473 4.813 ( 0.000 0.601 -3.972) 4.018 4.813 ( 0.000 0.601 3.972) 4.018 4.879 ( 0.000 -3.011 -1.203) 3.243 4.879 ( 0.000 -3.011 1.203) 3.243 4.930 ( 0.000 -0.083 -0.021) 0.085 4.930 ( 0.000 -0.083 0.021) 0.085 5.782 ( 0.000 8.864 -1.843) 9.054 5.782 ( 0.000 8.864 1.843) 9.054 5.840 ( 0.000 5.042 -2.050) 5.443 5.840 ( 0.000 5.042 2.050) 5.443 6.050 ( 0.000 6.097 -3.556) 7.058 6.050 ( 0.000 6.097 3.556) 7.058 6.132 ( 0.000 1.556 -5.874) 6.077 6.132 ( 0.000 1.556 5.874) 6.077 7.373 ( 0.000 5.349 -0.309) 5.358 7.373 ( 0.000 5.349 0.309) 5.358 7.442 ( 0.000 1.799 -2.633) 3.189 7.442 ( 0.000 1.799 2.633) 3.189 7.690 ( 0.000 5.711 -0.309) 5.720 7.690 ( 0.000 5.711 0.309) 5.720 7.755 ( 0.000 5.546 -4.602) 7.207 7.755 ( 0.000 5.546 4.602) 7.207 8.011 ( 0.000 -5.674 -4.549) 7.272 8.011 ( 0.000 -5.674 4.549) 7.272 8.126 ( 0.000 -10.687 -2.479) 10.971 8.126 ( 0.000 -10.687 2.479) 10.971 8.339 ( 0.000 9.157 -0.584) 9.175 8.339 ( 0.000 9.157 0.584) 9.175 8.574 ( 0.000 -1.485 -5.202) 5.410 8.574 ( 0.000 -1.485 5.202) 5.410 9.223 ( 0.000 0.855 -1.315) 1.568 9.223 ( 0.000 0.855 1.315) 1.568 9.567 ( 0.000 -3.660 -2.515) 4.440 9.567 ( 0.000 -3.660 2.515) 4.440 10.117 ( 0.000 -1.717 -0.860) 1.920 10.117 ( 0.000 -1.717 0.860) 1.920 10.178 ( 0.000 -5.176 -1.262) 5.327 10.178 ( 0.000 -5.176 1.262) 5.327 10.357 ( 0.000 -6.558 -2.464) 7.006 10.357 ( 0.000 -6.558 2.464) 7.006 10.560 ( 0.000 -8.091 -1.853) 8.301 10.560 ( 0.000 -8.091 1.853) 8.301 17.360 ( 0.000 -1.950 -1.233) 2.307 17.360 ( 0.000 -1.950 1.233) 2.307 17.425 ( 0.000 -4.774 -0.137) 4.776 17.425 ( 0.000 -4.774 0.137) 4.776 18.673 ( 0.000 9.500 -4.759) 10.626 18.673 ( 0.000 9.500 4.759) 10.626 18.781 ( 0.000 10.021 -9.386) 13.730 18.781 ( 0.000 10.021 9.386) 13.730 18.916 ( 0.000 11.444 -11.363) 16.127 18.916 ( 0.000 11.444 11.363) 16.127 19.138 ( 0.000 2.798 -22.994) 23.163 19.138 ( 0.000 2.798 22.994) 23.163 19.913 ( 0.000 -1.926 -0.069) 1.927 19.913 ( 0.000 -1.926 0.069) 1.927 20.153 ( 0.000 -8.556 -8.120) 11.796 20.153 ( 0.000 -8.556 8.120) 11.796 20.631 ( 0.000 -3.167 -0.243) 3.176 20.631 ( 0.000 -3.167 0.243) 3.176 20.661 ( 0.000 -3.110 -1.023) 3.274 20.661 ( 0.000 -3.110 1.023) 3.274 ======================= Grid point 101 (38/40) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.902 7.684 -1.420) 7.866 1.237 ( 0.902 7.684 1.420) 7.866 1.434 ( 1.273 3.337 -3.328) 4.882 1.434 ( 1.273 3.337 3.328) 4.882 1.490 ( 1.198 6.620 -2.715) 7.254 1.490 ( 1.198 6.620 2.715) 7.254 1.593 ( -4.983 7.477 -5.410) 10.488 1.593 ( -4.983 7.477 5.410) 10.488 1.780 ( 1.965 -4.421 -0.859) 4.913 1.780 ( 1.965 -4.421 0.859) 4.913 1.905 ( 1.264 -6.685 -3.169) 7.506 1.905 ( 1.264 -6.685 3.169) 7.506 2.045 ( 1.756 -2.761 -7.088) 7.807 2.045 ( 1.756 -2.761 7.088) 7.807 2.133 ( -1.521 -4.453 -5.409) 7.169 2.133 ( -1.521 -4.453 5.409) 7.169 2.268 ( 1.565 -9.023 -0.725) 9.187 2.268 ( 1.565 -9.023 0.725) 9.187 2.313 ( -1.893 -11.189 -1.063) 11.398 2.313 ( -1.893 -11.189 1.063) 11.398 2.597 ( -0.502 2.310 -0.256) 2.378 2.597 ( -0.502 2.310 0.256) 2.378 2.607 ( -1.201 1.173 -0.135) 1.684 2.607 ( -1.201 1.173 0.135) 1.684 2.888 ( 0.802 6.226 -2.767) 6.860 2.888 ( 0.802 6.226 2.767) 6.860 2.964 ( -1.558 3.260 -1.741) 4.011 2.964 ( -1.558 3.260 1.741) 4.011 3.240 ( 1.987 8.296 -1.348) 8.636 3.240 ( 1.987 8.296 1.348) 8.636 3.346 ( -0.963 5.716 -2.079) 6.159 3.346 ( -0.963 5.716 2.079) 6.159 3.672 ( 0.956 1.521 -2.612) 3.170 3.672 ( 0.956 1.521 2.612) 3.170 3.740 ( -0.613 0.401 -2.470) 2.577 3.740 ( -0.613 0.401 2.470) 2.577 3.827 ( 0.419 1.859 -0.068) 1.907 3.827 ( 0.419 1.859 0.068) 1.907 3.920 ( -0.067 0.433 -2.020) 2.067 3.920 ( -0.067 0.433 2.020) 2.067 4.021 ( 0.467 -1.738 -1.638) 2.433 4.021 ( 0.467 -1.738 1.638) 2.433 4.085 ( 0.052 -5.281 -1.238) 5.425 4.085 ( 0.052 -5.281 1.238) 5.425 4.672 ( -0.321 1.402 -0.653) 1.580 4.672 ( -0.321 1.402 0.653) 1.580 4.811 ( -0.066 0.352 -1.877) 1.911 4.811 ( -0.066 0.352 1.877) 1.911 4.880 ( 0.048 -3.358 -0.676) 3.425 4.880 ( 0.048 -3.358 0.676) 3.425 4.922 ( -0.506 -0.519 -0.056) 0.728 4.922 ( -0.506 -0.519 0.056) 0.728 5.790 ( 0.721 8.518 -2.016) 8.783 5.790 ( 0.721 8.518 2.016) 8.783 5.818 ( -1.421 6.681 -2.210) 7.179 5.818 ( -1.421 6.681 2.210) 7.179 6.070 ( 1.056 4.929 -2.694) 5.716 6.070 ( 1.056 4.929 2.694) 5.716 6.133 ( -0.038 1.638 -3.664) 4.014 6.133 ( -0.038 1.638 3.664) 4.014 7.373 ( 0.008 5.336 -0.135) 5.338 7.373 ( 0.008 5.336 0.135) 5.338 7.439 ( -0.168 1.951 -1.309) 2.356 7.439 ( -0.168 1.951 1.309) 2.356 7.696 ( 0.396 5.523 -1.079) 5.642 7.696 ( 0.396 5.523 1.079) 5.642 7.744 ( -0.632 5.821 -2.944) 6.554 7.744 ( -0.632 5.821 2.944) 6.554 8.029 ( 1.083 -6.369 -2.878) 7.073 8.029 ( 1.083 -6.369 2.878) 7.073 8.111 ( -0.904 -9.931 -1.767) 10.128 8.111 ( -0.904 -9.931 1.767) 10.128 8.367 ( 1.630 6.899 -1.136) 7.180 8.367 ( 1.630 6.899 1.136) 7.180 8.545 ( -1.751 1.408 -3.214) 3.922 8.545 ( -1.751 1.408 3.214) 3.922 9.237 ( 0.826 2.004 -0.858) 2.331 9.237 ( 0.826 2.004 0.858) 2.331 9.534 ( -1.722 -6.116 -1.341) 6.493 9.534 ( -1.722 -6.116 1.341) 6.493 10.165 ( 2.851 -3.832 -1.192) 4.923 10.165 ( 2.851 -3.832 1.192) 4.923 10.190 ( 0.495 -5.942 -1.585) 6.170 10.190 ( 0.495 -5.942 1.585) 6.170 10.338 ( -1.279 -2.218 -1.519) 2.977 10.338 ( -1.279 -2.218 1.519) 2.977 10.545 ( -0.798 -9.251 -1.020) 9.341 10.545 ( -0.798 -9.251 1.020) 9.341 17.363 ( 0.188 -1.874 -0.683) 2.004 17.363 ( 0.188 -1.874 0.683) 2.004 17.420 ( -0.243 -4.938 -0.199) 4.948 17.420 ( -0.243 -4.938 0.199) 4.948 18.734 ( 4.273 9.616 -4.749) 11.545 18.734 ( 4.273 9.616 4.749) 11.545 18.824 ( 3.085 11.048 -5.038) 12.529 18.824 ( 3.085 11.048 5.038) 12.529 18.874 ( -3.149 9.925 -7.045) 12.572 18.874 ( -3.149 9.925 7.045) 12.572 19.042 ( -5.862 4.368 -15.283) 16.941 19.042 ( -5.862 4.368 15.283) 16.941 19.974 ( 3.580 -3.315 -3.333) 5.908 19.974 ( 3.580 -3.315 3.333) 5.908 20.127 ( -1.866 -8.133 -5.942) 10.244 20.127 ( -1.866 -8.133 5.942) 10.244 20.634 ( 0.197 -2.951 -0.403) 2.985 20.634 ( 0.197 -2.951 0.403) 2.985 20.655 ( -0.355 -3.341 -0.672) 3.427 20.655 ( -0.355 -3.341 0.672) 3.427 ======================= Grid point 105 (39/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 -0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 -0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 -0.000 -0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 -0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 -0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 -0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 -0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 -0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 -0.000 0.000) 0.000 3.892 ( 0.000 -0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 -0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 -0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 -0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 -0.000) 0.000 5.883 ( 0.000 0.000 -0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 -0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 -0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 7.440 ( 0.000 -0.000 -0.000) 0.000 7.440 ( 0.000 -0.000 0.000) 0.000 7.450 ( 0.000 0.000 -0.000) 0.000 7.450 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 -0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.899 ( 0.000 -0.000 -0.000) 0.000 7.899 ( 0.000 -0.000 0.000) 0.000 7.928 ( 0.000 -0.000 -0.000) 0.000 7.928 ( 0.000 -0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 -0.000 -0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 10.089 ( 0.000 0.000 0.000) 0.000 10.089 ( 0.000 0.000 0.000) 0.000 10.134 ( 0.000 -0.000 -0.000) 0.000 10.134 ( 0.000 0.000 -0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 17.343 ( 0.000 0.000 0.000) 0.000 17.343 ( 0.000 0.000 0.000) 0.000 17.376 ( 0.000 0.000 0.000) 0.000 17.376 ( 0.000 0.000 0.000) 0.000 18.767 ( 0.000 0.000 -0.000) 0.000 18.767 ( 0.000 0.000 0.000) 0.000 18.898 ( 0.000 0.000 -0.000) 0.000 18.898 ( 0.000 0.000 0.000) 0.000 19.061 ( 0.000 -0.000 -0.000) 0.000 19.061 ( 0.000 0.000 0.000) 0.000 19.139 ( 0.000 0.000 -0.000) 0.000 19.139 ( 0.000 0.000 0.000) 0.000 19.898 ( 0.000 0.000 0.000) 0.000 19.898 ( 0.000 0.000 0.000) 0.000 20.045 ( 0.000 0.000 0.000) 0.000 20.045 ( 0.000 0.000 0.000) 0.000 20.600 ( 0.000 0.000 0.000) 0.000 20.600 ( 0.000 0.000 0.000) 0.000 20.628 ( 0.000 0.000 0.000) 0.000 20.628 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 109 (40/40) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 2.150 0.000 0.000) 2.150 1.359 ( 2.150 0.000 0.000) 2.150 1.420 ( -1.934 -0.000 -0.000) 1.934 1.420 ( -1.934 0.000 0.000) 1.934 1.610 ( 2.337 0.000 0.000) 2.337 1.610 ( 2.337 0.000 0.000) 2.337 1.692 ( -2.019 0.000 -0.000) 2.019 1.692 ( -2.019 0.000 0.000) 2.019 1.767 ( 0.810 0.000 -0.000) 0.810 1.767 ( 0.810 0.000 0.000) 0.810 1.785 ( 0.337 0.000 -0.000) 0.337 1.785 ( 0.337 0.000 0.000) 0.337 1.989 ( 4.688 0.000 0.000) 4.688 1.989 ( 4.688 0.000 0.000) 4.688 2.113 ( -4.310 -0.000 -0.000) 4.310 2.113 ( -4.310 -0.000 0.000) 4.310 2.142 ( 0.845 0.000 0.000) 0.845 2.142 ( 0.845 0.000 0.000) 0.845 2.170 ( -1.596 0.000 0.000) 1.596 2.170 ( -1.596 0.000 0.000) 1.596 2.609 ( 0.637 0.000 -0.000) 0.637 2.609 ( 0.637 0.000 0.000) 0.637 2.643 ( -2.189 0.000 -0.000) 2.189 2.643 ( -2.189 0.000 0.000) 2.189 2.964 ( 1.265 0.000 -0.000) 1.265 2.964 ( 1.265 0.000 0.000) 1.265 2.992 ( -0.887 0.000 0.000) 0.887 2.992 ( -0.887 0.000 0.000) 0.887 3.358 ( 0.708 0.000 -0.000) 0.708 3.358 ( 0.708 0.000 0.000) 0.708 3.379 ( -0.791 -0.000 -0.000) 0.791 3.379 ( -0.791 -0.000 0.000) 0.791 3.683 ( 2.153 0.000 0.000) 2.153 3.683 ( 2.153 0.000 0.000) 2.153 3.730 ( -1.535 0.000 -0.000) 1.535 3.730 ( -1.535 0.000 0.000) 1.535 3.885 ( 0.335 0.000 0.000) 0.335 3.885 ( 0.335 0.000 -0.000) 0.335 3.891 ( -0.127 -0.000 -0.000) 0.127 3.891 ( -0.127 -0.000 0.000) 0.127 4.012 ( 0.690 -0.000 0.000) 0.690 4.012 ( 0.690 0.000 0.000) 0.690 4.024 ( -0.257 -0.000 0.000) 0.257 4.024 ( -0.257 