----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:47:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 4.020520489999999 Atomic positions (fractional): *1 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 2 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 *3 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 4 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 5 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 6 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 *7 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 8 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 9 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 10 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 *11 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 *12 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 13 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 14 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 15 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 16 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 17 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 *18 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 19 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 20 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 *21 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 *22 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 *23 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 24 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 *25 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 26 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 27 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 28 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 29 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 *30 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 31 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 32 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 33 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 34 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 35 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 36 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 37 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 38 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 39 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 40 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 4.020520489999999 Atomic positions (fractional): *1 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 > 1 2 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 > 2 *3 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 3 4 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 > 4 5 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 > 5 6 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 6 *7 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 > 7 8 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 > 8 9 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 > 9 10 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 > 10 *11 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 > 11 *12 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 > 12 13 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 > 13 14 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 > 14 15 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 > 15 16 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 > 16 17 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 > 17 *18 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 18 19 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 > 19 20 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 20 *21 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 > 21 *22 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 > 22 *23 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 > 23 24 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 > 24 *25 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 > 25 26 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 > 26 27 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 > 27 28 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 > 28 29 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 > 29 *30 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 > 30 31 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 > 31 32 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 > 32 33 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 > 33 34 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 > 34 35 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 > 35 36 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 > 36 37 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 > 37 38 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 > 38 39 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 > 39 40 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.061561469999997 Atomic positions (fractional): *1 Rb 0.02430477570548 0.75125061907163 0.16666666666667 85.468 > 1 2 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 > 1 3 Rb 0.02430477570548 0.75125061907163 0.83333333333333 85.468 > 1 4 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 > 2 5 Rb 0.52430477570548 0.74874938092837 0.33333333333333 85.468 > 2 6 Rb 0.52430477570548 0.74874938092837 0.66666666666667 85.468 > 2 *7 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 3 8 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 3 9 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 3 10 Rb 0.97569522429452 0.24874938092837 0.16666666666667 85.468 > 4 11 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 > 4 12 Rb 0.97569522429452 0.24874938092837 0.83333333333333 85.468 > 4 13 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 > 5 14 Rb 0.47569522429452 0.25125061907163 0.33333333333333 85.468 > 5 15 Rb 0.47569522429452 0.25125061907163 0.66666666666667 85.468 > 5 16 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 6 17 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 6 18 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 6 *19 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 > 7 20 Cu 0.78298242996009 0.75966948640982 0.33333333333333 63.546 > 7 21 Cu 0.78298242996009 0.75966948640982 0.66666666666667 63.546 > 7 22 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 > 8 23 Cu 0.21701757003991 0.24033051359018 0.33333333333333 63.546 > 8 24 Cu 0.21701757003991 0.24033051359018 0.66666666666667 63.546 > 8 25 Cu 0.71701757003991 0.25966948640982 0.16666666666667 63.546 > 9 26 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 > 9 27 Cu 0.71701757003991 0.25966948640982 0.83333333333333 63.546 > 9 28 Cu 0.28298242996009 0.74033051359018 0.16666666666667 63.546 > 10 29 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 > 10 30 Cu 0.28298242996009 0.74033051359018 0.83333333333333 63.546 > 10 *31 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 > 11 32 Bi 0.73841906221304 0.10825935715451 0.33333333333333 208.980 > 11 33 Bi 0.73841906221304 0.10825935715451 0.66666666666667 208.980 > 11 *34 Bi 0.78364136998049 0.90772981056009 0.16666666666667 208.980 > 12 35 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 > 12 36 Bi 0.78364136998049 0.90772981056009 0.83333333333333 208.980 > 12 37 Bi 0.23841906221304 0.39174064284549 0.16666666666667 208.980 > 13 38 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 > 13 39 Bi 0.23841906221304 0.39174064284549 0.83333333333333 208.980 > 13 40 Bi 0.21635863001951 0.09227018943991 0.16666666666667 208.980 > 14 41 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 > 14 42 Bi 0.21635863001951 0.09227018943991 0.83333333333333 208.980 > 14 43 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 > 15 44 Bi 0.71635863001951 0.40772981056009 0.33333333333333 208.980 > 15 45 Bi 0.71635863001951 0.40772981056009 0.66666666666667 208.980 > 15 46 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 > 16 47 Bi 0.28364136998049 0.59227018943991 0.33333333333333 208.980 > 16 48 Bi 0.28364136998049 0.59227018943991 0.66666666666667 208.980 > 16 49 Bi 0.76158093778696 0.60825935715451 0.16666666666667 208.980 > 17 50 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 > 17 51 Bi 0.76158093778696 0.60825935715451 0.83333333333333 208.980 > 17 *52 Bi 0.50000000000000 0.50000000000000 0.16666666666667 208.980 > 18 53 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 18 54 Bi 0.50000000000000 0.50000000000000 0.83333333333333 208.980 > 18 55 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 > 19 56 Bi 0.26158093778696 0.89174064284549 0.33333333333333 208.980 > 19 57 Bi 0.26158093778696 0.89174064284549 0.66666666666667 208.980 > 19 58 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 20 59 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 20 60 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 20 *61 S 0.40472535748728 0.63825819686705 0.16666666666667 32.065 > 21 62 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 > 21 63 S 0.40472535748728 0.63825819686705 0.83333333333333 32.065 > 21 *64 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 > 22 65 S 0.12640522769219 0.34838505945950 0.33333333333333 32.065 > 22 66 S 0.12640522769219 0.34838505945950 0.66666666666667 32.065 > 22 *67 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 > 23 68 S 0.33019465483776 0.03164117792077 0.33333333333333 32.065 > 23 69 S 0.33019465483776 0.03164117792077 0.66666666666667 32.065 > 23 70 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 > 24 71 S 0.66980534516224 0.96835882207923 0.33333333333333 32.065 > 24 72 S 0.66980534516224 0.96835882207923 0.66666666666667 32.065 > 24 *73 S 0.87987792999216 0.05551201968577 0.16666666666667 32.065 > 25 74 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 > 25 75 S 0.87987792999216 0.05551201968577 0.83333333333333 32.065 > 25 76 S 0.16980534516224 0.53164117792077 0.16666666666667 32.065 > 26 77 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 > 26 78 S 0.16980534516224 0.53164117792077 0.83333333333333 32.065 > 26 79 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 > 27 80 S 0.87359477230781 0.65161494054050 0.33333333333333 32.065 > 27 81 S 0.87359477230781 0.65161494054050 0.66666666666667 32.065 > 27 82 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 > 28 83 S 0.37987792999216 0.44448798031423 0.33333333333333 32.065 > 28 84 S 0.37987792999216 0.44448798031423 0.66666666666667 32.065 > 28 85 S 0.83019465483776 0.46835882207923 0.16666666666667 32.065 > 29 86 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 > 29 87 S 0.83019465483776 0.46835882207923 0.83333333333333 32.065 > 29 *88 S 0.29667010246392 0.22898507221424 0.16666666666667 32.065 > 30 89 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 > 30 90 S 0.29667010246392 0.22898507221424 0.83333333333333 32.065 > 30 91 S 0.37359477230781 0.84838505945950 0.16666666666667 32.065 > 31 92 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 > 31 93 S 0.37359477230781 0.84838505945950 0.83333333333333 32.065 > 31 94 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 > 32 95 S 0.79667010246392 0.27101492778576 0.33333333333333 32.065 > 32 96 S 0.79667010246392 0.27101492778576 0.66666666666667 32.065 > 32 97 S 0.62640522769219 0.15161494054050 0.16666666666667 32.065 > 33 98 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 > 33 99 S 0.62640522769219 0.15161494054050 0.83333333333333 32.065 > 33 100 S 0.70332989753608 0.77101492778576 0.16666666666667 32.065 > 34 101 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 > 34 102 S 0.70332989753608 0.77101492778576 0.83333333333333 32.065 > 34 103 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 > 35 104 S 0.20332989753608 0.72898507221424 0.33333333333333 32.065 > 35 105 S 0.20332989753608 0.72898507221424 0.66666666666667 32.065 > 35 106 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 > 36 107 S 0.09527464251272 0.13825819686705 0.33333333333333 32.065 > 36 108 S 0.09527464251272 0.13825819686705 0.66666666666667 32.065 > 36 109 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 > 37 110 S 0.62012207000784 0.55551201968577 0.33333333333333 32.065 > 37 111 S 0.62012207000784 0.55551201968577 0.66666666666667 32.065 > 37 112 S 0.59527464251272 0.36174180313295 0.16666666666667 32.065 > 38 113 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 > 38 114 S 0.59527464251272 0.36174180313295 0.83333333333333 32.065 > 38 115 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 > 39 116 S 0.90472535748728 0.86174180313295 0.33333333333333 32.065 > 39 117 S 0.90472535748728 0.86174180313295 0.66666666666667 32.065 > 39 118 S 0.12012207000784 0.94448798031423 0.16666666666667 32.065 > 40 119 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 > 40 120 S 0.12012207000784 0.94448798031423 0.83333333333333 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6143656 0.0000000 0.0000000 0.0000000 11.2002842 0.0000000 0.0000000 0.0000000 11.1179446 -------------------------- Born effective charges -------------------------- 1 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 2 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 3 Rb 2.3815336 0.4571640 0.0000000 0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 4 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 5 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 6 Rb 2.3815336 -0.4571640 0.0000000 -0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 7 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 8 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 9 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 10 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 11 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 12 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 13 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 14 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 15 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 16 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 17 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 18 Bi 5.7025276 -1.7359819 0.0000000 -0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 19 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 20 Bi 5.7025276 1.7359819 0.0000000 0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 21 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 22 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 23 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 24 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 25 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 26 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 27 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 28 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 29 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 30 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 31 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 32 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 33 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 34 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 35 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 36 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 37 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 38 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 39 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 40 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 22), data: (808, 44) @ (44, 22) |-- (308, 286), data: True |-- (500, 478), data: False |-- (500, 21), data: (500, 43) @ (43, 21) |-- (250, 229), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 640 - Time: 1.185 Solver_block: 200 / 640 - Time: 0.891 Solver_block: 300 / 640 - Time: 0.855 Solver_block: 400 / 640 - Time: 0.907 Solver_block: 500 / 640 - Time: 1.088 Solver_block: 600 / 640 - Time: 1.147 Solver_block: 640 / 640 - Time: 0.667 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.067 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 22), data: (808, 44) @ (44, 22) |-- (308, 286), data: True |-- (500, 478), data: False |-- (500, 21), data: (500, 43) @ (43, 21) |-- (250, 229), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:47:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:47:54]------------------------- 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 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 4.020520489999999 Atomic positions (fractional): 1 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 2 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 3 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 4 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 5 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 6 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 7 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 8 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 9 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 10 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 11 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 12 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 13 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 14 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 15 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 16 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 17 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 18 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 19 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 20 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 21 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 22 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 23 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 24 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 25 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 26 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 27 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 28 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 29 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 30 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 31 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 32 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 33 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 34 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 35 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 36 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 37 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 38 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 39 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 40 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.061561469999997 Atomic positions (fractional): 1 Rb 0.02430477570548 0.75125061907163 0.16666666666667 85.468 > 1 2 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 > 1 3 Rb 0.02430477570548 0.75125061907163 0.83333333333333 85.468 > 1 4 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 > 4 5 Rb 0.52430477570548 0.74874938092837 0.33333333333333 85.468 > 4 6 Rb 0.52430477570548 0.74874938092837 0.66666666666667 85.468 > 4 7 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 7 8 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 7 9 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 7 10 Rb 0.97569522429452 0.24874938092837 0.16666666666667 85.468 > 10 11 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 > 10 12 Rb 0.97569522429452 0.24874938092837 0.83333333333333 85.468 > 10 13 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 > 13 14 Rb 0.47569522429452 0.25125061907163 0.33333333333333 85.468 > 13 15 Rb 0.47569522429452 0.25125061907163 0.66666666666667 85.468 > 13 16 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 16 17 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 16 18 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 16 19 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 > 19 20 Cu 0.78298242996009 0.75966948640982 0.33333333333333 63.546 > 19 21 Cu 0.78298242996009 0.75966948640982 0.66666666666667 63.546 > 19 22 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 > 22 23 Cu 0.21701757003991 0.24033051359018 0.33333333333333 63.546 > 22 24 Cu 