----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:23:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.957653940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.789822470000000 Atomic positions (fractional): *1 Se 0.63666620654140 0.53738433434679 0.59382334823392 78.960 2 Se 0.86333379345860 0.46261566565321 0.09382334823392 78.960 3 Se 0.36333379345861 0.03738433434679 0.40617665176608 78.960 4 Se 0.13666620654139 0.96261566565321 0.90617665176608 78.960 5 Se 0.36333379345861 0.46261566565321 0.40617665176608 78.960 6 Se 0.13666620654139 0.53738433434679 0.90617665176608 78.960 7 Se 0.63666620654140 0.96261566565321 0.59382334823392 78.960 8 Se 0.86333379345860 0.03738433434679 0.09382334823392 78.960 *9 Se 0.13968977216092 0.25000000000000 0.45886896901308 78.960 10 Se 0.36031022783908 0.75000000000000 0.95886896901308 78.960 11 Se 0.86031022783908 0.75000000000000 0.54113103098692 78.960 12 Se 0.63968977216092 0.25000000000000 0.04113103098692 78.960 *13 Se 0.15049134220440 0.75000000000000 0.38997844880087 78.960 14 Se 0.65049134220440 0.75000000000000 0.11002155119913 78.960 15 Se 0.84950865779560 0.25000000000000 0.61002155119913 78.960 16 Se 0.34950865779560 0.25000000000000 0.88997844880087 78.960 *17 Rb 0.53875161557026 0.25000000000000 0.52243049942691 85.468 18 Rb 0.96124838442974 0.75000000000000 0.02243049942691 85.468 19 Rb 0.46124838442974 0.75000000000000 0.47756950057309 85.468 20 Rb 0.03875161557026 0.25000000000000 0.97756950057309 85.468 *21 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 22 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 23 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 24 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 *25 Cd 0.75540045236539 0.59469158178705 0.31374676111881 112.411 26 Cd 0.74459954763461 0.40530841821295 0.81374676111881 112.411 27 Cd 0.24459954763461 0.09469158178705 0.68625323888119 112.411 28 Cd 0.25540045236539 0.90530841821295 0.18625323888119 112.411 29 Cd 0.24459954763461 0.40530841821295 0.68625323888119 112.411 30 Cd 0.25540045236539 0.59469158178705 0.18625323888119 112.411 31 Cd 0.75540045236539 0.90530841821295 0.31374676111881 112.411 32 Cd 0.74459954763461 0.09469158178705 0.81374676111881 112.411 *33 Cd 0.29536678235933 0.25000000000000 0.25393049298248 112.411 34 Cd 0.20463321764067 0.75000000000000 0.75393049298248 112.411 35 Cd 0.70463321764067 0.75000000000000 0.74606950701752 112.411 36 Cd 0.79536678235933 0.25000000000000 0.24606950701752 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.957653940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.789822470000000 Atomic positions (fractional): *1 Se 0.63666620654140 0.53738433434679 0.59382334823392 78.960 > 1 2 Se 0.86333379345860 0.46261566565321 0.09382334823392 78.960 > 2 3 Se 0.36333379345861 0.03738433434679 0.40617665176608 78.960 > 3 4 Se 0.13666620654139 0.96261566565321 0.90617665176608 78.960 > 4 5 Se 0.36333379345861 0.46261566565321 0.40617665176608 78.960 > 5 6 Se 0.13666620654139 0.53738433434679 0.90617665176608 78.960 > 6 7 Se 0.63666620654140 0.96261566565321 0.59382334823392 78.960 > 7 8 Se 0.86333379345860 0.03738433434679 0.09382334823392 78.960 > 8 *9 Se 0.13968977216092 0.25000000000000 0.45886896901308 78.960 > 9 10 Se 0.36031022783908 0.75000000000000 0.95886896901308 78.960 > 10 11 Se 0.86031022783908 0.75000000000000 0.54113103098692 78.960 > 11 12 Se 0.63968977216092 0.25000000000000 0.04113103098692 78.960 > 12 *13 Se 0.15049134220440 0.75000000000000 0.38997844880087 78.960 > 13 14 Se 0.65049134220440 0.75000000000000 0.11002155119913 78.960 > 14 15 Se 0.84950865779560 0.25000000000000 0.61002155119913 78.960 > 15 16 Se 0.34950865779560 0.25000000000000 0.88997844880087 78.960 > 16 *17 Rb 0.53875161557026 0.25000000000000 0.52243049942691 85.468 > 17 18 Rb 0.96124838442974 0.75000000000000 0.02243049942691 85.468 > 18 19 Rb 0.46124838442974 0.75000000000000 0.47756950057309 85.468 > 19 20 Rb 0.03875161557026 0.25000000000000 0.97756950057309 85.468 > 20 *21 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 21 22 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 22 23 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 23 24 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 24 *25 Cd 0.75540045236539 0.59469158178705 0.31374676111881 112.411 > 25 26 Cd 0.74459954763461 0.40530841821295 0.81374676111881 112.411 > 26 27 Cd 0.24459954763461 0.09469158178705 0.68625323888119 112.411 > 27 28 Cd 0.25540045236539 0.90530841821295 0.18625323888119 112.411 > 28 29 Cd 0.24459954763461 0.40530841821295 0.68625323888119 112.411 > 29 30 Cd 0.25540045236539 0.59469158178705 0.18625323888119 112.411 > 30 31 Cd 0.75540045236539 0.90530841821295 0.31374676111881 112.411 > 31 32 Cd 0.74459954763461 0.09469158178705 0.81374676111881 112.411 > 32 *33 Cd 0.29536678235933 0.25000000000000 0.25393049298248 112.411 > 33 34 Cd 0.20463321764067 0.75000000000000 0.75393049298248 112.411 > 34 35 Cd 0.70463321764067 0.75000000000000 0.74606950701752 112.411 > 35 36 Cd 0.79536678235933 0.25000000000000 0.24606950701752 112.411 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.915307880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.579644940000000 Atomic positions (fractional): *1 Se 0.63666620654140 0.26869216717340 0.29691167411696 78.960 > 1 2 Se 0.63666620654140 0.76869216717340 0.29691167411696 78.960 > 1 3 Se 0.63666620654140 0.26869216717340 0.79691167411696 78.960 > 1 4 Se 0.63666620654140 0.76869216717340 0.79691167411696 78.960 > 1 5 Se 0.86333379345860 0.23130783282660 0.04691167411696 78.960 > 2 6 Se 0.86333379345860 0.73130783282660 0.04691167411696 78.960 > 2 7 Se 0.86333379345860 0.23130783282660 0.54691167411696 78.960 > 2 8 Se 0.86333379345860 0.73130783282660 0.54691167411696 78.960 > 2 9 Se 0.36333379345861 0.01869216717340 0.20308832588304 78.960 > 3 10 Se 0.36333379345861 0.51869216717340 0.20308832588304 78.960 > 3 11 Se 0.36333379345861 0.01869216717340 0.70308832588304 78.960 > 3 12 Se 0.36333379345861 0.51869216717340 0.70308832588304 78.960 > 3 13 Se 0.13666620654139 0.48130783282660 0.45308832588304 78.960 > 4 14 Se 0.13666620654139 0.98130783282660 0.45308832588304 78.960 > 4 15 Se 0.13666620654139 0.48130783282660 0.95308832588304 78.960 > 4 16 Se 0.13666620654139 0.98130783282660 0.95308832588304 78.960 > 4 17 Se 0.36333379345861 0.23130783282660 0.20308832588304 78.960 > 5 18 Se 0.36333379345861 0.73130783282660 0.20308832588304 78.960 > 5 19 Se 0.36333379345861 0.23130783282660 0.70308832588304 78.960 > 5 20 Se 0.36333379345861 0.73130783282660 0.70308832588304 78.960 > 5 21 Se 0.13666620654139 0.26869216717340 0.45308832588304 78.960 > 6 22 Se 0.13666620654139 0.76869216717340 0.45308832588304 78.960 > 6 23 Se 0.13666620654139 0.26869216717340 0.95308832588304 78.960 > 6 24 Se 0.13666620654139 0.76869216717340 0.95308832588304 78.960 > 6 25 Se 0.63666620654140 0.48130783282660 0.29691167411696 78.960 > 7 26 Se 0.63666620654140 0.98130783282660 0.29691167411696 78.960 > 7 27 Se 0.63666620654140 0.48130783282660 0.79691167411696 78.960 > 7 28 Se 0.63666620654140 0.98130783282660 0.79691167411696 78.960 > 7 29 Se 0.86333379345860 0.01869216717340 0.04691167411696 78.960 > 8 30 Se 0.86333379345860 0.51869216717340 0.04691167411696 78.960 > 8 31 Se 0.86333379345860 0.01869216717340 0.54691167411696 78.960 > 8 32 Se 0.86333379345860 0.51869216717340 0.54691167411696 78.960 > 8 *33 Se 0.13968977216092 0.12500000000000 0.22943448450654 78.960 > 9 34 Se 0.13968977216092 0.62500000000000 0.22943448450654 78.960 > 9 35 Se 0.13968977216092 0.12500000000000 0.72943448450654 78.960 > 9 36 Se 0.13968977216092 0.62500000000000 0.72943448450654 78.960 > 9 37 Se 0.36031022783908 0.37500000000000 0.47943448450654 78.960 > 10 38 Se 0.36031022783908 0.87500000000000 0.47943448450654 78.960 > 10 39 Se 0.36031022783908 0.37500000000000 0.97943448450654 78.960 > 10 40 Se 0.36031022783908 0.87500000000000 0.97943448450654 78.960 > 10 41 Se 0.86031022783908 0.37500000000000 0.27056551549346 78.960 > 11 42 Se 0.86031022783908 0.87500000000000 0.27056551549346 78.960 > 11 43 Se 0.86031022783908 0.37500000000000 0.77056551549346 78.960 > 11 44 Se 0.86031022783908 0.87500000000000 0.77056551549346 78.960 > 11 45 Se 0.63968977216092 0.12500000000000 0.02056551549346 78.960 > 12 46 Se 0.63968977216092 0.62500000000000 0.02056551549346 78.960 > 12 47 Se 0.63968977216092 0.12500000000000 0.52056551549346 78.960 > 12 48 Se 0.63968977216092 0.62500000000000 0.52056551549346 78.960 > 12 *49 Se 0.15049134220440 0.37500000000000 0.19498922440043 78.960 > 13 50 Se 0.15049134220440 0.87500000000000 0.19498922440043 78.960 > 13 51 Se 0.15049134220440 0.37500000000000 0.69498922440043 78.960 > 13 52 Se 0.15049134220440 0.87500000000000 0.69498922440043 78.960 > 13 53 Se 0.65049134220440 0.37500000000000 0.05501077559957 78.960 > 14 54 Se 0.65049134220440 0.87500000000000 0.05501077559957 78.960 > 14 55 Se 0.65049134220440 0.37500000000000 0.55501077559957 78.960 > 14 56 Se 0.65049134220440 0.87500000000000 0.55501077559957 78.960 > 14 57 Se 0.84950865779560 0.12500000000000 0.30501077559957 78.960 > 15 58 Se 0.84950865779560 0.62500000000000 0.30501077559957 78.960 > 15 59 Se 0.84950865779560 0.12500000000000 0.80501077559957 78.960 > 15 60 Se 0.84950865779560 0.62500000000000 0.80501077559957 78.960 > 15 61 Se 0.34950865779560 0.12500000000000 0.44498922440043 78.960 > 16 62 Se 0.34950865779560 0.62500000000000 0.44498922440043 78.960 > 16 63 Se 0.34950865779560 0.12500000000000 0.94498922440043 78.960 > 16 64 Se 0.34950865779560 0.62500000000000 0.94498922440043 78.960 > 16 *65 Rb 0.53875161557026 0.12500000000000 0.26121524971345 85.468 > 17 66 Rb 0.53875161557026 0.62500000000000 0.26121524971345 85.468 > 17 67 Rb 0.53875161557026 0.12500000000000 0.76121524971345 85.468 > 17 68 Rb 0.53875161557026 0.62500000000000 0.76121524971345 85.468 > 17 69 Rb 0.96124838442974 0.37500000000000 0.01121524971345 85.468 > 18 70 Rb 0.96124838442974 0.87500000000000 0.01121524971345 85.468 > 18 71 Rb 0.96124838442974 0.37500000000000 0.51121524971345 85.468 > 18 72 Rb 0.96124838442974 0.87500000000000 0.51121524971345 85.468 > 18 73 Rb 0.46124838442974 0.37500000000000 0.23878475028655 85.468 > 19 74 Rb 0.46124838442974 0.87500000000000 0.23878475028655 85.468 > 19 75 