0.000 0.000) 0.257 4.716 ( 1.299 0.000 -0.000) 1.299 4.716 ( 1.299 -0.000 0.000) 1.299 4.745 ( -0.842 0.000 -0.000) 0.842 4.745 ( -0.842 0.000 0.000) 0.842 4.898 ( -0.535 -0.000 0.000) 0.535 4.898 ( -0.535 0.000 0.000) 0.535 4.901 ( -0.740 -0.000 -0.000) 0.740 4.901 ( -0.740 0.000 -0.000) 0.740 5.883 ( 0.027 0.000 -0.000) 0.027 5.883 ( 0.027 0.000 0.000) 0.027 5.885 ( -0.124 -0.000 -0.000) 0.124 5.885 ( -0.124 0.000 0.000) 0.124 6.124 ( 0.773 0.000 0.000) 0.773 6.124 ( 0.773 0.000 0.000) 0.773 6.137 ( -0.256 0.000 -0.000) 0.256 6.137 ( -0.256 0.000 0.000) 0.256 7.442 ( 0.152 -0.000 -0.000) 0.152 7.442 ( 0.152 -0.000 0.000) 0.152 7.447 ( -0.211 0.000 -0.000) 0.211 7.447 ( -0.211 0.000 0.000) 0.211 7.839 ( 0.449 -0.000 0.000) 0.449 7.839 ( 0.449 0.000 0.000) 0.449 7.852 ( -0.613 -0.000 -0.000) 0.613 7.852 ( -0.613 0.000 0.000) 0.613 7.906 ( 0.574 -0.000 -0.000) 0.574 7.906 ( 0.574 -0.000 0.000) 0.574 7.921 ( -0.562 -0.000 -0.000) 0.562 7.921 ( -0.562 -0.000 0.000) 0.562 8.493 ( 0.883 -0.000 0.000) 0.883 8.493 ( 0.883 0.000 0.000) 0.883 8.513 ( -0.675 -0.000 0.000) 0.675 8.513 ( -0.675 0.000 -0.000) 0.675 9.301 ( 4.461 0.000 0.000) 4.461 9.301 ( 4.461 0.000 0.000) 4.461 9.431 ( -5.887 -0.000 0.000) 5.887 9.431 ( -5.887 0.000 0.000) 5.887 10.117 ( 1.397 0.000 0.000) 1.397 10.117 ( 1.397 0.000 0.000) 1.397 10.134 ( -0.177 0.000 -0.000) 0.177 10.134 ( -0.177 0.000 -0.000) 0.177 10.339 ( 3.601 0.000 0.000) 3.601 10.339 ( 3.601 0.000 0.000) 3.601 10.429 ( -3.389 0.000 0.000) 3.389 10.429 ( -3.389 0.000 0.000) 3.389 17.350 ( 0.606 0.000 0.000) 0.606 17.350 ( 0.606 0.000 0.000) 0.606 17.367 ( -0.693 0.000 0.000) 0.693 17.367 ( -0.693 0.000 0.000) 0.693 18.833 ( 5.262 0.000 -0.000) 5.262 18.833 ( 5.262 0.000 0.000) 5.262 18.953 ( 3.097 0.000 -0.000) 3.097 18.953 ( 3.097 0.000 0.000) 3.097 18.982 ( -4.609 0.000 -0.000) 4.609 18.982 ( -4.609 0.000 0.000) 4.609 19.077 ( -4.761 0.000 -0.000) 4.761 19.077 ( -4.761 0.000 0.000) 4.761 19.947 ( 3.450 0.000 0.000) 3.450 19.947 ( 3.450 0.000 0.000) 3.450 20.019 ( -2.273 0.000 0.000) 2.273 20.019 ( -2.273 0.000 0.000) 2.273 20.605 ( 0.474 0.000 0.000) 0.474 20.605 ( 0.474 0.000 0.000) 0.474 20.620 ( -0.641 0.000 0.000) 0.641 20.620 ( -0.641 0.000 0.000) 0.641 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 146.177 315.560 267.497 0.000 0.000 -0.000 3/15552 20.0 32.075 83.644 62.345 0.000 0.000 0.000 3/15552 30.0 14.540 40.442 28.918 0.000 0.000 0.000 3/15552 40.0 8.765 25.030 17.733 0.000 0.000 