0.21701757003991 0.24033051359018 0.66666666666667 63.546 > 22 25 Cu 0.71701757003991 0.25966948640982 0.16666666666667 63.546 > 25 26 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 > 25 27 Cu 0.71701757003991 0.25966948640982 0.83333333333333 63.546 > 25 28 Cu 0.28298242996009 0.74033051359018 0.16666666666667 63.546 > 28 29 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 > 28 30 Cu 0.28298242996009 0.74033051359018 0.83333333333333 63.546 > 28 31 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 > 31 32 Bi 0.73841906221304 0.10825935715451 0.33333333333333 208.980 > 31 33 Bi 0.73841906221304 0.10825935715451 0.66666666666667 208.980 > 31 34 Bi 0.78364136998049 0.90772981056009 0.16666666666667 208.980 > 34 35 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 > 34 36 Bi 0.78364136998049 0.90772981056009 0.83333333333333 208.980 > 34 37 Bi 0.23841906221304 0.39174064284549 0.16666666666667 208.980 > 37 38 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 > 37 39 Bi 0.23841906221304 0.39174064284549 0.83333333333333 208.980 > 37 40 Bi 0.21635863001951 0.09227018943991 0.16666666666667 208.980 > 40 41 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 > 40 42 Bi 0.21635863001951 0.09227018943991 0.83333333333333 208.980 > 40 43 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 > 43 44 Bi 0.71635863001951 0.40772981056009 0.33333333333333 208.980 > 43 45 Bi 0.71635863001951 0.40772981056009 0.66666666666667 208.980 > 43 46 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 > 46 47 Bi 0.28364136998049 0.59227018943991 0.33333333333333 208.980 > 46 48 Bi 0.28364136998049 0.59227018943991 0.66666666666667 208.980 > 46 49 Bi 0.76158093778696 0.60825935715451 0.16666666666667 208.980 > 49 50 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 > 49 51 Bi 0.76158093778696 0.60825935715451 0.83333333333333 208.980 > 49 52 Bi 0.50000000000000 0.50000000000000 0.16666666666667 208.980 > 52 53 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 52 54 Bi 0.50000000000000 0.50000000000000 0.83333333333333 208.980 > 52 55 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 > 55 56 Bi 0.26158093778696 0.89174064284549 0.33333333333333 208.980 > 55 57 Bi 0.26158093778696 0.89174064284549 0.66666666666667 208.980 > 55 58 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 58 60 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 58 61 S 0.40472535748728 0.63825819686705 0.16666666666667 32.065 > 61 62 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 > 61 63 S 0.40472535748728 0.63825819686705 0.83333333333333 32.065 > 61 64 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 > 64 65 S 0.12640522769219 0.34838505945950 0.33333333333333 32.065 > 64 66 S 0.12640522769219 0.34838505945950 0.66666666666667 32.065 > 64 67 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 > 67 68 S 0.33019465483776 0.03164117792077 0.33333333333333 32.065 > 67 69 S 0.33019465483776 0.03164117792077 0.66666666666667 32.065 > 67 70 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 > 70 71 S 0.66980534516224 0.96835882207923 0.33333333333333 32.065 > 70 72 S 0.66980534516224 0.96835882207923 0.66666666666667 32.065 > 70 73 S 0.87987792999216 0.05551201968577 0.16666666666667 32.065 > 73 74 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 > 73 75 S 0.87987792999216 0.05551201968577 0.83333333333333 32.065 > 73 76 S 0.16980534516224 0.53164117792077 0.16666666666667 32.065 > 76 77 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 > 76 78 S 0.16980534516224 0.53164117792077 0.83333333333333 32.065 > 76 79 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 > 79 80 S 0.87359477230781 0.65161494054050 0.33333333333333 32.065 > 79 81 S 0.87359477230781 0.65161494054050 0.66666666666667 32.065 > 79 82 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 > 82 83 S 0.37987792999216 0.44448798031423 0.33333333333333 32.065 > 82 84 S 0.37987792999216 0.44448798031423 0.66666666666667 32.065 > 82 85 S 0.83019465483776 0.46835882207923 0.16666666666667 32.065 > 85 86 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 > 85 87 S 0.83019465483776 0.46835882207923 0.83333333333333 32.065 > 85 88 S 0.29667010246392 0.22898507221424 0.16666666666667 32.065 > 88 89 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 > 88 90 S 0.29667010246392 0.22898507221424 0.83333333333333 32.065 > 88 91 S 0.37359477230781 0.84838505945950 0.16666666666667 32.065 > 91 92 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 > 91 93 S 0.37359477230781 0.84838505945950 0.83333333333333 32.065 > 91 94 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 > 94 95 S 0.79667010246392 0.27101492778576 0.33333333333333 32.065 > 94 96 S 0.79667010246392 0.27101492778576 0.66666666666667 32.065 > 94 97 S 0.62640522769219 0.15161494054050 0.16666666666667 32.065 > 97 98 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 > 97 99 S 0.62640522769219 0.15161494054050 0.83333333333333 32.065 > 97 100 S 0.70332989753608 0.77101492778576 0.16666666666667 32.065 > 100 101 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 > 100 102 S 0.70332989753608 0.77101492778576 0.83333333333333 32.065 > 100 103 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 > 103 104 S 0.20332989753608 0.72898507221424 0.33333333333333 32.065 > 103 105 S 0.20332989753608 0.72898507221424 0.66666666666667 32.065 > 103 106 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 > 106 107 S 0.09527464251272 0.13825819686705 0.33333333333333 32.065 > 106 108 S 0.09527464251272 0.13825819686705 0.66666666666667 32.065 > 106 109 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 > 109 110 S 0.62012207000784 0.55551201968577 0.33333333333333 32.065 > 109 111 S 0.62012207000784 0.55551201968577 0.66666666666667 32.065 > 109 112 S 0.59527464251272 0.36174180313295 0.16666666666667 32.065 > 112 113 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 > 112 114 S 0.59527464251272 0.36174180313295 0.83333333333333 32.065 > 112 115 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 > 115 116 S 0.90472535748728 0.86174180313295 0.33333333333333 32.065 > 115 117 S 0.90472535748728 0.86174180313295 0.66666666666667 32.065 > 115 118 S 0.12012207000784 0.94448798031423 0.16666666666667 32.065 > 118 119 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 > 118 120 S 0.12012207000784 0.94448798031423 0.83333333333333 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6143656 0.0000000 0.0000000 0.0000000 11.2002842 0.0000000 0.0000000 0.0000000 11.1179446 -------------------------- Born effective charges -------------------------- 1 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 2 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 3 Rb 2.3815336 0.4571640 0.0000000 0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 4 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 5 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 6 Rb 2.3815336 -0.4571640 0.0000000 -0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 7 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 8 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 9 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 10 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 11 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 12 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 13 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 14 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 15 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 16 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 17 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 18 Bi 5.7025276 -1.7359819 0.0000000 -0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 19 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 20 Bi 5.7025276 1.7359819 0.0000000 0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 21 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 22 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 23 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 24 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 25 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 26 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 27 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 28 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 29 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 30 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 31 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 32 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 33 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 34 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 35 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 36 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 37 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 38 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 39 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 40 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 ---------------------------------------------------------------------------- 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[ 7, 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[ 19, 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[ 31, 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[ 34, 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[ 52, 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[ 61, 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[ 64, 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[ 67, 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[ 73, 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[ 88, 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: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:48:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:48:37]------------------------- 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 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 4.020520489999999 Atomic positions (fractional): 1 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 2 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 3 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 4 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 5 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 6 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 7 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 8 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 9 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 10 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 11 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 12 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 13 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 14 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 15 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 16 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 17 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 18 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 19 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 20 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 21 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 22 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 23 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 24 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 25 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 26 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 27 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 28 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 29 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 30 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 31 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 32 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 33 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 34 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 35 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 36 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 37 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 38 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 39 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 40 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.539065039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.705789519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.061561469999997 Atomic positions (fractional): 1 Rb 0.02430477570548 0.75125061907163 0.16666666666667 85.468 > 1 2 Rb 0.02430477570548 0.75125061907163 0.50000000000000 85.468 > 1 3 Rb 0.02430477570548 0.75125061907163 0.83333333333333 85.468 > 1 4 Rb 0.52430477570548 0.74874938092837 0.00000000000000 85.468 > 4 5 Rb 0.52430477570548 0.74874938092837 0.33333333333333 85.468 > 4 6 Rb 0.52430477570548 0.74874938092837 0.66666666666667 85.468 > 4 7 Rb 0.50000000000000 0.00000000000000 0.16666666666667 85.468 > 7 8 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 7 9 Rb 0.50000000000000 0.00000000000000 0.83333333333333 85.468 > 7 10 Rb 0.97569522429452 0.24874938092837 0.16666666666667 85.468 > 10 11 Rb 0.97569522429452 0.24874938092837 0.50000000000000 85.468 > 10 12 Rb 0.97569522429452 0.24874938092837 0.83333333333333 85.468 > 10 13 Rb 0.47569522429452 0.25125061907163 0.00000000000000 85.468 > 13 14 Rb 0.47569522429452 0.25125061907163 0.33333333333333 85.468 > 13 15 Rb 0.47569522429452 0.25125061907163 0.66666666666667 85.468 > 13 16 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 16 17 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 16 18 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 16 19 Cu 0.78298242996009 0.75966948640982 0.00000000000000 63.546 > 19 20 Cu 0.78298242996009 0.75966948640982 0.33333333333333 63.546 > 19 21 Cu 0.78298242996009 0.75966948640982 0.66666666666667 63.546 > 19 22 Cu 0.21701757003991 0.24033051359018 0.00000000000000 63.546 > 22 23 Cu 0.21701757003991 0.24033051359018 0.33333333333333 63.546 > 22 24 Cu 0.21701757003991 0.24033051359018 0.66666666666667 63.546 > 22 25 Cu 0.71701757003991 0.25966948640982 0.16666666666667 63.546 > 25 26 Cu 0.71701757003991 0.25966948640982 0.50000000000000 63.546 > 25 27 Cu 0.71701757003991 0.25966948640982 0.83333333333333 63.546 > 25 28 Cu 0.28298242996009 0.74033051359018 0.16666666666667 63.546 > 28 29 Cu 0.28298242996009 0.74033051359018 0.50000000000000 63.546 > 28 30 Cu 0.28298242996009 0.74033051359018 0.83333333333333 63.546 > 28 31 Bi 0.73841906221304 0.10825935715451 0.00000000000000 208.980 > 31 32 Bi 0.73841906221304 0.10825935715451 0.33333333333333 208.980 > 31 33 Bi 0.73841906221304 0.10825935715451 0.66666666666667 208.980 > 31 34 Bi 0.78364136998049 0.90772981056009 0.16666666666667 208.980 > 34 35 Bi 0.78364136998049 0.90772981056009 0.50000000000000 208.980 > 34 36 Bi 0.78364136998049 0.90772981056009 0.83333333333333 208.980 > 34 37 Bi 0.23841906221304 0.39174064284549 0.16666666666667 208.980 > 37 38 Bi 0.23841906221304 0.39174064284549 0.50000000000000 208.980 > 37 39 Bi 0.23841906221304 0.39174064284549 0.83333333333333 208.980 > 37 40 Bi 0.21635863001951 0.09227018943991 0.16666666666667 208.980 > 40 41 Bi 0.21635863001951 0.09227018943991 0.50000000000000 208.980 > 40 42 Bi 0.21635863001951 0.09227018943991 0.83333333333333 208.980 > 40 43 Bi 0.71635863001951 0.40772981056009 0.00000000000000 208.980 > 43 44 Bi 0.71635863001951 0.40772981056009 0.33333333333333 208.980 > 43 45 Bi 0.71635863001951 0.40772981056009 0.66666666666667 208.980 > 43 46 Bi 0.28364136998049 0.59227018943991 0.00000000000000 208.980 > 46 47 Bi 0.28364136998049 0.59227018943991 0.33333333333333 208.980 > 46 48 Bi 0.28364136998049 0.59227018943991 0.66666666666667 208.980 > 46 49 Bi 0.76158093778696 0.60825935715451 0.16666666666667 208.980 > 49 50 Bi 0.76158093778696 0.60825935715451 0.50000000000000 208.980 > 49 51 Bi 0.76158093778696 0.60825935715451 0.83333333333333 208.980 > 49 52 Bi 0.50000000000000 0.50000000000000 0.16666666666667 208.980 > 52 53 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 52 54 Bi 0.50000000000000 0.50000000000000 0.83333333333333 208.980 > 52 55 Bi 0.26158093778696 0.89174064284549 0.00000000000000 208.980 > 55 56 Bi 0.26158093778696 0.89174064284549 0.33333333333333 208.980 > 55 57 Bi 0.26158093778696 0.89174064284549 0.66666666666667 208.980 > 55 58 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.00000000000000 0.33333333333333 208.980 > 58 60 Bi 0.00000000000000 0.00000000000000 0.66666666666667 208.980 > 58 61 S 0.40472535748728 0.63825819686705 0.16666666666667 32.065 > 61 62 S 0.40472535748728 0.63825819686705 0.50000000000000 32.065 > 61 63 S 0.40472535748728 0.63825819686705 0.83333333333333 32.065 > 61 64 S 0.12640522769219 0.34838505945950 0.00000000000000 32.065 > 64 65 S 0.12640522769219 0.34838505945950 0.33333333333333 32.065 > 64 66 S 0.12640522769219 0.34838505945950 0.66666666666667 32.065 > 64 67 S 0.33019465483776 0.03164117792077 0.00000000000000 32.065 > 67 68 S 0.33019465483776 0.03164117792077 0.33333333333333 32.065 > 67 69 S 0.33019465483776 0.03164117792077 0.66666666666667 32.065 > 67 70 S 0.66980534516224 0.96835882207923 0.00000000000000 32.065 > 70 71 S 0.66980534516224 0.96835882207923 0.33333333333333 32.065 > 70 72 S 0.66980534516224 0.96835882207923 0.66666666666667 32.065 > 70 73 S 0.87987792999216 0.05551201968577 0.16666666666667 32.065 > 73 74 S 0.87987792999216 0.05551201968577 0.50000000000000 32.065 > 73 75 S 0.87987792999216 0.05551201968577 0.83333333333333 32.065 > 73 76 S 0.16980534516224 0.53164117792077 0.16666666666667 32.065 > 76 77 S 0.16980534516224 0.53164117792077 0.50000000000000 32.065 > 76 78 S 0.16980534516224 0.53164117792077 0.83333333333333 32.065 > 76 79 S 0.87359477230781 0.65161494054050 0.00000000000000 32.065 > 79 80 S 0.87359477230781 0.65161494054050 0.33333333333333 32.065 > 79 81 S 0.87359477230781 0.65161494054050 0.66666666666667 32.065 > 79 82 S 0.37987792999216 0.44448798031423 0.00000000000000 32.065 > 82 83 S 0.37987792999216 0.44448798031423 0.33333333333333 32.065 > 82 84 S 0.37987792999216 0.44448798031423 0.66666666666667 32.065 > 82 85 S 0.83019465483776 0.46835882207923 0.16666666666667 32.065 > 85 86 S 0.83019465483776 0.46835882207923 0.50000000000000 32.065 > 85 87 S 0.83019465483776 0.46835882207923 0.83333333333333 32.065 > 85 88 S 0.29667010246392 0.22898507221424 0.16666666666667 32.065 > 88 89 S 0.29667010246392 0.22898507221424 0.50000000000000 32.065 > 88 90 S 0.29667010246392 0.22898507221424 0.83333333333333 32.065 > 88 91 S 0.37359477230781 0.84838505945950 0.16666666666667 32.065 > 91 92 S 0.37359477230781 0.84838505945950 0.50000000000000 32.065 > 91 93 S 0.37359477230781 0.84838505945950 0.83333333333333 32.065 > 91 94 S 0.79667010246392 0.27101492778576 0.00000000000000 32.065 > 94 95 S 0.79667010246392 0.27101492778576 0.33333333333333 32.065 > 94 96 S 0.79667010246392 0.27101492778576 0.66666666666667 32.065 > 94 97 S 0.62640522769219 0.15161494054050 0.16666666666667 32.065 > 97 98 S 0.62640522769219 0.15161494054050 0.50000000000000 32.065 > 97 99 S 0.62640522769219 0.15161494054050 0.83333333333333 32.065 > 97 100 S 0.70332989753608 0.77101492778576 0.16666666666667 32.065 > 100 101 S 0.70332989753608 0.77101492778576 0.50000000000000 32.065 > 100 102 S 0.70332989753608 0.77101492778576 0.83333333333333 32.065 > 100 103 S 0.20332989753608 0.72898507221424 0.00000000000000 32.065 > 103 104 S 0.20332989753608 0.72898507221424 0.33333333333333 32.065 > 103 105 S 0.20332989753608 0.72898507221424 0.66666666666667 32.065 > 103 106 S 0.09527464251272 0.13825819686705 0.00000000000000 32.065 > 106 107 S 0.09527464251272 0.13825819686705 0.33333333333333 32.065 > 106 108 S 0.09527464251272 0.13825819686705 0.66666666666667 32.065 > 106 109 S 0.62012207000784 0.55551201968577 0.00000000000000 32.065 > 109 110 S 0.62012207000784 0.55551201968577 0.33333333333333 32.065 > 109 111 S 0.62012207000784 0.55551201968577 0.66666666666667 32.065 > 109 112 S 0.59527464251272 0.36174180313295 0.16666666666667 32.065 > 112 113 S 0.59527464251272 0.36174180313295 0.50000000000000 32.065 > 112 114 S 0.59527464251272 0.36174180313295 0.83333333333333 32.065 > 112 115 S 0.90472535748728 0.86174180313295 0.00000000000000 32.065 > 115 116 S 