Rb 0.46124838442974 0.37500000000000 0.73878475028655 85.468 > 19 76 Rb 0.46124838442974 0.87500000000000 0.73878475028655 85.468 > 19 77 Rb 0.03875161557026 0.12500000000000 0.48878475028655 85.468 > 20 78 Rb 0.03875161557026 0.62500000000000 0.48878475028655 85.468 > 20 79 Rb 0.03875161557026 0.12500000000000 0.98878475028655 85.468 > 20 80 Rb 0.03875161557026 0.62500000000000 0.98878475028655 85.468 > 20 *81 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 21 82 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 21 83 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 21 84 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 21 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 22 86 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 22 87 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 22 88 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 22 89 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 23 90 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 23 91 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 23 92 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 23 93 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 24 94 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 24 95 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 24 96 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 24 *97 Cd 0.75540045236539 0.29734579089352 0.15687338055940 112.411 > 25 98 Cd 0.75540045236539 0.79734579089352 0.15687338055940 112.411 > 25 99 Cd 0.75540045236539 0.29734579089352 0.65687338055940 112.411 > 25 100 Cd 0.75540045236539 0.79734579089352 0.65687338055940 112.411 > 25 101 Cd 0.74459954763461 0.20265420910648 0.40687338055940 112.411 > 26 102 Cd 0.74459954763461 0.70265420910648 0.40687338055940 112.411 > 26 103 Cd 0.74459954763461 0.20265420910648 0.90687338055940 112.411 > 26 104 Cd 0.74459954763461 0.70265420910648 0.90687338055940 112.411 > 26 105 Cd 0.24459954763461 0.04734579089352 0.34312661944060 112.411 > 27 106 Cd 0.24459954763461 0.54734579089352 0.34312661944060 112.411 > 27 107 Cd 0.24459954763461 0.04734579089352 0.84312661944060 112.411 > 27 108 Cd 0.24459954763461 0.54734579089352 0.84312661944060 112.411 > 27 109 Cd 0.25540045236539 0.45265420910648 0.09312661944060 112.411 > 28 110 Cd 0.25540045236539 0.95265420910648 0.09312661944060 112.411 > 28 111 Cd 0.25540045236539 0.45265420910648 0.59312661944060 112.411 > 28 112 Cd 0.25540045236539 0.95265420910648 0.59312661944060 112.411 > 28 113 Cd 0.24459954763461 0.20265420910648 0.34312661944060 112.411 > 29 114 Cd 0.24459954763461 0.70265420910648 0.34312661944060 112.411 > 29 115 Cd 0.24459954763461 0.20265420910648 0.84312661944060 112.411 > 29 116 Cd 0.24459954763461 0.70265420910648 0.84312661944060 112.411 > 29 117 Cd 0.25540045236539 0.29734579089352 0.09312661944060 112.411 > 30 118 Cd 0.25540045236539 0.79734579089352 0.09312661944060 112.411 > 30 119 Cd 0.25540045236539 0.29734579089352 0.59312661944060 112.411 > 30 120 Cd 0.25540045236539 0.79734579089352 0.59312661944060 112.411 > 30 121 Cd 0.75540045236539 0.45265420910648 0.15687338055940 112.411 > 31 122 Cd 0.75540045236539 0.95265420910648 0.15687338055940 112.411 > 31 123 Cd 0.75540045236539 0.45265420910648 0.65687338055940 112.411 > 31 124 Cd 0.75540045236539 0.95265420910648 0.65687338055940 112.411 > 31 125 Cd 0.74459954763461 0.04734579089352 0.40687338055940 112.411 > 32 126 Cd 0.74459954763461 0.54734579089352 0.40687338055940 112.411 > 32 127 Cd 0.74459954763461 0.04734579089352 0.90687338055940 112.411 > 32 128 Cd 0.74459954763461 0.54734579089352 0.90687338055940 112.411 > 32 *129 Cd 0.29536678235933 0.12500000000000 0.12696524649124 112.411 > 33 130 Cd 0.29536678235933 0.62500000000000 0.12696524649124 112.411 > 33 131 Cd 0.29536678235933 0.12500000000000 0.62696524649124 112.411 > 33 132 Cd 0.29536678235933 0.62500000000000 0.62696524649124 112.411 > 33 133 Cd 0.20463321764067 0.37500000000000 0.37696524649124 112.411 > 34 134 Cd 0.20463321764067 0.87500000000000 0.37696524649124 112.411 > 34 135 Cd 0.20463321764067 0.37500000000000 0.87696524649124 112.411 > 34 136 Cd 0.20463321764067 0.87500000000000 0.87696524649124 112.411 > 34 137 Cd 0.70463321764067 0.37500000000000 0.37303475350876 112.411 > 35 138 Cd 0.70463321764067 0.87500000000000 0.37303475350876 112.411 > 35 139 Cd 0.70463321764067 0.37500000000000 0.87303475350876 112.411 > 35 140 Cd 0.70463321764067 0.87500000000000 0.87303475350876 112.411 > 35 141 Cd 0.79536678235933 0.12500000000000 0.12303475350876 112.411 > 36 142 Cd 0.79536678235933 0.62500000000000 0.12303475350876 112.411 > 36 143 Cd 0.79536678235933 0.12500000000000 0.62303475350876 112.411 > 36 144 Cd 0.79536678235933 0.62500000000000 0.62303475350876 112.411 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5636780 0.0000000 0.0000000 0.0000000 6.3584273 0.0000000 0.0000000 0.0000000 6.6377791 -------------------------- Born effective charges -------------------------- 1 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 2 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 3 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 4 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 5 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 6 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 7 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 8 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 9 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 10 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 11 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 12 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 13 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 14 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 15 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 16 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 17 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 18 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 19 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 20 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 21 Rb 1.7511101 -0.0284323 -0.1170115 0.0862159 1.2344530 -0.0066378 -0.0738439 0.1136403 1.1263082 22 Rb 1.7511101 0.0284323 0.1170115 -0.0862159 1.2344530 -0.0066378 0.0738439 0.1136403 1.1263082 23 Rb 1.7511101 0.0284323 -0.1170115 -0.0862159 1.2344530 0.0066378 -0.0738439 -0.1136403 1.1263082 24 Rb 1.7511101 -0.0284323 0.1170115 0.0862159 1.2344530 0.0066378 0.0738439 -0.1136403 1.1263082 25 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 26 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 27 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 28 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 29 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 30 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 31 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 32 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 33 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 34 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 35 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 36 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 81 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 83), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 11), data: (586, 17) @ (17, 11) |-- (86, 81), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 560 - Time: 1.369 Solver_block: 200 / 560 - Time: 1.126 Solver_block: 300 / 560 - Time: 1.366 Solver_block: 400 / 560 - Time: 1.424 Solver_block: 500 / 560 - Time: 1.813 Solver_block: 560 / 560 - Time: 0.664 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.198 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 81 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 83 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 83), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 11), data: (586, 17) @ (17, 11) |-- (86, 81), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 14), data: (714, 28) @ (28, 14) |-- (214, 200), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), 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 02:24:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:24:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.957653940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.789822470000000 Atomic positions (fractional): 1 Se 0.63666620654140 0.53738433434679 0.59382334823392 78.960 2 Se 0.86333379345860 0.46261566565321 0.09382334823392 78.960 3 Se 0.36333379345861 0.03738433434679 0.40617665176608 78.960 4 Se 0.13666620654139 0.96261566565321 0.90617665176608 78.960 5 Se 0.36333379345861 0.46261566565321 0.40617665176608 78.960 6 Se 0.13666620654139 0.53738433434679 0.90617665176608 78.960 7 Se 0.63666620654140 0.96261566565321 0.59382334823392 78.960 8 Se 0.86333379345860 0.03738433434679 0.09382334823392 78.960 9 Se 0.13968977216092 0.25000000000000 0.45886896901308 78.960 10 Se 0.36031022783908 0.75000000000000 0.95886896901308 78.960 11 Se 0.86031022783908 0.75000000000000 0.54113103098692 78.960 12 Se 0.63968977216092 0.25000000000000 0.04113103098692 78.960 13 Se 0.15049134220440 0.75000000000000 0.38997844880087 78.960 14 Se 0.65049134220440 0.75000000000000 0.11002155119913 78.960 15 Se 0.84950865779560 0.25000000000000 0.61002155119913 78.960 16 Se 0.34950865779560 0.25000000000000 0.88997844880087 78.960 17 Rb 0.53875161557026 0.25000000000000 0.52243049942691 85.468 18 Rb 0.96124838442974 0.75000000000000 0.02243049942691 85.468 19 Rb 0.46124838442974 0.75000000000000 0.47756950057309 85.468 20 Rb 0.03875161557026 0.25000000000000 0.97756950057309 85.468 21 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 22 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 23 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 24 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 25 Cd 0.75540045236539 0.59469158178705 0.31374676111881 112.411 26 Cd 0.74459954763461 0.40530841821295 0.81374676111881 112.411 27 Cd 0.24459954763461 0.09469158178705 0.68625323888119 112.411 28 Cd 0.25540045236539 0.90530841821295 0.18625323888119 112.411 29 Cd 0.24459954763461 0.40530841821295 0.68625323888119 112.411 30 Cd 0.25540045236539 0.59469158178705 0.18625323888119 112.411 31 Cd 0.75540045236539 0.90530841821295 0.31374676111881 112.411 