0.000 3/15552 50.0 6.110 17.613 12.477 0.000 0.000 0.000 3/15552 60.0 4.640 13.416 9.523 0.000 0.000 0.000 3/15552 70.0 3.725 10.777 7.665 0.000 0.000 0.000 3/15552 80.0 3.107 8.991 6.404 0.000 0.000 0.000 3/15552 90.0 2.666 7.712 5.498 0.000 0.000 0.000 3/15552 100.0 2.336 6.756 4.818 0.000 0.000 0.000 3/15552 110.0 2.081 6.018 4.291 0.000 0.000 0.000 3/15552 120.0 1.879 5.432 3.872 0.000 0.000 0.000 3/15552 130.0 1.715 4.957 3.531 0.000 0.000 0.000 3/15552 140.0 1.579 4.564 3.248 0.000 0.000 0.000 3/15552 150.0 1.465 4.235 3.010 0.000 0.000 0.000 3/15552 160.0 1.367 3.954 2.807 0.000 0.000 0.000 3/15552 170.0 1.284 3.713 2.633 0.000 0.000 0.000 3/15552 180.0 1.211 3.502 2.480 0.000 0.000 0.000 3/15552 190.0 1.146 3.318 2.346 0.000 0.000 0.000 3/15552 200.0 1.089 3.154 2.227 0.000 0.000 0.000 3/15552 210.0 1.038 3.007 2.120 0.000 0.000 0.000 3/15552 220.0 0.992 2.876 2.025 0.000 0.000 0.000 3/15552 230.0 0.951 2.756 1.938 0.000 0.000 0.000 3/15552 240.0 0.913 2.647 1.859 0.000 0.000 0.000 3/15552 250.0 0.878 2.548 1.786 0.000 0.000 0.000 3/15552 260.0 0.846 2.456 1.720 0.000 0.000 0.000 3/15552 270.0 0.817 2.371 1.659 0.000 0.000 0.000 3/15552 280.0 0.789 2.292 1.602 0.000 0.000 0.000 3/15552 290.0 0.764 2.219 1.549 0.000 0.000 0.000 3/15552 300.0 0.740 2.151 1.499 0.000 0.000 0.000 3/15552 310.0 0.718 2.086 1.453 0.000 0.000 0.000 3/15552 320.0 0.697 2.026 1.410 0.000 0.000 0.000 3/15552 330.0 0.677 1.970 1.369 0.000 0.000 0.000 3/15552 340.0 0.658 1.916 1.331 0.000 0.000 0.000 3/15552 350.0 0.641 1.865 1.295 0.000 0.000 0.000 3/15552 360.0 0.624 1.818 1.261 0.000 0.000 0.000 3/15552 370.0 0.609 1.772 1.228 0.000 0.000 0.000 3/15552 380.0 0.594 1.729 1.197 0.000 0.000 0.000 3/15552 390.0 0.579 1.688 1.168 0.000 0.000 0.000 3/15552 400.0 0.566 1.649 1.140 0.000 0.000 0.000 3/15552 410.0 0.553 1.611 1.114 0.000 0.000 0.000 3/15552 420.0 0.540 1.575 1.089 0.000 0.000 0.000 3/15552 430.0 0.529 1.541 1.064 0.000 0.000 0.000 3/15552 440.0 0.517 1.509 1.041 0.000 0.000 0.000 3/15552 450.0 0.506 1.477 1.019 0.000 0.000 0.000 3/15552 460.0 0.496 1.447 0.998 0.000 0.000 0.000 3/15552 470.0 0.486 1.418 0.978 0.000 0.000 0.000 3/15552 480.0 0.477 1.390 0.958 0.000 0.000 0.000 3/15552 490.0 0.467 1.364 0.939 0.000 0.000 0.000 3/15552 500.0 0.458 1.338 0.921 0.000 0.000 0.000 3/15552 510.0 0.450 1.313 0.904 0.000 0.000 0.000 3/15552 520.0 0.442 1.289 0.887 0.000 0.000 0.000 3/15552 530.0 0.434 1.266 0.871 0.000 0.000 0.000 3/15552 540.0 0.426 1.244 