0.90472535748728 0.86174180313295 0.33333333333333 32.065 > 115 117 S 0.90472535748728 0.86174180313295 0.66666666666667 32.065 > 115 118 S 0.12012207000784 0.94448798031423 0.16666666666667 32.065 > 118 119 S 0.12012207000784 0.94448798031423 0.50000000000000 32.065 > 118 120 S 0.12012207000784 0.94448798031423 0.83333333333333 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6143656 0.0000000 0.0000000 0.0000000 11.2002842 0.0000000 0.0000000 0.0000000 11.1179446 -------------------------- Born effective charges -------------------------- 1 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 2 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 3 Rb 2.3815336 0.4571640 0.0000000 0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 4 Rb 1.8702959 0.0416679 0.0000000 -0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 5 Rb 1.8702959 -0.0416679 0.0000000 0.4475865 1.5865714 0.0000000 0.0000000 0.0000000 1.1314151 6 Rb 2.3815336 -0.4571640 0.0000000 -0.3792993 0.8633451 0.0000000 0.0000000 0.0000000 0.9143511 7 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 8 Cu 0.4318344 0.2435060 0.0000000 0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 9 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 10 Cu 0.4318344 -0.2435060 0.0000000 -0.1140881 0.6018069 0.0000000 0.0000000 0.0000000 0.9574705 11 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 12 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 13 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 14 Bi 2.9400142 0.7150918 0.0000000 0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 15 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 16 Bi 2.9400142 -0.7150918 0.0000000 -0.3082196 4.5809611 0.0000000 0.0000000 0.0000000 6.1600676 17 Bi 2.3239709 1.7240784 0.0000000 0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 18 Bi 5.7025276 -1.7359819 0.0000000 -0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 19 Bi 2.3239709 -1.7240784 0.0000000 -0.5687592 6.5418888 0.0000000 0.0000000 0.0000000 6.1664685 20 Bi 5.7025276 1.7359819 0.0000000 0.8150744 3.6448956 0.0000000 0.0000000 0.0000000 6.6951935 21 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 22 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 23 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 24 S -1.8050462 0.5878716 0.0000000 -0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 25 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 26 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 27 S -2.0937507 -0.7565670 0.0000000 -0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 28 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 29 S -1.8050462 -0.5878716 0.0000000 0.0814140 -3.6557695 0.0000000 0.0000000 0.0000000 -3.2803036 30 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 31 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 32 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 33 S -2.0937507 0.7565670 0.0000000 0.3866245 -1.7658196 0.0000000 0.0000000 0.0000000 -4.6137595 34 S -1.7639322 -1.4050208 0.0000000 -1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 35 S -1.7639322 1.4050208 0.0000000 1.1359788 -5.2007114 0.0000000 0.0000000 0.0000000 -2.0124989 36 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 37 S -3.3871526 -0.5311042 0.0000000 -0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 38 S -2.5582643 1.0514868 0.0000000 0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 39 S -2.5582643 -1.0514868 0.0000000 -0.7412314 -2.2779383 0.0000000 0.0000000 0.0000000 -3.4988762 40 S -3.3871526 0.5311042 0.0000000 0.8078580 -2.6651097 0.0000000 0.0000000 0.0000000 -4.8147558 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 3 12 ] 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: 0.41, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 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 0.551 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.401 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.484 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 7.149 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.696 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 13.811 0.000 0.000) 13.811 0.472 ( 18.182 0.000 0.000) 18.182 0.604 ( -1.568 0.000 0.000) 1.568 0.709 ( 20.184 0.000 0.000) 20.184 0.719 ( 0.161 0.000 0.000) 0.161 0.766 ( 14.533 0.000 0.000) 14.533 0.938 ( -5.136 0.000 0.000) 5.136 0.971 ( -3.192 0.000 0.000) 3.192 0.983 ( -5.225 0.000 0.000) 5.225 1.025 ( -8.654 0.000 0.000) 8.654 1.146 ( 1.203 0.000 0.000) 1.203 1.167 ( -10.362 0.000 0.000) 10.362 1.189 ( -2.452 0.000 0.000) 2.452 1.215 ( 1.377 0.000 0.000) 1.377 1.252 ( -1.716 0.000 0.000) 1.716 1.266 ( 2.893 0.000 0.000) 2.893 1.307 ( -14.414 0.000 0.000) 14.414 1.350 ( -5.294 0.000 0.000) 5.294 1.372 ( 3.050 0.000 0.000) 3.050 1.395 ( 2.835 0.000 0.000) 2.835 1.457 ( -2.002 0.000 0.000) 2.002 1.472 ( 1.971 0.000 0.000) 1.971 1.483 ( -6.552 0.000 0.000) 6.552 1.506 ( -1.260 0.000 0.000) 1.260 1.597 ( 0.942 0.000 0.000) 0.942 1.601 ( 0.571 0.000 0.000) 0.571 1.623 ( 3.758 0.000 0.000) 3.758 1.681 ( 5.273 0.000 0.000) 5.273 1.687 ( 6.590 0.000 0.000) 6.590 1.732 ( 1.109 0.000 0.000) 1.109 1.750 ( 1.342 0.000 0.000) 1.342 1.772 ( -0.799 0.000 0.000) 0.799 1.861 ( -2.531 0.000 0.000) 2.531 1.901 ( -1.589 0.000 0.000) 1.589 1.949 ( 2.308 0.000 0.000) 2.308 1.973 ( 5.575 0.000 0.000) 5.575 1.978 ( -0.124 0.000 0.000) 0.124 1.980 ( -0.324 0.000 0.000) 0.324 1.999 ( 0.005 0.000 0.000) 0.005 2.030 ( -1.897 0.000 0.000) 1.897 2.094 ( 0.096 0.000 0.000) 0.096 2.095 ( 0.068 0.000 0.000) 0.068 2.102 ( 0.230 0.000 0.000) 0.230 2.104 ( 0.099 0.000 0.000) 0.099 2.150 ( -2.543 0.000 0.000) 2.543 2.246 ( -6.791 0.000 0.000) 6.791 2.323 ( -0.393 0.000 0.000) 0.393 2.399 ( -7.226 0.000 0.000) 7.226 2.537 ( 1.814 0.000 0.000) 1.814 2.564 ( -0.420 0.000 0.000) 0.420 2.687 ( 0.196 0.000 0.000) 0.196 2.708 ( -1.355 0.000 0.000) 1.355 2.765 ( 4.504 0.000 0.000) 4.504 2.847 ( -1.530 0.000 0.000) 1.530 2.904 ( 2.725 0.000 0.000) 2.725 2.918 ( 1.129 0.000 0.000) 1.129 2.987 ( 6.049 0.000 0.000) 6.049 2.995 ( 4.483 0.000 0.000) 4.483 3.201 ( 1.347 0.000 0.000) 1.347 3.202 ( 1.220 0.000 0.000) 1.220 3.292 ( 0.181 0.000 0.000) 0.181 3.381 ( -5.618 0.000 0.000) 5.618 4.200 ( 4.200 0.000 0.000) 4.200 4.293 ( -3.164 0.000 0.000) 3.164 4.377 ( 3.963 0.000 0.000) 3.963 4.485 ( -4.692 0.000 0.000) 4.692 4.550 ( 0.254 0.000 0.000) 0.254 4.560 ( -0.455 0.000 0.000) 0.455 4.596 ( -0.736 0.000 0.000) 0.736 4.596 ( -0.791 0.000 0.000) 0.791 4.759 ( 2.296 0.000 0.000) 2.296 4.827 ( -3.002 0.000 0.000) 3.002 5.039 ( -0.604 0.000 0.000) 0.604 5.062 ( -2.366 0.000 0.000) 2.366 5.283 ( 0.188 0.000 0.000) 0.188 5.291 ( -0.468 0.000 0.000) 0.468 5.585 ( 1.370 0.000 0.000) 1.370 5.643 ( -2.587 0.000 0.000) 2.587 5.831 ( 0.762 0.000 0.000) 0.762 5.854 ( 11.214 0.000 0.000) 11.214 5.865 ( -2.094 0.000 0.000) 2.094 6.062 ( 2.214 0.000 0.000) 2.214 6.076 ( 1.151 0.000 0.000) 1.151 6.089 ( -8.073 0.000 0.000) 8.073 6.314 ( -0.131 0.000 0.000) 0.131 6.353 ( -3.359 0.000 0.000) 3.359 6.375 ( -0.175 0.000 0.000) 0.175 6.386 ( -1.003 0.000 0.000) 1.003 6.488 ( 0.249 0.000 0.000) 0.249 6.495 ( -0.346 0.000 0.000) 0.346 6.509 ( 0.365 0.000 0.000) 0.365 6.516 ( -0.211 0.000 0.000) 0.211 6.575 ( 4.426 0.000 0.000) 4.426 6.636 ( -0.429 0.000 0.000) 0.429 6.776 ( 1.216 0.000 0.000) 1.216 6.837 ( -3.386 0.000 0.000) 3.386 6.947 ( 0.027 0.000 0.000) 0.027 6.972 ( -1.626 0.000 0.000) 1.626 7.090 ( 0.113 0.000 0.000) 0.113 7.092 ( -0.118 0.000 0.000) 0.118 7.147 ( 0.060 0.000 0.000) 0.060 7.149 ( -0.037 0.000 0.000) 0.037 7.195 ( 5.207 0.000 0.000) 5.207 7.291 ( -2.757 0.000 0.000) 2.757 7.298 ( 1.487 0.000 0.000) 1.487 7.366 ( -4.014 0.000 0.000) 4.014 7.422 ( 1.170 0.000 0.000) 1.170 7.437 ( -0.202 0.000 0.000) 0.202 7.475 ( -0.066 0.000 0.000) 0.066 7.493 ( -1.715 0.000 0.000) 1.715 7.667 ( 0.949 0.000 0.000) 0.949 7.693 ( -1.065 0.000 0.000) 1.065 7.762 ( 2.959 0.000 0.000) 2.959 7.840 ( -1.081 0.000 0.000) 1.081 7.843 ( -1.734 0.000 0.000) 1.734 7.848 ( 0.004 0.000 0.000) 0.004 8.110 ( 1.914 0.000 0.000) 1.914 8.127 ( 0.285 0.000 0.000) 0.285 8.408 ( 1.439 0.000 0.000) 1.439 8.435 ( -0.757 0.000 0.000) 0.757 ======================= Grid point 3 (3/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 14.946 0.000) 14.946 0.310 ( 0.000 15.472 0.000) 15.472 0.525 ( 0.000 -7.257 0.000) 7.257 0.562 ( 0.000 -10.682 0.000) 10.682 0.603 ( 0.000 30.393 0.000) 30.393 0.855 ( 0.000 10.236 0.000) 10.236 1.043 ( 0.000 0.895 0.000) 0.895 1.056 ( 0.000 -11.440 0.000) 11.440 1.058 ( 0.000 -0.337 0.000) 0.337 1.130 ( 0.000 6.553 0.000) 6.553 1.137 ( 0.000 -21.701 0.000) 21.701 1.151 ( 0.000 1.497 0.000) 1.497 1.179 ( 0.000 -1.318 0.000) 1.318 1.240 ( 0.000 -4.911 0.000) 4.911 1.248 ( 0.000 4.589 0.000) 4.589 1.267 ( 0.000 1.450 0.000) 1.450 1.274 ( 0.000 1.117 0.000) 1.117 1.357 ( 0.000 -0.071 0.000) 0.071 1.370 ( 0.000 -0.782 0.000) 0.782 1.380 ( 0.000 -2.168 0.000) 2.168 1.389 ( 0.000 -2.998 0.000) 2.998 1.427 ( 0.000 -12.608 0.000) 12.608 1.504 ( 0.000 1.642 0.000) 1.642 1.525 ( 0.000 -0.608 0.000) 0.608 1.572 ( 0.000 1.671 0.000) 1.671 1.579 ( 0.000 0.291 0.000) 0.291 1.586 ( 0.000 -0.310 0.000) 0.310 1.609 ( 0.000 -2.107 0.000) 2.107 1.650 ( 0.000 2.132 0.000) 2.132 1.672 ( 0.000 -1.193 0.000) 1.193 1.720 ( 0.000 7.122 0.000) 7.122 1.779 ( 0.000 6.903 0.000) 6.903 1.861 ( 0.000 -4.370 0.000) 4.370 1.919 ( 0.000 -2.662 0.000) 2.662 1.962 ( 0.000 4.779 0.000) 4.779 1.982 ( 0.000 0.126 0.000) 0.126 1.984 ( 0.000 -0.134 0.000) 0.134 1.998 ( 0.000 -2.787 0.000) 2.787 2.045 ( 0.000 2.254 0.000) 2.254 2.093 ( 0.000 0.087 0.000) 0.087 2.096 ( 0.000 -0.209 0.000) 0.209 2.097 ( 0.000 0.230 0.000) 0.230 2.100 ( 0.000 -0.106 0.000) 0.106 2.133 ( 0.000 -5.500 0.000) 5.500 2.241 ( 0.000 8.117 0.000) 8.117 2.363 ( 0.000 -2.314 0.000) 2.314 2.383 ( 0.000 5.968 0.000) 5.968 2.532 ( 0.000 -7.744 0.000) 7.744 2.539 ( 0.000 2.423 0.000) 2.423 2.555 ( 0.000 1.128 0.000) 1.128 2.692 ( 0.000 2.644 0.000) 2.644 2.708 ( 0.000 -0.971 0.000) 0.971 2.755 ( 0.000 1.479 0.000) 1.479 2.785 ( 0.000 -2.275 0.000) 2.275 2.855 ( 0.000 1.962 0.000) 1.962 2.890 ( 0.000 -0.941 0.000) 0.941 2.937 ( 0.000 4.817 0.000) 4.817 3.053 ( 0.000 -5.795 0.000) 5.795 3.176 ( 0.000 0.074 0.000) 0.074 3.178 ( 0.000 -0.094 0.000) 0.094 3.308 ( 0.000 0.289 0.000) 0.289 3.315 ( 0.000 -0.062 0.000) 0.062 4.138 ( 0.000 15.963 0.000) 15.963 4.253 ( 0.000 6.463 0.000) 6.463 4.443 ( 0.000 0.815 0.000) 0.815 4.493 ( 0.000 -3.627 0.000) 3.627 4.556 ( 0.000 0.537 0.000) 0.537 4.567 ( 0.000 -0.443 0.000) 0.443 4.604 ( 0.000 0.014 0.000) 0.014 4.605 ( 0.000 -0.073 0.000) 0.073 4.667 ( 0.000 7.539 0.000) 7.539 4.877 ( 0.000 -12.762 0.000) 12.762 5.069 ( 0.000 1.024 0.000) 1.024 5.091 ( 0.000 -1.061 0.000) 1.061 5.147 ( 0.000 1.142 0.000) 1.142 5.280 ( 0.000 -9.199 0.000) 9.199 5.465 ( 0.000 -1.027 0.000) 1.027 5.610 ( 0.000 -11.495 0.000) 11.495 5.642 ( 0.000 2.326 0.000) 2.326 5.705 ( 0.000 -4.546 0.000) 4.546 6.030 ( 0.000 0.661 0.000) 0.661 6.044 ( 0.000 -0.622 0.000) 0.622 6.056 ( 0.000 9.003 0.000) 9.003 6.186 ( 0.000 -4.050 0.000) 4.050 6.386 ( 0.000 0.488 0.000) 0.488 6.396 ( 0.000 -0.509 0.000) 0.509 6.442 ( 0.000 5.250 0.000) 5.250 6.448 ( 0.000 1.446 0.000) 1.446 6.488 ( 0.000 0.445 0.000) 0.445 6.498 ( 0.000 -0.488 0.000) 0.488 6.504 ( 0.000 0.418 0.000) 0.418 6.513 ( 0.000 -0.496 0.000) 0.496 6.622 ( 0.000 0.960 0.000) 0.960 6.634 ( 0.000 6.633 0.000) 6.633 6.680 ( 0.000 -4.612 0.000) 4.612 6.836 ( 0.000 -10.584 0.000) 10.584 7.004 ( 0.000 3.878 0.000) 3.878 7.083 ( 0.000 -3.673 0.000) 3.673 7.104 ( 0.000 1.459 0.000) 1.459 7.108 ( 0.000 1.333 0.000) 1.333 7.116 ( 0.000 9.149 0.000) 9.149 7.133 ( 0.000 -1.355 0.000) 1.355 7.135 ( 0.000 -1.312 0.000) 1.312 7.257 ( 0.000 -4.541 0.000) 4.541 7.406 ( 0.000 1.080 0.000) 1.080 7.432 ( 0.000 -0.561 0.000) 0.561 7.451 ( 0.000 3.200 0.000) 3.200 7.461 ( 0.000 2.504 0.000) 2.504 7.506 ( 0.000 -1.496 0.000) 1.496 7.553 ( 0.000 -5.072 0.000) 5.072 7.731 ( 0.000 0.732 0.000) 0.732 7.737 ( 0.000 2.437 0.000) 2.437 7.745 ( 0.000 -0.954 0.000) 0.954 7.793 ( 0.000 -3.007 0.000) 3.007 7.836 ( 0.000 3.693 0.000) 3.693 7.932 ( 0.000 -6.230 0.000) 6.230 8.166 ( 0.000 5.727 0.000) 5.727 8.254 ( 0.000 -3.326 0.000) 3.326 8.269 ( 0.000 6.736 0.000) 6.736 8.363 ( 0.000 -2.905 0.000) 2.905 ======================= Grid point 4 (4/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 12.555 10.629 0.000) 16.450 0.543 ( 13.718 6.430 0.000) 15.151 0.666 ( 5.593 -5.452 0.000) 7.810 0.684 ( 8.586 -9.259 0.000) 12.627 0.751 ( -5.786 11.291 0.000) 12.687 0.866 ( 11.335 14.601 0.000) 18.484 0.939 ( -5.399 -3.243 0.000) 6.298 0.939 ( -6.040 -1.380 0.000) 6.196 0.967 ( -6.542 -1.642 0.000) 6.745 1.052 ( -0.773 2.441 0.000) 2.560 1.138 ( -5.633 -5.687 0.000) 8.004 1.162 ( 1.694 -5.209 0.000) 5.477 1.166 ( 1.182 1.649 0.000) 2.029 1.190 ( 0.018 -0.553 0.000) 0.554 1.225 ( -0.908 1.248 0.000) 1.543 1.247 ( -1.955 -0.718 0.000) 2.083 1.278 ( -3.701 0.325 0.000) 3.716 1.313 ( -8.048 -1.870 0.000) 8.263 1.396 ( 2.354 0.477 0.000) 2.402 1.413 ( 4.415 -0.766 0.000) 4.481 1.421 ( 0.765 -2.075 0.000) 2.212 1.493 ( 5.978 -9.751 0.000) 11.437 1.496 ( -0.342 1.067 0.000) 1.121 1.507 ( -0.997 -0.112 0.000) 1.004 1.556 ( -6.815 5.767 0.000) 8.927 1.598 ( 0.876 0.101 0.000) 0.881 1.600 ( 0.690 -0.096 0.000) 0.697 1.645 ( -1.052 -2.807 0.000) 2.998 1.691 ( 5.428 1.269 0.000) 5.574 1.712 ( 3.837 -1.173 0.000) 4.012 1.736 ( 1.047 1.014 0.000) 1.457 1.744 ( 2.204 -0.757 0.000) 2.331 1.788 ( -1.575 -1.525 0.000) 2.192 1.882 ( -3.207 -5.641 0.000) 6.489 1.916 ( -5.194 0.411 0.000) 5.210 1.956 ( -3.210 -3.403 0.000) 4.678 1.978 ( -0.174 0.049 0.000) 0.181 1.979 ( -0.274 -0.059 0.000) 0.281 2.063 ( 2.602 4.021 0.000) 4.789 2.094 ( -1.618 2.678 0.000) 3.129 2.094 ( 0.125 0.135 0.000) 0.184 2.098 ( -0.102 -0.123 0.000) 0.160 2.099 ( 0.356 0.134 0.000) 0.380 2.103 ( 0.111 -0.143 0.000) 0.181 2.250 ( 0.263 6.574 0.000) 6.580 2.304 ( -3.651 4.920 0.000) 6.127 2.326 ( -0.646 -1.317 0.000) 1.467 2.404 ( -6.110 -3.208 0.000) 6.901 2.541 ( -0.624 1.651 0.000) 1.765 2.568 ( -2.598 0.024 0.000) 2.598 2.672 ( 2.042 0.843 0.000) 2.209 2.699 ( 0.300 -0.983 0.000) 1.028 2.816 ( 1.721 3.129 0.000) 3.571 2.854 ( -0.254 -0.979 0.000) 1.011 2.908 ( 2.188 1.170 0.000) 2.481 2.922 ( 2.020 -0.452 0.000) 2.070 2.994 ( 4.880 1.220 0.000) 5.030 3.014 ( 2.301 0.145 0.000) 2.306 3.201 ( 1.323 0.031 0.000) 1.323 3.202 ( 1.259 -0.034 0.000) 1.259 3.298 ( -0.349 0.896 0.000) 0.962 3.337 ( -2.213 -3.223 0.000) 3.910 4.257 ( 4.196 3.925 0.000) 5.746 4.284 ( 1.369 4.330 0.000) 4.542 4.453 ( 2.059 3.899 0.000) 4.409 4.521 ( -0.947 0.304 0.000) 0.994 4.553 ( 0.124 0.347 0.000) 0.369 4.559 ( -0.234 -0.147 0.000) 0.277 4.594 ( -0.801 -0.066 0.000) 0.803 4.595 ( -0.830 -0.123 0.000) 0.839 4.657 ( 3.239 0.614 0.000) 3.297 4.802 ( -6.236 -8.821 0.000) 10.803 5.044 ( -1.043 0.549 0.000) 1.179 5.056 ( -1.924 -0.575 0.000) 2.008 5.201 ( 3.632 -1.467 0.000) 3.917 5.269 ( -1.608 -4.949 0.000) 5.203 5.417 ( -0.545 -5.307 0.000) 5.335 5.478 ( -5.235 -8.035 0.000) 9.590 5.800 ( 9.474 3.148 0.000) 9.983 5.881 ( 9.065 -4.137 0.000) 9.965 5.987 ( -5.553 7.116 0.000) 9.027 6.066 ( 1.977 0.388 0.000) 2.015 6.073 ( 1.445 -0.291 0.000) 1.474 6.091 ( -7.552 -3.104 0.000) 8.165 6.363 ( -2.506 2.268 0.000) 3.380 6.377 ( -0.407 0.231 0.000) 0.468 6.382 ( -0.824 -0.307 0.000) 0.879 6.383 ( -3.892 0.023 0.000) 3.892 6.492 ( 0.240 0.456 0.000) 0.516 6.498 ( -0.271 0.234 0.000) 0.358 6.505 ( 0.291 -0.304 0.000) 0.421 6.510 ( -0.205 -0.507 0.000) 0.547 6.677 ( 2.213 7.818 0.000) 8.125 6.679 ( 2.425 3.107 0.000) 3.941 6.722 ( 3.142 -2.893 0.000) 4.271 6.804 ( -3.092 -3.744 0.000) 4.856 7.028 ( 1.420 4.609 0.000) 4.823 7.103 ( 3.204 -3.541 0.000) 4.775 7.104 ( 0.037 1.292 0.000) 1.293 7.106 ( -0.137 1.208 0.000) 1.216 7.130 ( 0.181 6.887 0.000) 6.890 7.135 ( 0.106 -1.190 0.000) 1.194 7.136 ( 0.009 -1.189 0.000) 1.189 7.263 ( -1.972 -5.709 0.000) 6.040 7.340 ( -3.728 4.572 0.000) 5.899 7.376 ( -3.580 1.658 0.000) 3.945 7.407 ( 0.136 -0.165 0.000) 0.213 7.446 ( -2.229 -1.737 0.000) 2.826 7.511 ( 1.607 2.996 0.000) 3.400 7.574 ( -2.979 4.494 0.000) 5.392 7.608 ( 0.137 -2.064 0.000) 2.068 7.685 ( -4.072 -2.450 0.000) 4.752 7.768 ( 1.294 1.303 0.000) 1.836 7.808 ( 0.655 -2.523 0.000) 2.606 7.816 ( -3.162 -1.734 0.000) 3.606 7.819 ( 0.072 -1.632 0.000) 1.633 8.216 ( 2.334 7.441 0.000) 7.798 8.241 ( 0.046 8.368 0.000) 8.368 8.354 ( 2.248 -4.908 0.000) 5.398 8.383 ( 0.120 -4.575 0.000) 4.576 ======================= Grid point 9 (5/28) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 15.757) 15.757 0.464 ( 0.000 0.000 22.245) 22.245 0.667 ( 0.000 0.000 29.034) 29.034 0.715 ( 0.000 0.000 13.987) 13.987 0.788 ( 0.000 0.000 8.838) 8.838 0.819 ( 0.000 0.000 7.723) 7.723 0.983 ( 0.000 0.000 2.659) 2.659 1.051 ( 0.000 0.000 1.224) 1.224 1.095 ( 0.000 0.000 -1.308) 1.308 1.188 ( 0.000 0.000 6.180) 6.180 1.206 ( 0.000 0.000 2.794) 2.794 1.212 ( 0.000 0.000 1.265) 1.265 1.300 ( 0.000 0.000 -5.857) 5.857 1.334 ( 0.000 0.000 5.919) 5.919 1.348 ( 0.000 0.000 2.380) 2.380 1.353 ( 0.000 0.000 7.785) 7.785 1.373 ( 0.000 0.000 6.779) 6.779 1.385 ( 0.000 0.000 7.325) 7.325 1.430 ( 0.000 0.000 -0.185) 0.185 1.446 ( 0.000 0.000 7.602) 7.602 1.452 ( 0.000 0.000 2.192) 2.192 1.537 ( 0.000 0.000 2.318) 2.318 1.591 ( 0.000 0.000 6.246) 6.246 1.594 ( 0.000 0.000 11.363) 11.363 1.623 ( 0.000 0.000 0.790) 0.790 1.643 ( 0.000 0.000 8.107) 8.107 1.653 ( 0.000 0.000 7.344) 7.344 1.683 ( 0.000 0.000 8.886) 8.886 1.702 ( 0.000 0.000 5.962) 5.962 1.735 ( 0.000 0.000 5.444) 5.444 1.782 ( 0.000 0.000 9.610) 9.610 1.819 ( 0.000 0.000 4.486) 4.486 1.857 ( 0.000 0.000 3.739) 3.739 1.892 ( 0.000 0.000 -0.769) 0.769 1.915 ( 0.000 0.000 0.294) 0.294 1.982 ( 0.000 0.000 -1.801) 1.801 1.993 ( 0.000 0.000 0.091) 0.091 2.022 ( 0.000 0.000 2.456) 2.456 2.113 ( 0.000 0.000 1.348) 1.348 2.120 ( 0.000 0.000 7.373) 7.373 2.122 ( 0.000 0.000 2.681) 2.681 2.131 ( 0.000 0.000 1.828) 1.828 2.187 ( 0.000 0.000 9.380) 9.380 2.200 ( 0.000 0.000 9.500) 9.500 2.200 ( 0.000 0.000 3.095) 3.095 2.367 ( 0.000 0.000 3.661) 3.661 2.373 ( 0.000 0.000 3.018) 3.018 2.466 ( 0.000 0.000 -1.458) 1.458 2.498 ( 0.000 0.000 -0.704) 0.704 2.597 ( 0.000 0.000 -3.608) 3.608 2.684 ( 0.000 0.000 3.246) 3.246 2.700 ( 0.000 0.000 1.060) 1.060 2.729 ( 0.000 0.000 -1.074) 1.074 2.805 ( 0.000 0.000 -1.401) 1.401 2.840 ( 0.000 0.000 1.249) 1.249 2.880 ( 0.000 0.000 -0.131) 0.131 2.899 ( 0.000 0.000 0.264) 0.264 2.925 ( 0.000 0.000 0.810) 0.810 3.274 ( 0.000 0.000 -3.524) 3.524 3.280 ( 0.000 0.000 -2.228) 2.228 3.670 ( 0.000 0.000 35.525) 35.525 3.986 ( 0.000 0.000 3.481) 3.481 4.144 ( 0.000 0.000 1.386) 1.386 4.261 ( 0.000 0.000 -4.677) 4.677 4.461 ( 0.000 0.000 18.612) 18.612 4.500 ( 0.000 0.000 0.910) 0.910 4.544 ( 0.000 0.000 -2.186) 2.186 4.568 ( 0.000 0.000 -3.850) 3.850 4.604 ( 0.000 0.000 -2.781) 2.781 4.778 ( 0.000 0.000 -2.608) 2.608 4.802 ( 0.000 0.000 13.502) 13.502 4.839 ( 0.000 0.000 0.025) 0.025 5.023 ( 0.000 0.000 8.651) 8.651 5.282 ( 0.000 0.000 -1.663) 1.663 5.296 ( 0.000 0.000 1.552) 1.552 5.519 ( 0.000 0.000 -23.548) 23.548 5.543 ( 0.000 0.000 -27.177) 27.177 5.553 ( 0.000 0.000 15.521) 15.521 5.630 ( 0.000 0.000 0.949) 0.949 5.840 ( 0.000 0.000 5.375) 5.375 5.885 ( 0.000 0.000 0.732) 0.732 5.893 ( 0.000 0.000 14.283) 14.283 6.013 ( 0.000 0.000 -6.515) 6.515 6.101 ( 0.000 0.000 -16.611) 16.611 6.148 ( 0.000 0.000 -15.985) 15.985 6.263 ( 0.000 0.000 -10.337) 10.337 6.285 ( 0.000 0.000 -9.966) 9.966 6.319 ( 0.000 0.000 -4.446) 4.446 6.341 ( 0.000 0.000 -12.216) 12.216 6.537 ( 0.000 0.000 3.375) 3.375 6.575 ( 0.000 0.000 6.134) 6.134 6.636 ( 0.000 0.000 0.337) 0.337 6.676 ( 0.000 0.000 2.368) 2.368 6.692 ( 0.000 0.000 -5.458) 5.458 6.918 ( 0.000 0.000 1.023) 1.023 6.951 ( 0.000 0.000 2.942) 2.942 6.966 ( 0.000 0.000 -0.467) 0.467 6.966 ( 0.000 0.000 -2.315) 2.315 7.092 ( 0.000 0.000 -0.660) 0.660 7.104 ( 0.000 0.000 -1.172) 1.172 7.121 ( 0.000 0.000 8.232) 8.232 7.225 ( 0.000 0.000 10.782) 10.782 7.229 ( 0.000 0.000 6.157) 6.157 7.272 ( 0.000 0.000 -0.179) 0.179 7.400 ( 0.000 0.000 -1.236) 1.236 7.404 ( 0.000 0.000 -3.594) 3.594 7.469 ( 0.000 0.000 1.344) 1.344 7.491 ( 0.000 0.000 0.276) 0.276 7.491 ( 0.000 0.000 -3.116) 3.116 7.574 ( 0.000 0.000 -2.993) 2.993 7.662 ( 0.000 0.000 -5.115) 5.115 7.711 ( 0.000 0.000 2.902) 