32 Cd 0.74459954763461 0.09469158178705 0.81374676111881 112.411 33 Cd 0.29536678235933 0.25000000000000 0.25393049298248 112.411 34 Cd 0.20463321764067 0.75000000000000 0.75393049298248 112.411 35 Cd 0.70463321764067 0.75000000000000 0.74606950701752 112.411 36 Cd 0.79536678235933 0.25000000000000 0.24606950701752 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.915307880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.579644940000000 Atomic positions (fractional): 1 Se 0.63666620654140 0.26869216717340 0.29691167411696 78.960 > 1 2 Se 0.63666620654140 0.76869216717340 0.29691167411696 78.960 > 1 3 Se 0.63666620654140 0.26869216717340 0.79691167411696 78.960 > 1 4 Se 0.63666620654140 0.76869216717340 0.79691167411696 78.960 > 1 5 Se 0.86333379345860 0.23130783282660 0.04691167411696 78.960 > 5 6 Se 0.86333379345860 0.73130783282660 0.04691167411696 78.960 > 5 7 Se 0.86333379345860 0.23130783282660 0.54691167411696 78.960 > 5 8 Se 0.86333379345860 0.73130783282660 0.54691167411696 78.960 > 5 9 Se 0.36333379345861 0.01869216717340 0.20308832588304 78.960 > 9 10 Se 0.36333379345861 0.51869216717340 0.20308832588304 78.960 > 9 11 Se 0.36333379345861 0.01869216717340 0.70308832588304 78.960 > 9 12 Se 0.36333379345861 0.51869216717340 0.70308832588304 78.960 > 9 13 Se 0.13666620654139 0.48130783282660 0.45308832588304 78.960 > 13 14 Se 0.13666620654139 0.98130783282660 0.45308832588304 78.960 > 13 15 Se 0.13666620654139 0.48130783282660 0.95308832588304 78.960 > 13 16 Se 0.13666620654139 0.98130783282660 0.95308832588304 78.960 > 13 17 Se 0.36333379345861 0.23130783282660 0.20308832588304 78.960 > 17 18 Se 0.36333379345861 0.73130783282660 0.20308832588304 78.960 > 17 19 Se 0.36333379345861 0.23130783282660 0.70308832588304 78.960 > 17 20 Se 0.36333379345861 0.73130783282660 0.70308832588304 78.960 > 17 21 Se 0.13666620654139 0.26869216717340 0.45308832588304 78.960 > 21 22 Se 0.13666620654139 0.76869216717340 0.45308832588304 78.960 > 21 23 Se 0.13666620654139 0.26869216717340 0.95308832588304 78.960 > 21 24 Se 0.13666620654139 0.76869216717340 0.95308832588304 78.960 > 21 25 Se 0.63666620654140 0.48130783282660 0.29691167411696 78.960 > 25 26 Se 0.63666620654140 0.98130783282660 0.29691167411696 78.960 > 25 27 Se 0.63666620654140 0.48130783282660 0.79691167411696 78.960 > 25 28 Se 0.63666620654140 0.98130783282660 0.79691167411696 78.960 > 25 29 Se 0.86333379345860 0.01869216717340 0.04691167411696 78.960 > 29 30 Se 0.86333379345860 0.51869216717340 0.04691167411696 78.960 > 29 31 Se 0.86333379345860 0.01869216717340 0.54691167411696 78.960 > 29 32 Se 0.86333379345860 0.51869216717340 0.54691167411696 78.960 > 29 33 Se 0.13968977216092 0.12500000000000 0.22943448450654 78.960 > 33 34 Se 0.13968977216092 0.62500000000000 0.22943448450654 78.960 > 33 35 Se 0.13968977216092 0.12500000000000 0.72943448450654 78.960 > 33 36 Se 0.13968977216092 0.62500000000000 0.72943448450654 78.960 > 33 37 Se 0.36031022783908 0.37500000000000 0.47943448450654 78.960 > 37 38 Se 0.36031022783908 0.87500000000000 0.47943448450654 78.960 > 37 39 Se 0.36031022783908 0.37500000000000 0.97943448450654 78.960 > 37 40 Se 0.36031022783908 0.87500000000000 0.97943448450654 78.960 > 37 41 Se 0.86031022783908 0.37500000000000 0.27056551549346 78.960 > 41 42 Se 0.86031022783908 0.87500000000000 0.27056551549346 78.960 > 41 43 Se 0.86031022783908 0.37500000000000 0.77056551549346 78.960 > 41 44 Se 0.86031022783908 0.87500000000000 0.77056551549346 78.960 > 41 45 Se 0.63968977216092 0.12500000000000 0.02056551549346 78.960 > 45 46 Se 0.63968977216092 0.62500000000000 0.02056551549346 78.960 > 45 47 Se 0.63968977216092 0.12500000000000 0.52056551549346 78.960 > 45 48 Se 0.63968977216092 0.62500000000000 0.52056551549346 78.960 > 45 49 Se 0.15049134220440 0.37500000000000 0.19498922440043 78.960 > 49 50 Se 0.15049134220440 0.87500000000000 0.19498922440043 78.960 > 49 51 Se 0.15049134220440 0.37500000000000 0.69498922440043 78.960 > 49 52 Se 0.15049134220440 0.87500000000000 0.69498922440043 78.960 > 49 53 Se 0.65049134220440 0.37500000000000 0.05501077559957 78.960 > 53 54 Se 0.65049134220440 0.87500000000000 0.05501077559957 78.960 > 53 55 Se 0.65049134220440 0.37500000000000 0.55501077559957 78.960 > 53 56 Se 0.65049134220440 0.87500000000000 0.55501077559957 78.960 > 53 57 Se 0.84950865779560 0.12500000000000 0.30501077559957 78.960 > 57 58 Se 0.84950865779560 0.62500000000000 0.30501077559957 78.960 > 57 59 Se 0.84950865779560 0.12500000000000 0.80501077559957 78.960 > 57 60 Se 0.84950865779560 0.62500000000000 0.80501077559957 78.960 > 57 61 Se 0.34950865779560 0.12500000000000 0.44498922440043 78.960 > 61 62 Se 0.34950865779560 0.62500000000000 0.44498922440043 78.960 > 61 63 Se 0.34950865779560 0.12500000000000 0.94498922440043 78.960 > 61 64 Se 0.34950865779560 0.62500000000000 0.94498922440043 78.960 > 61 65 Rb 0.53875161557026 0.12500000000000 0.26121524971345 85.468 > 65 66 Rb 0.53875161557026 0.62500000000000 0.26121524971345 85.468 > 65 67 Rb 0.53875161557026 0.12500000000000 0.76121524971345 85.468 > 65 68 Rb 0.53875161557026 0.62500000000000 0.76121524971345 85.468 > 65 69 Rb 0.96124838442974 0.37500000000000 0.01121524971345 85.468 > 69 70 Rb 0.96124838442974 0.87500000000000 0.01121524971345 85.468 > 69 71 Rb 0.96124838442974 0.37500000000000 0.51121524971345 85.468 > 69 72 Rb 0.96124838442974 0.87500000000000 0.51121524971345 85.468 > 69 73 Rb 0.46124838442974 0.37500000000000 0.23878475028655 85.468 > 73 74 Rb 0.46124838442974 0.87500000000000 0.23878475028655 85.468 > 73 75 Rb 0.46124838442974 0.37500000000000 0.73878475028655 85.468 > 73 76 Rb 0.46124838442974 0.87500000000000 0.73878475028655 85.468 > 73 77 Rb 0.03875161557026 0.12500000000000 0.48878475028655 85.468 > 77 78 Rb 0.03875161557026 0.62500000000000 0.48878475028655 85.468 > 77 79 Rb 0.03875161557026 0.12500000000000 0.98878475028655 85.468 > 77 80 Rb 0.03875161557026 0.62500000000000 0.98878475028655 85.468 > 77 81 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 81 82 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 81 83 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 81 84 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 81 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 85 86 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 85 87 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 85 88 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 85 89 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 89 90 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 89 91 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 89 92 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 89 93 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 93 94 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 93 95 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 93 96 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 93 97 Cd 0.75540045236539 0.29734579089352 0.15687338055940 112.411 > 97 98 Cd 0.75540045236539 0.79734579089352 0.15687338055940 112.411 > 97 99 Cd 0.75540045236539 0.29734579089352 0.65687338055940 112.411 > 97 100 Cd 0.75540045236539 0.79734579089352 0.65687338055940 112.411 > 97 101 Cd 0.74459954763461 0.20265420910648 0.40687338055940 112.411 > 101 102 Cd 0.74459954763461 0.70265420910648 0.40687338055940 112.411 > 101 103 Cd 0.74459954763461 0.20265420910648 0.90687338055940 112.411 > 101 104 Cd 0.74459954763461 0.70265420910648 0.90687338055940 112.411 > 101 105 Cd 0.24459954763461 0.04734579089352 0.34312661944060 112.411 > 105 106 Cd 0.24459954763461 0.54734579089352 0.34312661944060 112.411 > 105 107 Cd 0.24459954763461 0.04734579089352 0.84312661944060 112.411 > 105 108 Cd 0.24459954763461 0.54734579089352 0.84312661944060 112.411 > 105 109 Cd 0.25540045236539 0.45265420910648 0.09312661944060 112.411 > 109 110 Cd 0.25540045236539 0.95265420910648 0.09312661944060 112.411 > 109 111 Cd 0.25540045236539 0.45265420910648 0.59312661944060 112.411 > 109 112 Cd 0.25540045236539 0.95265420910648 0.59312661944060 112.411 > 109 113 Cd 0.24459954763461 0.20265420910648 0.34312661944060 112.411 > 113 114 Cd 0.24459954763461 0.70265420910648 0.34312661944060 112.411 > 113 115 Cd 0.24459954763461 0.20265420910648 0.84312661944060 112.411 > 113 116 Cd 0.24459954763461 0.70265420910648 0.84312661944060 112.411 > 113 117 Cd 0.25540045236539 0.29734579089352 0.09312661944060 112.411 > 117 118 Cd 0.25540045236539 0.79734579089352 0.09312661944060 112.411 > 117 119 Cd 0.25540045236539 0.29734579089352 0.59312661944060 112.411 > 117 120 Cd 0.25540045236539 0.79734579089352 0.59312661944060 112.411 > 117 121 Cd 0.75540045236539 0.45265420910648 0.15687338055940 112.411 > 121 122 Cd 0.75540045236539 0.95265420910648 0.15687338055940 112.411 > 121 123 Cd 0.75540045236539 0.45265420910648 0.65687338055940 112.411 > 121 124 Cd 0.75540045236539 0.95265420910648 0.65687338055940 112.411 > 121 125 Cd 0.74459954763461 0.04734579089352 0.40687338055940 112.411 > 125 126 Cd 0.74459954763461 0.54734579089352 0.40687338055940 112.411 > 125 127 Cd 0.74459954763461 0.04734579089352 0.90687338055940 112.411 > 125 128 Cd 0.74459954763461 0.54734579089352 0.90687338055940 112.411 > 125 129 Cd 0.29536678235933 0.12500000000000 0.12696524649124 112.411 > 129 130 Cd 0.29536678235933 0.62500000000000 0.12696524649124 112.411 > 129 131 Cd 0.29536678235933 0.12500000000000 0.62696524649124 112.411 > 129 132 Cd 0.29536678235933 0.62500000000000 0.62696524649124 112.411 > 129 133 Cd 0.20463321764067 0.37500000000000 0.37696524649124 112.411 > 133 134 Cd 0.20463321764067 0.87500000000000 0.37696524649124 112.411 > 133 135 Cd 0.20463321764067 0.37500000000000 0.87696524649124 112.411 > 133 136 Cd 0.20463321764067 0.87500000000000 0.87696524649124 112.411 > 133 137 Cd 0.70463321764067 0.37500000000000 0.37303475350876 112.411 > 137 138 Cd 0.70463321764067 0.87500000000000 0.37303475350876 112.411 > 137 139 Cd 0.70463321764067 0.37500000000000 0.87303475350876 112.411 > 137 140 Cd 0.70463321764067 0.87500000000000 0.87303475350876 112.411 > 137 141 Cd 0.79536678235933 0.12500000000000 0.12303475350876 112.411 > 141 142 Cd 0.79536678235933 0.62500000000000 0.12303475350876 112.411 > 141 143 Cd 0.79536678235933 0.12500000000000 0.62303475350876 112.411 > 141 144 Cd 0.79536678235933 