0.856 0.000 0.000 0.000 3/15552 550.0 0.419 1.223 0.841 0.000 0.000 0.000 3/15552 560.0 0.412 1.202 0.826 0.000 0.000 0.000 3/15552 570.0 0.405 1.182 0.812 0.000 0.000 0.000 3/15552 580.0 0.398 1.163 0.799 0.000 0.000 0.000 3/15552 590.0 0.392 1.144 0.785 0.000 0.000 0.000 3/15552 600.0 0.385 1.126 0.773 0.000 0.000 0.000 3/15552 610.0 0.379 1.108 0.761 0.000 0.000 0.000 3/15552 620.0 0.373 1.091 0.749 0.000 0.000 0.000 3/15552 630.0 0.368 1.074 0.737 0.000 0.000 0.000 3/15552 640.0 0.362 1.058 0.726 0.000 0.000 0.000 3/15552 650.0 0.357 1.043 0.715 0.000 0.000 0.000 3/15552 660.0 0.352 1.027 0.705 0.000 0.000 0.000 3/15552 670.0 0.346 1.013 0.694 0.000 0.000 0.000 3/15552 680.0 0.342 0.998 0.684 0.000 0.000 0.000 3/15552 690.0 0.337 0.984 0.675 0.000 0.000 0.000 3/15552 700.0 0.332 0.971 0.665 0.000 0.000 0.000 3/15552 710.0 0.328 0.958 0.656 0.000 0.000 0.000 3/15552 720.0 0.323 0.945 0.647 0.000 0.000 0.000 3/15552 730.0 0.319 0.932 0.639 0.000 0.000 0.000 3/15552 740.0 0.315 0.920 0.630 0.000 0.000 0.000 3/15552 750.0 0.311 0.908 0.622 0.000 0.000 0.000 3/15552 760.0 0.307 0.897 0.614 0.000 0.000 0.000 3/15552 770.0 0.303 0.885 0.606 0.000 0.000 0.000 3/15552 780.0 0.299 0.874 0.599 0.000 0.000 0.000 3/15552 790.0 0.295 0.864 0.591 0.000 0.000 0.000 3/15552 800.0 0.292 0.853 0.584 0.000 0.000 0.000 3/15552 810.0 0.288 0.843 0.577 0.000 0.000 0.000 3/15552 820.0 0.285 0.833 0.570 0.000 0.000 0.000 3/15552 830.0 0.281 0.823 0.563 0.000 0.000 0.000 3/15552 840.0 0.278 0.814 0.557 0.000 0.000 0.000 3/15552 850.0 0.275 0.804 0.550 0.000 0.000 0.000 3/15552 860.0 0.272 0.795 0.544 0.000 0.000 0.000 3/15552 870.0 0.269 0.786 0.538 0.000 0.000 0.000 3/15552 880.0 0.266 0.778 0.532 0.000 0.000 0.000 3/15552 890.0 0.263 0.769 0.526 0.000 0.000 0.000 3/15552 900.0 0.260 0.761 0.520 0.000 0.000 0.000 3/15552 910.0 0.257 0.753 0.515 0.000 0.000 0.000 3/15552 920.0 0.255 0.745 0.509 0.000 0.000 0.000 3/15552 930.0 0.252 0.737 0.504 0.000 0.000 0.000 3/15552 940.0 0.249 0.729 0.499 0.000 0.000 0.000 3/15552 950.0 0.247 0.722 0.493 0.000 0.000 0.000 3/15552 960.0 0.244 0.714 0.488 0.000 0.000 0.000 3/15552 970.0 0.242 0.707 0.483 0.000 0.000 0.000 3/15552 980.0 0.239 0.700 0.478 0.000 0.000 0.000 3/15552 990.0 0.237 0.693 0.474 0.000 0.000 0.000 3/15552 1000.0 0.235 0.686 0.469 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m386.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:41:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|