2.902 7.765 ( 0.000 0.000 -3.559) 3.559 7.786 ( 0.000 0.000 -4.233) 4.233 7.796 ( 0.000 0.000 -4.406) 4.406 7.809 ( 0.000 0.000 6.680) 6.680 8.017 ( 0.000 0.000 -5.115) 5.115 8.066 ( 0.000 0.000 -5.015) 5.015 8.241 ( 0.000 0.000 -4.313) 4.313 8.316 ( 0.000 0.000 -6.475) 6.475 ======================= Grid point 10 (6/28) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 12.140 0.000 7.527) 14.284 0.445 ( 8.793 0.000 8.202) 12.024 0.675 ( -9.593 0.000 4.443) 10.572 0.689 ( 3.976 0.000 3.838) 5.526 0.772 ( -15.092 0.000 -0.347) 15.096 0.854 ( -5.629 0.000 2.846) 6.308 0.984 ( -1.402 0.000 4.533) 4.745 1.016 ( -4.761 0.000 2.442) 5.351 1.062 ( 6.490 0.000 7.263) 9.740 1.165 ( 12.238 0.000 18.111) 21.858 1.186 ( 2.457 0.000 2.104) 3.235 1.238 ( 1.231 0.000 6.147) 6.269 1.308 ( -4.003 0.000 6.185) 7.367 1.326 ( -2.579 0.000 6.488) 6.982 1.331 ( -0.680 0.000 8.818) 8.844 1.378 ( 2.529 0.000 8.903) 9.255 1.384 ( -2.306 0.000 6.008) 6.435 1.406 ( 2.019 0.000 5.446) 5.809 1.442 ( 0.765 0.000 9.165) 9.197 1.453 ( 3.160 0.000 4.302) 5.338 1.536 ( 2.887 0.000 6.087) 6.737 1.545 ( -2.650 0.000 4.821) 5.501 1.560 ( -0.226 0.000 4.500) 4.506 1.585 ( -1.255 0.000 9.670) 9.751 1.610 ( 0.244 0.000 6.770) 6.774 1.629 ( -0.996 0.000 3.190) 3.341 1.671 ( 1.663 0.000 1.803) 2.453 1.694 ( 0.416 0.000 2.883) 2.913 1.727 ( 1.678 0.000 3.472) 3.857 1.743 ( 1.737 0.000 2.645) 3.164 1.802 ( -2.947 0.000 4.546) 5.418 1.810 ( -2.255 0.000 3.780) 4.402 1.880 ( 3.272 0.000 4.381) 5.468 1.940 ( 0.356 0.000 4.471) 4.485 1.942 ( 1.058 0.000 -0.892) 1.384 1.968 ( 4.209 0.000 2.259) 4.777 2.002 ( 0.409 0.000 0.313) 0.515 2.007 ( -0.885 0.000 2.370) 2.530 2.047 ( -5.566 0.000 5.624) 7.913 2.081 ( -3.916 0.000 5.350) 6.630 2.109 ( -0.179 0.000 1.731) 1.740 2.121 ( -0.835 0.000 3.510) 3.608 2.158 ( -0.324 0.000 5.320) 5.330 2.176 ( 0.120 0.000 6.382) 6.384 2.217 ( 2.031 0.000 4.343) 4.795 2.294 ( -3.030 0.000 3.956) 4.984 2.352 ( -1.542 0.000 2.145) 2.642 2.411 ( -6.390 0.000 1.034) 6.473 2.534 ( 3.747 0.000 1.281) 3.960 2.574 ( -0.105 0.000 1.237) 1.242 2.683 ( -1.140 0.000 -0.164) 1.152 2.693 ( -1.618 0.000 -1.585) 2.265 2.744 ( 3.617 0.000 -0.972) 3.746 2.813 ( -1.390 0.000 -2.862) 3.182 2.884 ( 1.967 0.000 -1.419) 2.426 2.900 ( 0.697 0.000 -1.423) 1.585 2.976 ( 3.750 0.000 0.276) 3.760 2.978 ( 3.984 0.000 -0.204) 3.989 3.245 ( -1.694 0.000 -2.102) 2.699 3.247 ( -1.934 0.000 -1.538) 2.471 3.715 ( 4.120 0.000 32.297) 32.559 3.866 ( -8.325 0.000 20.901) 22.498 4.166 ( 1.954 0.000 -1.029) 2.208 4.226 ( -2.687 0.000 -4.113) 4.913 4.423 ( 0.825 0.000 10.696) 10.728 4.475 ( -2.242 0.000 3.529) 4.181 4.585 ( 1.216 0.000 -2.112) 2.437 4.595 ( 0.880 0.000 0.801) 1.190 4.615 ( 1.787 0.000 -3.468) 3.901 4.690 ( -4.737 0.000 -0.928) 4.827 4.810 ( -0.199 0.000 6.060) 6.063 4.822 ( -1.157 0.000 2.050) 2.354 5.046 ( 3.013 0.000 13.087) 13.430 5.211 ( -11.614 0.000 14.848) 18.851 5.296 ( 0.060 0.000 1.603) 1.604 5.301 ( -1.235 0.000 2.373) 2.675 5.581 ( 1.819 0.000 -22.866) 22.938 5.600 ( 0.088 0.000 -18.547) 18.548 5.660 ( 2.761 0.000 1.814) 3.304 5.730 ( -3.163 0.000 2.817) 4.235 6.012 ( 2.981 0.000 0.177) 2.987 6.018 ( 0.912 0.000 -4.342) 4.437 6.044 ( 9.736 0.000 4.592) 10.764 6.096 ( 0.193 0.000 -17.448) 17.449 6.133 ( -0.487 0.000 -12.834) 12.843 6.225 ( -3.270 0.000 -11.461) 11.918 6.286 ( 1.236 0.000 -6.345) 6.464 6.333 ( 0.510 0.000 -6.185) 6.206 6.338 ( -0.055 0.000 -10.216) 10.216 6.469 ( -15.406 0.000 11.232) 19.066 6.522 ( -0.847 0.000 2.732) 2.860 6.526 ( -1.693 0.000 3.376) 3.777 6.669 ( -0.120 0.000 1.442) 1.447 6.673 ( 0.363 0.000 0.839) 0.914 6.791 ( -0.275 0.000 2.216) 2.233 6.849 ( -3.888 0.000 1.055) 4.028 6.956 ( 0.562 0.000 0.396) 0.687 6.975 ( -0.862 0.000 -0.843) 1.206 7.095 ( -0.001 0.000 -1.403) 1.403 7.096 ( -0.380 0.000 -0.013) 0.380 7.167 ( 2.251 0.000 4.902) 5.394 7.195 ( -0.920 0.000 7.823) 7.877 7.263 ( 4.166 0.000 7.876) 8.910 7.307 ( 3.171 0.000 0.777) 3.265 7.354 ( -3.193 0.000 0.280) 3.205 7.407 ( -1.763 0.000 0.546) 1.846 7.463 ( -1.113 0.000 -2.852) 3.061 7.469 ( -4.503 0.000 2.561) 5.180 7.518 ( 0.986 0.000 1.338) 1.662 7.518 ( 0.728 0.000 0.737) 1.036 7.641 ( -0.251 0.000 -1.810) 1.828 7.649 ( -0.746 0.000 -4.352) 4.415 7.796 ( 0.450 0.000 -2.844) 2.879 7.797 ( 0.628 0.000 -3.889) 3.939 7.831 ( 1.447 0.000 3.410) 3.705 7.874 ( -1.534 0.000 1.361) 2.051 8.045 ( 3.602 0.000 -6.016) 7.012 8.082 ( 0.388 0.000 -4.286) 4.304 8.316 ( 2.222 0.000 -8.871) 9.145 8.326 ( 0.585 0.000 -7.412) 7.436 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 9.722 11.285) 14.895 0.536 ( 0.000 5.615 16.660) 17.581 0.684 ( 0.000 -8.185 10.070) 12.977 0.687 ( 0.000 -3.492 14.175) 14.599 0.856 ( 0.000 15.401 16.094) 22.276 0.885 ( 0.000 7.566 7.640) 10.752 0.996 ( 0.000 -5.545 -0.404) 5.560 1.030 ( 0.000 5.510 1.747) 5.780 1.107 ( 0.000 -2.802 2.794) 3.957 1.156 ( 0.000 -5.886 4.381) 7.337 1.201 ( 0.000 1.711 4.008) 4.357 1.247 ( 0.000 -1.827 1.462) 2.341 1.247 ( 0.000 3.238 2.097) 3.858 1.314 ( 0.000 0.222 4.256) 4.262 1.329 ( 0.000 -7.281 -2.309) 7.638 1.348 ( 0.000 -0.642 10.867) 10.886 1.361 ( 0.000 -3.357 9.034) 9.638 1.385 ( 0.000 -2.543 9.339) 9.679 1.395 ( 0.000 -0.117 5.384) 5.385 1.403 ( 0.000 -3.051 3.384) 4.556 1.439 ( 0.000 -0.038 5.126) 5.126 1.469 ( 0.000 -4.209 4.996) 6.533 1.580 ( 0.000 0.617 6.211) 6.241 1.581 ( 0.000 0.248 8.293) 8.296 1.632 ( 0.000 -0.727 7.207) 7.243 1.640 ( 0.000 -0.772 5.380) 5.435 1.664 ( 0.000 0.833 4.848) 4.919 1.671 ( 0.000 -0.366 5.551) 5.563 1.698 ( 0.000 -0.046 4.754) 4.754 1.716 ( 0.000 -1.368 5.333) 5.506 1.738 ( 0.000 5.639 3.739) 6.766 1.843 ( 0.000 -4.027 0.660) 4.080 1.887 ( 0.000 2.332 4.218) 4.820 1.939 ( 0.000 0.505 1.772) 1.843 1.947 ( 0.000 -2.372 -0.506) 2.426 1.953 ( 0.000 2.092 1.439) 2.539 1.989 ( 0.000 1.289 0.555) 1.403 2.020 ( 0.000 -0.981 2.401) 2.593 2.125 ( 0.000 0.882 2.672) 2.814 2.131 ( 0.000 0.725 5.487) 5.535 2.142 ( 0.000 0.964 3.006) 3.157 2.152 ( 0.000 -0.641 4.639) 4.683 2.196 ( 0.000 0.351 10.148) 10.154 2.202 ( 0.000 -0.259 9.615) 9.619 2.231 ( 0.000 7.090 -0.299) 7.097 2.349 ( 0.000 -3.341 0.049) 3.341 2.422 ( 0.000 5.728 2.861) 6.402 2.498 ( 0.000 2.870 -1.373) 3.182 2.520 ( 0.000 -0.508 -1.334) 1.428 2.578 ( 0.000 -7.493 3.478) 8.261 2.646 ( 0.000 2.824 -3.228) 4.289 2.685 ( 0.000 -2.057 -2.127) 2.959 2.741 ( 0.000 2.495 1.310) 2.818 2.799 ( 0.000 -3.055 1.057) 3.233 2.848 ( 0.000 2.702 -0.592) 2.766 2.883 ( 0.000 -0.678 -0.419) 0.797 2.921 ( 0.000 1.850 0.670) 1.967 2.938 ( 0.000 0.475 0.281) 0.552 3.276 ( 0.000 0.093 -3.452) 3.453 3.277 ( 0.000 -0.106 -2.706) 2.708 3.761 ( 0.000 9.972 37.283) 38.594 4.042 ( 0.000 -18.086 26.758) 32.297 4.160 ( 0.000 14.492 2.159) 14.652 4.258 ( 0.000 6.118 0.754) 6.164 4.415 ( 0.000 0.737 3.510) 3.587 4.464 ( 0.000 -2.918 0.147) 2.921 4.620 ( 0.000 5.589 -3.183) 6.431 4.649 ( 0.000 3.078 3.276) 4.495 4.653 ( 0.000 6.280 0.680) 6.316 4.748 ( 0.000 -2.162 -4.220) 4.742 4.774 ( 0.000 -1.762 11.603) 11.736 4.810 ( 0.000 -1.932 -1.092) 2.220 4.859 ( 0.000 -11.363 7.652) 13.700 4.982 ( 0.000 -20.744 4.782) 21.288 5.370 ( 0.000 6.607 1.614) 6.801 5.482 ( 0.000 -4.942 8.247) 9.615 5.533 ( 0.000 -1.555 -15.406) 15.484 5.541 ( 0.000 -2.023 -13.668) 13.817 5.661 ( 0.000 0.687 -5.903) 5.943 5.701 ( 0.000 -6.886 -4.415) 8.180 5.783 ( 0.000 -0.829 8.306) 8.347 5.828 ( 0.000 -4.155 10.444) 11.241 6.093 ( 0.000 4.817 -10.442) 11.499 6.136 ( 0.000 0.741 -16.390) 16.407 6.247 ( 0.000 3.097 -14.581) 14.907 6.251 ( 0.000 -0.704 -11.015) 11.037 6.264 ( 0.000 0.468 -8.681) 8.694 6.317 ( 0.000 -1.984 -12.229) 12.388 6.381 ( 0.000 5.629 1.298) 5.777 6.522 ( 0.000 -8.812 7.052) 11.286 6.546 ( 0.000 1.502 2.401) 2.833 6.597 ( 0.000 -3.172 4.471) 5.482 6.647 ( 0.000 1.158 1.670) 2.032 6.698 ( 0.000 -5.451 2.635) 6.054 6.734 ( 0.000 6.085 3.822) 7.185 6.883 ( 0.000 -7.473 1.040) 7.545 6.967 ( 0.000 3.442 -1.851) 3.908 7.050 ( 0.000 -4.644 -1.597) 4.911 7.082 ( 0.000 5.942 -1.638) 6.164 7.105 ( 0.000 0.893 0.414) 0.984 7.162 ( 0.000 2.259 4.681) 5.197 7.218 ( 0.000 0.789 8.901) 8.936 7.226 ( 0.000 -0.944 6.104) 6.176 7.261 ( 0.000 -3.040 1.108) 3.235 7.404 ( 0.000 -0.278 -2.739) 2.753 7.407 ( 0.000 -0.446 -1.508) 1.573 7.443 ( 0.000 -0.298 -2.701) 2.717 7.468 ( 0.000 -1.626 -3.639) 3.985 7.593 ( 0.000 5.694 6.610) 8.724 7.626 ( 0.000 2.343 0.928) 2.520 7.679 ( 0.000 1.696 -4.985) 5.266 7.705 ( 0.000 -0.752 -3.069) 3.160 7.742 ( 0.000 -2.858 -4.463) 5.300 7.750 ( 0.000 -3.143 1.655) 3.552 7.801 ( 0.000 1.748 -1.287) 2.171 7.850 ( 0.000 -1.653 -5.419) 5.665 8.112 ( 0.000 6.746 -5.242) 8.544 8.150 ( 0.000 8.697 -7.713) 11.625 8.205 ( 0.000 -3.611 -4.658) 5.894 8.282 ( 0.000 -4.071 -7.089) 8.175 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 6.141 9.683 7.845) 13.893 0.611 ( 7.506 8.607 4.220) 12.175 0.636 ( 4.201 -3.390 5.924) 8.014 0.719 ( -10.287 1.797 1.267) 10.519 0.800 ( -4.808 1.458 3.538) 6.145 0.859 ( -8.790 3.575 0.722) 9.516 0.914 ( 0.556 -6.162 5.440) 8.238 0.987 ( -5.622 -2.292 3.182) 6.854 1.106 ( -1.535 2.094 3.271) 4.176 1.173 ( -1.675 -3.623 2.649) 4.791 1.192 ( 9.301 1.894 12.780) 15.920 1.228 ( 2.712 -0.660 5.310) 5.999 1.284 ( 0.570 0.042 5.777) 5.805 1.305 ( -1.281 -0.122 7.151) 7.266 1.333 ( 0.866 -1.222 9.161) 9.283 1.344 ( 2.059 1.541 9.576) 9.916 1.374 ( -1.342 -0.506 9.530) 9.637 1.410 ( 0.456 1.084 9.704) 9.775 1.450 ( 4.088 -2.661 4.623) 6.720 1.464 ( 3.042 -0.213 6.540) 7.216 1.499 ( 1.823 -4.212 4.104) 6.157 1.505 ( 2.938 -4.690 4.227) 6.964 1.577 ( -1.046 0.423 7.295) 7.382 1.591 ( -0.191 -0.262 7.300) 7.307 1.608 ( -0.554 2.185 6.417) 6.801 1.629 ( -3.094 2.546 6.340) 7.500 1.639 ( -0.276 -0.496 5.021) 5.053 1.682 ( -0.955 -1.331 3.526) 3.888 1.733 ( 1.746 0.952 1.610) 2.559 1.736 ( 1.683 1.241 2.694) 3.411 1.775 ( 4.131 -3.790 4.050) 6.916 1.808 ( -1.131 -3.302 3.176) 4.719 1.854 ( -0.727 3.496 6.687) 7.581 1.929 ( -0.985 -4.884 3.343) 6.000 1.942 ( -0.008 0.575 2.729) 2.789 1.953 ( -1.051 -0.231 1.781) 2.081 2.009 ( 1.040 1.481 1.591) 2.410 2.026 ( -0.207 -0.157 1.378) 1.403 2.069 ( -5.191 1.610 5.566) 7.779 2.078 ( -5.563 0.524 4.604) 7.240 2.132 ( -0.195 0.877 3.495) 3.609 2.137 ( -0.268 1.275 3.402) 3.643 2.158 ( 0.267 0.436 4.225) 4.256 2.172 ( -0.133 -0.439 4.476) 4.499 2.277 ( 2.893 4.760 1.619) 5.800 2.316 ( -1.971 1.326 1.472) 2.794 2.351 ( -2.364 0.793 2.852) 3.788 2.420 ( -6.479 -2.896 1.544) 7.263 2.549 ( 2.096 1.125 1.417) 2.769 2.558 ( 0.749 -0.530 0.761) 1.192 2.670 ( 0.898 0.478 0.290) 1.058 2.690 ( -0.347 -0.715 -0.633) 1.017 2.782 ( 1.579 2.679 -2.520) 4.003 2.817 ( -1.022 -0.703 -2.794) 3.057 2.881 ( 2.649 0.618 -1.133) 2.947 2.898 ( 1.276 -0.737 -1.295) 1.962 2.992 ( 3.451 1.064 -0.040) 3.611 2.993 ( 3.472 1.014 -0.480) 3.649 3.245 ( -1.746 0.128 -1.963) 2.630 3.248 ( -1.899 -0.105 -2.088) 2.824 3.772 ( 1.708 5.654 35.318) 35.809 3.877 ( -7.689 -2.720 31.658) 32.691 4.220 ( 1.780 4.378 -1.832) 5.069 4.253 ( -1.021 3.256 -2.075) 3.994 4.455 ( 3.642 3.801 4.293) 6.793 4.507 ( 1.941 0.352 3.599) 4.104 4.575 ( -2.238 2.634 -3.289) 4.771 4.603 ( -2.791 0.585 -0.371) 2.876 4.677 ( 0.756 4.396 2.757) 5.244 4.703 ( -1.780 2.294 2.114) 3.592 4.782 ( 0.352 -2.813 5.020) 5.765 4.803 ( -0.800 -3.536 -0.218) 3.632 4.895 ( 2.527 -9.127 7.503) 12.082 4.957 ( -2.367 -15.779 6.126) 17.092 5.356 ( -0.497 5.600 1.434) 5.802 5.401 ( -5.122 4.502 5.314) 8.645 5.494 ( -0.357 -8.388 -3.322) 9.029 5.511 ( -1.571 -6.915 -1.054) 7.169 5.666 ( 1.614 0.234 -11.285) 11.402 5.685 ( 0.484 -1.354 -12.356) 12.439 5.934 ( 7.406 -0.200 4.147) 8.491 5.985 ( 7.299 -3.635 3.172) 8.749 6.067 ( -1.617 3.094 -9.986) 10.578 6.116 ( -1.633 -1.129 -14.639) 14.773 6.212 ( -0.881 2.502 -11.723) 12.019 6.238 ( -1.761 1.768 -12.225) 12.477 6.277 ( 1.292 -0.045 -4.096) 4.295 6.320 ( -0.025 -2.073 -9.039) 9.274 6.353 ( -1.495 1.881 -4.040) 4.701 6.404 ( -7.593 -3.906 5.363) 10.083 6.512 ( -1.447 -0.004 2.473) 2.865 6.527 ( -2.643 -0.962 2.947) 4.074 6.693 ( 1.602 1.565 0.274) 2.257 6.714 ( 0.123 1.963 -0.832) 2.135 6.746 ( 1.980 0.408 2.519) 3.230 6.814 ( -3.434 -2.978 0.360) 4.559 7.016 ( 2.624 3.557 -1.595) 4.699 7.070 ( -0.413 -0.877 -2.215) 2.417 7.098 ( 1.017 3.104 -0.584) 3.319 7.113 ( 0.057 0.551 1.562) 1.657 7.163 ( 1.105 2.351 4.372) 5.086 7.204 ( -1.994 1.642 5.995) 6.528 7.227 ( 1.511 -2.323 6.844) 7.383 7.275 ( -0.543 -4.679 0.539) 4.741 7.370 ( 0.066 2.806 0.810) 2.921 7.414 ( 0.541 -0.507 0.044) 0.743 7.436 ( -1.193 -0.569 -0.366) 1.371 7.459 ( -1.114 -1.375 -2.267) 2.876 7.577 ( -0.328 4.553 4.132) 6.157 7.602 ( -2.302 4.713 0.332) 5.255 7.642 ( -1.153 0.616 0.123) 1.313 7.659 ( -2.073 0.609 -2.286) 3.145 7.760 ( 1.215 -1.180 -2.251) 2.817 7.775 ( 0.678 -1.987 -2.029) 2.919 7.783 ( 0.904 -3.011 -0.631) 3.206 7.824 ( -2.152 -4.756 1.093) 5.333 8.152 ( 2.006 6.789 -5.956) 9.252 8.167 ( 0.707 8.053 -6.725) 10.516 8.264 ( 2.628 -4.599 -7.575) 9.243 8.293 ( 0.118 -4.129 -7.631) 8.677 ======================= Grid point 18 (9/28) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 0.000 14.702) 14.702 0.892 ( 0.000 0.000 17.656) 17.656 0.939 ( 0.000 0.000 6.667) 6.667 1.009 ( 0.000 0.000 12.286) 12.286 1.056 ( 0.000 0.000 17.206) 17.206 1.096 ( 0.000 0.000 2.938) 2.938 1.111 ( 0.000 0.000 7.573) 7.573 1.158 ( 0.000 0.000 7.874) 7.874 1.180 ( 0.000 0.000 13.221) 13.221 1.210 ( 0.000 0.000 -1.909) 1.909 1.256 ( 0.000 0.000 2.473) 2.473 1.331 ( 0.000 0.000 8.181) 8.181 1.338 ( 0.000 0.000 11.956) 11.956 1.424 ( 0.000 0.000 5.042) 5.042 1.433 ( 0.000 0.000 0.849) 0.849 1.458 ( 0.000 0.000 3.130) 3.130 1.482 ( 0.000 0.000 3.731) 3.731 1.503 ( 0.000 0.000 7.550) 7.550 1.528 ( 0.000 0.000 2.553) 2.553 1.575 ( 0.000 0.000 15.424) 15.424 1.634 ( 0.000 0.000 6.952) 6.952 1.685 ( 0.000 0.000 5.524) 5.524 1.692 ( 0.000 0.000 11.513) 11.513 1.759 ( 0.000 0.000 3.490) 3.490 1.781 ( 0.000 0.000 6.485) 6.485 1.787 ( 0.000 0.000 7.572) 7.572 1.853 ( 0.000 0.000 5.940) 5.940 1.859 ( 0.000 0.000 10.485) 10.485 1.859 ( 0.000 0.000 5.462) 5.462 1.884 ( 0.000 0.000 3.291) 3.291 1.889 ( 0.000 0.000 4.706) 4.706 1.909 ( 0.000 0.000 1.282) 1.282 1.945 ( 0.000 0.000 2.863) 2.863 1.974 ( 0.000 0.000 5.229) 5.229 2.023 ( 0.000 0.000 4.565) 4.565 2.030 ( 0.000 0.000 17.175) 17.175 2.050 ( 0.000 0.000 9.369) 9.369 2.095 ( 0.000 0.000 6.117) 6.117 2.166 ( 0.000 0.000 3.998) 3.998 2.183 ( 0.000 0.000 6.220) 6.220 2.221 ( 0.000 0.000 5.983) 5.983 2.237 ( 0.000 0.000 3.430) 3.430 2.296 ( 0.000 0.000 5.463) 5.463 2.373 ( 0.000 0.000 3.987) 3.987 2.386 ( 0.000 0.000 6.988) 6.988 2.439 ( 0.000 0.000 5.619) 5.619 2.463 ( 0.000 0.000 4.700) 4.700 2.497 ( 0.000 0.000 1.641) 1.641 2.506 ( 0.000 0.000 -4.096) 4.096 2.548 ( 0.000 0.000 8.925) 8.925 2.705 ( 0.000 0.000 -0.937) 0.937 2.708 ( 0.000 0.000 -0.565) 0.565 2.754 ( 0.000 0.000 3.014) 3.014 2.756 ( 0.000 0.000 -2.224) 2.224 2.833 ( 0.000 0.000 -1.405) 1.405 2.884 ( 0.000 0.000 0.432) 0.432 2.932 ( 0.000 0.000 1.414) 1.414 2.943 ( 0.000 0.000 -0.791) 0.791 3.178 ( 0.000 0.000 -5.107) 5.107 3.234 ( 0.000 0.000 -1.636) 1.636 4.077 ( 0.000 0.000 4.509) 4.509 4.110 ( 0.000 0.000 3.579) 3.579 4.173 ( 0.000 0.000 -3.368) 3.368 4.189 ( 0.000 0.000 2.206) 2.206 4.480 ( 0.000 0.000 -3.601) 3.601 4.481 ( 0.000 0.000 -2.655) 2.655 4.496 ( 0.000 0.000 -2.901) 2.901 4.615 ( 0.000 0.000 -8.027) 8.027 4.628 ( 0.000 0.000 -7.398) 7.398 4.757 ( 0.000 0.000 -13.738) 13.738 4.993 ( 0.000 0.000 6.875) 6.875 5.035 ( 0.000 0.000 1.776) 1.776 5.051 ( 0.000 0.000 5.776) 5.776 5.105 ( 0.000 0.000 8.823) 8.823 5.262 ( 0.000 0.000 2.922) 2.922 5.291 ( 0.000 0.000 1.278) 1.278 5.391 ( 0.000 0.000 7.733) 7.733 5.650 ( 0.000 0.000 -0.522) 0.522 5.665 ( 0.000 0.000 -4.468) 4.468 5.735 ( 0.000 0.000 -13.295) 13.295 5.816 ( 0.000 0.000 -10.799) 10.799 5.831 ( 0.000 0.000 -6.023) 6.023 5.879 ( 0.000 0.000 -6.907) 6.907 5.937 ( 0.000 0.000 -9.331) 9.331 5.953 ( 0.000 0.000 3.365) 3.365 5.991 ( 0.000 0.000 -10.450) 10.450 6.273 ( 0.000 0.000 7.816) 7.816 6.330 ( 0.000 0.000 13.152) 13.152 6.370 ( 0.000 0.000 6.730) 6.730 6.574 ( 0.000 0.000 -5.766) 5.766 6.605 ( 0.000 0.000 3.431) 3.431 6.629 ( 0.000 0.000 -0.914) 0.914 6.659 ( 0.000 0.000 1.131) 1.131 6.669 ( 0.000 0.000 -1.290) 1.290 6.860 ( 0.000 0.000 -4.009) 4.009 6.895 ( 0.000 0.000 -4.378) 4.378 6.917 ( 0.000 0.000 -4.306) 4.306 7.007 ( 0.000 0.000 -5.523) 5.523 7.100 ( 0.000 0.000 -2.473) 2.473 7.101 ( 0.000 0.000 7.543) 7.543 7.222 ( 0.000 0.000 -5.080) 5.080 7.258 ( 0.000 0.000 -5.567) 5.567 7.297 ( 0.000 0.000 -0.668) 0.668 7.327 ( 0.000 0.000 -0.182) 0.182 7.372 ( 0.000 0.000 -7.790) 7.790 7.393 ( 0.000 0.000 -0.113) 0.113 7.430 ( 0.000 0.000 -2.500) 2.500 7.487 ( 0.000 0.000 12.189) 12.189 7.517 ( 0.000 0.000 5.596) 5.596 7.554 ( 0.000 0.000 -4.794) 4.794 7.582 ( 0.000 0.000 6.454) 6.454 7.650 ( 0.000 0.000 -7.205) 7.205 7.674 ( 0.000 0.000 -6.178) 6.178 7.691 ( 0.000 0.000 -4.850) 4.850 7.730 ( 0.000 0.000 -1.638) 1.638 7.847 ( 0.000 0.000 -2.886) 2.886 7.882 ( 0.000 0.000 -7.035) 7.035 7.927 ( 0.000 0.000 -7.437) 7.437 8.117 ( 0.000 0.000 -7.121) 7.121 8.143 ( 0.000 0.000 -9.251) 9.251 ======================= Grid point 19 (10/28) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 2.697 0.000 12.660) 12.944 0.717 ( -4.888 0.000 20.416) 20.993 0.806 ( -8.128 0.000 8.322) 11.633 0.859 ( -14.334 0.000 8.976) 16.912 0.906 ( -2.038 0.000 14.412) 14.556 0.969 ( -5.988 0.000 8.781) 10.629 1.110 ( 1.321 0.000 8.688) 8.788 1.153 ( -1.748 0.000 9.232) 9.396 1.232 ( 4.303 0.000 6.873) 8.109 1.236 ( 2.119 0.000 3.683) 4.249 1.321 ( 2.917 0.000 4.507) 5.369 1.386 ( -2.966 0.000 3.463) 4.560 1.429 ( 2.239 0.000 3.449) 4.112 1.457 ( 0.080 0.000 5.137) 5.137 1.494 ( 1.338 0.000 3.759) 3.990 1.520 ( 4.631 0.000 6.625) 8.083 1.537 ( 2.054 0.000 4.267) 4.735 1.568 ( 5.078 0.000 6.342) 8.124 1.594 ( 2.988 0.000 4.153) 5.117 1.613 ( 2.813 0.000 11.711) 12.044 1.675 ( 4.760 0.000 10.158) 11.218 1.682 ( 0.381 0.000 9.569) 9.576 1.704 ( 3.173 0.000 7.703) 8.331 1.739 ( -1.589 0.000 6.414) 6.608 1.776 ( -0.762 0.000 2.756) 2.859 1.782 ( -0.073 0.000 3.308) 3.309 1.795 ( -3.285 0.000 4.409) 5.498 1.803 ( -4.797 0.000 4.203) 6.378 1.831 ( -2.150 0.000 6.587) 6.929 1.840 ( 0.374 0.000 12.322) 12.327 1.896 ( 0.166 0.000 8.409) 8.411 1.908 ( -0.642 0.000 8.246) 8.271 1.984 ( 2.279 0.000 5.299) 5.768 2.024 ( 1.395 0.000 2.469) 2.836 2.026 ( 0.635 0.000 4.424) 4.470 2.056 ( 3.284 0.000 7.709) 8.380 2.077 ( 2.299 0.000 9.549) 9.822 2.125 ( 0.504 0.000 8.070) 8.086 2.140 ( -3.223 0.000 5.710) 6.557 2.188 ( -1.231 0.000 3.777) 3.973 2.218 ( -0.461 0.000 7.099) 7.114 2.249 ( 2.509 0.000 7.110) 7.539 2.306 ( 2.488 0.000 4.978) 5.565 2.322 ( -6.225 0.000 10.779) 12.447 2.353 ( -2.775 0.000 8.423) 8.869 2.380 ( -3.347 0.000 3.903) 5.142 2.402 ( -1.076 0.000 4.064) 4.205 2.427 ( -2.793 0.000 0.677) 2.874 2.588 ( 3.566 0.000 2.696) 4.470 2.600 ( 4.479 0.000 1.217) 4.641 2.672 ( -3.159 0.000 0.761) 3.250 2.698 ( -2.722 0.000 2.007) 3.382 2.741 ( 0.587 0.000 0.629) 0.860 2.751 ( -0.158 0.000 -2.354) 2.359 2.841 ( 0.816 0.000 -2.775) 2.892 2.866 ( -1.122 0.000 -1.880) 2.190 2.971 ( 1.476 0.000 -1.593) 2.172 2.972 ( 1.626 0.000 -0.871) 1.845 3.179 ( 0.394 0.000 -3.772) 3.793 3.207 ( -1.796 0.000 -1.983) 2.675 4.079 ( 0.134 0.000 4.829) 4.831 4.090 ( -1.014 0.000 3.988) 4.115 4.169 ( -0.253 0.000 -1.422) 1.444 4.174 ( -0.807 0.000 0.812) 1.144 4.486 ( 0.312 0.000 -5.708) 5.716 4.486 ( 0.272 0.000 -4.371) 4.379 4.511 ( 1.169 0.000 -1.610) 1.989 4.547 ( -2.137 0.000 -4.357) 4.852 4.733 ( 4.345 0.000 -1.527) 4.606 4.777 ( 0.572 0.000 -6.610) 6.635 5.000 ( 0.376 0.000 7.563) 7.572 5.023 ( -1.848 0.000 7.256) 7.488 5.059 ( 1.928 0.000 -2.040) 2.807 5.098 ( -0.953 0.000 -0.067) 0.955 5.279 ( -0.488 0.000 0.986) 1.100 5.279 ( 0.278 0.000 2.095) 2.113 5.445 ( 5.334 0.000 7.960) 9.582 5.599 ( -6.196 0.000 2.540) 6.696 5.682 ( 3.000 0.000 -2.733) 4.058 5.720 ( 0.189 0.000 -14.159) 14.160 5.762 ( -2.502 0.000 -13.133) 13.370 5.789 ( -5.105 0.000 -4.301) 6.676 5.853 ( 0.807 0.000 -7.951) 7.992 5.919 ( -4.640 0.000 -9.082) 10.199 5.966 ( 2.359 0.000 -4.316) 4.919 5.994 ( 0.668 0.000 -0.720) 0.982 6.345 ( 1.554 0.000 11.295) 11.401 6.359 ( 3.938 0.000 5.167) 6.497 6.392 ( 3.269 0.000 8.776) 9.365 6.527 ( -4.316 0.000 -1.915) 4.722 6.562 ( -2.086 0.000 1.121) 2.368 6.567 ( -2.597 0.000 0.138) 2.601 6.670 ( 0.193 0.000 -0.389) 0.434 6.688 ( -0.318 0.000 -0.414) 0.522 6.825 ( -1.929 0.000 -0.545) 2.004 6.843 ( -1.619 0.000 -2.021) 2.590 6.932 ( 0.275 0.000 -3.278) 3.289 6.954 ( -2.527 