0.62500000000000 0.62303475350876 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5636780 0.0000000 0.0000000 0.0000000 6.3584273 0.0000000 0.0000000 0.0000000 6.6377791 -------------------------- Born effective charges -------------------------- 1 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 2 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 3 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 4 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 5 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 6 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 7 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 8 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 9 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 10 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 11 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 12 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 13 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 14 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 15 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 16 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 17 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 18 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 19 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 20 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 21 Rb 1.7511101 -0.0284323 -0.1170115 0.0862159 1.2344530 -0.0066378 -0.0738439 0.1136403 1.1263082 22 Rb 1.7511101 0.0284323 0.1170115 -0.0862159 1.2344530 -0.0066378 0.0738439 0.1136403 1.1263082 23 Rb 1.7511101 0.0284323 -0.1170115 -0.0862159 1.2344530 0.0066378 -0.0738439 -0.1136403 1.1263082 24 Rb 1.7511101 -0.0284323 0.1170115 0.0862159 1.2344530 0.0066378 0.0738439 -0.1136403 1.1263082 25 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 26 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 27 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 28 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 29 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 30 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 31 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 32 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 33 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 34 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 35 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 36 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, 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 (xzz) 0.00000000 (xzz) 0.00000000 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:25:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:25:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.957653940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.789822470000000 Atomic positions (fractional): 1 Se 0.63666620654140 0.53738433434679 0.59382334823392 78.960 2 Se 0.86333379345860 0.46261566565321 0.09382334823392 78.960 3 Se 0.36333379345861 0.03738433434679 0.40617665176608 78.960 4 Se 0.13666620654139 0.96261566565321 0.90617665176608 78.960 5 Se 0.36333379345861 0.46261566565321 0.40617665176608 78.960 6 Se 0.13666620654139 0.53738433434679 0.90617665176608 78.960 7 Se 0.63666620654140 0.96261566565321 0.59382334823392 78.960 8 Se 0.86333379345860 0.03738433434679 0.09382334823392 78.960 9 Se 0.13968977216092 0.25000000000000 0.45886896901308 78.960 10 Se 0.36031022783908 0.75000000000000 0.95886896901308 78.960 11 Se 0.86031022783908 0.75000000000000 0.54113103098692 78.960 12 Se 0.63968977216092 0.25000000000000 0.04113103098692 78.960 13 Se 0.15049134220440 0.75000000000000 0.38997844880087 78.960 14 Se 0.65049134220440 0.75000000000000 0.11002155119913 78.960 15 Se 0.84950865779560 0.25000000000000 0.61002155119913 78.960 16 Se 0.34950865779560 0.25000000000000 0.88997844880087 78.960 17 Rb 0.53875161557026 0.25000000000000 0.52243049942691 85.468 18 Rb 0.96124838442974 0.75000000000000 0.02243049942691 85.468 19 Rb 0.46124838442974 0.75000000000000 0.47756950057309 85.468 20 Rb 0.03875161557026 0.25000000000000 0.97756950057309 85.468 21 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 22 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 23 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 24 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 25 Cd 0.75540045236539 0.59469158178705 0.31374676111881 112.411 26 Cd 0.74459954763461 0.40530841821295 0.81374676111881 112.411 27 Cd 0.24459954763461 0.09469158178705 0.68625323888119 112.411 28 Cd 0.25540045236539 0.90530841821295 0.18625323888119 112.411 29 Cd 0.24459954763461 0.40530841821295 0.68625323888119 112.411 30 Cd 0.25540045236539 0.59469158178705 0.18625323888119 112.411 31 Cd 0.75540045236539 0.90530841821295 0.31374676111881 112.411 32 Cd 0.74459954763461 0.09469158178705 0.81374676111881 112.411 33 Cd 0.29536678235933 0.25000000000000 0.25393049298248 112.411 34 Cd 0.20463321764067 0.75000000000000 0.75393049298248 112.411 35 Cd 0.70463321764067 0.75000000000000 0.74606950701752 112.411 36 Cd 0.79536678235933 0.25000000000000 0.24606950701752 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.578197749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.915307880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.579644940000000 Atomic positions (fractional): 1 Se 0.63666620654140 0.26869216717340 0.29691167411696 78.960 > 1 2 Se 0.63666620654140 0.76869216717340 0.29691167411696 78.960 > 1 3 Se 0.63666620654140 0.26869216717340 0.79691167411696 78.960 > 1 4 Se 0.63666620654140 0.76869216717340 0.79691167411696 78.960 > 1 5 Se 0.86333379345860 0.23130783282660 0.04691167411696 78.960 > 5 6 Se 0.86333379345860 0.73130783282660 0.04691167411696 78.960 > 5 7 Se 0.86333379345860 0.23130783282660 0.54691167411696 78.960 > 5 8 Se 0.86333379345860 0.73130783282660 0.54691167411696 78.960 > 5 9 Se 0.36333379345861 0.01869216717340 0.20308832588304 78.960 > 9 10 Se 0.36333379345861 0.51869216717340 0.20308832588304 78.960 > 9 11 Se 0.36333379345861 0.01869216717340 0.70308832588304 78.960 > 9 12 Se 0.36333379345861 0.51869216717340 0.70308832588304 78.960 > 9 13 Se 0.13666620654139 0.48130783282660 0.45308832588304 78.960 > 13 14 Se 0.13666620654139 0.98130783282660 0.45308832588304 78.960 > 13 15 Se 0.13666620654139 0.48130783282660 0.95308832588304 78.960 > 13 16 Se 0.13666620654139 0.98130783282660 0.95308832588304 78.960 > 13 17 Se 0.36333379345861 0.23130783282660 0.20308832588304 78.960 > 17 18 Se 0.36333379345861 0.73130783282660 0.20308832588304 78.960 > 17 19 Se 0.36333379345861 0.23130783282660 0.70308832588304 78.960 > 17 20 Se 0.36333379345861 0.73130783282660 0.70308832588304 78.960 > 17 21 Se 0.13666620654139 0.26869216717340 0.45308832588304 78.960 > 21 22 Se 0.13666620654139 0.76869216717340 0.45308832588304 78.960 > 21 23 Se 0.13666620654139 0.26869216717340 0.95308832588304 78.960 > 21 24 Se 0.13666620654139 0.76869216717340 0.95308832588304 78.960 > 21 25 Se 0.63666620654140 0.48130783282660 0.29691167411696 78.960 > 25 26 Se 0.63666620654140 0.98130783282660 0.29691167411696 78.960 > 25 27 Se 0.63666620654140 0.48130783282660 0.79691167411696 78.960 > 25 28 Se 0.63666620654140 0.98130783282660 0.79691167411696 78.960 > 25 29 Se 0.86333379345860 0.01869216717340 0.04691167411696 78.960 > 29 30 Se 0.86333379345860 0.51869216717340 0.04691167411696 78.960 > 29 31 Se 0.86333379345860 0.01869216717340 0.54691167411696 78.960 > 29 32 Se 0.86333379345860 0.51869216717340 0.54691167411696 78.960 > 29 33 Se 0.13968977216092 0.12500000000000 0.22943448450654 78.960 > 33 34 Se 0.13968977216092 0.62500000000000 0.22943448450654 78.960 > 33 35 Se 0.13968977216092 0.12500000000000 0.72943448450654 78.960 > 33 36 Se 0.13968977216092 0.62500000000000 0.72943448450654 78.960 > 33 37 Se 0.36031022783908 0.37500000000000 0.47943448450654 78.960 > 37 38 Se 0.36031022783908 0.87500000000000 0.47943448450654 78.960 > 37 39 Se 0.36031022783908 0.37500000000000 0.97943448450654 78.960 > 37 40 Se 0.36031022783908 0.87500000000000 0.97943448450654 78.960 > 37 41 Se 0.86031022783908 0.37500000000000 0.27056551549346 78.960 > 41 42 Se 0.86031022783908 0.87500000000000 0.27056551549346 78.960 > 41 43 Se 0.86031022783908 0.37500000000000 0.77056551549346 78.960 > 41 44 Se 0.86031022783908 0.87500000000000 0.77056551549346 78.960 > 41 45 Se 0.63968977216092 0.12500000000000 0.02056551549346 78.960 > 45 46 Se 0.63968977216092 0.62500000000000 0.02056551549346 78.960 > 45 47 Se 0.63968977216092 0.12500000000000 0.52056551549346 78.960 > 45 48 Se 0.63968977216092 0.62500000000000 0.52056551549346 78.960 > 45 49 Se 0.15049134220440 0.37500000000000 0.19498922440043 78.960 > 49 50 Se 0.15049134220440 0.87500000000000 0.19498922440043 78.960 > 49 51 Se 0.15049134220440 0.37500000000000 0.69498922440043 78.960 > 49 52 Se 0.15049134220440 0.87500000000000 0.69498922440043 78.960 > 49 53 Se 0.65049134220440 0.37500000000000 0.05501077559957 78.960 > 53 54 Se 0.65049134220440 0.87500000000000 0.05501077559957 78.960 > 53 55 Se 0.65049134220440 0.37500000000000 0.55501077559957 78.960 > 53 56 Se 0.65049134220440 0.87500000000000 0.55501077559957 78.960 > 53 57 Se 0.84950865779560 0.12500000000000 0.30501077559957 78.960 > 57 58 Se 0.84950865779560 0.62500000000000 0.30501077559957 78.960 > 57 59 Se 0.84950865779560 0.12500000000000 0.80501077559957 78.960 > 57 60 Se 0.84950865779560 0.62500000000000 0.80501077559957 78.960 > 57 61 Se 0.34950865779560 0.12500000000000 0.44498922440043 78.960 > 61 62 Se 0.34950865779560 0.62500000000000 0.44498922440043 78.960 > 61 63 Se 0.34950865779560 0.12500000000000 0.94498922440043 78.960 > 61 64 Se 0.34950865779560 0.62500000000000 0.94498922440043 78.960 > 61 65 Rb 0.53875161557026 0.12500000000000 0.26121524971345 85.468 > 65 66 Rb 0.53875161557026 0.62500000000000 0.26121524971345 85.468 > 65 67 Rb 0.53875161557026 0.12500000000000 0.76121524971345 85.468 > 65 68 Rb 0.53875161557026 0.62500000000000 0.76121524971345 85.468 > 65 69 Rb 0.96124838442974 0.37500000000000 0.01121524971345 85.468 > 69 70 Rb 0.96124838442974 0.87500000000000 0.01121524971345 85.468 > 69 71 Rb 0.96124838442974 0.37500000000000 0.51121524971345 85.468 > 69 72 Rb 0.96124838442974 0.87500000000000 0.51121524971345 85.468 > 69 73 Rb 0.46124838442974 0.37500000000000 0.23878475028655 85.468 > 73 74 Rb 0.46124838442974 0.87500000000000 0.23878475028655 85.468 > 73 75 Rb 0.46124838442974 0.37500000000000 0.73878475028655 85.468 > 73 76 Rb 0.46124838442974 0.87500000000000 0.73878475028655 85.468 > 73 77 Rb 0.03875161557026 0.12500000000000 0.48878475028655 85.468 > 77 78 Rb 0.03875161557026 0.62500000000000 0.48878475028655 85.468 > 77 79 Rb 0.03875161557026 0.12500000000000 0.98878475028655 85.468 > 77 80 Rb 0.03875161557026 0.62500000000000 0.98878475028655 85.468 > 77 81 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 81 82 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 81 83 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 81 84 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 81 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 85 86 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 85 87 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 85 88 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 85 89 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 89 90 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 89 91 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 89 92 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 89 93 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 93 94 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 93 95 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 93 96 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 93 97 Cd 0.75540045236539 0.29734579089352 0.15687338055940 112.411 > 97 98 Cd 0.75540045236539 0.79734579089352 0.15687338055940 112.411 > 97 99 Cd 0.75540045236539 0.29734579089352 0.65687338055940 112.411 > 97 100 Cd 0.75540045236539 0.79734579089352 0.65687338055940 112.411 > 97 101 Cd 0.74459954763461 0.20265420910648 0.40687338055940 112.411 > 101 102 Cd 0.74459954763461 0.70265420910648 0.40687338055940 112.411 > 101 103 Cd 0.74459954763461 0.20265420910648 0.90687338055940 112.411 > 101 104 Cd 0.74459954763461 0.70265420910648 0.90687338055940 112.411 > 101 105 Cd 0.24459954763461 0.04734579089352 0.34312661944060 112.411 > 105 106 Cd 0.24459954763461 0.54734579089352 0.34312661944060 112.411 > 105 107 Cd 0.24459954763461 0.04734579089352 0.84312661944060 112.411 > 105 108 Cd 0.24459954763461 0.54734579089352 0.84312661944060 112.411 > 105 109 Cd 0.25540045236539 0.45265420910648 0.09312661944060 112.411 > 109 110 Cd 0.25540045236539 0.95265420910648 0.09312661944060 112.411 > 109 111 Cd 0.25540045236539 0.45265420910648 0.59312661944060 112.411 > 109 112 Cd 0.25540045236539 0.95265420910648 0.59312661944060 112.411 > 109 113 Cd 0.24459954763461 0.20265420910648 0.34312661944060 112.411 > 113 114 Cd 0.24459954763461 0.70265420910648 0.34312661944060 112.411 > 113 115 Cd 0.24459954763461 0.20265420910648 0.84312661944060 112.411 > 113 116 Cd 0.24459954763461 0.70265420910648 0.84312661944060 112.411 > 113 117 Cd 0.25540045236539 0.29734579089352 0.09312661944060 112.411 > 117 118 Cd 0.25540045236539 0.79734579089352 0.09312661944060 112.411 > 117 119 Cd 0.25540045236539 0.29734579089352 0.59312661944060 112.411 > 117 120 Cd 0.25540045236539 0.79734579089352 0.59312661944060 112.411 > 117 121 Cd 0.75540045236539 0.45265420910648 0.15687338055940 112.411 > 121 122 Cd 0.75540045236539 0.95265420910648 0.15687338055940 112.411 > 121 123 Cd 0.75540045236539 0.45265420910648 0.65687338055940 112.411 > 121 124 Cd 0.75540045236539 0.95265420910648 0.65687338055940 112.411 > 121 125 Cd 0.74459954763461 0.04734579089352 0.40687338055940 112.411 > 125 126 Cd 0.74459954763461 0.54734579089352 0.40687338055940 112.411 > 125 127 Cd 0.74459954763461 0.04734579089352 0.90687338055940 112.411 > 125 128 Cd 0.74459954763461 0.54734579089352 0.90687338055940 112.411 > 125 129 Cd 0.29536678235933 0.12500000000000 0.12696524649124 112.411 > 129 130 Cd 0.29536678235933 0.62500000000000 0.12696524649124 112.411 > 129 131 Cd 0.29536678235933 0.12500000000000 0.62696524649124 112.411 > 129 132 Cd 0.29536678235933 0.62500000000000 0.62696524649124 112.411 > 129 133 Cd 0.20463321764067 0.37500000000000 0.37696524649124 112.411 > 133 134 Cd 0.20463321764067 0.87500000000000 0.37696524649124 112.411 > 133 135 Cd 0.20463321764067 0.37500000000000 0.87696524649124 112.411 > 133 136 Cd 0.20463321764067 0.87500000000000 0.87696524649124 112.411 > 133 137 Cd 0.70463321764067 0.37500000000000 0.37303475350876 112.411 > 137 138 Cd 0.70463321764067 0.87500000000000 0.37303475350876 112.411 > 137 139 Cd 0.70463321764067 0.37500000000000 0.87303475350876 112.411 > 137 140 Cd 0.70463321764067 0.87500000000000 0.87303475350876 112.411 > 137 141 Cd 0.79536678235933 0.12500000000000 0.12303475350876 112.411 > 141 142 Cd 0.79536678235933 0.62500000000000 0.12303475350876 112.411 > 141 143 Cd 0.79536678235933 0.12500000000000 0.62303475350876 112.411 > 141 144 Cd 0.79536678235933 0.62500000000000 0.62303475350876 112.411 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5636780 0.0000000 0.0000000 0.0000000 6.3584273 0.0000000 0.0000000 0.0000000 6.6377791 -------------------------- Born effective charges -------------------------- 1 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 2 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 3 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 4 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 5 Se -1.6242127 -0.1253959 0.0225369 -0.0376708 -2.4799046 0.3770707 0.0814807 0.1149840 -2.2096811 6 Se -1.6242127 -0.1253959 -0.0225369 -0.0376708 -2.4799046 -0.3770707 -0.0814807 -0.1149840 -2.2096811 7 Se -1.6242127 0.1253959 0.0225369 0.0376708 -2.4799046 -0.3770707 0.0814807 -0.1149840 -2.2096811 8 Se -1.6242127 0.1253959 -0.0225369 0.0376708 -2.4799046 0.3770707 -0.0814807 0.1149840 -2.2096811 9 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 10 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 11 Se -2.1103315 0.0000000 -0.0903169 0.0000000 -2.1824432 0.0000000 -0.1237254 0.0000000 -2.2406354 12 Se -2.1103315 0.0000000 0.0903169 0.0000000 -2.1824432 0.0000000 0.1237254 0.0000000 -2.2406354 13 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 14 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 15 Se -1.5013177 0.0000000 0.2292400 0.0000000 -2.0382017 0.0000000 0.1812594 0.0000000 -2.6662486 16 Se -1.5013177 0.0000000 -0.2292400 0.0000000 -2.0382017 0.0000000 -0.1812594 0.0000000 -2.6662486 17 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 18 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 19 Rb 1.6865279 0.0000000 0.0272499 0.0000000 1.2603573 0.0000000 0.0514781 0.0000000 1.2252620 20 Rb 1.6865279 0.0000000 -0.0272499 0.0000000 1.2603573 0.0000000 -0.0514781 0.0000000 1.2252620 21 Rb 1.7511101 -0.0284323 -0.1170115 0.0862159 1.2344530 -0.0066378 -0.0738439 0.1136403 1.1263082 22 Rb 1.7511101 0.0284323 0.1170115 -0.0862159 1.2344530 -0.0066378 0.0738439 0.1136403 1.1263082 23 Rb 1.7511101 0.0284323 -0.1170115 -0.0862159 1.2344530 0.0066378 -0.0738439 -0.1136403 1.1263082 24 Rb 1.7511101 -0.0284323 0.1170115 0.0862159 1.2344530 0.0066378 0.0738439 -0.1136403 1.1263082 25 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 26 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 27 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 28 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 29 Cd 1.1869192 -0.1997865 -0.1124962 -0.3661555 2.2204576 0.2714785 -0.3079292 -0.0071308 2.2343243 30 Cd 1.1869192 -0.1997865 0.1124962 -0.3661555 2.2204576 -0.2714785 0.3079292 0.0071308 2.2343243 31 Cd 1.1869192 0.1997865 -0.1124962 0.3661555 2.2204576 -0.2714785 -0.3079292 0.0071308 2.2343243 32 Cd 1.1869192 0.1997865 0.1124962 0.3661555 2.2204576 0.2714785 0.3079292 -0.0071308 2.2343243 33 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 34 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 35 Cd 1.0485982 0.0000000 -0.2170485 0.0000000 2.2447288 0.0000000 -0.6888516 0.0000000 2.5060274 36 Cd 1.0485982 0.0000000 0.2170485 0.0000000 2.2447288 0.0000000 0.6888516 0.0000000 2.5060274 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzz) 0.00000000 (xzz) 0.00000000 (xzz) 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 5 7 ] 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: 0.40, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 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 0.689 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 12.825 0.000 0.000) 12.825 0.375 ( 15.835 0.000 0.000) 15.835 0.561 ( -2.994 0.000 0.000) 2.994 0.601 ( 18.434 0.000 0.000) 18.434 0.708 ( -12.715 0.000 0.000) 12.715 1.007 ( 3.315 0.000 0.000) 3.315 1.009 ( 5.627 0.000 0.000) 5.627 1.071 ( -4.492 0.000 0.000) 4.492 1.077 ( 1.580 0.000 0.000) 1.580 1.089 ( -14.590 0.000 0.000) 14.590 1.209 ( -3.659 0.000 0.000) 3.659 1.222 ( -6.303 0.000 0.000) 6.303 1.259 ( 2.479 0.000 0.000) 2.479 1.318 ( 2.642 0.000 0.000) 2.642 1.330 ( -3.084 0.000 0.000) 3.084 1.391 ( -2.188 0.000 0.000) 2.188 1.413 ( 2.981 0.000 0.000) 2.981 1.435 ( 0.945 0.000 0.000) 0.945 1.474 ( 7.829 0.000 0.000) 7.829 1.481 ( -1.147 0.000 0.000) 1.147 1.493 ( -0.923 0.000 0.000) 0.923 1.543 ( 2.417 0.000 0.000) 2.417 1.557 ( 0.096 0.000 0.000) 0.096 1.572 ( -1.132 0.000 0.000) 1.132 1.612 ( -1.097 0.000 0.000) 1.097 1.645 ( 2.992 0.000 0.000) 2.992 1.652 ( -4.110 0.000 0.000) 4.110 1.664 ( 1.457 0.000 0.000) 1.457 1.697 ( -1.735 0.000 0.000) 1.735 1.736 ( -4.665 0.000 0.000) 4.665 1.780 ( 0.109 0.000 0.000) 0.109 1.791 ( -0.719 0.000 0.000) 0.719 1.806 ( 2.426 0.000 0.000) 2.426 1.824 ( 2.358 0.000 0.000) 2.358 1.846 ( 0.135 0.000 0.000) 0.135 1.861 ( -1.047 0.000 0.000) 1.047 1.938 ( -2.315 0.000 0.000) 2.315 1.942 ( -0.722 0.000 0.000) 0.722 2.092 ( 2.254 0.000 0.000) 2.254 2.112 ( 0.252 0.000 0.000) 0.252 2.115 ( 2.143 0.000 0.000) 2.143 2.157 ( -1.392 0.000 0.000) 1.392 2.165 ( -2.832 0.000 0.000) 2.832 2.199 ( -4.017 0.000 0.000) 4.017 2.226 ( 0.579 0.000 0.000) 0.579 2.237 ( -0.352 0.000 0.000) 0.352 2.298 ( 1.536 0.000 0.000) 1.536 2.322 ( 1.616 0.000 0.000) 1.616 2.338 ( -1.196 0.000 0.000) 1.196 2.343 ( 0.283 0.000 0.000) 0.283 2.415 ( 5.248 0.000 0.000) 5.248 2.484 ( 0.754 0.000 0.000) 0.754 2.486 ( 0.480 0.000 0.000) 0.480 2.510 ( -2.622 0.000 0.000) 2.622 2.516 ( 1.925 0.000 0.000) 1.925 2.562 ( -1.980 0.000 0.000) 1.980 2.588 ( 3.146 0.000 0.000) 3.146 2.640 ( -1.689 0.000 0.000) 1.689 2.812 ( 5.368 0.000 0.000) 