0.000 -1.571) 2.975 7.054 ( 1.647 0.000 -1.739) 2.395 7.117 ( -4.393 0.000 0.936) 4.491 7.239 ( 1.925 0.000 -0.762) 2.070 7.247 ( -0.277 0.000 -5.559) 5.566 7.303 ( 0.857 0.000 -3.872) 3.966 7.306 ( -0.068 0.000 -7.266) 7.267 7.367 ( 3.161 0.000 -4.057) 5.143 7.453 ( 1.250 0.000 1.857) 2.239 7.463 ( -1.886 0.000 6.532) 6.799 7.468 ( 0.957 0.000 0.382) 1.031 7.497 ( 0.128 0.000 6.090) 6.092 7.527 ( -3.799 0.000 1.944) 4.268 7.560 ( 0.930 0.000 -2.883) 3.030 7.610 ( -3.534 0.000 -3.371) 4.884 7.705 ( 0.981 0.000 -4.436) 4.543 7.708 ( 1.249 0.000 -4.417) 4.590 7.837 ( 2.503 0.000 -3.915) 4.646 7.841 ( 0.021 0.000 -2.817) 2.817 7.891 ( 3.878 0.000 -7.267) 8.238 7.952 ( 0.404 0.000 -7.817) 7.828 8.129 ( 0.455 0.000 -8.509) 8.521 8.137 ( -0.429 0.000 -9.412) 9.422 ======================= Grid point 21 (11/28) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 6.033 13.426) 14.719 0.841 ( 0.000 -5.942 13.108) 14.392 0.983 ( 0.000 3.309 8.654) 9.265 0.985 ( 0.000 0.908 15.806) 15.833 1.053 ( 0.000 -0.238 15.352) 15.353 1.058 ( 0.000 -1.553 6.632) 6.812 1.111 ( 0.000 1.507 5.574) 5.774 1.203 ( 0.000 2.357 11.354) 11.596 1.214 ( 0.000 -2.696 3.924) 4.761 1.217 ( 0.000 -0.104 5.452) 5.453 1.280 ( 0.000 4.105 -0.008) 4.105 1.294 ( 0.000 0.059 5.065) 5.066 1.347 ( 0.000 -3.275 5.457) 6.364 1.358 ( 0.000 -0.961 7.631) 7.692 1.434 ( 0.000 -2.285 4.317) 4.885 1.463 ( 0.000 -4.348 5.432) 6.958 1.474 ( 0.000 0.424 3.128) 3.157 1.478 ( 0.000 0.085 2.741) 2.743 1.579 ( 0.000 4.255 12.540) 13.242 1.599 ( 0.000 0.991 9.232) 9.285 1.612 ( 0.000 2.943 9.877) 10.306 1.665 ( 0.000 -3.835 10.736) 11.400 1.703 ( 0.000 1.306 4.283) 4.477 1.747 ( 0.000 -0.372 4.825) 4.839 1.761 ( 0.000 0.759 7.191) 7.231 1.812 ( 0.000 -4.936 5.154) 7.136 1.818 ( 0.000 0.090 3.552) 3.553 1.834 ( 0.000 -1.733 6.399) 6.630 1.852 ( 0.000 1.561 11.990) 12.092 1.877 ( 0.000 -0.691 4.184) 4.240 1.885 ( 0.000 -0.333 8.802) 8.808 1.913 ( 0.000 -3.050 14.926) 15.234 1.945 ( 0.000 2.324 0.742) 2.440 1.966 ( 0.000 -0.480 3.214) 3.250 2.011 ( 0.000 1.117 10.202) 10.263 2.030 ( 0.000 -0.017 6.582) 6.582 2.070 ( 0.000 1.099 4.632) 4.761 2.093 ( 0.000 -0.775 4.866) 4.927 2.195 ( 0.000 2.065 4.099) 4.590 2.224 ( 0.000 -0.597 3.708) 3.756 2.234 ( 0.000 1.424 5.323) 5.510 2.266 ( 0.000 -1.904 5.153) 5.494 2.281 ( 0.000 6.578 6.247) 9.072 2.393 ( 0.000 -4.899 4.437) 6.610 2.408 ( 0.000 1.486 8.340) 8.471 2.410 ( 0.000 2.286 6.904) 7.273 2.451 ( 0.000 1.636 2.746) 3.196 2.503 ( 0.000 -2.101 0.489) 2.157 2.551 ( 0.000 2.613 3.180) 4.116 2.580 ( 0.000 4.508 0.283) 4.517 2.628 ( 0.000 -4.434 -1.603) 4.715 2.667 ( 0.000 -4.755 3.410) 5.852 2.760 ( 0.000 2.188 0.340) 2.214 2.805 ( 0.000 -2.314 -0.434) 2.355 2.827 ( 0.000 3.646 -1.349) 3.888 2.876 ( 0.000 -1.400 -0.436) 1.466 2.950 ( 0.000 1.247 0.626) 1.395 2.955 ( 0.000 0.718 -0.547) 0.902 3.189 ( 0.000 1.173 -4.183) 4.344 3.218 ( 0.000 -1.517 -2.325) 2.776 4.176 ( 0.000 5.512 3.684) 6.630 4.200 ( 0.000 1.918 -0.471) 1.974 4.215 ( 0.000 10.065 0.750) 10.093 4.277 ( 0.000 5.147 0.231) 5.152 4.479 ( 0.000 -0.210 -3.664) 3.670 4.485 ( 0.000 0.128 -2.491) 2.494 4.517 ( 0.000 3.158 -2.421) 3.979 4.582 ( 0.000 -3.130 -6.262) 7.001 4.677 ( 0.000 4.769 -8.539) 9.781 4.755 ( 0.000 -1.295 -14.393) 14.451 4.962 ( 0.000 -1.933 5.792) 6.106 4.988 ( 0.000 -4.329 4.126) 5.980 4.992 ( 0.000 -5.112 0.119) 5.113 5.055 ( 0.000 -11.152 5.710) 12.529 5.118 ( 0.000 1.329 8.672) 8.773 5.189 ( 0.000 -8.248 8.404) 11.776 5.513 ( 0.000 7.675 3.227) 8.326 5.617 ( 0.000 -3.165 -2.012) 3.750 5.659 ( 0.000 0.108 -0.171) 0.202 5.718 ( 0.000 -5.050 -1.815) 5.367 5.788 ( 0.000 1.495 -14.157) 14.236 5.827 ( 0.000 -1.411 -12.678) 12.756 5.868 ( 0.000 0.200 0.858) 0.881 5.888 ( 0.000 -1.577 -2.513) 2.967 5.979 ( 0.000 0.229 -7.295) 7.298 5.985 ( 0.000 -0.521 -10.752) 10.764 6.265 ( 0.000 -0.112 7.402) 7.403 6.285 ( 0.000 -2.175 8.587) 8.858 6.478 ( 0.000 5.450 6.963) 8.842 6.534 ( 0.000 -3.341 -3.043) 4.519 6.561 ( 0.000 2.205 -0.815) 2.351 6.654 ( 0.000 -2.552 0.896) 2.705 6.701 ( 0.000 3.328 2.789) 4.342 6.702 ( 0.000 4.038 -1.206) 4.214 6.847 ( 0.000 -4.166 2.451) 4.834 6.863 ( 0.000 -4.493 -2.197) 5.001 6.913 ( 0.000 2.897 -3.596) 4.618 6.980 ( 0.000 -3.325 -4.763) 5.809 7.060 ( 0.000 0.464 1.375) 1.451 7.086 ( 0.000 -0.968 -3.279) 3.419 7.234 ( 0.000 1.194 -3.807) 3.990 7.254 ( 0.000 -0.550 -4.814) 4.845 7.315 ( 0.000 1.253 -4.563) 4.732 7.325 ( 0.000 0.630 -0.641) 0.899 7.355 ( 0.000 -1.554 -6.198) 6.390 7.367 ( 0.000 -2.283 2.093) 3.097 7.430 ( 0.000 0.744 2.630) 2.733 7.452 ( 0.000 -1.429 9.886) 9.989 7.567 ( 0.000 1.671 -4.705) 4.993 7.600 ( 0.000 0.425 -4.221) 4.242 7.615 ( 0.000 2.542 2.176) 3.347 7.655 ( 0.000 1.533 -1.791) 2.358 7.661 ( 0.000 -2.344 -1.206) 2.635 7.663 ( 0.000 1.058 -6.067) 6.158 7.761 ( 0.000 1.113 -3.785) 3.945 7.812 ( 0.000 -3.387 -2.037) 3.952 7.967 ( 0.000 7.856 -7.617) 10.942 7.988 ( 0.000 5.613 -7.565) 9.420 8.072 ( 0.000 -4.160 -7.524) 8.597 8.108 ( 0.000 -4.383 -8.690) 9.733 ======================= Grid point 22 (12/28) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 1.612 4.141 13.627) 14.333 0.775 ( -1.704 4.550 12.985) 13.864 0.849 ( -6.727 5.367 12.571) 15.234 0.904 ( -2.961 1.881 14.812) 15.221 0.936 ( -9.867 3.007 7.791) 12.927 0.958 ( -5.764 -0.936 11.554) 12.946 1.066 ( -0.048 -4.374 8.553) 9.606 1.086 ( -1.156 -4.310 5.789) 7.309 1.211 ( 0.065 0.067 6.042) 6.042 1.249 ( -1.307 -2.102 4.836) 5.432 1.331 ( 3.436 0.597 4.849) 5.973 1.357 ( 2.902 -3.659 4.107) 6.219 1.381 ( 0.577 -0.001 3.469) 3.517 1.405 ( -0.920 -2.397 2.363) 3.489 1.467 ( 2.690 -0.911 6.255) 6.869 1.494 ( 1.241 -3.498 5.902) 6.973 1.572 ( 5.279 1.013 5.388) 7.611 1.580 ( 4.318 -0.046 5.420) 6.930 1.622 ( 1.719 1.745 8.481) 8.827 1.643 ( 2.542 1.999 7.440) 8.113 1.653 ( 3.129 0.164 10.965) 11.404 1.691 ( 1.600 -2.116 9.181) 9.557 1.704 ( -1.043 1.484 5.621) 5.906 1.733 ( -3.296 -0.108 7.119) 7.846 1.771 ( -0.931 2.341 3.804) 4.562 1.791 ( 0.769 1.364 6.566) 6.750 1.798 ( -0.485 -0.318 5.228) 5.260 1.806 ( -0.821 1.100 4.736) 4.931 1.838 ( -0.668 0.103 9.030) 9.056 1.852 ( 0.212 -0.318 8.265) 8.274 1.883 ( 0.721 -1.513 8.852) 9.009 1.908 ( -0.722 -2.063 6.575) 6.929 1.986 ( 3.197 0.455 7.332) 8.012 2.004 ( 5.260 -2.118 9.098) 10.721 2.029 ( 0.492 1.573 5.014) 5.278 2.048 ( 0.008 0.303 4.857) 4.867 2.100 ( 1.658 0.960 7.073) 7.328 2.109 ( 1.235 -0.744 7.893) 8.024 2.159 ( -3.720 1.639 2.382) 4.711 2.178 ( -3.986 -0.528 3.376) 5.250 2.233 ( 0.317 2.018 6.704) 7.009 2.271 ( 1.141 -0.645 6.647) 6.775 2.308 ( -3.185 -0.164 7.650) 8.288 2.312 ( -1.044 -0.121 8.989) 9.050 2.333 ( -3.692 0.060 6.861) 7.792 2.367 ( -2.246 -1.747 4.649) 5.450 2.434 ( -1.682 2.503 4.732) 5.612 2.459 ( -3.493 0.735 2.265) 4.227 2.592 ( 3.444 0.557 2.051) 4.047 2.607 ( 2.318 -0.708 3.387) 4.165 2.656 ( 1.696 0.875 -2.328) 3.011 2.686 ( 1.134 -1.257 1.005) 1.969 2.751 ( -1.613 1.339 0.293) 2.116 2.772 ( -2.249 0.145 -0.774) 2.383 2.845 ( 1.200 0.919 -2.567) 2.979 2.864 ( -0.546 -0.597 -2.043) 2.197 2.980 ( 1.302 0.661 -1.602) 2.167 2.981 ( 1.322 0.574 -1.486) 2.070 3.182 ( -0.192 0.432 -3.453) 3.486 3.196 ( -1.314 -0.903 -2.480) 2.948 4.170 ( -0.004 5.986 3.212) 6.793 4.188 ( -1.201 7.292 0.962) 7.453 4.210 ( 0.365 3.523 2.431) 4.296 4.241 ( -2.180 3.927 1.033) 4.608 4.486 ( 0.982 1.718 -2.991) 3.586 4.497 ( 0.044 1.236 -2.723) 2.991 4.557 ( 2.030 2.473 -3.224) 4.542 4.579 ( 0.188 1.768 -5.733) 6.003 4.702 ( 2.096 -0.929 -5.710) 6.153 4.752 ( -1.104 -2.963 -8.434) 9.007 4.951 ( -0.617 -3.122 4.530) 5.537 4.960 ( -1.349 -4.448 3.766) 5.983 5.022 ( 1.666 -4.557 0.671) 4.898 5.052 ( -0.601 -7.803 2.425) 8.193 5.135 ( 1.513 -2.638 7.257) 7.868 5.175 ( -1.344 -6.978 7.196) 10.114 5.552 ( 3.237 6.808 4.733) 8.901 5.627 ( -2.643 2.436 3.544) 5.048 5.649 ( 2.512 -3.053 -0.768) 4.027 5.699 ( -1.293 -4.049 -0.723) 4.311 5.768 ( -0.266 2.804 -15.489) 15.743 5.805 ( -1.751 0.660 -6.155) 6.433 5.839 ( -1.383 -0.633 -16.606) 16.675 5.877 ( -3.215 -3.206 -8.538) 9.670 5.974 ( 1.314 0.642 -4.667) 4.891 5.987 ( 0.470 -0.671 -3.166) 3.270 6.323 ( 3.256 -0.436 7.419) 8.114 6.339 ( 5.128 -1.793 4.967) 7.361 6.428 ( -3.645 1.831 7.706) 8.719 6.478 ( -4.352 -3.707 0.435) 5.733 6.561 ( 0.062 2.891 2.061) 3.551 6.608 ( -4.095 0.869 4.700) 6.294 6.675 ( 0.565 1.054 -1.592) 1.991 6.703 ( -1.572 0.235 -0.216) 1.604 6.796 ( -0.387 -1.476 1.556) 2.179 6.819 ( -1.777 -2.655 0.115) 3.197 6.955 ( 1.877 2.689 -4.143) 5.284 6.987 ( -0.426 0.515 -5.283) 5.325 7.070 ( 1.457 2.118 -1.898) 3.196 7.112 ( -1.495 -1.318 -1.951) 2.789 7.217 ( 0.864 -0.682 -2.570) 2.796 7.231 ( -0.970 -1.420 -4.950) 5.240 7.300 ( -0.835 0.054 -3.707) 3.800 7.307 ( -0.541 -0.244 -5.872) 5.902 7.394 ( 2.986 1.333 0.562) 3.318 7.405 ( 1.267 -0.402 1.142) 1.752 7.433 ( -0.957 -1.839 6.904) 7.209 7.448 ( -0.536 -2.123 4.949) 5.412 7.535 ( -0.963 1.553 -4.611) 4.960 7.548 ( -1.615 -0.068 -4.226) 4.524 7.599 ( 0.293 3.963 -1.235) 4.161 7.631 ( -1.768 1.062 -3.770) 4.297 7.703 ( 1.622 0.157 -1.938) 2.533 7.722 ( 0.103 3.349 -2.292) 4.059 7.772 ( 3.008 -4.538 -1.057) 5.546 7.822 ( -0.686 -3.948 -2.069) 4.510 7.990 ( 1.511 7.017 -8.379) 11.033 8.003 ( 0.638 5.472 -8.218) 9.893 8.087 ( 1.166 -3.786 -8.513) 9.390 8.110 ( -0.319 -3.631 -8.806) 9.531 ======================= Grid point 27 (13/28) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 12.605) 12.605 1.064 ( 0.000 0.000 5.808) 5.808 1.168 ( 0.000 0.000 6.920) 6.920 1.176 ( 0.000 0.000 7.636) 7.636 1.219 ( 0.000 0.000 3.807) 3.807 1.242 ( 0.000 0.000 5.405) 5.405 1.258 ( 0.000 0.000 8.837) 8.837 1.314 ( 0.000 0.000 3.650) 3.650 1.355 ( 0.000 0.000 8.828) 8.828 1.370 ( 0.000 0.000 7.078) 7.078 1.372 ( 0.000 0.000 9.863) 9.863 1.450 ( 0.000 0.000 -2.204) 2.204 1.455 ( 0.000 0.000 1.021) 1.021 1.476 ( 0.000 0.000 4.028) 4.028 1.547 ( 0.000 0.000 1.499) 1.499 1.552 ( 0.000 0.000 6.486) 6.486 1.585 ( 0.000 0.000 9.778) 9.778 1.606 ( 0.000 0.000 10.058) 10.058 1.668 ( 0.000 0.000 7.046) 7.046 1.723 ( 0.000 0.000 1.370) 1.370 1.772 ( 0.000 0.000 1.420) 1.420 1.824 ( 0.000 0.000 -1.408) 1.408 1.831 ( 0.000 0.000 1.895) 1.895 1.846 ( 0.000 0.000 -1.042) 1.042 1.865 ( 0.000 0.000 -1.571) 1.571 1.886 ( 0.000 0.000 1.218) 1.218 1.895 ( 0.000 0.000 1.648) 1.648 1.897 ( 0.000 0.000 8.705) 8.705 1.901 ( 0.000 0.000 6.517) 6.517 1.975 ( 0.000 0.000 1.412) 1.412 1.996 ( 0.000 0.000 8.107) 8.107 2.046 ( 0.000 0.000 3.022) 3.022 2.127 ( 0.000 0.000 9.988) 9.988 2.127 ( 0.000 0.000 12.025) 12.025 2.130 ( 0.000 0.000 2.809) 2.809 2.220 ( 0.000 0.000 0.050) 0.050 2.229 ( 0.000 0.000 10.094) 10.094 2.253 ( 0.000 0.000 0.571) 0.571 2.274 ( 0.000 0.000 -1.583) 1.583 2.281 ( 0.000 0.000 9.610) 9.610 2.348 ( 0.000 0.000 7.778) 7.778 2.393 ( 0.000 0.000 7.300) 7.300 2.435 ( 0.000 0.000 5.099) 5.099 2.471 ( 0.000 0.000 10.275) 10.275 2.483 ( 0.000 0.000 4.919) 4.919 2.502 ( 0.000 0.000 -2.524) 2.524 2.541 ( 0.000 0.000 9.012) 9.012 2.570 ( 0.000 0.000 9.074) 9.074 2.586 ( 0.000 0.000 5.362) 5.362 2.686 ( 0.000 0.000 0.068) 0.068 2.700 ( 0.000 0.000 -0.537) 0.537 2.740 ( 0.000 0.000 2.021) 2.021 2.752 ( 0.000 0.000 9.350) 9.350 2.798 ( 0.000 0.000 -1.832) 1.832 2.830 ( 0.000 0.000 4.873) 4.873 2.885 ( 0.000 0.000 -0.310) 0.310 2.885 ( 0.000 0.000 -3.196) 3.196 2.891 ( 0.000 0.000 -4.431) 4.431 3.113 ( 0.000 0.000 -0.771) 0.771 3.213 ( 0.000 0.000 -0.589) 0.589 4.051 ( 0.000 0.000 -8.070) 8.070 4.087 ( 0.000 0.000 -17.750) 17.750 4.113 ( 0.000 0.000 -2.803) 2.803 4.142 ( 0.000 0.000 1.554) 1.554 4.244 ( 0.000 0.000 -12.712) 12.712 4.372 ( 0.000 0.000 -3.348) 3.348 4.386 ( 0.000 0.000 -5.752) 5.752 4.426 ( 0.000 0.000 -3.460) 3.460 4.527 ( 0.000 0.000 3.828) 3.828 4.568 ( 0.000 0.000 3.155) 3.155 5.005 ( 0.000 0.000 -5.081) 5.081 5.039 ( 0.000 0.000 -9.549) 9.549 5.065 ( 0.000 0.000 -6.550) 6.550 5.125 ( 0.000 0.000 -14.075) 14.075 5.362 ( 0.000 0.000 -11.943) 11.943 5.426 ( 0.000 0.000 -14.704) 14.704 5.499 ( 0.000 0.000 11.869) 11.869 5.531 ( 0.000 0.000 15.366) 15.366 5.596 ( 0.000 0.000 0.703) 0.703 5.617 ( 0.000 0.000 3.982) 3.982 5.630 ( 0.000 0.000 1.778) 1.778 5.658 ( 0.000 0.000 -5.202) 5.202 5.855 ( 0.000 0.000 7.391) 7.391 6.056 ( 0.000 0.000 8.270) 8.270 6.068 ( 0.000 0.000 6.705) 6.705 6.095 ( 0.000 0.000 14.024) 14.024 6.361 ( 0.000 0.000 1.368) 1.368 6.456 ( 0.000 0.000 -5.324) 5.324 6.475 ( 0.000 0.000 1.849) 1.849 6.488 ( 0.000 0.000 -3.175) 3.175 6.607 ( 0.000 0.000 -6.121) 6.121 6.638 ( 0.000 0.000 -1.941) 1.941 6.700 ( 0.000 0.000 10.233) 10.233 6.714 ( 0.000 0.000 5.864) 5.864 6.771 ( 0.000 0.000 -4.171) 4.171 6.799 ( 0.000 0.000 -4.331) 4.331 6.800 ( 0.000 0.000 -6.589) 6.589 6.872 ( 0.000 0.000 -7.308) 7.308 7.021 ( 0.000 0.000 -11.045) 11.045 7.028 ( 0.000 0.000 -4.230) 4.230 7.091 ( 0.000 0.000 -8.772) 8.772 7.157 ( 0.000 0.000 -11.266) 11.266 7.171 ( 0.000 0.000 -6.916) 6.916 7.224 ( 0.000 0.000 3.571) 3.571 7.280 ( 0.000 0.000 -5.750) 5.750 7.375 ( 0.000 0.000 -0.989) 0.989 7.411 ( 0.000 0.000 -9.822) 9.822 7.428 ( 0.000 0.000 -1.370) 1.370 7.484 ( 0.000 0.000 -7.739) 7.739 7.535 ( 0.000 0.000 -6.744) 6.744 7.589 ( 0.000 0.000 -2.952) 2.952 7.605 ( 0.000 0.000 -1.779) 1.779 7.676 ( 0.000 0.000 -0.383) 0.383 7.684 ( 0.000 0.000 -2.720) 2.720 7.764 ( 0.000 0.000 6.826) 6.826 7.786 ( 0.000 0.000 -1.071) 1.071 7.839 ( 0.000 0.000 7.369) 7.369 7.867 ( 0.000 0.000 6.117) 6.117 7.992 ( 0.000 0.000 -2.612) 2.612 8.013 ( 0.000 0.000 -0.965) 0.965 ======================= Grid point 28 (14/28) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.744 0.000 12.267) 12.290 0.993 ( -4.198 0.000 9.387) 10.283 1.081 ( -4.476 0.000 10.701) 11.599 1.089 ( -4.287 0.000 13.780) 14.431 1.164 ( -0.138 0.000 8.764) 8.765 1.194 ( -2.784 0.000 11.908) 12.229 1.297 ( 1.717 0.000 7.217) 7.419 1.321 ( 0.793 0.000 4.883) 4.947 1.353 ( -1.241 0.000 8.583) 8.673 1.358 ( -0.248 0.000 6.131) 6.136 1.424 ( 2.080 0.000 4.913) 5.335 1.443 ( -0.737 0.000 1.575) 1.739 1.448 ( 0.639 0.000 -1.294) 1.444 1.489 ( -1.554 0.000 0.773) 1.736 1.592 ( 2.675 0.000 3.485) 4.393 1.593 ( 2.703 0.000 2.669) 3.799 1.668 ( 3.397 0.000 5.428) 6.404 1.682 ( 3.575 0.000 5.954) 6.945 1.724 ( 2.332 0.000 5.974) 6.413 1.727 ( 0.135 0.000 2.923) 2.926 1.750 ( 2.888 0.000 0.270) 2.900 1.795 ( -2.778 0.000 1.763) 3.290 1.796 ( -2.251 0.000 1.709) 2.826 1.826 ( -1.787 0.000 3.979) 4.362 1.849 ( 0.294 0.000 1.162) 1.199 1.892 ( -0.850 0.000 1.875) 2.058 1.892 ( 1.581 0.000 3.054) 3.439 1.914 ( 0.427 0.000 7.559) 7.571 1.944 ( 2.763 0.000 0.966) 2.927 1.977 ( -0.620 0.000 6.642) 6.671 1.993 ( -1.557 0.000 2.406) 2.866 2.019 ( -0.778 0.000 1.908) 2.061 2.065 ( -2.024 0.000 3.327) 3.894 2.115 ( -2.653 0.000 2.490) 3.638 2.184 ( 0.369 0.000 1.671) 1.712 2.188 ( 1.311 0.000 2.314) 2.660 2.252 ( 1.171 0.000 6.350) 6.457 2.272 ( -0.471 0.000 9.217) 9.229 2.288 ( 0.415 0.000 7.752) 7.763 2.302 ( -0.043 0.000 4.604) 4.604 2.340 ( 2.135 0.000 4.568) 5.042 2.382 ( -0.455 0.000 4.085) 4.110 2.454 ( -0.135 0.000 5.571) 5.573 2.455 ( 1.248 0.000 6.207) 6.332 2.488 ( 0.471 0.000 10.152) 10.162 2.501 ( -0.161 0.000 6.135) 6.137 2.513 ( -0.161 0.000 5.863) 5.865 2.574 ( -2.888 0.000 8.348) 8.834 2.672 ( 4.441 0.000 5.495) 7.065 2.680 ( 1.206 0.000 8.002) 8.092 2.695 ( 1.267 0.000 1.378) 1.872 2.739 ( 1.200 0.000 3.943) 4.122 2.752 ( -1.820 0.000 1.448) 2.325 2.787 ( -1.294 0.000 0.645) 1.446 2.798 ( -2.133 0.000 3.806) 4.363 2.830 ( -3.398 0.000 -0.523) 3.437 2.910 ( 1.391 0.000 -3.250) 3.535 2.921 ( 1.197 0.000 -3.479) 3.679 3.112 ( 0.994 0.000 -2.259) 2.468 3.171 ( -3.100 0.000 -1.437) 3.417 4.091 ( 2.655 0.000 -4.376) 5.118 4.116 ( 1.384 0.000 -11.922) 12.002 4.129 ( 0.637 0.000 -3.149) 3.213 4.137 ( -0.717 0.000 0.901) 1.152 4.266 ( 2.643 0.000 -10.268) 10.603 4.342 ( -2.609 0.000 -6.379) 6.892 4.448 ( 3.031 0.000 -8.564) 9.084 4.452 ( 1.712 0.000 -5.612) 5.868 4.535 ( 0.857 0.000 2.180) 2.342 4.559 ( -0.840 0.000 2.362) 2.507 4.990 ( 0.262 0.000 -6.919) 6.924 5.024 ( -2.552 0.000 -6.734) 7.201 5.095 ( 2.747 0.000 -7.643) 8.122 5.118 ( -0.194 0.000 -12.828) 12.829 5.288 ( -4.105 0.000 -12.172) 12.846 5.301 ( -5.951 0.000 -12.638) 13.969 5.552 ( 1.365 0.000 13.412) 13.481 5.555 ( 1.654 0.000 7.295) 7.480 5.578 ( -0.376 0.000 2.260) 2.291 5.594 ( -1.469 0.000 5.081) 5.289 5.633 ( -0.524 0.000 1.541) 1.628 5.635 ( -1.215 0.000 -1.840) 2.205 5.891 ( 3.000 0.000 6.622) 7.270 5.976 ( -4.030 0.000 6.722) 7.838 6.117 ( 1.335 0.000 11.836) 11.911 6.122 ( 1.382 0.000 8.675) 8.784 6.389 ( 1.928 0.000 -0.719) 2.058 6.428 ( -1.425 0.000 -3.288) 3.584 6.493 ( 1.098 0.000 -1.374) 1.759 6.504 ( 0.274 0.000 -4.218) 4.226 6.616 ( 0.597 0.000 -3.404) 3.455 6.631 ( -0.608 0.000 -0.997) 1.168 6.685 ( -0.991 0.000 8.885) 8.940 6.687 ( -1.302 0.000 6.943) 7.064 6.775 ( 0.104 0.000 -3.205) 3.207 6.783 ( 0.221 0.000 -2.964) 2.973 6.834 ( 1.068 0.000 -5.768) 5.866 6.857 ( -1.232 0.000 -6.859) 6.969 7.025 ( 0.290 0.000 -4.547) 4.557 7.025 ( 0.338 0.000 -10.396) 10.401 7.095 ( 0.386 0.000 -7.727) 7.737 7.121 ( -2.000 0.000 -6.553) 6.851 7.136 ( -0.196 0.000 -7.894) 7.897 7.190 ( -4.626 0.000 -2.361) 5.194 7.332 ( 5.787 0.000 -1.985) 6.118 7.402 ( 0.706 0.000 -4.203) 4.261 7.415 ( -0.314 0.000 -6.745) 6.752 7.442 ( -3.188 0.000 -7.593) 8.235 7.453 ( 2.585 0.000 -2.796) 3.808 7.534 ( -3.198 0.000 -4.163) 5.250 7.593 ( 0.111 0.000 -4.014) 4.016 7.598 ( 0.336 0.000 -4.962) 4.974 7.647 ( 0.549 0.000 0.626) 0.833 7.668 ( -0.726 0.000 -0.150) 0.742 7.794 ( 0.434 0.000 -0.751) 0.867 7.798 ( 0.410 0.000 0.375) 0.556 7.856 ( 1.391 0.000 6.466) 6.614 7.871 ( 0.099 0.000 5.253) 5.254 8.013 ( 1.052 0.000 -0.758) 1.296 8.019 ( 0.322 0.000 -0.173) 0.365 ======================= Grid point 30 (15/28) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 5.023 11.798) 12.823 1.097 ( 0.000 -6.055 10.972) 12.532 1.120 ( 0.000 5.446 5.901) 8.030 1.169 ( 0.000 0.447 6.550) 6.565 1.231 ( 0.000 -1.066 6.005) 6.099 1.255 ( 0.000 -0.812 2.822) 2.936 1.289 ( 0.000 3.141 8.114) 8.701 1.311 ( 0.000 2.014 4.230) 4.685 1.347 ( 0.000 0.101 8.527) 8.528 1.375 ( 0.000 -3.846 2.630) 4.659 1.392 ( 0.000 -0.812 8.148) 8.189 1.398 ( 0.000 0.577 7.725) 7.747 1.425 ( 0.000 -1.634 2.525) 3.007 1.433 ( 0.000 -2.988 0.318) 3.005 1.533 ( 0.000 0.265 3.411) 3.421 1.558 ( 0.000 -1.487 4.821) 5.045 1.603 ( 0.000 1.519 10.802) 10.909 1.628 ( 0.000 -1.957 8.494) 8.717 1.704 ( 0.000 5.745 3.731) 6.850 1.734 ( 0.000 1.971 2.594) 3.258 1.784 ( 0.000 1.269 1.070) 1.660 1.788 ( 0.000 -2.973 3.667) 4.721 1.789 ( 0.000 -3.484 1.899) 3.968 1.818 ( 0.000 -1.807 2.336) 2.953 1.853 ( 0.000 0.921 0.552) 1.074 1.875 ( 0.000 -1.074 0.249) 1.103 1.882 ( 0.000 1.137 -0.600) 1.286 1.917 ( 0.000 -0.659 1.472) 1.613 1.971 ( 0.000 2.065 5.024) 5.432 1.985 ( 0.000 -0.484 9.182) 9.195 1.999 ( 0.000 2.314 3.525) 4.216 2.032 ( 0.000 -1.215 2.651) 2.916 2.118 ( 0.000 -0.487 7.349) 7.365 2.122 ( 0.000 -0.605 9.048) 9.068 2.160 ( 0.000 2.121 6.689) 7.017 2.195 ( 0.000 -1.547 7.094) 7.261 2.243 ( 0.000 0.081 0.791) 0.795 2.249 ( 0.000 0.098 2.268) 2.271 2.296 ( 0.000 2.071 8.708) 8.951 2.322 ( 0.000 2.206 -0.085) 2.208 2.347 ( 0.000 -0.063 7.110) 7.111 2.358 ( 0.000 -2.865 9.766) 10.177 2.446 ( 0.000 1.446 5.076) 5.278 2.479 ( 0.000 -1.305 -0.376) 1.358 2.502 ( 0.000 2.042 6.443) 6.759 2.516 ( 0.000 0.993 4.692) 4.795 2.560 ( 0.000 0.469 9.562) 9.574 2.569 ( 0.000 -1.038 7.411) 7.483 2.594 ( 0.000 3.572 5.826) 6.833 2.641 ( 0.000 -1.703 3.684) 4.058 2.735 ( 0.000 -0.868 8.695) 8.738 2.741 ( 0.000 1.410 0.972) 1.712 2.783 ( 0.000 -0.410 3.569) 3.593 2.788 ( 0.000 -1.106 -1.129) 1.581 2.789 ( 0.000 0.783 -0.306) 0.841 2.847 ( 0.000 -2.716 -2.233) 3.516 2.900 ( 0.000 1.025 -3.136) 3.299 2.908 ( 0.000 0.360 -3.103) 3.124 3.140 ( 0.000 2.563 -0.658) 2.646 3.190 ( 0.000 -2.268 -0.598) 2.345 4.085 ( 0.000 1.963 -14.599) 14.730 4.097 ( 0.000 0.618 -18.690) 18.700 4.186 ( 0.000 4.632 -1.983) 5.039 4.190 ( 0.000 3.738 -1.156) 3.912 4.312 ( 0.000 5.819 -4.097) 7.116 4.368 ( 0.000 0.309 -1.175) 1.215 4.437 ( 0.000 2.288 -6.417) 6.813 4.447 ( 0.000 1.174 -4.287) 4.445 4.541 ( 0.000 1.677 1.648) 2.351 4.568 ( 0.000 -0.179 1.921) 1.930 4.957 ( 0.000 -3.988 -6.866) 7.940 4.973 ( 0.000 -1.250 -4.020) 4.210 4.997 ( 0.000 -5.950 -4.631) 7.540 5.051 ( 0.000 -8.069 -5.299) 9.653 5.341 ( 0.000 0.853 -15.621) 15.644 5.370 ( 0.000 -2.578 -11.839) 12.116 5.519 ( 0.000 0.051 10.067) 10.067 5.539 ( 0.000 -1.437 8.856) 8.972 5.593 ( 0.000 -0.227 -2.415) 2.426 5.614 ( 0.000 -2.699 -4.617) 5.348 5.623 ( 0.000 1.185 4.488) 4.642 5.631 ( 