5.368 2.964 ( -6.196 0.000 0.000) 6.196 3.526 ( 2.500 0.000 0.000) 2.500 3.560 ( 0.322 0.000 0.000) 0.322 3.566 ( -0.150 0.000 0.000) 0.150 3.595 ( -3.138 0.000 0.000) 3.138 3.722 ( 0.668 0.000 0.000) 0.668 3.738 ( -0.574 0.000 0.000) 0.574 3.807 ( 1.409 0.000 0.000) 1.409 3.825 ( 0.290 0.000 0.000) 0.290 3.829 ( -0.467 0.000 0.000) 0.467 3.833 ( -0.319 0.000 0.000) 0.319 3.993 ( 0.095 0.000 0.000) 0.095 3.999 ( -0.429 0.000 0.000) 0.429 4.019 ( 0.417 0.000 0.000) 0.417 4.025 ( -0.045 0.000 0.000) 0.045 4.055 ( 1.032 0.000 0.000) 1.032 4.082 ( -1.163 0.000 0.000) 1.163 4.338 ( 0.018 0.000 0.000) 0.018 4.346 ( -0.606 0.000 0.000) 0.606 4.410 ( 0.984 0.000 0.000) 0.984 4.433 ( 0.675 0.000 0.000) 0.675 4.439 ( -1.362 0.000 0.000) 1.362 4.444 ( -0.226 0.000 0.000) 0.226 4.527 ( 1.339 0.000 0.000) 1.339 4.528 ( 2.150 0.000 0.000) 2.150 4.561 ( -1.112 0.000 0.000) 1.112 4.581 ( -1.849 0.000 0.000) 1.849 4.701 ( 4.077 0.000 0.000) 4.077 4.812 ( -4.763 0.000 0.000) 4.763 4.840 ( 0.786 0.000 0.000) 0.786 4.860 ( -0.755 0.000 0.000) 0.755 5.087 ( 2.278 0.000 0.000) 2.278 5.142 ( -1.741 0.000 0.000) 1.741 5.172 ( 1.108 0.000 0.000) 1.108 5.208 ( -1.607 0.000 0.000) 1.607 5.216 ( 1.083 0.000 0.000) 1.083 5.244 ( -0.980 0.000 0.000) 0.980 5.489 ( 0.130 0.000 0.000) 0.130 5.494 ( -0.218 0.000 0.000) 0.218 5.681 ( 2.571 0.000 0.000) 2.571 5.705 ( 0.368 0.000 0.000) 0.368 5.710 ( -0.306 0.000 0.000) 0.306 5.742 ( -2.052 0.000 0.000) 2.052 6.039 ( 0.257 0.000 0.000) 0.257 6.044 ( -0.201 0.000 0.000) 0.201 6.105 ( 0.334 0.000 0.000) 0.334 6.115 ( -0.428 0.000 0.000) 0.428 6.239 ( 0.378 0.000 0.000) 0.378 6.248 ( -0.301 0.000 0.000) 0.301 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 0.000 16.849 0.000) 16.849 0.328 ( 0.000 17.777 0.000) 17.777 0.488 ( 0.000 25.720 0.000) 25.720 0.742 ( 0.000 5.717 0.000) 5.717 0.914 ( 0.000 1.999 0.000) 1.999 0.940 ( 0.000 -0.419 0.000) 0.419 0.974 ( 0.000 3.102 0.000) 3.102 1.022 ( 0.000 -3.062 0.000) 3.062 1.084 ( 0.000 -1.831 0.000) 1.831 1.123 ( 0.000 -9.026 0.000) 9.026 1.171 ( 0.000 -1.037 0.000) 1.037 1.186 ( 0.000 -6.840 0.000) 6.840 1.219 ( 0.000 -10.711 0.000) 10.711 1.278 ( 0.000 -7.770 0.000) 7.770 1.301 ( 0.000 -3.272 0.000) 3.272 1.378 ( 0.000 -5.328 0.000) 5.328 1.445 ( 0.000 0.871 0.000) 0.871 1.452 ( 0.000 2.406 0.000) 2.406 1.470 ( 0.000 8.495 0.000) 8.495 1.475 ( 0.000 5.564 0.000) 5.564 1.513 ( 0.000 -3.655 0.000) 3.655 1.522 ( 0.000 2.008 0.000) 2.008 1.567 ( 0.000 0.699 0.000) 0.699 1.585 ( 0.000 -0.394 0.000) 0.394 1.628 ( 0.000 4.494 0.000) 4.494 1.639 ( 0.000 0.886 0.000) 0.886 1.656 ( 0.000 -3.125 0.000) 3.125 1.666 ( 0.000 5.705 0.000) 5.705 1.751 ( 0.000 -3.330 0.000) 3.330 1.777 ( 0.000 1.007 0.000) 1.007 1.785 ( 0.000 0.512 0.000) 0.512 1.787 ( 0.000 -1.750 0.000) 1.750 1.820 ( 0.000 -4.101 0.000) 4.101 1.822 ( 0.000 7.148 0.000) 7.148 1.883 ( 0.000 2.154 0.000) 2.154 1.887 ( 0.000 5.768 0.000) 5.768 1.935 ( 0.000 3.023 0.000) 3.023 1.985 ( 0.000 0.073 0.000) 0.073 1.992 ( 0.000 0.226 0.000) 0.226 2.050 ( 0.000 -0.794 0.000) 0.794 2.087 ( 0.000 -2.889 0.000) 2.889 2.129 ( 0.000 -8.673 0.000) 8.673 2.168 ( 0.000 -4.028 0.000) 4.028 2.186 ( 0.000 0.160 0.000) 0.160 2.216 ( 0.000 -2.877 0.000) 2.877 2.229 ( 0.000 -2.675 0.000) 2.675 2.264 ( 0.000 -0.427 0.000) 0.427 2.290 ( 0.000 1.346 0.000) 1.346 2.301 ( 0.000 2.458 0.000) 2.458 2.356 ( 0.000 0.591 0.000) 0.591 2.379 ( 0.000 1.635 0.000) 1.635 2.386 ( 0.000 -9.433 0.000) 9.433 2.495 ( 0.000 -0.739 0.000) 0.739 2.497 ( 0.000 1.987 0.000) 1.987 2.534 ( 0.000 -1.238 0.000) 1.238 2.548 ( 0.000 3.877 0.000) 3.877 2.623 ( 0.000 2.610 0.000) 2.610 2.643 ( 0.000 -1.458 0.000) 1.458 2.743 ( 0.000 -1.518 0.000) 1.518 2.753 ( 0.000 -0.563 0.000) 0.563 3.563 ( 0.000 1.426 0.000) 1.426 3.570 ( 0.000 5.871 0.000) 5.871 3.577 ( 0.000 1.022 0.000) 1.022 3.681 ( 0.000 -2.993 0.000) 2.993 3.713 ( 0.000 -3.002 0.000) 3.002 3.792 ( 0.000 0.900 0.000) 0.900 3.816 ( 0.000 -1.936 0.000) 1.936 3.847 ( 0.000 0.956 0.000) 0.956 3.848 ( 0.000 2.800 0.000) 2.800 3.860 ( 0.000 -0.535 0.000) 0.535 3.966 ( 0.000 -2.288 0.000) 2.288 3.993 ( 0.000 -1.643 0.000) 1.643 4.051 ( 0.000 4.596 0.000) 4.596 4.095 ( 0.000 3.621 0.000) 3.621 4.121 ( 0.000 3.575 0.000) 3.575 4.308 ( 0.000 -2.035 0.000) 2.035 4.334 ( 0.000 -0.599 0.000) 0.599 4.387 ( 0.000 -1.134 0.000) 1.134 4.436 ( 0.000 1.401 0.000) 1.401 4.439 ( 0.000 -0.064 0.000) 0.064 4.470 ( 0.000 1.202 0.000) 1.202 4.472 ( 0.000 -0.677 0.000) 0.677 4.499 ( 0.000 0.033 0.000) 0.033 4.517 ( 0.000 0.868 0.000) 0.868 4.577 ( 0.000 -2.603 0.000) 2.603 4.601 ( 0.000 2.640 0.000) 2.640 4.634 ( 0.000 -1.865 0.000) 1.865 4.828 ( 0.000 -4.400 0.000) 4.400 4.873 ( 0.000 4.144 0.000) 4.144 5.057 ( 0.000 -0.417 0.000) 0.417 5.111 ( 0.000 1.807 0.000) 1.807 5.149 ( 0.000 -0.204 0.000) 0.204 5.190 ( 0.000 2.666 0.000) 2.666 5.228 ( 0.000 -0.056 0.000) 0.056 5.249 ( 0.000 -0.631 0.000) 0.631 5.338 ( 0.000 -1.299 0.000) 1.299 5.503 ( 0.000 1.549 0.000) 1.549 5.512 ( 0.000 1.698 0.000) 1.698 5.658 ( 0.000 -3.456 0.000) 3.456 5.684 ( 0.000 -2.906 0.000) 2.906 5.729 ( 0.000 1.511 0.000) 1.511 5.790 ( 0.000 0.985 0.000) 0.985 5.801 ( 0.000 3.565 0.000) 3.565 6.068 ( 0.000 0.437 0.000) 0.437 6.090 ( 0.000 1.662 0.000) 1.662 6.093 ( 0.000 -1.342 0.000) 1.342 6.220 ( 0.000 -1.493 0.000) 1.493 6.236 ( 0.000 -1.598 0.000) 1.598 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 11.224 7.324 0.000) 13.402 0.442 ( 8.143 12.239 0.000) 14.700 0.640 ( -7.224 7.199 0.000) 10.198 0.726 ( -12.378 1.797 0.000) 12.507 0.768 ( 17.108 15.203 0.000) 22.887 0.991 ( 2.922 -1.979 0.000) 3.529 1.002 ( 1.744 -2.684 0.000) 3.201 1.050 ( 1.967 -2.730 0.000) 3.365 1.064 ( -1.229 -2.637 0.000) 2.910 1.103 ( -5.981 0.085 0.000) 5.981 1.136 ( -4.708 0.220 0.000) 4.713 1.137 ( -4.516 -7.523 0.000) 8.774 1.225 ( 3.496 -5.768 0.000) 6.745 1.283 ( -0.732 -7.561 0.000) 7.597 1.335 ( 1.723 0.079 0.000) 1.724 1.373 ( -1.456 2.600 0.000) 2.980 1.421 ( -0.286 0.070 0.000) 0.295 1.425 ( 0.941 -6.655 0.000) 6.721 1.482 ( 0.043 3.783 0.000) 3.783 1.493 ( -1.014 0.576 0.000) 1.166 1.517 ( -0.035 3.860 0.000) 3.860 1.523 ( -0.093 3.438 0.000) 3.439 1.535 ( 0.663 -0.699 0.000) 0.963 1.565 ( -1.310 -0.509 0.000) 1.405 1.624 ( -0.055 2.001 0.000) 2.002 1.646 ( -0.661 1.352 0.000) 1.505 1.660 ( 1.192 -2.653 0.000) 2.908 1.672 ( 0.460 1.430 0.000) 1.502 1.747 ( -0.995 -0.695 0.000) 1.214 1.752 ( -1.302 0.421 0.000) 1.368 1.793 ( 0.701 1.011 0.000) 1.230 1.796 ( 0.195 -0.424 0.000) 0.466 1.805 ( -0.455 -1.998 0.000) 2.049 1.831 ( -2.689 3.278 0.000) 4.240 1.837 ( 1.571 2.924 0.000) 3.319 1.872 ( -0.942 2.059 0.000) 2.265 1.959 ( 0.686 3.117 0.000) 3.192 1.977 ( -0.792 2.645 0.000) 2.761 2.064 ( 2.989 -3.719 0.000) 4.772 2.087 ( 0.091 -3.679 0.000) 3.680 2.095 ( 2.839 -0.072 0.000) 2.840 2.153 ( 1.775 -3.818 0.000) 4.211 2.154 ( -1.994 0.062 0.000) 1.995 2.186 ( 0.127 -2.222 0.000) 2.226 2.213 ( 0.588 -5.101 0.000) 5.135 2.218 ( -0.334 -2.404 0.000) 2.427 2.225 ( -2.031 0.560 0.000) 2.107 2.279 ( -3.939 -7.347 0.000) 8.336 2.318 ( 2.005 0.644 0.000) 2.106 2.334 ( 0.439 1.078 0.000) 1.164 2.398 ( 0.799 -2.762 0.000) 2.875 2.411 ( -0.163 -0.790 0.000) 0.807 2.512 ( 1.802 1.344 0.000) 2.248 2.530 ( 0.506 -0.455 0.000) 0.680 2.563 ( 1.372 3.426 0.000) 3.691 2.565 ( 2.374 -1.508 0.000) 2.812 2.610 ( -0.786 3.091 0.000) 3.189 2.628 ( -1.436 -1.079 0.000) 1.796 2.776 ( 2.658 -2.974 0.000) 3.989 2.809 ( 1.339 -6.381 0.000) 6.520 3.567 ( 0.298 0.947 0.000) 0.993 3.574 ( -0.236 0.964 0.000) 0.993 3.611 ( 3.688 6.401 0.000) 7.388 3.690 ( 0.678 -3.000 0.000) 3.075 3.705 ( -0.684 -2.842 0.000) 2.923 3.729 ( -5.378 3.618 0.000) 6.482 3.819 ( 0.289 -1.276 0.000) 1.308 3.833 ( -1.069 0.312 0.000) 1.113 3.849 ( 0.042 2.430 0.000) 2.430 3.849 ( 0.020 1.717 0.000) 1.717 3.978 ( 0.729 -2.108 0.000) 2.231 3.990 ( -0.314 -1.780 0.000) 1.807 4.066 ( 1.404 5.834 0.000) 6.001 4.104 ( -1.378 4.492 0.000) 4.699 4.108 ( 1.347 4.022 0.000) 4.241 4.197 ( -7.661 8.217 0.000) 11.234 4.335 ( 0.300 -0.169 0.000) 0.344 4.359 ( -2.419 2.229 0.000) 3.289 4.402 ( 1.130 -0.815 0.000) 1.393 4.431 ( -1.242 -0.418 0.000) 1.310 4.446 ( 0.696 1.352 0.000) 1.521 4.461 ( -0.543 1.420 0.000) 1.520 4.523 ( 1.733 -0.545 0.000) 1.817 4.535 ( 1.372 0.933 0.000) 1.659 4.562 ( -1.240 -1.864 0.000) 2.239 4.573 ( -1.571 1.643 0.000) 2.273 4.679 ( 3.726 -2.289 0.000) 4.372 4.778 ( -4.028 -3.356 0.000) 5.243 4.890 ( 1.581 4.875 0.000) 5.125 4.962 ( -5.872 8.750 0.000) 10.537 5.089 ( 2.596 -0.128 0.000) 2.599 5.149 ( -1.225 0.338 0.000) 1.270 5.176 ( 0.680 0.483 0.000) 0.834 5.209 ( -1.520 0.086 0.000) 1.523 5.221 ( -0.934 0.314 0.000) 0.986 5.237 ( -1.000 -0.740 0.000) 1.244 5.501 ( 0.231 1.339 0.000) 1.359 5.508 ( -0.333 1.568 0.000) 1.603 5.668 ( 0.491 -3.184 0.000) 3.222 5.679 ( -0.404 -3.045 0.000) 3.071 5.717 ( 2.410 3.337 0.000) 4.116 5.775 ( -2.101 3.520 0.000) 4.099 5.995 ( 4.665 -5.521 0.000) 7.228 6.054 ( -1.314 -1.579 0.000) 2.054 6.090 ( -0.001 1.278 0.000) 1.278 6.091 ( -0.101 -0.000 0.000) 0.101 6.225 ( 0.363 -1.510 0.000) 1.553 6.233 ( -0.280 -1.566 0.000) 1.591 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 15.881 0.000) 15.881 0.643 ( 0.000 16.542 0.000) 16.542 0.832 ( 0.000 3.572 0.000) 3.572 0.881 ( 0.000 -0.770 0.000) 0.770 0.921 ( 0.000 -13.485 0.000) 13.485 0.930 ( 0.000 0.334 0.000) 0.334 0.937 ( 0.000 -0.247 0.000) 0.247 0.963 ( 0.000 -3.240 0.000) 3.240 0.980 ( 0.000 13.241 0.000) 13.241 1.069 ( 0.000 -2.108 0.000) 2.108 1.094 ( 0.000 3.170 0.000) 3.170 1.106 ( 0.000 -9.100 0.000) 9.100 1.137 ( 0.000 -0.146 0.000) 0.146 1.189 ( 0.000 1.670 0.000) 1.670 1.229 ( 0.000 -3.556 0.000) 3.556 1.281 ( 0.000 -9.125 0.000) 9.125 1.409 ( 0.000 -2.383 0.000) 2.383 1.416 ( 0.000 -4.295 0.000) 4.295 1.523 ( 0.000 3.066 0.000) 3.066 1.539 ( 0.000 2.999 0.000) 2.999 1.548 ( 0.000 1.636 0.000) 1.636 1.574 ( 0.000 -0.911 0.000) 0.911 1.582 ( 0.000 0.291 0.000) 0.291 1.613 ( 0.000 4.688 0.000) 4.688 1.625 ( 0.000 0.984 0.000) 0.984 1.652 ( 0.000 0.359 0.000) 0.359 1.654 ( 0.000 -5.845 0.000) 5.845 1.666 ( 0.000 -1.167 0.000) 1.167 1.767 ( 0.000 0.139 0.000) 0.139 1.776 ( 0.000 -0.548 0.000) 0.548 1.779 ( 0.000 -0.557 0.000) 0.557 1.785 ( 0.000 -0.455 0.000) 0.455 1.847 ( 0.000 10.882 0.000) 10.882 1.903 ( 0.000 0.464 0.000) 0.464 1.923 ( 0.000 -1.815 0.000) 1.815 1.950 ( 0.000 7.042 0.000) 7.042 1.978 ( 0.000 -1.649 0.000) 1.649 2.003 ( 