0.000 0.381 3.934) 3.952 5.913 ( 0.000 4.623 5.349) 7.070 5.999 ( 0.000 -4.503 6.435) 7.854 6.073 ( 0.000 1.382 10.159) 10.253 6.097 ( 0.000 -1.023 12.736) 12.777 6.362 ( 0.000 0.851 2.140) 2.303 6.408 ( 0.000 -3.825 3.302) 5.053 6.450 ( 0.000 0.073 -4.573) 4.574 6.479 ( 0.000 -2.431 -5.065) 5.618 6.623 ( 0.000 2.126 -4.100) 4.618 6.665 ( 0.000 -1.857 5.119) 5.445 6.675 ( 0.000 3.024 -1.375) 3.322 6.723 ( 0.000 -1.292 0.106) 1.297 6.797 ( 0.000 1.692 -4.872) 5.158 6.808 ( 0.000 0.565 -3.518) 3.563 6.826 ( 0.000 2.332 -4.131) 4.744 6.866 ( 0.000 -1.326 -5.683) 5.836 6.999 ( 0.000 -0.741 -6.730) 6.771 7.012 ( 0.000 -1.033 -9.819) 9.873 7.116 ( 0.000 1.405 -5.425) 5.604 7.142 ( 0.000 -1.474 -9.912) 10.021 7.158 ( 0.000 0.105 -6.361) 6.362 7.193 ( 0.000 -2.847 2.243) 3.624 7.303 ( 0.000 2.775 -4.719) 5.475 7.365 ( 0.000 -3.028 -5.881) 6.615 7.438 ( 0.000 3.371 -0.127) 3.374 7.444 ( 0.000 2.532 -6.256) 6.749 7.485 ( 0.000 -2.735 -5.717) 6.338 7.521 ( 0.000 -4.263 -2.689) 5.040 7.529 ( 0.000 3.971 -6.505) 7.622 7.610 ( 0.000 -3.800 -4.348) 5.774 7.721 ( 0.000 2.253 0.354) 2.281 7.727 ( 0.000 4.728 0.558) 4.760 7.749 ( 0.000 -1.129 4.018) 4.174 7.784 ( 0.000 -1.146 1.237) 1.686 7.876 ( 0.000 3.876 3.659) 5.331 7.917 ( 0.000 4.377 3.655) 5.702 7.954 ( 0.000 -3.530 -1.046) 3.682 7.992 ( 0.000 -2.715 -0.104) 2.717 ======================= Grid point 31 (16/28) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.430 4.458 11.159) 12.024 1.034 ( -3.455 2.226 10.327) 11.114 1.102 ( -0.267 2.663 9.557) 9.924 1.143 ( -3.882 4.303 10.014) 11.570 1.181 ( -0.707 0.629 9.027) 9.077 1.211 ( -2.926 1.296 11.970) 12.390 1.232 ( 0.224 -4.080 9.740) 10.562 1.282 ( -2.581 -4.091 9.019) 10.234 1.336 ( 0.461 0.126 6.878) 6.895 1.363 ( -1.609 -1.769 5.697) 6.179 1.406 ( 0.911 -2.215 1.498) 2.825 1.416 ( 0.134 -2.352 2.194) 3.219 1.433 ( 0.607 -0.224 2.407) 2.493 1.440 ( 0.114 -1.610 1.879) 2.478 1.583 ( 2.042 -0.372 3.309) 3.907 1.598 ( 1.302 -1.255 2.950) 3.460 1.680 ( 4.097 0.239 5.345) 6.739 1.689 ( 2.713 -0.153 5.581) 6.208 1.728 ( 0.895 2.485 1.475) 3.025 1.742 ( 0.011 0.600 2.039) 2.126 1.772 ( 0.362 0.047 3.661) 3.679 1.786 ( 2.207 0.972 1.772) 2.993 1.810 ( -0.251 1.724 2.625) 3.151 1.821 ( -0.819 0.806 3.460) 3.646 1.857 ( -0.019 -0.013 3.736) 3.736 1.865 ( 2.087 -2.091 2.187) 3.675 1.897 ( -0.046 0.295 2.699) 2.716 1.910 ( 2.603 -1.602 -0.252) 3.067 1.961 ( -1.971 2.160 5.285) 6.040 1.990 ( -0.219 0.424 6.105) 6.123 2.006 ( -1.591 0.227 4.693) 4.961 2.007 ( -1.841 -0.879 2.385) 3.138 2.081 ( -0.874 2.360 2.690) 3.683 2.113 ( -1.670 0.201 2.352) 2.891 2.178 ( -0.249 -0.962 2.777) 2.949 2.188 ( -0.899 -1.582 2.068) 2.754 2.227 ( 2.122 -0.397 3.972) 4.520 2.249 ( 0.143 -2.084 5.768) 6.135 2.304 ( -1.025 1.443 10.951) 11.093 2.317 ( -1.682 0.595 7.914) 8.113 2.360 ( 2.365 1.234 4.731) 5.431 2.376 ( 1.491 -0.502 3.758) 4.074 2.463 ( 1.210 0.928 5.322) 5.536 2.474 ( 0.277 0.239 3.887) 3.904 2.502 ( 0.571 1.482 7.571) 7.736 2.518 ( -0.339 1.267 9.078) 9.173 2.533 ( -0.408 1.703 5.933) 6.186 2.559 ( -1.674 -1.258 8.261) 8.522 2.672 ( 0.201 -0.540 6.415) 6.441 2.677 ( 2.316 -0.271 6.214) 6.637 2.690 ( 2.266 1.385 5.792) 6.372 2.731 ( -0.946 -1.936 3.762) 4.336 2.773 ( -0.390 0.681 1.362) 1.572 2.783 ( 0.066 -0.231 -1.534) 1.553 2.791 ( -1.537 0.965 2.293) 2.924 2.822 ( -2.380 -1.092 -0.943) 2.783 2.917 ( 1.261 0.590 -3.349) 3.627 2.923 ( 1.082 0.053 -3.316) 3.489 3.124 ( -0.411 1.253 -1.962) 2.364 3.154 ( -2.465 -1.587 -1.561) 3.321 4.131 ( 2.983 3.003 -12.662) 13.351 4.152 ( 2.778 1.510 -13.683) 14.044 4.184 ( 0.133 4.684 -1.360) 4.879 4.203 ( 0.129 3.676 -0.175) 3.682 4.322 ( 1.422 4.893 -5.941) 7.826 4.363 ( -0.758 1.030 -5.637) 5.781 4.434 ( 0.205 0.516 -4.444) 4.478 4.457 ( -0.321 -1.059 -5.925) 6.027 4.557 ( 1.128 2.096 1.584) 2.859 4.571 ( -0.017 0.888 2.159) 2.334 4.940 ( -0.297 -3.318 -5.422) 6.364 4.958 ( -1.812 -4.423 -5.096) 6.987 4.993 ( 0.563 -5.543 -7.070) 9.002 5.025 ( -1.971 -7.882 -6.625) 10.484 5.325 ( 1.140 5.204 -15.025) 15.942 5.380 ( -1.577 1.022 -16.419) 16.526 5.514 ( 0.142 -1.455 12.083) 12.171 5.536 ( -0.827 -2.839 7.499) 8.061 5.580 ( -0.930 1.293 0.827) 1.795 5.589 ( -1.566 0.096 2.320) 2.800 5.610 ( 0.441 -1.161 -1.565) 1.998 5.627 ( -0.532 -1.420 1.140) 1.897 5.892 ( -0.142 0.671 8.564) 8.591 5.936 ( -3.504 -3.486 7.999) 9.403 6.108 ( 1.771 0.565 9.988) 10.159 6.121 ( 0.772 -0.502 10.053) 10.095 6.384 ( 1.475 0.130 0.726) 1.649 6.408 ( -0.304 -1.867 0.716) 2.023 6.461 ( 0.759 -1.411 -2.011) 2.571 6.476 ( -0.373 -2.438 -3.288) 4.111 6.641 ( 1.082 2.469 -2.599) 3.744 6.661 ( -0.790 2.432 0.830) 2.689 6.676 ( 0.369 -0.678 3.453) 3.538 6.698 ( -1.559 -0.604 1.257) 2.092 6.778 ( -0.223 0.738 -3.168) 3.260 6.791 ( -0.715 -0.078 -3.213) 3.292 6.856 ( 1.002 1.551 -5.043) 5.371 6.866 ( -0.084 0.429 -5.672) 5.689 7.008 ( 0.447 -0.803 -7.594) 7.649 7.014 ( -0.070 -0.982 -9.643) 9.693 7.113 ( -0.559 1.849 -3.470) 3.972 7.118 ( -0.834 -0.030 -7.654) 7.699 7.126 ( -0.323 -0.730 -7.817) 7.858 7.158 ( -2.573 -2.622 -1.118) 3.840 7.363 ( 3.886 2.383 -5.191) 6.908 7.401 ( 0.838 -1.600 -8.394) 8.586 7.423 ( -0.699 1.338 -3.703) 3.999 7.432 ( -0.148 1.305 -3.049) 3.320 7.499 ( -0.120 0.622 -0.736) 0.972 7.508 ( 1.178 -1.182 -4.652) 4.943 7.533 ( -1.191 -3.224 -3.460) 4.877 7.549 ( -3.413 -1.269 -3.693) 5.186 7.708 ( 0.213 2.128 1.261) 2.482 7.719 ( -0.496 2.527 1.170) 2.829 7.775 ( 1.011 -0.674 -2.026) 2.362 7.790 ( -0.149 -0.933 -2.103) 2.305 7.903 ( 1.501 3.951 4.484) 6.162 7.919 ( 0.047 3.951 4.158) 5.736 7.983 ( 1.594 -2.616 0.310) 3.079 7.999 ( 0.211 -2.484 0.144) 2.497 ======================= Grid point 36 (17/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 0.000 10.173) 10.173 1.190 ( 0.000 0.000 6.385) 6.385 1.268 ( 0.000 0.000 4.900) 4.900 1.303 ( 0.000 0.000 4.015) 4.015 1.335 ( 0.000 0.000 5.375) 5.375 1.344 ( 0.000 0.000 4.475) 4.475 1.380 ( 0.000 0.000 -3.152) 3.152 1.383 ( 0.000 0.000 2.785) 2.785 1.393 ( 0.000 0.000 3.471) 3.471 1.397 ( 0.000 0.000 -2.192) 2.192 1.474 ( 0.000 0.000 0.680) 0.680 1.488 ( 0.000 0.000 3.527) 3.527 1.518 ( 0.000 0.000 3.439) 3.439 1.539 ( 0.000 0.000 2.574) 2.574 1.573 ( 0.000 0.000 -0.368) 0.368 1.637 ( 0.000 0.000 0.448) 0.448 1.693 ( 0.000 0.000 -5.621) 5.621 1.694 ( 0.000 0.000 -5.755) 5.755 1.733 ( 0.000 0.000 -1.063) 1.063 1.745 ( 0.000 0.000 1.400) 1.400 1.792 ( 0.000 0.000 -2.339) 2.339 1.800 ( 0.000 0.000 3.574) 3.574 1.819 ( 0.000 0.000 8.230) 8.230 1.843 ( 0.000 0.000 1.024) 1.024 1.878 ( 0.000 0.000 3.773) 3.773 1.894 ( 0.000 0.000 -0.128) 0.128 1.944 ( 0.000 0.000 -3.774) 3.774 1.978 ( 0.000 0.000 2.175) 2.175 1.992 ( 0.000 0.000 5.692) 5.692 2.075 ( 0.000 0.000 5.482) 5.482 2.085 ( 0.000 0.000 2.018) 2.018 2.118 ( 0.000 0.000 1.745) 1.745 2.164 ( 0.000 0.000 2.689) 2.689 2.169 ( 0.000 0.000 -3.833) 3.833 2.201 ( 0.000 0.000 -1.289) 1.289 2.238 ( 0.000 0.000 0.955) 0.955 2.272 ( 0.000 0.000 0.963) 0.963 2.277 ( 0.000 0.000 2.117) 2.117 2.356 ( 0.000 0.000 -2.787) 2.787 2.370 ( 0.000 0.000 2.397) 2.397 2.463 ( 0.000 0.000 -3.485) 3.485 2.466 ( 0.000 0.000 2.343) 2.343 2.487 ( 0.000 0.000 3.311) 3.311 2.500 ( 0.000 0.000 5.284) 5.284 2.544 ( 0.000 0.000 -2.933) 2.933 2.600 ( 0.000 0.000 -1.761) 1.761 2.627 ( 0.000 0.000 -5.344) 5.344 2.643 ( 0.000 0.000 9.049) 9.049 2.744 ( 0.000 0.000 12.614) 12.614 2.750 ( 0.000 0.000 -0.769) 0.769 2.823 ( 0.000 0.000 1.716) 1.716 2.847 ( 0.000 0.000 5.835) 5.835 2.847 ( 0.000 0.000 12.128) 12.128 2.859 ( 0.000 0.000 0.778) 0.778 2.876 ( 0.000 0.000 6.506) 6.506 2.901 ( 0.000 0.000 7.068) 7.068 2.961 ( 0.000 0.000 8.227) 8.227 3.011 ( 0.000 0.000 12.690) 12.690 3.118 ( 0.000 0.000 1.397) 1.397 3.217 ( 0.000 0.000 1.176) 1.176 3.809 ( 0.000 0.000 -4.788) 4.788 3.913 ( 0.000 0.000 -0.791) 0.791 4.067 ( 0.000 0.000 -1.532) 1.532 4.090 ( 0.000 0.000 -9.632) 9.632 4.174 ( 0.000 0.000 2.591) 2.591 4.284 ( 0.000 0.000 -4.906) 4.906 4.337 ( 0.000 0.000 -3.759) 3.759 4.417 ( 0.000 0.000 4.463) 4.463 4.462 ( 0.000 0.000 -16.113) 16.113 4.529 ( 0.000 0.000 -1.901) 1.901 4.806 ( 0.000 0.000 -10.987) 10.987 4.860 ( 0.000 0.000 -11.096) 11.096 4.862 ( 0.000 0.000 -9.129) 9.129 4.902 ( 0.000 0.000 -4.273) 4.273 5.237 ( 0.000 0.000 4.239) 4.239 5.300 ( 0.000 0.000 5.559) 5.559 5.621 ( 0.000 0.000 -2.255) 2.255 5.625 ( 0.000 0.000 3.055) 3.055 5.655 ( 0.000 0.000 2.836) 2.836 5.685 ( 0.000 0.000 0.760) 0.760 5.710 ( 0.000 0.000 6.469) 6.469 5.804 ( 0.000 0.000 8.942) 8.942 6.065 ( 0.000 0.000 8.803) 8.803 6.129 ( 0.000 0.000 -1.409) 1.409 6.156 ( 0.000 0.000 -1.393) 1.393 6.230 ( 0.000 0.000 -0.854) 0.854 6.265 ( 0.000 0.000 -16.934) 16.934 6.418 ( 0.000 0.000 2.908) 2.908 6.436 ( 0.000 0.000 2.379) 2.379 6.482 ( 0.000 0.000 -0.205) 0.205 6.521 ( 0.000 0.000 0.661) 0.661 6.584 ( 0.000 0.000 -3.104) 3.104 6.657 ( 0.000 0.000 -6.830) 6.830 6.665 ( 0.000 0.000 -12.263) 12.263 6.702 ( 0.000 0.000 -2.462) 2.462 6.712 ( 0.000 0.000 -7.458) 7.458 6.745 ( 0.000 0.000 -1.450) 1.450 6.802 ( 0.000 0.000 -3.650) 3.650 6.835 ( 0.000 0.000 -4.474) 4.474 6.891 ( 0.000 0.000 -7.688) 7.688 6.971 ( 0.000 0.000 -4.383) 4.383 6.988 ( 0.000 0.000 0.912) 0.912 7.086 ( 0.000 0.000 -11.462) 11.462 7.106 ( 0.000 0.000 -1.494) 1.494 7.250 ( 0.000 0.000 -0.993) 0.993 7.254 ( 0.000 0.000 -2.385) 2.385 7.310 ( 0.000 0.000 -5.453) 5.453 7.393 ( 0.000 0.000 -0.648) 0.648 7.395 ( 0.000 0.000 -7.160) 7.160 7.426 ( 0.000 0.000 2.850) 2.850 7.514 ( 0.000 0.000 -4.334) 4.334 7.585 ( 0.000 0.000 1.444) 1.444 7.640 ( 0.000 0.000 -0.546) 0.546 7.654 ( 0.000 0.000 0.764) 0.764 7.768 ( 0.000 0.000 -3.259) 3.259 7.789 ( 0.000 0.000 1.241) 1.241 8.047 ( 0.000 0.000 9.789) 9.789 8.056 ( 0.000 0.000 8.940) 8.940 8.080 ( 0.000 0.000 7.599) 7.599 8.094 ( 0.000 0.000 6.407) 6.407 ======================= Grid point 37 (18/28) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.010 0.000 9.897) 9.898 1.177 ( -0.890 0.000 8.320) 8.368 1.265 ( -0.769 0.000 6.717) 6.761 1.285 ( -1.134 0.000 5.528) 5.643 1.309 ( 0.989 0.000 5.413) 5.503 1.354 ( -1.784 0.000 3.225) 3.686 1.373 ( 0.168 0.000 -2.225) 2.231 1.374 ( 0.459 0.000 0.660) 0.804 1.435 ( 2.442 0.000 3.070) 3.922 1.441 ( 1.918 0.000 0.990) 2.158 1.469 ( -1.078 0.000 1.929) 2.210 1.472 ( -0.163 0.000 1.546) 1.555 1.523 ( -0.141 0.000 3.840) 3.843 1.524 ( -0.879 0.000 2.590) 2.735 1.601 ( 2.403 0.000 -1.779) 2.990 1.635 ( -0.312 0.000 -0.460) 0.556 1.691 ( 0.376 0.000 -4.593) 4.609 1.709 ( 1.498 0.000 -5.070) 5.286 1.716 ( -1.265 0.000 -1.891) 2.275 1.747 ( -1.015 0.000 -2.202) 2.425 1.808 ( 1.600 0.000 0.154) 1.607 1.836 ( -0.080 0.000 2.038) 2.040 1.847 ( 1.900 0.000 3.829) 4.274 1.860 ( 0.884 0.000 -1.192) 1.484 1.885 ( 2.592 0.000 3.910) 4.691 1.905 ( 0.799 0.000 1.702) 1.880 1.914 ( -2.170 0.000 -0.117) 2.173 1.975 ( 0.421 0.000 0.604) 0.736 1.996 ( -0.048 0.000 1.603) 1.604 2.029 ( -5.763 0.000 3.491) 6.738 2.065 ( -1.628 0.000 1.662) 2.327 2.082 ( -1.321 0.000 3.187) 3.450 2.146 ( 0.846 0.000 1.444) 1.673 2.154 ( 0.166 0.000 0.711) 0.730 2.164 ( -0.670 0.000 2.881) 2.958 2.198 ( -2.710 0.000 2.383) 3.608 2.293 ( 2.035 0.000 0.835) 2.200 2.342 ( 2.218 0.000 0.520) 2.278 2.382 ( -0.889 0.000 1.752) 1.964 2.410 ( 0.453 0.000 1.838) 1.893 2.425 ( 0.156 0.000 1.121) 1.132 2.449 ( -0.311 0.000 0.373) 0.486 2.484 ( 1.979 0.000 -1.811) 2.683 2.487 ( -0.116 0.000 2.030) 2.034 2.549 ( 0.018 0.000 0.756) 0.756 2.606 ( -3.183 0.000 -1.826) 3.669 2.680 ( 2.734 0.000 6.305) 6.872 2.727 ( 5.811 0.000 -2.971) 6.526 2.735 ( -0.640 0.000 10.204) 10.224 2.757 ( 1.791 0.000 -1.337) 2.235 2.809 ( -0.942 0.000 1.313) 1.616 2.826 ( -1.998 0.000 5.153) 5.526 2.846 ( -1.017 0.000 9.748) 9.801 2.859 ( -0.769 0.000 3.230) 3.321 2.861 ( -0.032 0.000 6.850) 6.850 2.873 ( -0.324 0.000 7.365) 7.372 3.022 ( 1.377 0.000 11.659) 11.740 3.038 ( 4.055 0.000 11.498) 12.192 3.086 ( -1.747 0.000 0.703) 1.883 3.162 ( -4.320 0.000 2.062) 4.787 3.881 ( 5.059 0.000 -4.984) 7.102 3.945 ( 0.659 0.000 -2.643) 2.724 4.084 ( 0.785 0.000 -2.985) 3.086 4.090 ( 0.050 0.000 -7.808) 7.808 4.236 ( 5.040 0.000 3.682) 6.242 4.320 ( -1.768 0.000 -2.634) 3.172 4.348 ( 4.761 0.000 -3.430) 5.868 4.386 ( -2.051 0.000 0.485) 2.108 4.399 ( -3.417 0.000 -16.979) 17.320 4.478 ( -4.658 0.000 -4.309) 6.345 4.801 ( 0.490 0.000 -8.829) 8.843 4.831 ( -1.831 0.000 -9.243) 9.423 4.884 ( 0.832 0.000 -10.988) 11.019 4.895 ( -0.506 0.000 -6.476) 6.495 5.210 ( -1.304 0.000 6.708) 6.833 5.230 ( -3.537 0.000 8.498) 9.205 5.633 ( 0.396 0.000 2.738) 2.766 5.638 ( 0.385 0.000 0.834) 0.919 5.667 ( 0.696 0.000 2.579) 2.672 5.674 ( -0.225 0.000 2.051) 2.063 5.735 ( 1.836 0.000 3.675) 4.108 5.782 ( -1.803 0.000 6.281) 6.534 6.060 ( 0.015 0.000 6.916) 6.916 6.083 ( -2.063 0.000 1.868) 2.783 6.196 ( 2.241 0.000 -2.546) 3.392 6.228 ( -0.463 0.000 -1.044) 1.142 6.328 ( 3.897 0.000 -11.373) 12.022 6.399 ( -1.941 0.000 -1.208) 2.286 6.442 ( 0.814 0.000 0.134) 0.824 6.469 ( -0.922 0.000 -0.355) 0.988 6.513 ( -0.402 0.000 0.190) 0.444 6.530 ( -2.438 0.000 -5.529) 6.043 6.666 ( 0.842 0.000 -6.287) 6.343 6.690 ( -0.784 0.000 -6.640) 6.686 6.717 ( 0.749 0.000 -3.536) 3.614 6.730 ( 2.994 0.000 -5.914) 6.629 6.736 ( -0.732 0.000 -2.048) 2.175 6.785 ( -1.578 0.000 -4.174) 4.462 6.841 ( 0.563 0.000 -4.445) 4.480 6.866 ( -1.532 0.000 -5.427) 5.639 6.976 ( 0.303 0.000 -6.388) 6.395 6.983 ( -0.316 0.000 -4.198) 4.210 7.095 ( 0.576 0.000 -4.531) 4.567 7.107 ( -0.348 0.000 0.391) 0.523 7.222 ( 0.791 0.000 -4.477) 4.547 7.269 ( -2.624 0.000 -5.532) 6.123 7.329 ( 3.249 0.000 -3.186) 4.550 7.382 ( -1.132 0.000 -3.594) 3.768 7.408 ( 0.538 0.000 -3.997) 4.033 7.420 ( -0.468 0.000 0.057) 0.472 7.514 ( 0.277 0.000 -2.344) 2.360 7.544 ( -2.368 0.000 -0.091) 2.369 7.639 ( 0.050 0.000 -0.056) 0.075 7.645 ( -0.464 0.000 0.889) 1.002 7.785 ( 0.952 0.000 -0.558) 1.103 7.795 ( 0.136 0.000 1.137) 1.145 8.051 ( 0.337 0.000 9.104) 9.110 8.056 ( -0.022 0.000 8.713) 8.713 8.100 ( 1.000 0.000 6.888) 6.960 8.105 ( 0.533 0.000 6.488) 6.510 ======================= Grid point 39 (19/28) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 3.334 8.568) 9.194 1.247 ( 0.000 4.947 6.423) 8.107 1.269 ( 0.000 -2.507 5.319) 5.881 1.298 ( 0.000 0.457 5.880) 5.898 1.325 ( 0.000 0.062 3.685) 3.685 1.337 ( 0.000 -0.858 3.822) 3.917 1.373 ( 0.000 -1.504 3.099) 3.445 1.374 ( 0.000 -0.538 -0.345) 0.639 1.404 ( 0.000 0.695 -1.900) 2.023 1.413 ( 0.000 1.662 1.919) 2.538 1.453 ( 0.000 -0.903 1.410) 1.674 1.476 ( 0.000 -1.080 3.256) 3.430 1.521 ( 0.000 -1.096 4.075) 4.220 1.523 ( 0.000 -0.083 3.729) 3.730 1.580 ( 0.000 1.123 -0.095) 1.127 1.628 ( 0.000 -2.988 0.946) 3.134 1.688 ( 0.000 0.522 -3.842) 3.877 1.696 ( 0.000 0.290 -6.454) 6.460 1.703 ( 0.000 -0.107 -6.175) 6.176 1.730 ( 0.000 -1.899 -1.889) 2.679 1.803 ( 0.000 2.335 2.954) 3.766 1.821 ( 0.000 0.253 7.814) 7.818 1.846 ( 0.000 1.135 2.124) 2.408 1.861 ( 0.000 -1.309 3.296) 3.546 1.867 ( 0.000 1.709 0.632) 1.822 1.873 ( 0.000 0.129 0.126) 0.180 1.917 ( 0.000 -1.103 2.240) 2.497 1.949 ( 0.000 -3.127 2.158) 3.799 2.059 ( 0.000 3.692 3.167) 4.864 2.079 ( 0.000 -0.326 2.426) 2.448 2.084 ( 0.000 1.149 3.452) 3.638 2.125 ( 0.000 -0.751 3.454) 3.535 2.172 ( 0.000 0.743 -1.144) 1.364 2.190 ( 0.000 0.314 2.429) 2.449 2.200 ( 0.000 0.451 -2.857) 2.892 2.213 ( 0.000 -0.664 -1.321) 1.479 2.267 ( 0.000 0.681 0.381) 0.780 2.314 ( 0.000 -3.253 -1.442) 3.559 2.331 ( 0.000 3.926 1.358) 4.154 2.376 ( 0.000 -0.218 1.296) 1.314 2.433 ( 0.000 -1.976 -1.245) 2.336 2.442 ( 0.000 -2.929 1.735) 3.404 2.478 ( 0.000 0.278 1.369) 1.397 2.490 ( 0.000 -0.337 1.076) 1.128 2.568 ( 0.000 1.357 -0.664) 1.511 2.590 ( 0.000 -0.927 -0.542) 1.074 2.665 ( 0.000 3.110 -3.529) 4.704 2.694 ( 0.000 3.320 6.918) 7.674 2.730 ( 0.000 -0.830 -0.112) 0.837 2.759 ( 0.000 0.160 10.485) 10.487 2.839 ( 0.000 1.153 3.937) 4.102 2.848 ( 0.000 0.064 7.011) 7.011 2.867 ( 0.000 1.383 9.413) 9.514 2.873 ( 0.000 -0.163 5.245) 5.248 2.873 ( 0.000 1.125 1.253) 1.684 2.894 ( 0.000 -0.849 7.132) 7.182 2.940 ( 0.000 -0.801 10.663) 10.693 2.976 ( 0.000 -3.136 12.811) 13.189 3.144 ( 0.000 2.423 1.165) 2.689 3.193 ( 0.000 -2.327 1.055) 2.555 3.834 ( 0.000 2.412 -3.880) 4.569 3.883 ( 0.000 -2.496 -2.209) 3.333 4.143 ( 0.000 5.082 -3.180) 5.995 4.149 ( 0.000 4.301 -5.924) 7.321 4.251 ( 0.000 6.581 -4.033) 7.718 4.345 ( 0.000 5.179 -4.437) 6.819 4.374 ( 0.000 -3.916 -4.025) 5.615 4.404 ( 0.000 4.629 0.391) 4.646 4.475 ( 0.000 -0.575 -5.070) 5.102 4.475 ( 0.000 -4.633 -4.332) 6.343 4.784 ( 0.000 0.433 -8.306) 8.317 4.831 ( 0.000 -2.608 -9.229) 9.590 4.853 ( 0.000 -0.045 -7.624) 7.624 4.897 ( 0.000 -2.403 -7.508) 7.883 5.232 ( 0.000 0.953 6.742) 6.810 5.277 ( 0.000 -2.443 5.863) 6.351 5.568 ( 0.000 -3.360 1.164) 3.556 5.585 ( 0.000 -4.519 0.955) 4.619 5.629 ( 0.000 -1.075 3.459) 3.622 5.661 ( 0.000 -3.891 4.563) 5.997 5.704 ( 0.000 4.246 -2.264) 4.812 5.784 ( 0.000 -2.880 5.114) 5.870 6.070 ( 0.000 0.642 6.441) 6.473 6.092 ( 0.000 -1.939 1.052) 2.206 6.151 ( 0.000 -0.460 -3.840) 3.868 6.162 ( 0.000 -2.517 -7.740) 8.139 6.365 ( 0.000 5.044 -5.134) 7.197 6.425 ( 0.000 0.975 2.416) 2.605 6.426 ( 0.000 -1.388 1.855) 2.317 6.456 ( 0.000 -2.279 0.461) 2.326 6.517 ( 0.000 1.849 -2.286) 2.940 6.591 ( 0.000 -4.751 -8.308) 9.570 6.631 ( 0.000 2.849 -3.353) 4.400 6.672 ( 0.000 -1.187 -7.268) 7.364 6.701 ( 0.000 0.035 -3.818) 3.818 6.702 ( 0.000 -0.250 -5.743) 5.748 6.775 ( 0.000 2.241 -2.937) 3.694 6.801 ( 0.000 -0.462 -4.331) 4.355 6.845 ( 0.000 0.944 -2.561) 2.729 6.872 ( 0.000 -1.732 -1.668) 2.405 6.970 ( 0.000 0.357 -4.107) 4.123 6.988 ( 0.000 -0.624 -4.899) 4.939 7.063 ( 0.000 -1.644 -4.709) 4.988 7.073 ( 0.000 -1.233 -10.837) 10.907 7.251 ( 0.000 0.511 -3.372) 3.410 7.255 ( 0.000 0.240 -1.652) 1.669 7.347 ( 0.000 1.290 -4.849) 5.017 7.372 ( 0.000 -1.629 -6.410) 6.614 7.437 ( 0.000 3.973 2.509) 4.699 7.460 ( 0.000 3.449 -0.152) 3.452 7.501 ( 0.000 -2.347 1.366) 2.715 7.532 ( 0.000 -3.541 -2.254) 4.198 7.692 ( 0.000 3.717 -0.579) 3.762 7.709 ( 0.000 4.384 0.212) 4.389 7.752 ( 0.000 -1.999 -2.774) 3.419 7.772 ( 0.000 -2.047 1.064) 2.307 8.058 ( 0.000 1.012 9.347) 9.402 8.070 ( 0.000 1.227 8.185) 8.277 8.075 ( 0.000 -0.613 8.268) 8.290 8.089 ( 0.000 -0.631 6.893) 6.922 ======================= Grid point 40 (20/28) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.032 2.888 8.685) 9.153 1.221 ( -1.718 3.038 7.952) 8.684 1.259 ( 0.272 -0.120 5.993) 6.000 1.288 ( -1.784 -0.271 5.363) 5.658 1.329 ( 1.425 0.986 3.850) 4.222 1.352 ( -0.519 -1.237 0.626) 1.481 1.376 ( 1.121 0.767 3.084) 3.370 1.387 ( 0.122 0.865 1.801) 2.002 1.424 ( 1.394 0.829 1.733) 2.373 1.433 ( 1.469 -0.575 2.337) 2.820 1.457 ( 0.632 -0.712 1.255) 1.575 1.464 ( -0.841 -0.456 2.066) 2.277 1.496 ( -1.412 -2.386 4.081) 4.934 1.502 ( -1.422 -2.323 3.849) 4.715 1.610 ( 1.624 0.828 -0.494) 1.888 1.631 ( -0.110 -0.882 0.071) 0.891 1.684 ( -0.268 -0.655 -4.223) 4.282 1.689 ( -0.490 -1.134 -4.518) 4.683 1.727 ( 1.844 1.555 -4.562) 5.160 1.747 ( 0.461 -0.232 -1.662) 1.740 1.820 ( 2.017 1.869 0.305) 2.767 1.851 ( 1.544 1.082 3.476) 3.955 1.860 ( -0.100 -0.106 2.789) 2.793 1.866 ( 1.246 -0.961 0.539) 1.663 1.872 ( 0.260 0.795 -1.265) 1.517 1.891 ( 1.040 -1.213 -1.347) 2.090 1.922 ( 1.277 0.761 4.326) 4.574 1.946 ( 0.093 -1.557 2.802) 3.207 2.012 ( -5.273 0.521 -0.409) 5.314 2.028 ( -6.293 -0.485 1.355) 6.456 2.080 ( -0.341 1.146 2.827) 3.070 2.087 ( -0.299 0.039 3.179) 3.193 2.150 ( 1.247 0.812 1.584) 2.173 2.160 ( 0.946 -0.116 0.394) 1.032 2.191 ( -1.397 1.559 3.029) 3.682 2.202 ( -1.688 0.341 2.728) 3.226 2.273 ( 1.315 -0.306 1.687) 2.161 2.305 ( -0.509 -3.479 0.412) 3.540 2.387 ( 2.949 2.414 0.516) 3.846 2.427 ( -0.872 0.066 1.598) 1.822 2.435 ( 2.569 -0.758 1.175) 2.925 2.446 ( 0.407 -1.034 0.417) 1.187 2.491 ( 0.696 1.879 0.329) 2.030 2.497 ( 0.188 0.898 2.302) 2.478 2.551 ( -0.998 0.454 -1.597) 1.937 2.582 ( -2.125 -2.267 -3.228) 4.480 2.706 ( 2.633 1.951 4.777) 5.793 2.728 ( 4.078 -0.198 -0.164) 4.086 2.744 ( 0.729 0.668 3.245) 3.393 2.759 ( 0.161 0.238 4.296) 4.306 2.811 ( -1.881 0.284 3.047) 3.593 2.822 ( -2.068 -0.580 5.930) 6.307 2.849 ( -0.927 0.357 4.702) 4.806 2.853 ( -1.174 -0.212 3.016) 3.244 2.886 ( 0.196 1.632 10.389) 10.518 2.891 ( 0.259 1.439 8.894) 9.014 3.005 ( 2.753 -1.190 11.274) 11.666 3.015 ( 4.189 -1.940 10.963) 11.895 3.103 ( -2.744 1.729 0.889) 3.363 3.142 ( -3.992 -1.932 1.565) 4.703 3.905 ( 4.651 2.031 -3.921) 6.413 3.937 ( 2.635 -1.069 -3.116) 4.219 4.141 ( -0.194 3.949 -5.688) 6.927 4.148 ( -0.920 3.400 -8.902) 9.574 4.281 ( 3.406 3.985 -1.865) 