0.000 2.695 0.000) 2.695 2.012 ( 0.000 -3.586 0.000) 3.586 2.027 ( 0.000 4.566 0.000) 4.566 2.031 ( 0.000 -1.194 0.000) 1.194 2.076 ( 0.000 -4.076 0.000) 4.076 2.080 ( 0.000 3.866 0.000) 3.866 2.131 ( 0.000 -5.768 0.000) 5.768 2.168 ( 0.000 -4.354 0.000) 4.354 2.173 ( 0.000 -12.265 0.000) 12.265 2.211 ( 0.000 2.138 0.000) 2.138 2.248 ( 0.000 -1.528 0.000) 1.528 2.328 ( 0.000 2.599 0.000) 2.599 2.350 ( 0.000 2.376 0.000) 2.376 2.372 ( 0.000 -1.855 0.000) 1.855 2.372 ( 0.000 0.087 0.000) 0.087 2.491 ( 0.000 0.313 0.000) 0.313 2.506 ( 0.000 -1.334 0.000) 1.334 2.547 ( 0.000 3.181 0.000) 3.181 2.603 ( 0.000 -2.767 0.000) 2.767 2.636 ( 0.000 5.241 0.000) 5.241 2.667 ( 0.000 2.156 0.000) 2.156 2.707 ( 0.000 -2.241 0.000) 2.241 2.719 ( 0.000 -3.392 0.000) 3.392 3.585 ( 0.000 1.567 0.000) 1.567 3.605 ( 0.000 2.100 0.000) 2.100 3.625 ( 0.000 -2.822 0.000) 2.822 3.653 ( 0.000 -3.142 0.000) 3.142 3.682 ( 0.000 5.394 0.000) 5.394 3.764 ( 0.000 -3.684 0.000) 3.684 3.813 ( 0.000 1.376 0.000) 1.376 3.839 ( 0.000 -1.287 0.000) 1.287 3.879 ( 0.000 2.031 0.000) 2.031 3.908 ( 0.000 3.307 0.000) 3.307 3.921 ( 0.000 -2.468 0.000) 2.468 3.960 ( 0.000 -2.255 0.000) 2.255 4.141 ( 0.000 3.730 0.000) 3.730 4.152 ( 0.000 2.061 0.000) 2.061 4.191 ( 0.000 3.891 0.000) 3.891 4.258 ( 0.000 -3.317 0.000) 3.317 4.328 ( 0.000 0.435 0.000) 0.435 4.357 ( 0.000 -2.126 0.000) 2.126 4.445 ( 0.000 0.622 0.000) 0.622 4.459 ( 0.000 -0.803 0.000) 0.803 4.472 ( 0.000 2.424 0.000) 2.424 4.489 ( 0.000 0.787 0.000) 0.787 4.498 ( 0.000 -0.208 0.000) 0.208 4.522 ( 0.000 -2.999 0.000) 2.999 4.544 ( 0.000 1.997 0.000) 1.997 4.590 ( 0.000 -2.760 0.000) 2.760 4.663 ( 0.000 3.970 0.000) 3.970 4.743 ( 0.000 -4.677 0.000) 4.677 4.960 ( 0.000 4.845 0.000) 4.845 5.031 ( 0.000 -2.652 0.000) 2.652 5.133 ( 0.000 0.733 0.000) 0.733 5.143 ( 0.000 -0.429 0.000) 0.429 5.229 ( 0.000 0.168 0.000) 0.168 5.236 ( 0.000 -0.650 0.000) 0.650 5.251 ( 0.000 3.418 0.000) 3.418 5.304 ( 0.000 -2.351 0.000) 2.351 5.541 ( 0.000 2.558 0.000) 2.558 5.557 ( 0.000 3.110 0.000) 3.110 5.595 ( 0.000 -3.300 0.000) 3.300 5.621 ( 0.000 -3.701 0.000) 3.701 5.763 ( 0.000 1.925 0.000) 1.925 5.791 ( 0.000 -0.925 0.000) 0.925 5.888 ( 0.000 5.662 0.000) 5.662 5.994 ( 0.000 -5.640 0.000) 5.640 6.132 ( 0.000 2.747 0.000) 2.747 6.137 ( 0.000 3.375 0.000) 3.375 6.182 ( 0.000 -2.578 0.000) 2.578 6.195 ( 0.000 -2.852 0.000) 2.852 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 2.961 12.360 0.000) 12.710 0.690 ( 3.016 13.722 0.000) 14.049 0.780 ( -7.760 4.796 0.000) 9.123 0.806 ( -4.108 10.242 0.000) 11.035 0.844 ( -0.242 -11.036 0.000) 11.039 0.879 ( -3.588 -8.017 0.000) 8.783 0.946 ( 1.467 -10.757 0.000) 10.857 0.976 ( -0.041 -6.128 0.000) 6.128 1.041 ( 3.364 2.560 0.000) 4.227 1.092 ( 4.652 7.372 0.000) 8.717 1.131 ( -3.739 2.486 0.000) 4.490 1.144 ( 3.107 -2.413 0.000) 3.934 1.162 ( -0.155 -0.758 0.000) 0.774 1.186 ( 1.450 3.133 0.000) 3.452 1.262 ( 2.757 -5.107 0.000) 5.804 1.302 ( 0.095 -7.335 0.000) 7.336 1.418 ( 2.603 2.433 0.000) 3.563 1.491 ( 3.164 -4.337 0.000) 5.368 1.496 ( -3.333 4.558 0.000) 5.646 1.529 ( 1.054 2.929 0.000) 3.113 1.535 ( -1.366 0.761 0.000) 1.563 1.567 ( -0.625 2.322 0.000) 2.404 1.578 ( 0.088 -0.626 0.000) 0.632 1.593 ( -2.408 1.637 0.000) 2.912 1.625 ( 0.430 1.905 0.000) 1.953 1.642 ( -0.112 0.223 0.000) 0.249 1.659 ( 0.067 -2.890 0.000) 2.891 1.661 ( -0.113 -0.544 0.000) 0.556 1.749 ( -0.507 0.279 0.000) 0.579 1.759 ( -1.370 1.770 0.000) 2.238 1.776 ( -0.390 -1.813 0.000) 1.854 1.776 ( -0.609 -1.000 0.000) 1.171 1.835 ( 0.355 5.643 0.000) 5.654 1.867 ( -2.113 1.998 0.000) 2.908 1.909 ( -0.937 -0.868 0.000) 1.278 1.909 ( -1.316 1.998 0.000) 2.392 1.999 ( 0.486 -3.342 0.000) 3.377 2.000 ( -0.038 -0.845 0.000) 0.846 2.013 ( 0.505 -0.972 0.000) 1.095 2.037 ( 1.008 4.075 0.000) 4.198 2.068 ( 1.202 1.726 0.000) 2.104 2.079 ( -2.023 -9.249 0.000) 9.467 2.125 ( 2.581 2.225 0.000) 3.408 2.130 ( 0.423 -5.802 0.000) 5.818 2.147 ( 0.259 -4.738 0.000) 4.746 2.173 ( 1.146 -2.289 0.000) 2.560 2.184 ( -2.329 2.103 0.000) 3.138 2.223 ( -2.238 -1.394 0.000) 2.636 2.345 ( 1.374 2.070 0.000) 2.485 2.362 ( 0.284 1.565 0.000) 1.591 2.380 ( 0.468 -0.422 0.000) 0.630 2.384 ( 0.324 -1.989 0.000) 2.016 2.526 ( 1.537 0.131 0.000) 1.542 2.537 ( 2.374 -1.152 0.000) 2.639 2.543 ( -0.211 2.129 0.000) 2.139 2.583 ( -1.496 -1.849 0.000) 2.378 2.649 ( 0.773 4.147 0.000) 4.218 2.663 ( -0.368 2.879 0.000) 2.903 2.719 ( 0.837 -3.177 0.000) 3.285 2.728 ( 0.289 -4.023 0.000) 4.034 3.590 ( 0.427 1.709 0.000) 1.761 3.600 ( -0.373 1.982 0.000) 2.017 3.633 ( 0.610 -2.910 0.000) 2.973 3.647 ( -0.531 -3.070 0.000) 3.115 3.711 ( 2.429 4.442 0.000) 5.063 3.776 ( -2.779 2.270 0.000) 3.589 3.779 ( 1.239 -3.026 0.000) 3.270 3.815 ( -1.675 -1.789 0.000) 2.451 3.889 ( 0.657 2.505 0.000) 2.589 3.903 ( -0.462 3.089 0.000) 3.124 3.935 ( 0.916 -2.476 0.000) 2.640 3.953 ( -0.555 -2.372 0.000) 2.436 4.156 ( 0.801 3.168 0.000) 3.268 4.174 ( 2.219 1.829 0.000) 2.876 4.178 ( -0.979 3.643 0.000) 3.773 4.231 ( -2.203 -1.832 0.000) 2.865 4.345 ( 1.672 1.556 0.000) 2.284 4.379 ( 1.752 -1.707 0.000) 2.446 4.407 ( -3.251 1.700 0.000) 3.669 4.424 ( -1.893 -0.501 0.000) 1.959 4.479 ( 0.536 2.141 0.000) 2.207 4.489 ( -0.234 1.421 0.000) 1.440 4.510 ( 0.728 -0.876 0.000) 1.139 4.521 ( -0.205 -2.317 0.000) 2.326 4.567 ( 2.007 2.570 0.000) 3.260 4.625 ( 2.989 -3.402 0.000) 4.528 4.627 ( -2.732 3.974 0.000) 4.823 4.705 ( -3.180 -4.357 0.000) 5.394 4.991 ( 2.848 5.429 0.000) 6.131 5.067 ( 3.086 -2.602 0.000) 4.037 5.095 ( -5.340 4.985 0.000) 7.306 5.145 ( -1.354 -1.000 0.000) 1.683 5.189 ( -0.696 1.114 0.000) 1.314 5.212 ( -1.331 0.293 0.000) 1.363 5.215 ( -2.841 -1.182 0.000) 3.077 5.221 ( -1.143 -0.770 0.000) 1.378 5.540 ( 0.281 2.872 0.000) 2.886 5.550 ( -0.504 3.022 0.000) 3.063 5.601 ( 0.451 -3.736 0.000) 3.763 5.614 ( -0.544 -3.752 0.000) 3.791 5.796 ( 3.087 4.934 0.000) 5.820 5.861 ( -2.212 5.623 0.000) 6.042 5.891 ( 4.728 -5.457 0.000) 7.220 5.969 ( -2.204 -5.857 0.000) 6.258 6.134 ( 0.128 2.948 0.000) 2.951 6.136 ( -0.064 3.258 0.000) 3.258 6.186 ( 0.303 -2.638 0.000) 2.656 6.193 ( -0.206 -2.782 0.000) 2.790 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 11.749) 11.749 0.378 ( 0.000 0.000 17.277) 17.277 0.558 ( 0.000 0.000 23.475) 23.475 0.829 ( 0.000 0.000 11.939) 11.939 0.915 ( 0.000 0.000 -2.177) 2.177 0.923 ( 0.000 0.000 2.798) 2.798 0.982 ( 0.000 0.000 3.172) 3.172 1.088 ( 0.000 0.000 3.086) 3.086 1.146 ( 0.000 0.000 -8.055) 8.055 1.171 ( 0.000 0.000 -7.325) 7.325 1.223 ( 0.000 0.000 1.735) 1.735 1.260 ( 0.000 0.000 1.864) 1.864 1.283 ( 0.000 0.000 -2.064) 2.064 1.304 ( 0.000 0.000 -0.970) 0.970 1.319 ( 0.000 0.000 -2.163) 2.163 1.334 ( 0.000 0.000 -3.720) 3.720 1.385 ( 0.000 0.000 0.123) 0.123 1.385 ( 0.000 0.000 -1.045) 1.045 1.443 ( 0.000 0.000 3.854) 3.854 1.468 ( 0.000 0.000 -3.350) 3.350 1.495 ( 0.000 0.000 -0.044) 0.044 1.528 ( 0.000 0.000 -2.794) 2.794 1.549 ( 0.000 0.000 1.834) 1.834 1.564 ( 0.000 0.000 -2.677) 2.677 1.564 ( 0.000 0.000 -2.063) 2.063 1.574 ( 0.000 0.000 -0.560) 0.560 1.660 ( 0.000 0.000 0.394) 0.394 1.710 ( 0.000 0.000 -0.013) 0.013 1.745 ( 0.000 0.000 0.028) 0.028 1.749 ( 0.000 0.000 1.814) 1.814 1.763 ( 0.000 0.000 -0.689) 0.689 1.783 ( 0.000 0.000 -5.677) 5.677 1.787 ( 0.000 0.000 0.880) 0.880 1.824 ( 0.000 0.000 -4.300) 4.300 1.848 ( 0.000 0.000 0.160) 0.160 1.866 ( 0.000 0.000 4.484) 4.484 1.910 ( 0.000 0.000 -0.530) 0.530 1.982 ( 0.000 0.000 -0.639) 0.639 2.008 ( 0.000 0.000 -0.200) 0.200 2.060 ( 0.000 0.000 -2.623) 2.623 2.075 ( 0.000 0.000 -0.136) 0.136 2.186 ( 0.000 0.000 0.976) 0.976 2.188 ( 0.000 0.000 -6.498) 6.498 2.209 ( 0.000 0.000 -0.713) 0.713 2.235 ( 0.000 0.000 -1.360) 1.360 2.257 ( 0.000 0.000 -1.289) 1.289 2.259 ( 0.000 0.000 1.814) 1.814 2.289 ( 0.000 0.000 0.303) 0.303 2.295 ( 0.000 0.000 -6.089) 6.089 2.314 ( 0.000 0.000 2.755) 2.755 2.368 ( 0.000 0.000 4.385) 4.385 2.392 ( 0.000 0.000 -4.058) 4.058 2.427 ( 0.000 0.000 -4.436) 4.436 2.518 ( 0.000 0.000 1.007) 1.007 2.520 ( 0.000 0.000 1.910) 1.910 2.615 ( 0.000 0.000 2.431) 2.431 2.650 ( 0.000 0.000 -2.759) 2.759 2.656 ( 0.000 0.000 6.221) 6.221 2.750 ( 0.000 0.000 -0.364) 0.364 2.760 ( 0.000 0.000 2.041) 2.041 3.518 ( 0.000 0.000 2.090) 2.090 3.551 ( 0.000 0.000 -0.607) 0.607 3.571 ( 0.000 0.000 0.280) 0.280 3.654 ( 0.000 0.000 1.258) 1.258 3.679 ( 0.000 0.000 -2.516) 2.516 3.710 ( 0.000 0.000 -2.457) 2.457 3.780 ( 0.000 0.000 -0.341) 0.341 3.828 ( 0.000 0.000 -0.434) 0.434 3.925 ( 0.000 0.000 7.300) 7.300 3.962 ( 0.000 0.000 -3.413) 3.413 3.970 ( 0.000 0.000 -2.001) 2.001 3.973 ( 0.000 0.000 -3.107) 3.107 4.002 ( 0.000 0.000 -1.999) 1.999 4.080 ( 0.000 0.000 2.586) 2.586 4.119 ( 0.000 0.000 2.075) 2.075 4.130 ( 0.000 0.000 1.534) 1.534 4.365 ( 0.000 0.000 1.820) 1.820 4.379 ( 0.000 0.000 1.708) 1.708 4.411 ( 0.000 0.000 1.414) 1.414 4.423 ( 0.000 0.000 -0.087) 0.087 4.454 ( 0.000 0.000 0.502) 0.502 4.486 ( 0.000 0.000 3.185) 3.185 4.491 ( 0.000 0.000 -0.566) 0.566 4.521 ( 0.000 0.000 -3.432) 3.432 4.559 ( 0.000 0.000 2.148) 2.148 4.647 ( 0.000 0.000 -0.130) 0.130 4.657 ( 0.000 0.000 3.242) 3.242 4.818 ( 0.000 0.000 -1.165) 1.165 4.826 ( 0.000 0.000 -4.088) 4.088 4.860 ( 0.000 0.000 -0.659) 0.659 5.020 ( 0.000 0.000 -2.857) 2.857 5.068 ( 0.000 0.000 -1.572) 1.572 5.165 ( 0.000 0.000 -0.460) 0.460 5.165 ( 0.000 0.000 0.999) 0.999 5.232 ( 0.000 0.000 -2.574) 2.574 5.276 ( 0.000 0.000 1.691) 1.691 5.619 ( 0.000 0.000 10.158) 10.158 5.661 ( 0.000 0.000 1.405) 1.405 5.710 ( 0.000 0.000 0.816) 0.816 5.715 ( 0.000 0.000 -4.027) 4.027 5.745 ( 0.000 0.000 2.414) 2.414 5.764 ( 0.000 0.000 -0.176) 0.176 5.970 ( 0.000 0.000 -6.832) 6.832 6.103 ( 0.000 0.000 -1.605) 1.605 6.114 ( 0.000 0.000 3.019) 3.019 6.148 ( 0.000 0.000 2.290) 2.290 6.196 ( 0.000 0.000 -3.491) 3.491 6.267 ( 0.000 0.000 -2.109) 2.109 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 10.658 0.000 7.454) 13.006 0.525 ( 10.634 0.000 11.705) 15.814 0.669 ( -9.277 0.000 7.566) 11.972 0.766 ( 13.103 0.000 12.773) 18.298 0.780 ( -10.260 0.000 5.993) 11.882 0.966 ( 3.282 0.000 -3.585) 4.861 1.047 ( -3.131 0.000 -3.854) 4.966 1.047 ( -5.158 0.000 -0.255) 5.164 1.066 ( 0.960 0.000 4.094) 4.205 1.167 ( -4.417 0.000 5.174) 6.803 1.178 ( 2.619 0.000 0.655) 2.700 1.271 ( 0.540 0.000 0.691) 0.877 1.274 ( -4.134 0.000 0.573) 4.173 1.298 ( 0.405 0.000 -0.181) 0.443 1.314 ( 0.070 0.000 -2.364) 2.365 1.357 ( 2.961 