5.564 4.342 ( -0.093 0.267 -1.839) 1.861 4.352 ( -1.604 1.304 -3.127) 3.749 4.399 ( -4.023 -0.542 0.303) 4.070 4.443 ( 2.740 5.205 -7.287) 9.365 4.493 ( -0.762 0.328 -7.017) 7.066 4.785 ( 0.530 -0.340 -7.033) 7.061 4.814 ( -1.616 -1.964 -7.641) 8.053 4.847 ( 0.115 -1.809 -6.240) 6.498 4.871 ( -1.809 -3.043 -6.827) 7.690 5.216 ( -0.516 1.158 6.488) 6.610 5.237 ( -2.204 -0.293 5.087) 5.551 5.578 ( 0.671 -3.258 1.651) 3.713 5.590 ( -0.065 -4.185 1.893) 4.594 5.626 ( 0.223 -1.329 2.545) 2.879 5.645 ( -1.141 -1.595 2.785) 3.406 5.707 ( 0.855 -1.463 0.570) 1.788 5.749 ( -2.442 -3.736 3.070) 5.418 6.057 ( -0.262 -0.042 5.466) 5.473 6.066 ( -1.130 -1.083 3.453) 3.792 6.191 ( 2.595 0.600 -3.094) 4.082 6.211 ( 1.213 -1.097 -2.777) 3.223 6.381 ( 1.437 3.338 -4.692) 5.935 6.414 ( -1.047 1.332 0.082) 1.697 6.428 ( 0.410 -1.514 0.355) 1.608 6.445 ( -0.842 -1.921 -0.191) 2.106 6.532 ( 1.367 2.908 -4.229) 5.311 6.573 ( -1.657 1.260 -7.643) 7.921 6.643 ( 1.073 -1.326 -4.647) 4.951 6.667 ( -0.693 -1.997 -5.928) 6.294 6.702 ( 0.300 -0.641 -3.885) 3.949 6.705 ( 0.183 -0.897 -4.518) 4.610 6.768 ( -0.159 1.584 -3.958) 4.266 6.785 ( -1.228 -0.173 -4.817) 4.974 6.848 ( 0.324 0.501 -3.090) 3.147 6.861 ( -0.751 -0.722 -2.969) 3.147 6.961 ( -0.074 -0.423 -2.934) 2.966 6.973 ( -0.938 -1.210 -4.480) 4.734 7.074 ( 0.629 -0.865 -5.846) 5.943 7.082 ( 0.045 -1.322 -7.151) 7.273 7.242 ( 0.612 1.407 -3.097) 3.456 7.263 ( -0.605 -0.711 -3.432) 3.557 7.358 ( 1.284 1.699 -5.190) 5.610 7.381 ( -0.114 -0.771 -6.735) 6.780 7.433 ( 0.054 2.986 1.740) 3.457 7.447 ( -0.875 2.274 0.909) 2.600 7.494 ( -0.308 -1.915 -0.316) 1.965 7.507 ( -1.464 -2.742 -1.433) 3.423 7.688 ( -0.117 3.251 -0.751) 3.338 7.692 ( -0.550 3.367 -0.849) 3.516 7.772 ( 0.854 -1.194 0.576) 1.577 7.779 ( 0.222 -1.586 1.663) 2.309 8.062 ( 0.322 0.809 7.762) 7.811 8.065 ( 0.010 0.585 7.262) 7.285 8.099 ( 1.008 -0.016 8.114) 8.176 8.103 ( 0.635 -0.253 7.571) 7.602 ======================= Grid point 45 (21/28) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 0.000 3.240) 3.240 1.317 ( 0.000 0.000 -1.428) 1.428 1.336 ( 0.000 0.000 0.990) 0.990 1.355 ( 0.000 0.000 1.519) 1.519 1.365 ( 0.000 0.000 5.342) 5.342 1.372 ( 0.000 0.000 2.948) 2.948 1.385 ( 0.000 0.000 -0.172) 0.172 1.388 ( 0.000 0.000 -1.936) 1.936 1.433 ( 0.000 0.000 4.200) 4.200 1.437 ( 0.000 0.000 -0.715) 0.715 1.468 ( 0.000 0.000 -0.834) 0.834 1.506 ( 0.000 0.000 -5.677) 5.677 1.512 ( 0.000 0.000 1.159) 1.159 1.538 ( 0.000 0.000 1.632) 1.632 1.561 ( 0.000 0.000 -3.550) 3.550 1.603 ( 0.000 0.000 -2.200) 2.200 1.608 ( 0.000 0.000 2.408) 2.408 1.616 ( 0.000 0.000 -1.276) 1.276 1.664 ( 0.000 0.000 -7.114) 7.114 1.672 ( 0.000 0.000 -4.266) 4.266 1.739 ( 0.000 0.000 -6.033) 6.033 1.808 ( 0.000 0.000 -6.380) 6.380 1.876 ( 0.000 0.000 0.865) 0.865 1.885 ( 0.000 0.000 0.098) 0.098 1.892 ( 0.000 0.000 4.008) 4.008 1.899 ( 0.000 0.000 2.802) 2.802 1.997 ( 0.000 0.000 -0.329) 0.329 1.999 ( 0.000 0.000 0.883) 0.883 2.073 ( 0.000 0.000 2.020) 2.020 2.098 ( 0.000 0.000 4.086) 4.086 2.147 ( 0.000 0.000 2.703) 2.703 2.161 ( 0.000 0.000 3.386) 3.386 2.169 ( 0.000 0.000 1.864) 1.864 2.170 ( 0.000 0.000 -0.287) 0.287 2.221 ( 0.000 0.000 -1.392) 1.392 2.223 ( 0.000 0.000 -1.376) 1.376 2.309 ( 0.000 0.000 2.749) 2.749 2.311 ( 0.000 0.000 2.761) 2.761 2.342 ( 0.000 0.000 0.761) 0.761 2.384 ( 0.000 0.000 -1.321) 1.321 2.398 ( 0.000 0.000 1.717) 1.717 2.457 ( 0.000 0.000 -2.829) 2.829 2.500 ( 0.000 0.000 -0.133) 0.133 2.504 ( 0.000 0.000 -0.860) 0.860 2.509 ( 0.000 0.000 -5.666) 5.666 2.582 ( 0.000 0.000 2.425) 2.425 2.604 ( 0.000 0.000 1.091) 1.091 2.654 ( 0.000 0.000 -6.378) 6.378 2.850 ( 0.000 0.000 9.182) 9.182 2.858 ( 0.000 0.000 2.104) 2.104 2.897 ( 0.000 0.000 2.084) 2.084 2.932 ( 0.000 0.000 1.980) 1.980 2.949 ( 0.000 0.000 6.054) 6.054 2.984 ( 0.000 0.000 0.146) 0.146 2.993 ( 0.000 0.000 3.975) 3.975 3.004 ( 0.000 0.000 3.785) 3.785 3.191 ( 0.000 0.000 10.948) 10.948 3.200 ( 0.000 0.000 5.353) 5.353 3.251 ( 0.000 0.000 8.578) 8.578 3.258 ( 0.000 0.000 2.240) 2.240 3.802 ( 0.000 0.000 -13.177) 13.177 3.873 ( 0.000 0.000 8.420) 8.420 3.895 ( 0.000 0.000 -16.642) 16.642 3.990 ( 0.000 0.000 4.713) 4.713 4.155 ( 0.000 0.000 1.373) 1.373 4.287 ( 0.000 0.000 -2.221) 2.221 4.356 ( 0.000 0.000 2.628) 2.628 4.364 ( 0.000 0.000 17.592) 17.592 4.527 ( 0.000 0.000 0.073) 0.073 4.549 ( 0.000 0.000 8.460) 8.460 4.627 ( 0.000 0.000 -4.928) 4.928 4.658 ( 0.000 0.000 -7.637) 7.637 4.682 ( 0.000 0.000 -5.897) 5.897 4.797 ( 0.000 0.000 -5.740) 5.740 5.430 ( 0.000 0.000 -16.727) 16.727 5.445 ( 0.000 0.000 10.848) 10.848 5.476 ( 0.000 0.000 7.028) 7.028 5.553 ( 0.000 0.000 -15.849) 15.849 5.682 ( 0.000 0.000 -0.463) 0.463 5.757 ( 0.000 0.000 7.030) 7.030 5.791 ( 0.000 0.000 1.287) 1.287 5.819 ( 0.000 0.000 -11.783) 11.783 5.973 ( 0.000 0.000 0.358) 0.358 6.073 ( 0.000 0.000 -3.868) 3.868 6.136 ( 0.000 0.000 -2.848) 2.848 6.140 ( 0.000 0.000 4.349) 4.349 6.208 ( 0.000 0.000 -1.377) 1.377 6.339 ( 0.000 0.000 -8.622) 8.622 6.384 ( 0.000 0.000 -3.076) 3.076 6.513 ( 0.000 0.000 -0.688) 0.688 6.532 ( 0.000 0.000 0.225) 0.225 6.536 ( 0.000 0.000 -1.468) 1.468 6.539 ( 0.000 0.000 -2.074) 2.074 6.565 ( 0.000 0.000 1.257) 1.257 6.601 ( 0.000 0.000 -0.605) 0.605 6.658 ( 0.000 0.000 -4.157) 4.157 6.667 ( 0.000 0.000 -0.379) 0.379 6.703 ( 0.000 0.000 -2.829) 2.829 6.750 ( 0.000 0.000 -6.005) 6.005 6.871 ( 0.000 0.000 -8.555) 8.555 6.902 ( 0.000 0.000 5.936) 5.936 6.980 ( 0.000 0.000 2.539) 2.539 6.997 ( 0.000 0.000 -0.984) 0.984 7.046 ( 0.000 0.000 -3.362) 3.362 7.207 ( 0.000 0.000 -2.276) 2.276 7.225 ( 0.000 0.000 -2.629) 2.629 7.240 ( 0.000 0.000 -0.726) 0.726 7.261 ( 0.000 0.000 -4.930) 4.930 7.384 ( 0.000 0.000 -0.576) 0.576 7.424 ( 0.000 0.000 -3.809) 3.809 7.529 ( 0.000 0.000 5.171) 5.171 7.612 ( 0.000 0.000 0.562) 0.562 7.652 ( 0.000 0.000 1.228) 1.228 7.711 ( 0.000 0.000 -1.993) 1.993 7.726 ( 0.000 0.000 5.156) 5.156 7.823 ( 0.000 0.000 1.275) 1.275 8.202 ( 0.000 0.000 4.949) 4.949 8.206 ( 0.000 0.000 5.238) 5.238 8.211 ( 0.000 0.000 4.467) 4.467 8.213 ( 0.000 0.000 4.363) 4.363 ======================= Grid point 46 (22/28) ======================= q-point: ( 0.33 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -1.005 0.000 -3.385) 3.531 1.291 ( -1.701 0.000 -3.204) 3.628 1.329 ( 0.305 0.000 4.962) 4.971 1.344 ( -0.937 0.000 5.025) 5.112 1.374 ( 0.195 0.000 -0.834) 0.857 1.380 ( -0.214 0.000 -0.221) 0.308 1.395 ( 0.471 0.000 3.589) 3.620 1.398 ( 0.323 0.000 1.128) 1.173 1.436 ( 1.358 0.000 2.103) 2.503 1.469 ( 1.456 0.000 -2.710) 3.077 1.473 ( -0.936 0.000 0.067) 0.938 1.489 ( 1.702 0.000 2.698) 3.191 1.526 ( 0.238 0.000 -2.492) 2.503 1.540 ( -0.183 0.000 -0.485) 0.519 1.551 ( -0.689 0.000 -0.680) 0.968 1.578 ( -5.243 0.000 -10.019) 11.308 1.616 ( 2.130 0.000 -4.118) 4.636 1.634 ( 0.480 0.000 1.125) 1.223 1.636 ( 0.713 0.000 1.739) 1.879 1.659 ( -1.260 0.000 -4.152) 4.339 1.748 ( 0.912 0.000 -5.739) 5.811 1.781 ( -1.896 0.000 -6.843) 7.101 1.871 ( -0.262 0.000 1.945) 1.962 1.874 ( -0.674 0.000 1.358) 1.516 1.916 ( 1.295 0.000 0.901) 1.578 1.932 ( 1.796 0.000 0.106) 1.799 1.975 ( -0.071 0.000 2.398) 2.399 1.995 ( -0.128 0.000 0.198) 0.236 2.031 ( -1.365 0.000 2.256) 2.637 2.074 ( -4.778 0.000 0.354) 4.792 2.127 ( 0.996 0.000 3.249) 3.398 2.142 ( -0.476 0.000 2.337) 2.385 2.160 ( -0.255 0.000 1.983) 2.000 2.162 ( -0.396 0.000 1.358) 1.415 2.245 ( 0.897 0.000 0.807) 1.207 2.251 ( 0.478 0.000 1.233) 1.323 2.325 ( 2.084 0.000 2.288) 3.095 2.355 ( 1.365 0.000 0.589) 1.487 2.380 ( 2.185 0.000 -0.481) 2.238 2.394 ( 3.429 0.000 0.434) 3.456 2.441 ( -1.160 0.000 -0.058) 1.161 2.442 ( 2.125 0.000 -0.156) 2.130 2.468 ( -1.296 0.000 0.146) 1.304 2.490 ( -3.895 0.000 -1.859) 4.316 2.582 ( 0.784 0.000 1.987) 2.136 2.602 ( 0.331 0.000 1.237) 1.281 2.643 ( 5.794 0.000 -3.288) 6.662 2.678 ( 1.630 0.000 -3.660) 4.007 2.782 ( -0.782 0.000 3.156) 3.252 2.839 ( -3.815 0.000 1.909) 4.266 2.873 ( 0.107 0.000 2.692) 2.694 2.910 ( -0.375 0.000 2.952) 2.975 2.965 ( -1.714 0.000 3.108) 3.549 2.977 ( -2.011 0.000 3.236) 3.810 2.999 ( 2.599 0.000 4.459) 5.161 3.031 ( 0.104 0.000 4.593) 4.594 3.114 ( -1.230 0.000 5.146) 5.291 3.147 ( -3.816 0.000 4.069) 5.579 3.280 ( 2.786 0.000 8.241) 8.699 3.311 ( 0.416 0.000 7.276) 7.288 3.785 ( 1.022 0.000 -11.550) 11.595 3.848 ( -3.465 0.000 -15.857) 16.231 3.957 ( 4.081 0.000 5.193) 6.605 4.008 ( 0.038 0.000 5.301) 5.301 4.158 ( 1.958 0.000 -1.117) 2.254 4.245 ( -3.812 0.000 -2.997) 4.849 4.358 ( 1.763 0.000 3.487) 3.907 4.440 ( -4.716 0.000 2.705) 5.436 4.463 ( 5.798 0.000 16.042) 17.057 4.546 ( -1.182 0.000 10.182) 10.250 4.668 ( 0.096 0.000 -7.792) 7.793 4.668 ( 0.283 0.000 -6.129) 6.136 4.688 ( 2.769 0.000 -3.112) 4.166 4.758 ( -2.914 0.000 -6.429) 7.059 5.412 ( -0.855 0.000 4.580) 4.659 5.432 ( -2.539 0.000 5.945) 6.464 5.518 ( 5.120 0.000 -11.366) 12.466 5.580 ( 0.661 0.000 -14.353) 14.368 5.682 ( 0.246 0.000 1.728) 1.746 5.720 ( -2.771 0.000 5.285) 5.967 5.785 ( -0.256 0.000 0.417) 0.489 5.797 ( -1.445 0.000 -4.207) 4.448 6.013 ( 3.577 0.000 -3.957) 5.334 6.096 ( -2.941 0.000 -4.349) 5.250 6.124 ( 3.621 0.000 -4.747) 5.970 6.171 ( 2.724 0.000 3.855) 4.720 6.195 ( -1.897 0.000 -2.369) 3.035 6.264 ( -4.809 0.000 -1.579) 5.062 6.423 ( 2.605 0.000 -4.696) 5.370 6.485 ( -2.360 0.000 -0.826) 2.500 6.522 ( -0.222 0.000 -1.732) 1.746 6.522 ( -0.374 0.000 -1.354) 1.405 6.556 ( 0.831 0.000 -2.015) 2.180 6.569 ( -0.171 0.000 -1.912) 1.919 6.641 ( 2.522 0.000 0.616) 2.596 6.663 ( 0.305 0.000 -3.022) 3.037 6.668 ( -0.008 0.000 -1.273) 1.273 6.689 ( -1.300 0.000 -1.995) 2.381 6.767 ( 1.667 0.000 -4.909) 5.184 6.827 ( -3.120 0.000 -4.004) 5.076 6.915 ( 1.525 0.000 3.336) 3.668 6.958 ( -1.775 0.000 2.860) 3.366 7.042 ( 2.611 0.000 -2.631) 3.707 7.063 ( 0.940 0.000 -3.180) 3.316 7.172 ( -1.535 0.000 -2.248) 2.722 7.184 ( -2.212 0.000 -3.081) 3.793 7.264 ( 0.996 0.000 -2.345) 2.548 7.274 ( 0.197 0.000 -3.946) 3.951 7.359 ( -1.313 0.000 -2.296) 2.645 7.369 ( -2.457 0.000 -3.478) 4.259 7.557 ( 1.208 0.000 3.651) 3.846 7.582 ( -1.356 0.000 2.052) 2.460 7.659 ( 0.580 0.000 1.522) 1.629 7.678 ( -1.024 0.000 1.561) 1.867 7.801 ( 2.888 0.000 1.973) 3.497 7.831 ( 0.059 0.000 1.705) 1.706 8.189 ( -0.331 0.000 4.217) 4.230 8.190 ( -0.395 0.000 4.291) 4.309 8.233 ( 0.735 0.000 4.879) 4.934 8.234 ( 0.712 0.000 4.967) 5.017 ======================= Grid point 48 (23/28) ======================= q-point: ( 0.00 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.000 -0.173 0.203) 0.267 1.322 ( 0.000 -1.478 0.308) 1.509 1.343 ( 0.000 2.120 -1.860) 2.820 1.365 ( 0.000 -0.446 -1.149) 1.232 1.369 ( 0.000 3.024 2.417) 3.872 1.374 ( 0.000 1.134 4.301) 4.448 1.401 ( 0.000 0.436 1.037) 1.125 1.410 ( 0.000 -2.276 0.124) 2.280 1.436 ( 0.000 1.151 4.453) 4.600 1.437 ( 0.000 0.077 4.653) 4.654 1.468 ( 0.000 1.746 -0.591) 1.843 1.510 ( 0.000 0.540 -3.635) 3.674 1.525 ( 0.000 1.103 -1.925) 2.219 1.533 ( 0.000 -1.075 -0.433) 1.159 1.555 ( 0.000 0.133 -1.985) 1.989 1.599 ( 0.000 -2.360 -2.183) 3.215 1.606 ( 0.000 0.270 1.037) 1.071 1.611 ( 0.000 0.980 -2.566) 2.747 1.634 ( 0.000 -3.361 0.372) 3.381 1.643 ( 0.000 -1.873 -4.872) 5.219 1.748 ( 0.000 2.454 -7.597) 7.983 1.792 ( 0.000 -1.621 -7.275) 7.454 1.888 ( 0.000 1.054 1.623) 1.935 1.889 ( 0.000 0.633 1.365) 1.505 1.892 ( 0.000 0.465 2.249) 2.296 1.940 ( 0.000 -3.567 1.399) 3.832 1.973 ( 0.000 4.657 2.500) 5.286 2.026 ( 0.000 -0.686 3.322) 3.392 2.091 ( 0.000 3.311 -2.578) 4.196 2.115 ( 0.000 1.563 2.303) 2.784 2.146 ( 0.000 -0.970 0.841) 1.284 2.152 ( 0.000 -1.554 2.094) 2.608 2.163 ( 0.000 0.067 2.410) 2.411 2.176 ( 0.000 0.607 1.072) 1.232 2.177 ( 0.000 -1.916 -1.162) 2.241 2.215 ( 0.000 -2.930 -0.573) 2.985 2.297 ( 0.000 0.214 2.497) 2.507 2.319 ( 0.000 -1.801 1.344) 2.248 2.334 ( 0.000 2.334 0.829) 2.477 2.380 ( 0.000 -2.129 0.286) 2.148 2.411 ( 0.000 2.290 0.349) 2.316 2.455 ( 0.000 0.944 -1.530) 1.798 2.463 ( 0.000 -2.771 0.363) 2.795 2.486 ( 0.000 -1.685 -0.997) 1.958 2.555 ( 0.000 2.896 -4.902) 5.694 2.596 ( 0.000 -1.161 -0.904) 1.471 2.604 ( 0.000 1.754 1.299) 2.183 2.636 ( 0.000 -1.603 -3.791) 4.116 2.867 ( 0.000 1.169 3.351) 3.549 2.887 ( 0.000 -0.895 2.690) 2.835 2.908 ( 0.000 4.078 6.612) 7.768 2.935 ( 0.000 0.362 2.022) 2.054 2.968 ( 0.000 -0.514 2.484) 2.537 2.979 ( 0.000 0.588 6.212) 6.240 3.008 ( 0.000 1.012 4.027) 4.152 3.017 ( 0.000 1.029 3.319) 3.475 3.192 ( 0.000 0.586 10.311) 10.328 3.202 ( 0.000 0.312 4.571) 4.581 3.229 ( 0.000 -1.883 8.651) 8.854 3.235 ( 0.000 -1.971 2.589) 3.254 3.803 ( 0.000 0.625 -11.704) 11.720 3.826 ( 0.000 -1.775 -8.018) 8.212 3.992 ( 0.000 5.485 0.967) 5.569 4.038 ( 0.000 1.687 4.864) 5.149 4.232 ( 0.000 5.301 0.309) 5.310 4.258 ( 0.000 0.477 1.928) 1.986 4.389 ( 0.000 3.150 3.330) 4.584 4.442 ( 0.000 0.504 4.578) 4.606 4.511 ( 0.000 1.291 6.574) 6.700 4.549 ( 0.000 -1.110 6.804) 6.894 4.644 ( 0.000 2.068 -2.632) 3.347 4.665 ( 0.000 0.236 -5.853) 5.857 4.703 ( 0.000 2.259 -5.379) 5.834 4.759 ( 0.000 -3.291 -5.946) 6.796 5.421 ( 0.000 -1.360 1.619) 2.114 5.422 ( 0.000 -1.452 6.936) 7.086 5.497 ( 0.000 1.894 -15.295) 15.412 5.517 ( 0.000 -2.864 -12.652) 12.972 5.601 ( 0.000 -3.532 1.067) 3.690 5.690 ( 0.000 -9.046 -1.510) 9.171 5.732 ( 0.000 -1.045 4.944) 5.053 5.761 ( 0.000 -3.771 -6.491) 7.507 5.980 ( 0.000 2.323 -0.234) 2.335 6.048 ( 0.000 -3.256 -2.509) 4.111 6.117 ( 0.000 0.439 1.935) 1.984 6.132 ( 0.000 -0.632 -0.784) 1.007 6.279 ( 0.000 2.536 -1.129) 2.776 6.310 ( 0.000 -1.829 -6.442) 6.697 6.393 ( 0.000 2.454 -4.669) 5.275 6.463 ( 0.000 -3.943 -3.065) 4.994 6.520 ( 0.000 0.274 -0.187) 0.331 6.532 ( 0.000 -0.688 -0.519) 0.862 6.565 ( 0.000 1.112 -2.317) 2.569 6.575 ( 0.000 0.036 -2.466) 2.467 6.624 ( 0.000 1.929 1.176) 2.259 6.652 ( 0.000 -0.951 -0.561) 1.104 6.685 ( 0.000 1.728 -2.076) 2.701 6.704 ( 0.000 -0.209 -2.341) 2.350 6.782 ( 0.000 3.112 -5.817) 6.597 6.846 ( 0.000 -2.993 -5.935) 6.647 6.893 ( 0.000 0.546 0.207) 0.584 6.935 ( 0.000 -3.768 -1.557) 4.078 7.000 ( 0.000 1.790 3.161) 3.633 7.042 ( 0.000 -2.030 0.383) 2.066 7.192 ( 0.000 0.592 -2.336) 2.410 7.224 ( 0.000 -0.858 -0.969) 1.294 7.241 ( 0.000 0.601 -5.098) 5.133 7.265 ( 0.000 -0.327 -2.275) 2.299 7.420 ( 0.000 2.372 -1.821) 2.990 7.439 ( 0.000 0.480 -3.478) 3.511 7.547 ( 0.000 1.683 4.329) 4.644 7.580 ( 0.000 -1.768 2.316) 2.914 7.705 ( 0.000 2.389 0.975) 2.581 7.719 ( 0.000 0.370 -0.462) 0.591 7.748 ( 0.000 2.754 3.315) 4.309 7.804 ( 0.000 -2.166 1.437) 2.600 8.208 ( 0.000 0.484 4.775) 4.799 8.211 ( 0.000 0.396 5.068) 5.083 8.213 ( 0.000 0.013 4.476) 4.476 8.214 ( 0.000 0.046 4.670) 4.670 ======================= Grid point 49 (24/28) ======================= q-point: ( 0.33 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.536 0.820 -2.519) 2.703 1.301 ( -1.495 -0.070 -1.458) 2.089 1.334 ( 0.022 0.264 -3.378) 3.388 1.349 ( -0.997 -0.226 -0.298) 1.065 1.376 ( 0.218 1.196 3.816) 4.005 1.383 ( 0.113 2.163 4.399) 4.903 1.407 ( 0.150 -0.562 2.608) 2.672 1.420 ( -1.066 -0.489 4.387) 4.541 1.435 ( 0.666 0.664 0.803) 1.236 1.447 ( 0.929 0.130 -1.957) 2.170 1.477 ( 1.639 0.625 1.836) 2.539 1.497 ( -0.031 -0.007 0.626) 0.627 1.532 ( -0.705 -0.058 -1.349) 1.523 1.536 ( -0.509 -1.035 -0.712) 1.356 1.560 ( 0.893 1.909 -2.468) 3.246 1.595 ( -1.521 0.220 -4.423) 4.682 1.607 ( 1.250 -1.659 -2.558) 3.295 1.618 ( 0.288 -1.478 -0.968) 1.790 1.643 ( 0.911 1.334 -1.255) 2.045 1.657 ( -0.255 0.796 -3.087) 3.199 1.731 ( -0.267 -0.389 -6.695) 6.712 1.761 ( -2.283 -2.023 -7.518) 8.113 1.890 ( 0.327 0.685 1.831) 1.982 1.897 ( -0.022 0.989 1.649) 1.923 1.900 ( 1.017 0.172 1.268) 1.634 1.936 ( -1.235 -0.620 1.855) 2.313 1.949 ( 0.351 -0.439 0.459) 0.726 1.984 ( -1.896 -1.811 0.994) 2.804 2.047 ( -1.477 1.616 1.587) 2.704 2.070 ( -3.578 -0.617 1.149) 3.808 2.137 ( 0.733 0.724 2.423) 2.633 2.144 ( -0.054 -0.082 2.231) 2.233 2.163 ( 0.084 0.427 1.258) 1.331 2.167 ( -0.118 0.130 0.974) 0.989 2.243 ( 2.603 1.050 0.674) 2.887 2.274 ( 1.428 0.322 1.361) 1.999 2.300 ( 0.696 -1.278 0.198) 1.469 2.322 ( 0.512 -1.421 2.332) 2.779 2.389 ( 3.249 0.952 0.680) 3.454 2.415 ( 2.176 -1.214 -1.074) 2.713 2.430 ( 1.996 0.832 0.287) 2.181 2.451 ( 0.140 -1.025 0.486) 1.143 2.469 ( -1.127 1.770 -0.849) 2.263 2.498 ( -2.929 0.425 -2.475) 3.858 2.546 ( 0.933 -1.938 0.004) 2.151 2.563 ( -0.489 -2.388 0.383) 2.467 2.675 ( 4.263 1.750 -1.765) 4.935 2.691 ( 2.909 0.376 -1.797) 3.440 2.807 ( -2.166 2.037 2.911) 4.162 2.837 ( -3.207 -0.753 2.377) 4.063 2.894 ( -0.658 1.881 2.532) 3.222 2.916 ( 0.231 0.311 2.905) 2.931 2.945 ( -2.089 -1.231 3.318) 4.109 2.956 ( -1.377 -1.551 2.963) 3.617 3.038 ( 0.935 2.775 4.446) 5.324 3.058 ( -0.317 1.218 4.249) 4.431 3.135 ( -0.534 2.059 5.997) 6.363 3.152 ( -1.896 0.711 5.470) 5.833 3.258 ( 1.834 -1.510 7.777) 8.132 3.279 ( 0.371 -2.899 7.099) 7.677 3.801 ( 0.804 1.468 -13.176) 13.282 3.832 ( -0.854 -1.608 -15.073) 15.182 3.988 ( 1.142 3.585 5.906) 7.003 4.033 ( -1.561 -0.035 5.505) 5.722 4.246 ( 2.109 6.506 -0.186) 6.842 4.285 ( -0.417 2.565 -0.525) 2.651 4.396 ( 1.955 3.339 3.282) 5.074 4.443 ( -0.252 -0.724 2.347) 2.469 4.500 ( -0.570 2.783 11.301) 11.653 4.532 ( -1.457 -0.909 10.308) 10.450 4.678 ( 1.761 0.297 -6.114) 6.370 4.681 ( 1.747 -0.177 -4.423) 4.758 4.693 ( -0.487 2.204 -4.484) 5.020 4.739 ( -1.926 -2.027 -5.625) 6.282 5.406 ( -0.197 -0.309 5.209) 5.222 5.420 ( -0.465 -1.272 8.496) 8.603 5.501 ( 0.920 -0.181 -15.278) 15.307 5.531 ( -0.221 -3.690 -12.014) 12.570 5.626 ( 2.030 -2.946 1.036) 3.724 5.670 ( -1.380 -4.919 0.301) 5.118 5.711 ( -0.902 -4.048 2.774) 4.989 5.734 ( -2.159 -4.672 -1.856) 5.471 6.037 ( 4.397 3.095 -4.139) 6.786 6.101 ( 2.617 -2.126 -4.455) 5.587 6.115 ( 0.088 1.367 -2.178) 2.573 6.142 ( 0.767 -1.139 0.622) 1.508 6.247 ( -2.392 1.605 -2.804) 4.020 6.259 ( -3.551 -0.226 -5.468) 6.524 6.407 ( 1.302 -0.087 -3.209) 3.464 6.445 ( -1.538 -3.298 -2.562) 4.450 6.515 ( -0.151 0.080 -1.007) 1.021 6.520 ( -0.600 -0.311 -1.079) 1.274 6.567 ( 0.265 0.853 -1.695) 1.916 6.574 ( -0.218 0.142 -2.278) 2.293 6.637 ( 0.823 0.227 0.272) 0.896 6.652 ( -0.292 -1.158 -0.012) 1.195 6.684 ( 0.162 1.231 -1.821) 2.204 6.694 ( -0.613 0.165 -1.668) 1.785 6.798 ( 1.195 2.298 -4.339) 5.053 6.828 ( -1.280 -0.654 -3.681) 3.952 6.917 ( 1.967 1.040 0.415) 2.264 6.966 ( 0.053 -1.360 0.455) 1.435 6.975 ( 0.140 -1.329 -0.983) 1.659 7.025 ( -1.767 -3.769 -0.757) 4.231 7.190 ( 0.551 2.086 -2.544) 3.336 7.211 ( -0.868 0.690 -1.334) 1.735 7.252 ( 0.416 -0.594 -4.833) 4.887 7.262 ( -0.456 -0.806 -3.326) 3.453 7.402 ( -0.827 2.730 -2.545) 3.822 7.409 ( -1.472 2.246 -2.868) 3.929 7.552 ( 0.277 -0.240 3.970) 3.987 7.564 ( -0.855 -1.292 3.189) 3.545 7.692 ( -0.187 2.122 0.502) 2.189 7.699 ( -0.564 1.366 1.057) 1.817 7.806 ( 2.253 0.608 2.287) 3.267 7.823 ( 0.685 -0.891 2.068) 2.353 8.189 ( -0.455 0.049 4.259) 4.283 8.189 ( -0.490 0.007 4.285) 4.313 8.240 ( 0.843 0.453 4.893) 4.986 8.241 ( 0.810 0.413 4.900) 4.983 ======================= Grid point 54 (25/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 0.000 -1.854) 1.854 1.298 ( 0.000 0.000 1.854) 1.854 1.333 ( 0.000 0.000 -2.064) 2.064 1.333 ( 0.000 0.000 2.064) 2.064 1.392 ( 0.000 0.000 -1.328) 1.328 1.392 ( 0.000 0.000 1.328) 1.328 1.404 ( 0.000 0.000 -1.721) 1.721 1.404 ( 0.000 0.000 1.721) 1.721 1.456 ( 0.000 0.000 -1.593) 1.593 1.456 ( 0.000 0.000 1.593) 1.593 1.503 ( 0.000 0.000 -5.473) 5.473 1.503 ( 0.000 0.000 5.473) 5.473 1.527 ( 0.000 0.000 -4.809) 4.809 1.527 ( 0.000 0.000 4.809) 4.809 1.553 ( 0.000 0.000 -3.676) 3.676 1.553 ( 0.000 0.000 3.676) 3.676 1.576 ( 0.000 0.000 -0.790) 0.790 1.576 ( 0.000 0.000 0.790) 0.790 1.646 ( 0.000 0.000 -4.856) 4.856 1.646 ( 0.000 0.000 4.856) 4.856 1.668 ( 0.000 0.000 -0.519) 0.519 1.668 ( 0.000 0.000 0.519) 0.519 1.880 ( 0.000 0.000 -0.001) 0.001 1.880 ( 0.000 0.000 0.001) 0.001 1.965 ( 0.000 0.000 -2.670) 2.670 1.965 ( 0.000 0.000 2.670) 2.670 1.968 ( 0.000 0.000 -2.525) 2.525 1.968 ( 0.000 0.000 2.525) 2.525 2.147 ( 0.000 0.000 -0.804) 0.804 2.147 ( 0.000 0.000 0.804) 0.804 2.149 ( 0.000 0.000 -3.849) 3.849 2.149 ( 0.000 0.000 3.849) 3.849 2.202 ( 0.000 0.000 -0.024) 0.024 2.202 ( 0.000 0.000 0.024) 0.024 2.202 ( 0.000 0.000 -0.820) 0.820 2.202 ( 0.000 0.000 0.820) 0.820 2.365 ( 0.000 0.000 -1.164) 1.164 2.365 ( 0.000 0.000 1.164) 1.164 2.378 ( 0.000 0.000 -3.502) 3.502 2.378 ( 0.000 0.000 3.502) 3.502 2.398 ( 0.000 0.000 -4.934) 4.934 2.398 ( 0.000 0.000 4.934) 4.934 2.470 ( 0.000 0.000 -2.793) 2.793 2.470 ( 0.000 0.000 2.793) 2.793 2.530 ( 0.000 0.000 -4.072) 4.072 2.530 ( 0.000 0.000 4.072) 4.072 2.613 ( 0.000 0.000 -0.561) 0.561 2.613 ( 0.000 0.000 0.561) 0.561 2.902 ( 0.000 0.000 -1.635) 1.635 2.902 ( 0.000 0.000 1.635) 1.635 2.963 ( 0.000 0.000 -1.501) 1.501 2.963 ( 0.000 0.000 1.501) 1.501 2.981 ( 0.000 0.000 -2.851) 2.851 2.981 ( 0.000 0.000 2.851) 2.851 3.037 ( 0.000 0.000 -0.308) 0.308 3.037 ( 0.000 0.000 0.308) 0.308 3.273 ( 0.000 0.000 -1.342) 1.342 3.273 ( 0.000 0.000 1.342) 1.342 3.328 ( 0.000 0.000 -1.556) 1.556 3.328 ( 0.000 0.000 1.556) 1.556 3.675 ( 0.000 0.000 -2.294) 2.294 3.675 ( 0.000 0.000 2.294) 2.294 4.016 ( 0.000 0.000 -2.996) 2.996 4.016 ( 0.000 0.000 2.996) 2.996 4.227 ( 0.000 0.000 -3.743) 3.743 4.227 ( 0.000 0.000 3.743) 3.743 4.447 ( 0.000 0.000 -5.619) 5.619 4.447 ( 0.000 0.000 5.619) 5.619 4.564 ( 0.000 0.000 -1.090) 1.090 4.564 ( 0.000 0.000 1.090) 1.090 4.688 ( 0.000 0.000 -4.264) 4.264 4.688 ( 0.000 0.000 4.264) 4.264 4.773 ( 0.000 0.000 -3.979) 3.979 4.773 ( 0.000 0.000 3.979) 3.979 5.110 ( 0.000 0.000 -4.775) 4.775 5.110 ( 0.000 0.000 4.775) 4.775 5.554 ( 0.000 0.000 -0.530) 0.530 5.554 ( 0.000 0.000 0.530) 0.530 5.697 ( 0.000 0.000 -2.417) 2.417 5.697 ( 0.000 0.000 2.417) 2.417 5.832 ( 0.000 0.000 -2.067) 2.067 5.832 ( 0.000 0.000 2.067) 2.067 6.031 ( 0.000 0.000 -4.496) 4.496 6.031 ( 0.000 0.000 4.496) 4.496 6.094 ( 0.000 0.000 -6.874) 6.874 6.094 ( 0.000 0.000 6.874) 6.874 6.243 ( 0.000 0.000 -4.030) 4.030 6.243 ( 0.000 0.000 4.030) 4.030 6.422 ( 0.000 0.000 -4.755) 4.755 6.422 ( 0.000 0.000 4.755) 4.755 6.527 ( 0.000 0.000 -0.693) 0.693 6.527 ( 0.000 0.000 0.693) 0.693 6.540 ( 0.000 0.000 -0.568) 0.568 6.540 ( 0.000 0.000 0.568) 0.568 6.636 ( 0.000 0.000 -2.201) 2.201 6.636 ( 0.000 0.000 2.201) 2.201 6.681 ( 0.000 0.000 -0.967) 0.967 6.681 ( 0.000 0.000 0.967) 0.967 6.721 ( 0.000 0.000 -5.965) 5.965 6.721 ( 0.000 0.000 5.965) 5.965 6.989 ( 0.000 0.000 -2.517) 2.517 6.989 ( 0.000 0.000 2.517) 2.517 6.995 ( 0.000 0.000 -0.864) 0.864 6.995 ( 0.000 0.000 0.864) 0.864 7.189 ( 0.000 0.000 -0.718) 0.718 7.189 ( 0.000 0.000 0.718) 0.718 7.217 ( 0.000 0.000 -0.561) 0.561 7.217 ( 0.000 0.000 0.561) 0.561 7.378 ( 0.000 0.000 -0.529) 0.529 7.378 ( 0.000 0.000 0.529) 0.529 7.602 ( 0.000 0.000 -1.812) 1.812 7.602 ( 0.000 0.000 1.812) 1.812 7.679 ( 0.000 0.000 -1.296) 1.296 7.679 ( 0.000 0.000 1.296) 1.296 7.814 ( 0.000 0.000 -2.531) 2.531 7.814 ( 0.000 0.000 2.531) 2.531 8.256 ( 0.000 0.000 -0.221) 0.221 8.256 ( 0.000 0.000 0.221) 0.221 8.260 ( 0.000 0.000 -0.046) 0.046 8.260 ( 0.000 0.000 0.046) 0.046 ======================= Grid point 56 (26/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -2.868 0.000 -0.143) 2.872 1.232 ( -2.868 0.000 0.143) 2.872 1.326 ( 0.031 0.000 -0.178) 0.180 1.326 ( 0.031 0.000 0.178) 0.180 1.382 ( -0.551 0.000 -0.479) 0.729 1.382 ( -0.551 0.000 0.479) 0.729 1.430 ( -1.324 0.000 -1.069) 1.702 1.430 ( -1.324 0.000 1.070) 1.702 1.473 ( 1.215 0.000 -0.280) 1.247 1.473 ( 1.215 0.000 0.280) 1.247 1.488 ( 1.430 0.000 -1.756) 2.265 1.488 ( 1.430 0.000 1.756) 2.265 1.526 ( -1.103 0.000 -2.516) 2.747 1.526 ( -1.103 0.000 2.516) 2.747 1.545 ( -0.323 0.000 -0.012) 0.323 1.545 ( -0.323 0.000 0.012) 0.323 1.589 ( 1.211 0.000 -3.683) 3.877 1.589 ( 1.211 0.000 3.683) 3.877 1.632 ( -1.315 0.000 -4.986) 5.156 1.632 ( -1.315 0.000 4.986) 5.156 1.677 ( 0.754 0.000 -0.971) 1.229 1.677 ( 0.754 0.000 0.971) 1.229 1.887 ( 0.020 0.000 -0.043) 0.047 1.887 ( 0.020 0.000 0.043) 0.047 1.932 ( -0.560 0.000 -0.142) 0.578 1.932 ( -0.560 0.000 0.142) 0.578 1.997 ( 1.035 0.000 -0.004) 1.035 1.997 ( 1.035 0.000 0.004) 1.035 2.064 ( -2.875 0.000 -0.924) 3.020 2.064 ( -2.875 0.000 0.924) 3.020 2.166 ( -0.528 0.000 -0.259) 0.588 2.166 ( -0.528 0.000 0.259) 0.588 2.183 ( -1.007 0.000 -0.035) 1.008 2.183 ( -1.007 0.000 0.035) 1.008 2.249 ( 2.126 0.000 -0.053) 2.127 2.249 ( 2.126 0.000 0.053) 2.127 2.356 ( 0.741 0.000 -0.359) 0.823 2.356 ( 0.741 0.000 0.359) 0.823 2.398 ( 0.159 0.000 -0.200) 0.255 2.398 ( 0.159 0.000 0.200) 0.255 2.434 ( 1.495 0.000 -0.088) 1.498 2.434 ( 1.495 0.000 0.088) 1.498 2.476 ( 0.459 0.000 -0.023) 0.460 2.476 ( 0.459 0.000 0.023) 0.460 2.608 ( 4.426 0.000 -0.048) 4.426 2.608 ( 4.426 0.000 0.048) 4.426 2.622 ( 0.674 0.000 -0.794) 1.041 2.622 ( 0.674 0.000 0.794) 1.041 2.839 ( -4.212 0.000 -1.948) 4.640 2.839 ( -4.212 0.000 1.948) 4.640 2.916 ( 1.491 0.000 -1.868) 2.390 2.916 ( 1.491 0.000 1.868) 2.390 2.991 ( -4.013 0.000 -0.663) 4.067 2.991 ( -4.013 0.000 0.663) 4.067 3.068 ( 2.200 0.000 -0.836) 2.354 3.068 ( 2.200 0.000 0.836) 2.354 3.191 ( -2.960 0.000 -0.702) 3.042 3.191 ( -2.960 0.000 0.702) 3.042 3.370 ( 0.976 0.000 -1.003) 1.399 3.370 ( 0.976 0.000 1.003) 1.399 3.663 ( -0.471 0.000 -1.113) 1.208 3.663 ( -0.471 0.000 1.113) 1.208 4.060 ( 2.576 0.000 -1.349) 2.908 4.060 ( 2.576 0.000 1.349) 2.908 4.185 ( -2.490 0.000 -2.394) 3.454 4.185 ( -2.490 0.000 2.394) 3.454 4.455 ( 1.249 0.000 -4.689) 4.853 4.455 ( 1.249 0.000 4.689) 4.853 4.566 ( -1.520 0.000 -2.554) 2.972 4.566 ( -1.520 0.000 2.554) 2.972 4.655 ( -0.599 0.000 -2.363) 2.438 4.655 ( -0.599 0.000 2.363) 2.438 4.834 ( 2.986 0.000 -1.373) 3.287 4.834 ( 2.986 0.000 1.373) 3.287 5.164 ( 2.702 0.000 -2.971) 4.016 5.164 ( 2.702 0.000 2.971) 4.016 5.509 ( -2.191 0.000 -0.103) 2.194 5.509 ( -2.191 0.000 0.103) 2.194 5.733 ( 2.483 0.000 -1.704) 3.012 5.733 ( 2.483 0.000 1.704) 3.012 5.798 ( -2.271 0.000 -0.004) 2.271 5.798 ( -2.271 0.000 0.004) 2.271 6.040 ( -0.361 0.000 -0.537) 0.648 6.040 ( -0.361 0.000 0.537) 0.648 6.088 ( 0.181 0.000 -6.289) 6.292 6.088 ( 0.181 0.000 6.289) 6.292 6.269 ( 2.083 0.000 -3.302) 3.904 6.269 ( 2.083 0.000 3.302) 3.904 6.389 ( -2.528 0.000 -4.497) 5.159 6.389 ( -2.528 0.000 4.497) 5.159 6.498 ( -0.914 0.000 -0.015) 0.914 6.498 ( -0.914 0.000 0.015) 0.914 6.550 ( 0.154 0.000 -0.295) 0.333 6.550 ( 0.154 0.000 0.295) 0.333 6.651 ( 1.052 0.000 -1.588) 1.905 6.651 ( 1.052 0.000 1.588) 1.905 6.673 ( -0.639 0.000 -1.073) 1.248 6.673 ( -0.639 0.000 1.073) 1.248 6.756 ( 1.845 0.000 -3.368) 3.840 6.756 ( 1.845 0.000 3.368) 3.840 6.964 ( -1.084 0.000 -1.196) 1.614 6.964 ( -1.084 0.000 1.196) 1.614 7.029 ( 1.884 0.000 -0.303) 1.908 7.029 ( 1.884 0.000 0.303) 1.908 7.142 ( -2.607 0.000 -0.078) 2.608 7.142 ( -2.607 0.000 0.078) 2.608 7.236 ( 0.595 0.000 -0.024) 0.596 7.236 ( 0.596 0.000 0.024) 0.596 7.330 ( -2.325 0.000 -0.001) 2.325 7.330 ( -2.325 0.000 0.001) 2.325 7.600 ( -0.005 0.000 -0.390) 0.390 7.600 ( -0.005 0.000 0.390) 0.390 7.687 ( 0.216 0.000 -0.549) 0.590 7.687 ( 0.216 0.000 0.549) 0.590 7.841 ( 1.340 0.000 -1.039) 1.696 7.841 ( 1.340 0.000 1.039) 1.696 8.233 ( -0.584 0.000 -0.049) 0.586 8.233 ( -0.584 0.000 0.049) 0.586 8.286 ( 0.765 0.000 -0.042) 0.767 8.286 ( 0.765 0.000 0.042) 0.767 ======================= Grid point 60 (27/28) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.212 -0.878) 0.903 1.300 ( 0.000 0.212 0.878) 0.903 1.327 ( 0.000 -0.688 -0.585) 0.903 1.327 ( 0.000 -0.688 0.585) 0.903 1.389 ( 0.000 0.731 -0.195) 0.756 1.389 ( 0.000 0.731 0.195) 0.756 1.411 ( 0.000 -0.572 -0.170) 0.596 1.411 ( 0.000 -0.572 0.170) 0.596 1.461 ( 0.000 1.575 -0.898) 1.813 1.461 ( 0.000 1.575 0.898) 1.813 1.509 ( 0.000 -1.416 -1.566) 2.111 1.509 ( 0.000 -1.416 1.566) 2.111 1.534 ( 0.000 1.140 -2.232) 2.507 1.534 ( 0.000 1.140 2.232) 2.507 1.572 ( 0.000 0.978 -2.326) 2.523 1.572 ( 0.000 0.978 2.326) 2.524 1.580 ( 0.000 1.638 -3.996) 4.319 1.580 ( 0.000 1.638 3.996) 4.319 1.631 ( 0.000 -1.567 -6.306) 6.498 1.631 ( 0.000 -1.567 6.306) 6.498 1.649 ( 0.000 -1.396 -1.178) 1.827 1.649 ( 0.000 -1.396 1.178) 1.827 1.898 ( 0.000 1.433 -0.197) 1.447 1.898 ( 0.000 1.433 0.197) 1.447 1.939 ( 0.000 -1.332 -1.201) 1.793 1.939 ( 0.000 -1.332 1.201) 1.793 2.019 ( 0.000 3.537 -2.003) 4.065 2.019 ( 0.000 3.537 2.003) 4.065 2.100 ( 0.000 -2.849 -2.092) 3.534 2.100 ( 0.000 -2.849 2.092) 3.534 2.149 ( 0.000 -1.062 -0.030) 1.063 2.149 ( 0.000 -1.062 0.030) 1.063 2.197 ( 0.000 -0.050 -0.060) 0.078 2.197 ( 0.000 -0.050 0.060) 0.078 2.212 ( 0.000 0.315 -0.676) 0.746 2.212 ( 0.000 0.315 0.676) 0.746 2.322 ( 0.000 -1.541 -0.695) 1.690 2.322 ( 0.000 -1.541 0.695) 1.690 2.396 ( 0.000 0.555 -1.187) 1.310 2.396 ( 0.000 0.555 1.187) 1.310 2.427 ( 0.000 1.616 -2.847) 3.273 2.427 ( 0.000 1.616 2.847) 3.274 2.459 ( 0.000 -0.767 -1.618) 1.791 2.459 ( 0.000 -0.767 1.618) 1.791 2.511 ( 0.000 -1.365 -2.856) 3.166 2.511 ( 0.000 -1.365 2.856) 3.166 2.627 ( 0.000 0.773 -0.271) 0.820 2.627 ( 0.000 0.773 0.271) 0.820 2.909 ( 0.000 0.525 -0.979) 1.111 2.909 ( 0.000 0.525 0.979) 1.111 2.955 ( 0.000 -0.552 -0.670) 0.869 2.955 ( 0.000 -0.552 0.670) 0.869 3.029 ( 0.000 3.240 -1.622) 3.624 3.029 ( 0.000 3.240 1.622) 3.624 3.049 ( 0.000 0.874 -0.238) 0.906 3.049 ( 0.000 0.874 0.238) 0.906 3.256 ( 0.000 -1.218 -0.590) 1.353 3.256 ( 0.000 -1.218 0.590) 1.353 3.318 ( 0.000 -0.774 -0.832) 1.136 3.318 ( 0.000 -0.774 0.833) 1.136 3.667 ( 0.000 -0.456 -1.067) 1.161 3.667 ( 0.000 -0.456 1.067) 1.161 4.093 ( 0.000 5.276 -1.685) 5.539 4.093 ( 0.000 5.276 1.685) 5.539 4.262 ( 0.000 2.165 -1.249) 2.500 4.262 ( 0.000 2.165 1.249) 2.500 4.467 ( 0.000 1.290 -2.996) 3.261 4.467 ( 0.000 1.290 2.996) 3.261 4.570 ( 0.000 0.602 -0.961) 1.134 4.570 ( 0.000 0.602 0.961) 1.134 4.655 ( 0.000 -1.883 -3.611) 4.072 4.655 ( 0.000 -1.883 3.611) 4.072 4.820 ( 0.000 2.553 -0.551) 2.611 4.820 ( 0.000 2.553 0.551) 2.611 5.117 ( 0.000 0.602 -2.686) 2.753 5.117 ( 0.000 0.602 2.686) 2.753 5.475 ( 0.000 -4.714 -0.065) 4.715 5.475 ( 0.000 -4.714 0.065) 4.715 5.655 ( 0.000 -1.368 -3.898) 4.132 5.655 ( 0.000 -1.368 3.898) 4.132 5.738 ( 0.000 -8.378 -3.277) 8.996 5.738 ( 0.000 -8.378 3.277) 8.996 6.059 ( 0.000 3.011 -4.266) 5.221 6.059 ( 0.000 3.011 4.266) 5.221 6.116 ( 0.000 0.828 -4.389) 4.467 6.116 ( 0.000 0.828 4.389) 4.467 6.262 ( 0.000 1.345 -0.038) 1.346 6.262 ( 0.000 1.345 0.038) 1.346 6.363 ( 0.000 -4.249 -3.776) 5.684 6.363 ( 0.000 -4.249 3.776) 5.684 6.516 ( 0.000 -0.306 -0.370) 0.480 6.516 ( 0.000 -0.306 0.370) 0.480 6.540 ( 0.000 0.018 -0.161) 0.162 6.540 ( 0.000 0.018 0.161) 0.162 6.667 ( 0.000 1.743 -1.727) 2.453 6.667 ( 0.000 1.743 1.727) 2.453 6.695 ( 0.000 0.919 -0.568) 1.080 6.695 ( 0.000 0.919 0.568) 1.080 6.726 ( 0.000 0.227 -3.821) 3.828 6.726 ( 0.000 0.227 3.821) 3.828 6.909 ( 0.000 -3.089 -0.712) 3.170 6.909 ( 0.000 -3.089 0.712) 3.170 7.044 ( 0.000 0.820 -0.402) 0.913 7.044 ( 0.000 0.820 0.402) 0.913 7.167 ( 0.000 -0.627 -0.617) 0.880 7.167 ( 0.000 -0.627 0.617) 0.880 7.236 ( 0.000 0.717 -1.008) 1.237 7.236 ( 0.000 0.717 1.008) 1.237 7.398 ( 0.000 1.142 -0.175) 1.155 7.398 ( 0.000 1.142 0.175) 1.155 7.598 ( 0.000 -0.065 -0.639) 0.642 7.598 ( 0.000 -0.065 0.639) 0.642 7.717 ( 0.000 2.392 -0.046) 2.393 7.717 ( 0.000 2.392 0.046) 2.393 7.807 ( 0.000 -0.604 -1.509) 1.626 7.807 ( 0.000 -0.604 1.509) 1.626 8.260 ( 0.000 0.234 -0.116) 0.261 8.260 ( 0.000 0.234 0.116) 0.261 8.263 ( 0.000 0.225 -0.014) 0.225 8.263 ( 0.000 0.225 0.014) 0.225 ======================= Grid point 62 (28/28) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -1.385 1.315 0.000) 1.910 1.264 ( -2.626 1.429 0.000) 2.989 1.278 ( -1.417 -1.463 0.000) 2.037 1.317 ( -3.599 -2.554 0.000) 4.413 1.388 ( 2.461 1.577 0.000) 2.923 1.405 ( 1.321 -0.220 0.000) 1.339 1.446 ( 1.288 0.684 -0.000) 1.459 1.448 ( 0.599 2.440 0.000) 2.512 1.470 ( 1.832 -0.995 0.000) 2.085 1.490 ( -0.995 0.891 0.000) 1.336 1.497 ( -0.843 2.609 0.000) 2.742 1.509 ( -0.250 1.534 -0.000) 1.554 1.534 ( 0.207 -0.754 -0.000) 0.782 1.540 ( 0.195 0.100 -0.000) 0.219 1.553 ( 0.342 -2.539 0.000) 2.562 1.559 ( -0.368 2.397 0.000) 2.425 1.561 ( -0.818 2.474 -0.000) 2.606 1.590 ( -0.208 -2.632 0.000) 2.640 1.604 ( -1.049 -0.386 0.000) 1.118 1.615 ( -0.982 -0.853 -0.000) 1.301 1.661 ( 0.878 -1.299 0.000) 1.568 1.667 ( 0.348 -1.486 -0.000) 1.526 1.908 ( 0.353 0.659 -0.000) 0.748 1.911 ( 1.037 2.316 0.000) 2.538 1.918 ( -0.546 -0.692 0.000) 0.881 1.948 ( -2.101 1.499 0.000) 2.581 1.963 ( 1.050 -1.770 0.000) 2.058 1.996 ( -1.744 -1.896 0.000) 2.576 2.060 ( -1.236 0.878 0.000) 1.516 2.074 ( -2.540 -0.157 -0.000) 2.545 2.163 ( 0.140 0.126 0.000) 0.188 2.169 ( -0.330 -0.260 0.000) 0.420 2.178 ( -1.019 0.101 0.000) 1.024 2.182 ( -1.072 -0.178 0.000) 1.087 2.245 ( 3.499 0.925 0.000) 3.619 2.275 ( 3.374 0.023 0.000) 3.374 2.304 ( -0.012 -0.733 0.000) 0.733 2.345 ( -0.772 -2.764 0.000) 2.870 2.412 ( 0.211 0.872 -0.000) 0.897 2.413 ( 0.672 0.561 0.000) 0.876 2.440 ( 2.649 1.941 -0.000) 3.284 2.450 ( 0.762 0.384 -0.000) 0.854 2.462 ( 0.496 -0.914 0.000) 1.040 2.477 ( 1.091 -0.535 -0.000) 1.215 2.543 ( 0.767 -2.601 -0.000) 2.712 2.554 ( 1.188 -2.560 0.000) 2.822 2.658 ( 3.689 2.110 0.000) 4.250 2.675 ( 3.162 0.881 0.000) 3.283 2.855 ( -5.215 1.454 -0.000) 5.414 2.861 ( -4.256 0.981 -0.000) 4.368 2.910 ( 0.578 0.312 0.000) 0.656 2.927 ( 0.927 -0.508 0.000) 1.057 2.972 ( -3.330 -0.073 0.000) 3.331 2.989 ( -2.037 -1.049 0.000) 2.291 3.093 ( 0.612 2.381 0.000) 2.459 3.107 ( 0.389 1.535 0.000) 1.584 3.204 ( -0.691 2.369 0.000) 2.467 3.219 ( -1.351 1.978 0.000) 2.396 3.336 ( 0.652 -2.550 -0.000) 2.632 3.343 ( 0.228 -2.607 0.000) 2.617 3.658 ( -0.246 -0.143 -0.000) 0.284 3.660 ( -0.405 -0.297 0.000) 0.502 4.076 ( 0.989 3.372 -0.000) 3.514 4.109 ( -1.157 0.800 0.000) 1.407 4.250 ( 0.962 6.398 0.000) 6.470 4.276 ( -1.079 4.080 0.000) 4.220 4.486 ( 1.674 2.326 0.002) 2.865 4.486 ( 1.396 2.402 -0.002) 2.778 4.561 ( 0.384 0.338 -0.000) 0.512 4.574 ( -0.689 -0.671 0.000) 0.962 4.654 ( -0.025 0.192 -0.000) 0.194 4.659 ( -0.733 0.049 0.000) 0.735 4.791 ( 0.629 -0.167 -0.000) 0.651 4.829 ( -1.435 -2.641 -0.000) 3.006 5.167 ( 3.045 0.451 0.000) 3.078 5.173 ( 2.606 0.145 0.000) 2.610 5.475 ( 2.015 -0.074 0.000) 2.017 5.516 ( 0.061 -2.854 0.000) 2.855 5.645 ( 0.904 -3.897 0.000) 4.000 5.690 ( -1.911 -6.471 0.000) 6.747 5.701 ( 2.249 -2.052 0.000) 3.045 5.754 ( -1.158 -4.387 0.000) 4.537 6.026 ( 0.550 -0.807 0.000) 0.977 6.049 ( -1.172 -0.448 0.000) 1.255 6.100 ( -1.764 1.456 0.000) 2.287 6.106 ( -1.292 0.543 -0.000) 1.402 6.228 ( -0.019 -0.070 0.000) 0.072 6.258 ( -2.203 -3.294 0.000) 3.962 6.357 ( 1.561 0.578 0.000) 1.665 6.385 ( -0.326 -1.855 0.000) 1.883 6.496 ( -0.639 -0.053 0.000) 0.641 6.497 ( -0.670 -0.166 -0.000) 0.691 6.553 ( 0.354 0.229 -0.000) 0.422 6.553 ( 0.335 0.197 0.000) 0.388 6.673 ( 0.655 1.681 -0.000) 1.804 6.675 ( 0.531 1.327 0.000) 1.429 6.689 ( -0.422 1.087 0.001) 1.166 6.689 ( -0.477 1.276 -0.001) 1.362 6.749 ( 1.168 -0.835 0.000) 1.435 6.750 ( 1.178 -0.834 -0.000) 1.444 6.921 ( 1.726 -1.141 0.000) 2.069 6.947 ( 2.777 -3.525 0.000) 4.487 6.986 ( -3.315 0.935 0.000) 3.445 7.023 ( -3.054 -2.861 0.000) 4.185 7.153 ( 0.961 2.835 0.000) 2.994 7.192 ( -0.964 1.084 0.000) 1.450 7.205 ( -0.050 -0.723 0.000) 0.725 7.232 ( -1.284 -1.167 0.000) 1.735 7.372 ( -0.698 2.870 0.000) 2.953 7.379 ( -1.240 2.337 0.000) 2.646 7.596 ( -0.013 -0.165 -0.000) 0.165 7.598 ( -0.112 -0.457 0.000) 0.471 7.699 ( 0.048 1.742 0.000) 1.742 7.712 ( -0.841 0.792 0.000) 1.155 7.839 ( 1.803 0.247 -0.000) 1.820 7.845 ( 1.341 -0.113 0.000) 1.346 8.234 ( -0.663 0.055 -0.023) 0.666 8.234 ( -0.663 0.055 0.023) 0.666 8.292 ( 0.851 0.412 0.000) 0.946 8.292 ( 0.835 0.393 -0.000) 0.923 =================== 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 3/12960 10.0 34.066 33.934 73.375 0.000 0.000 0.000 3/12960 20.0 6.341 5.848 20.212 0.000 0.000 -0.000 3/12960 30.0 3.077 2.807 11.328 0.000 0.000 -0.000 3/12960 40.0 2.007 1.829 7.813 0.000 0.000 -0.000 3/12960 50.0 1.477 1.351 5.881 0.000 0.000 -0.000 3/12960 60.0 1.161 1.069 4.667 0.000 0.000 -0.000 3/12960 70.0 0.953 0.883 3.849 0.000 0.000 -0.000 3/12960 80.0 0.807 0.753 3.268 0.000 0.000 -0.000 3/12960 90.0 0.699 0.656 2.838 0.000 0.000 -0.000 3/12960 100.0 0.617 0.582 2.508 0.000 0.000 -0.000 3/12960 110.0 0.553 0.523 2.247 0.000 0.000 -0.000 3/12960 120.0 0.500 0.475 2.036 0.000 0.000 -0.000 3/12960 130.0 0.457 0.436 1.863 0.000 0.000 -0.000 3/12960 140.0 0.421 0.403 1.717 0.000 0.000 -0.000 3/12960 150.0 0.391 0.374 1.593 0.000 0.000 -0.000 3/12960 160.0 0.364 0.349 1.486 0.000 0.000 -0.000 3/12960 170.0 0.341 0.328 1.392 0.000 0.000 -0.000 3/12960 180.0 0.321 0.309 1.310 0.000 0.000 -0.000 3/12960 190.0 0.303 0.292 1.238 0.000 0.000 -0.000 3/12960 200.0 0.287 0.277 1.173 0.000 0.000 -0.000 3/12960 210.0 0.273 0.263 1.114 0.000 0.000 -0.000 3/12960 220.0 0.260 0.251 1.062 0.000 0.000 -0.000 3/12960 230.0 0.248 0.240 1.014 0.000 0.000 -0.000 3/12960 240.0 0.237 0.230 0.970 0.000 0.000 -0.000 3/12960 250.0 0.227 0.220 0.930 0.000 0.000 -0.000 3/12960 260.0 0.218 0.212 0.893 0.000 0.000 -0.000 3/12960 270.0 0.210 0.204 0.859 0.000 0.000 -0.000 3/12960 280.0 0.202 0.196 0.828 0.000 0.000 -0.000 3/12960 290.0 0.195 0.189 0.799 0.000 0.000 -0.000 3/12960 300.0 0.188 0.183 0.771 0.000 0.000 -0.000 3/12960 310.0 0.182 0.177 0.746 0.000 0.000 -0.000 3/12960 320.0 0.176 0.171 0.722 0.000 0.000 -0.000 3/12960 330.0 0.171 0.166 0.700 0.000 0.000 -0.000 3/12960 340.0 0.166 0.161 0.679 0.000 0.000 -0.000 3/12960 350.0 0.161 0.157 0.659 0.000 0.000 -0.000 3/12960 360.0 0.156 0.152 0.641 0.000 0.000 -0.000 3/12960 370.0 0.152 0.148 0.623 0.000 0.000 -0.000 3/12960 380.0 0.148 0.144 0.607 0.000 0.000 -0.000 3/12960 390.0 0.144 0.140 0.591 0.000 0.000 -0.000 3/12960 400.0 0.141 0.137 0.576 0.000 0.000 -0.000 3/12960 410.0 0.137 0.134 0.562 0.000 0.000 -0.000 3/12960 420.0 0.134 0.130 0.548 0.000 0.000 -0.000 3/12960 430.0 0.131 0.127 0.535 0.000 0.000 -0.000 3/12960 440.0 0.128 0.124 0.523 0.000 0.000 -0.000 3/12960 450.0 0.125 0.122 0.511 0.000 0.000 -0.000 3/12960 460.0 0.122 0.119 0.500 0.000 0.000 -0.000 3/12960 470.0 0.119 0.116 0.489 0.000 0.000 -0.000 3/12960 480.0 0.117 0.114 0.479 0.000 0.000 -0.000 3/12960 490.0 0.114 0.112 0.469 0.000 0.000 -0.000 3/12960 500.0 0.112 0.109 0.460 0.000 0.000 -0.000 3/12960 510.0 0.110 0.107 0.451 0.000 0.000 -0.000 3/12960 520.0 0.108 0.105 0.442 0.000 0.000 -0.000 3/12960 530.0 0.106 0.103 0.434 0.000 0.000 -0.000 3/12960 540.0 0.104 0.101 0.426 0.000 0.000 -0.000 3/12960 550.0 0.102 0.099 0.418 0.000 0.000 -0.000 3/12960 560.0 0.100 0.098 0.410 0.000 0.000 -0.000 3/12960 570.0 0.098 0.096 0.403 0.000 0.000 -0.000 3/12960 580.0 0.097 0.094 0.396 0.000 0.000 -0.000 3/12960 590.0 0.095 0.093 0.389 0.000 0.000 -0.000 3/12960 600.0 0.093 0.091 0.383 0.000 0.000 -0.000 3/12960 610.0 0.092 0.090 0.377 0.000 0.000 -0.000 3/12960 620.0 0.090 0.088 0.370 0.000 0.000 -0.000 3/12960 630.0 0.089 0.087 0.365 0.000 0.000 -0.000 3/12960 640.0 0.087 0.085 0.359 0.000 0.000 -0.000 3/12960 650.0 0.086 0.084 0.353 0.000 0.000 -0.000 3/12960 660.0 0.085 0.083 0.348 0.000 0.000 -0.000 3/12960 670.0 0.084 0.082 0.343 0.000 0.000 -0.000 3/12960 680.0 0.082 0.080 0.338 0.000 0.000 -0.000 3/12960 690.0 0.081 0.079 0.333 0.000 0.000 -0.000 3/12960 700.0 0.080 0.078 0.328 0.000 0.000 -0.000 3/12960 710.0 0.079 0.077 0.323 0.000 0.000 -0.000 3/12960 720.0 0.078 0.076 0.319 0.000 0.000 -0.000 3/12960 730.0 0.077 0.075 0.314 0.000 0.000 -0.000 3/12960 740.0 0.076 0.074 0.310 0.000 0.000 -0.000 3/12960 750.0 0.075 0.073 0.306 0.000 0.000 -0.000 3/12960 760.0 0.074 0.072 0.302 0.000 0.000 -0.000 3/12960 770.0 0.073 0.071 0.298 0.000 0.000 -0.000 3/12960 780.0 0.072 0.070 0.294 0.000 0.000 -0.000 3/12960 790.0 0.071 0.069 0.290 0.000 0.000 -0.000 3/12960 800.0 0.070 0.068 0.287 0.000 0.000 -0.000 3/12960 810.0 0.069 0.067 0.283 0.000 0.000 -0.000 3/12960 820.0 0.068 0.067 0.280 0.000 0.000 -0.000 3/12960 830.0 0.067 0.066 0.276 0.000 0.000 -0.000 3/12960 840.0 0.067 0.065 0.273 0.000 0.000 -0.000 3/12960 850.0 0.066 0.064 0.270 0.000 0.000 -0.000 3/12960 860.0 0.065 0.064 0.267 0.000 0.000 -0.000 3/12960 870.0 0.064 0.063 0.264 0.000 0.000 -0.000 3/12960 880.0 0.064 0.062 0.261 0.000 0.000 -0.000 3/12960 890.0 0.063 0.061 0.258 0.000 0.000 -0.000 3/12960 900.0 0.062 0.061 0.255 0.000 0.000 -0.000 3/12960 910.0 0.061 0.060 0.252 0.000 0.000 -0.000 3/12960 920.0 0.061 0.059 0.249 0.000 0.000 -0.000 3/12960 930.0 0.060 0.059 0.247 0.000 0.000 -0.000 3/12960 940.0 0.059 0.058 0.244 0.000 0.000 -0.000 3/12960 950.0 0.059 0.057 0.241 0.000 0.000 -0.000 3/12960 960.0 0.058 0.057 0.239 0.000 0.000 -0.000 3/12960 970.0 0.058 0.056 0.236 0.000 0.000 -0.000 3/12960 980.0 0.057 0.056 0.234 0.000 0.000 -0.000 3/12960 990.0 0.056 0.055 0.232 0.000 0.000 -0.000 3/12960 1000.0 0.056 0.055 0.229 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m3312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:53:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|