0.000 -2.805) 4.078 1.372 ( -2.056 0.000 0.171) 2.063 1.413 ( 0.353 0.000 -1.034) 1.092 1.450 ( 0.809 0.000 -2.350) 2.486 1.450 ( 2.426 0.000 -2.511) 3.492 1.475 ( -1.981 0.000 -1.372) 2.410 1.523 ( -0.224 0.000 -2.244) 2.255 1.541 ( -0.154 0.000 -0.699) 0.715 1.562 ( -1.411 0.000 -0.234) 1.431 1.591 ( 2.614 0.000 0.407) 2.646 1.638 ( 4.134 0.000 -0.278) 4.144 1.651 ( -0.997 0.000 -0.565) 1.146 1.711 ( -0.302 0.000 -1.389) 1.422 1.714 ( -1.896 0.000 -1.163) 2.225 1.728 ( -3.294 0.000 2.467) 4.115 1.730 ( -0.529 0.000 -0.804) 0.963 1.759 ( -1.037 0.000 -1.711) 2.000 1.808 ( 2.247 0.000 -0.335) 2.272 1.828 ( 1.371 0.000 -1.844) 2.298 1.844 ( -0.273 0.000 -0.437) 0.516 1.866 ( -1.273 0.000 0.951) 1.589 1.902 ( -0.726 0.000 -2.047) 2.172 1.939 ( -4.175 0.000 -1.665) 4.495 2.077 ( 1.291 0.000 -2.676) 2.971 2.085 ( 5.948 0.000 -0.827) 6.005 2.095 ( 0.985 0.000 -0.213) 1.008 2.159 ( -1.929 0.000 0.147) 1.935 2.172 ( -1.708 0.000 0.749) 1.865 2.198 ( -2.533 0.000 -1.606) 3.000 2.227 ( 1.035 0.000 -4.425) 4.544 2.238 ( 0.187 0.000 0.467) 0.503 2.243 ( -0.287 0.000 0.713) 0.768 2.265 ( -1.169 0.000 -4.938) 5.074 2.346 ( 2.095 0.000 0.326) 2.120 2.361 ( 1.068 0.000 -1.095) 1.530 2.409 ( 2.301 0.000 -2.220) 3.198 2.433 ( 1.302 0.000 -0.814) 1.535 2.437 ( 0.944 0.000 -3.043) 3.186 2.466 ( -1.734 0.000 0.347) 1.768 2.593 ( 2.812 0.000 -0.514) 2.859 2.606 ( 0.223 0.000 4.152) 4.158 2.637 ( -1.188 0.000 -1.735) 2.103 2.637 ( -1.612 0.000 6.164) 6.371 2.775 ( 2.147 0.000 -1.512) 2.626 2.803 ( 0.932 0.000 -4.022) 4.129 3.546 ( 2.308 0.000 1.849) 2.958 3.555 ( 0.340 0.000 -0.449) 0.563 3.565 ( -0.445 0.000 -0.081) 0.452 3.611 ( -2.961 0.000 1.428) 3.287 3.692 ( 0.846 0.000 -2.324) 2.473 3.707 ( -0.383 0.000 -2.310) 2.341 3.803 ( 1.330 0.000 -0.411) 1.392 3.824 ( -0.471 0.000 -0.483) 0.674 3.942 ( 1.677 0.000 8.144) 8.315 3.962 ( -0.072 0.000 -2.935) 2.935 3.963 ( -0.122 0.000 -2.757) 2.760 3.986 ( 0.639 0.000 -2.525) 2.604 3.998 ( -0.367 0.000 -2.234) 2.264 4.016 ( -4.812 0.000 8.052) 9.380 4.100 ( 0.289 0.000 2.718) 2.733 4.115 ( -0.781 0.000 1.789) 1.952 4.363 ( -0.028 0.000 1.814) 1.814 4.369 ( -0.547 0.000 1.691) 1.778 4.433 ( 1.307 0.000 0.340) 1.350 4.436 ( 0.813 0.000 0.131) 0.823 4.450 ( -0.367 0.000 0.340) 0.500 4.451 ( -0.788 0.000 0.987) 1.263 4.495 ( -0.059 0.000 0.925) 0.927 4.512 ( -1.000 0.000 -1.473) 1.780 4.583 ( 1.952 0.000 2.554) 3.214 4.632 ( -1.929 0.000 3.060) 3.617 4.684 ( 3.016 0.000 -1.141) 3.225 4.766 ( -3.526 0.000 -3.121) 4.709 4.840 ( 0.663 0.000 -0.759) 1.008 4.855 ( -0.507 0.000 -0.615) 0.797 5.048 ( 1.699 0.000 -2.946) 3.400 5.075 ( -0.195 0.000 -3.150) 3.156 5.166 ( 0.593 0.000 -0.642) 0.874 5.186 ( -0.099 0.000 0.057) 0.114 5.232 ( 1.015 0.000 -0.774) 1.277 5.264 ( -1.082 0.000 1.377) 1.751 5.628 ( 0.939 0.000 9.934) 9.978 5.672 ( -2.805 0.000 5.549) 6.218 5.685 ( 1.712 0.000 0.705) 1.852 5.711 ( -0.202 0.000 0.646) 0.677 5.741 ( -0.219 0.000 2.055) 2.067 5.749 ( -0.991 0.000 0.682) 1.203 5.967 ( -0.037 0.000 -5.891) 5.891 5.997 ( -3.619 0.000 -0.388) 3.640 6.139 ( 0.423 0.000 1.746) 1.797 6.145 ( -0.176 0.000 2.219) 2.226 6.200 ( 0.395 0.000 -3.479) 3.501 6.217 ( -1.404 0.000 -2.667) 3.014 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 13.054 7.724) 15.168 0.424 ( 0.000 7.717 12.665) 14.831 0.762 ( 0.000 16.102 14.115) 21.413 0.864 ( 0.000 4.476 11.775) 12.598 0.936 ( 0.000 0.027 -4.411) 4.411 0.948 ( 0.000 2.120 3.253) 3.883 0.965 ( 0.000 -1.304 2.505) 2.825 1.060 ( 0.000 -3.418 3.191) 4.676 1.062 ( 0.000 -6.224 -4.101) 7.453 1.122 ( 0.000 -4.583 1.145) 4.724 1.133 ( 0.000 -2.061 -2.273) 3.068 1.208 ( 0.000 -7.144 3.446) 7.932 1.244 ( 0.000 -2.495 2.910) 3.833 1.264 ( 0.000 -4.632 -0.489) 4.658 1.298 ( 0.000 -2.160 -1.247) 2.495 1.359 ( 0.000 1.805 -4.190) 4.562 1.397 ( 0.000 2.612 -3.287) 4.199 1.401 ( 0.000 -4.304 -0.750) 4.369 1.457 ( 0.000 -3.190 -1.324) 3.454 1.489 ( 0.000 6.512 -0.592) 6.539 1.526 ( 0.000 4.169 0.609) 4.214 1.532 ( 0.000 1.285 -0.061) 1.287 1.549 ( 0.000 -0.657 -1.294) 1.452 1.576 ( 0.000 1.660 -1.449) 2.204 1.581 ( 0.000 4.176 -3.311) 5.330 1.630 ( 0.000 2.351 -0.563) 2.418 1.653 ( 0.000 -0.059 0.270) 0.277 1.689 ( 0.000 -0.890 1.554) 1.790 1.728 ( 0.000 -2.001 -0.029) 2.001 1.757 ( 0.000 2.165 -2.200) 3.087 1.776 ( 0.000 -2.643 -2.482) 3.625 1.778 ( 0.000 1.962 -1.255) 2.329 1.817 ( 0.000 -0.301 -2.358) 2.377 1.821 ( 0.000 1.950 2.260) 2.985 1.865 ( 0.000 1.513 -1.195) 1.928 1.908 ( 0.000 3.098 0.800) 3.200 1.945 ( 0.000 3.562 0.561) 3.606 1.965 ( 0.000 -2.550 -1.814) 3.129 1.990 ( 0.000 1.193 0.329) 1.238 2.050 ( 0.000 -2.079 -2.785) 3.475 2.065 ( 0.000 -0.858 0.702) 1.109 2.149 ( 0.000 -5.620 -0.052) 5.620 2.157 ( 0.000 -4.093 -6.309) 7.521 2.168 ( 0.000 -5.050 0.604) 5.086 2.190 ( 0.000 -3.055 -4.136) 5.142 2.200 ( 0.000 -2.800 2.523) 3.769 2.224 ( 0.000 -2.732 -0.645) 2.807 2.269 ( 0.000 -0.157 -0.454) 0.480 2.321 ( 0.000 2.257 -2.938) 3.705 2.336 ( 0.000 2.094 2.602) 3.340 2.398 ( 0.000 0.964 0.879) 1.305 2.416 ( 0.000 1.637 -2.851) 3.288 2.471 ( 0.000 2.016 -2.697) 3.367 2.489 ( 0.000 -1.317 3.117) 3.384 2.502 ( 0.000 -1.212 0.533) 1.324 2.634 ( 0.000 -1.235 -1.672) 2.079 2.640 ( 0.000 1.437 1.243) 1.900 2.642 ( 0.000 -0.615 4.670) 4.710 2.738 ( 0.000 -1.315 -0.040) 1.315 2.764 ( 0.000 -0.050 1.923) 1.924 3.563 ( 0.000 1.288 -0.085) 1.290 3.572 ( 0.000 4.966 0.654) 5.009 3.581 ( 0.000 1.157 0.343) 1.207 3.665 ( 0.000 -1.513 -1.569) 2.180 3.690 ( 0.000 -1.995 -1.725) 2.637 3.730 ( 0.000 4.812 -3.551) 5.981 3.783 ( 0.000 0.118 -0.641) 0.652 3.812 ( 0.000 -1.679 -0.403) 1.727 3.888 ( 0.000 -1.670 1.592) 2.307 3.916 ( 0.000 -2.410 0.260) 2.424 3.940 ( 0.000 -2.333 -2.092) 3.134 3.966 ( 0.000 -2.862 -1.976) 3.478 4.050 ( 0.000 6.659 1.380) 6.801 4.123 ( 0.000 3.519 1.792) 3.949 4.158 ( 0.000 3.312 1.684) 3.715 4.245 ( 0.000 4.230 -4.256) 6.001 4.371 ( 0.000 -0.750 1.965) 2.103 4.399 ( 0.000 3.696 -1.059) 3.845 4.400 ( 0.000 -1.073 1.389) 1.755 4.433 ( 0.000 0.900 -0.450) 1.006 4.457 ( 0.000 0.390 0.996) 1.070 4.490 ( 0.000 0.384 2.369) 2.400 4.495 ( 0.000 0.210 0.356) 0.413 4.516 ( 0.000 -0.741 -3.814) 3.885 4.557 ( 0.000 0.285 2.498) 2.514 4.633 ( 0.000 -1.547 0.258) 1.568 4.633 ( 0.000 -1.171 2.696) 2.939 4.792 ( 0.000 -3.255 -2.881) 4.347 4.857 ( 0.000 3.639 -1.254) 3.849 4.940 ( 0.000 6.404 -6.104) 8.847 5.017 ( 0.000 -0.504 -3.120) 3.160 5.073 ( 0.000 0.202 -2.962) 2.968 5.173 ( 0.000 0.953 0.842) 1.272 5.180 ( 0.000 1.559 -0.974) 1.838 5.236 ( 0.000 0.386 -2.741) 2.769 5.264 ( 0.000 -1.105 1.442) 1.816 5.606 ( 0.000 -0.781 7.377) 7.418 5.666 ( 0.000 -2.763 0.187) 2.769 5.682 ( 0.000 1.520 3.787) 4.081 5.720 ( 0.000 -0.093 1.768) 1.770 5.778 ( 0.000 2.131 0.277) 2.149 5.780 ( 0.000 1.663 -0.446) 1.722 5.967 ( 0.000 -0.497 -7.050) 7.067 6.004 ( 0.000 -7.897 7.456) 10.860 6.120 ( 0.000 0.587 2.447) 2.516 6.140 ( 0.000 -0.563 2.320) 2.387 6.184 ( 0.000 -1.236 -3.075) 3.314 6.217 ( 0.000 -2.587 -1.636) 3.061 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 7.744 8.554 5.059) 12.599 0.547 ( 9.305 4.319 10.210) 14.474 0.714 ( -8.772 4.711 5.197) 11.231 0.788 ( -10.465 0.985 6.324) 12.267 0.902 ( 8.698 10.795 8.083) 16.048 0.957 ( 1.843 -1.543 -3.297) 4.080 0.998 ( -2.405 -4.045 -3.030) 5.597 1.052 ( 3.167 -1.352 4.032) 5.302 1.085 ( -0.607 -1.505 0.995) 1.903 1.095 ( -1.404 -1.153 2.164) 2.825 1.177 ( -1.597 -7.156 2.208) 7.657 1.190 ( -0.074 0.357 3.339) 3.359 1.217 ( 0.371 -3.937 2.200) 4.525 1.253 ( -1.143 -5.569 -0.980) 5.768 1.340 ( 0.502 1.903 -1.150) 2.279 1.358 ( 0.134 3.360 -1.201) 3.571 1.406 ( 1.103 -2.594 -1.390) 3.143 1.438 ( 2.190 1.856 -2.050) 3.528 1.466 ( -1.498 -1.388 -1.067) 2.304 1.486 ( 1.371 2.141 -0.714) 2.641 1.495 ( 0.302 3.156 -1.288) 3.422 1.504 ( -2.932 4.014 0.270) 4.979 1.531 ( 0.099 -0.869 -0.998) 1.327 1.562 ( -1.379 -0.228 -0.397) 1.453 1.600 ( 1.864 1.301 -1.341) 2.639 1.645 ( -0.972 1.920 0.098) 2.154 1.652 ( -0.232 -1.010 0.054) 1.038 1.667 ( -0.787 -3.130 -1.214) 3.449 1.735 ( 0.843 -0.208 -0.398) 0.955 1.739 ( 0.207 1.880 -3.222) 3.736 1.758 ( -1.416 3.405 -1.278) 3.902 1.784 ( -0.454 0.216 -0.379) 0.630 1.800 ( -0.537 0.684 0.307) 0.922 1.820 ( -0.645 -1.123 -0.819) 1.532 1.865 ( -0.436 0.775 -0.312) 0.942 1.869 ( -1.050 1.775 -0.235) 2.076 1.936 ( 0.145 3.408 -1.238) 3.628 1.962 ( -1.378 2.266 -1.320) 2.962 2.047 ( 1.957 -2.841 -1.878) 3.928 2.053 ( 1.345 -3.122 -1.794) 3.844 2.096 ( 2.276 -0.172 0.170) 2.289 2.151 ( -1.571 -0.799 0.290) 1.786 2.156 ( 0.049 -1.405 -1.413) 1.993 2.166 ( 0.898 -4.901 -3.042) 5.838 2.184 ( -0.189 -5.645 -1.295) 5.795 2.198 ( -0.683 -2.575 -0.647) 2.742 2.229 ( 1.099 -1.962 -1.558) 2.736 2.254 ( -0.955 -1.031 -0.136) 1.412 2.344 ( 1.543 0.092 1.062) 1.876 2.356 ( 0.774 0.584 0.137) 0.979 2.382 ( -0.778 -0.186 -1.766) 1.939 2.406 ( -2.640 -1.993 2.071) 3.903 2.467 ( 1.914 1.256 -2.711) 3.549 2.493 ( 0.426 2.122 -2.236) 3.112 2.568 ( 2.684 -1.833 -0.228) 3.258 2.615 ( -1.332 -1.774 -1.370) 2.607 2.635 ( 0.198 1.876 2.828) 3.399 2.646 ( -0.253 0.758 3.522) 3.611 2.759 ( 1.598 -1.618 -0.468) 2.322 2.780 ( 0.338 -1.776 -0.482) 1.871 3.567 ( 0.315 1.273 -0.051) 1.312 3.576 ( -0.403 1.190 0.160) 1.266 3.603 ( 2.523 4.893 -0.119) 5.506 3.673 ( -0.809 0.317 -2.195) 2.360 3.677 ( -1.639 1.962 -1.192) 2.821 3.689 ( -0.655 -1.140 -1.437) 1.948 3.800 ( 0.805 -0.545 -0.890) 1.318 3.812 ( -0.188 -1.259 -0.619) 1.416 3.891 ( 0.356 -1.696 1.399) 2.227 3.904 ( -0.715 -2.049 0.761) 2.299 3.948 ( 0.569 -2.507 -2.125) 3.335 3.961 ( -0.422 -2.711 -2.120) 3.468 4.075 ( 2.090 7.287 1.755) 7.782 4.120 ( -0.709 4.490 1.512) 4.791 4.151 ( -0.171 3.727 1.829) 4.155 4.188 ( -3.614 6.343 -0.720) 7.336 4.367 ( -0.141 -0.201 2.133) 2.147 4.376 ( -1.024 1.681 1.704) 2.603 4.422 ( 0.940 -0.709 0.977) 1.529 4.439 ( -0.799 -0.363 0.698) 1.121 4.450 ( 1.093 1.039 -0.645) 1.641 4.468 ( -0.585 1.003 0.340) 1.210 4.494 ( -0.007 -0.084 0.779) 0.784 4.508 ( -0.773 -0.494 -2.257) 2.436 4.578 ( 1.584 -0.260 2.548) 3.011 4.616 ( -1.450 -0.870 2.712) 3.196 4.670 ( 2.881 -1.654 -0.518) 3.362 4.747 ( -3.313 -2.257 -2.237) 4.590 4.875 ( 1.247 3.673 -1.247) 4.074 4.909 ( -1.706 5.127 -2.688) 6.036 5.046 ( 1.819 -0.463 -3.291) 3.789 5.077 ( -0.359 -0.077 -3.924) 3.941 5.176 ( 0.216 1.060 -0.612) 1.243 5.190 ( 0.147 0.381 0.330) 0.525 5.229 ( 0.255 -0.283 -1.038) 1.106 5.252 ( -1.023 -1.123 1.218) 1.947 5.619 ( 1.099 -0.506 7.882) 7.974 5.654 ( -1.514 -1.043 4.978) 5.306 5.689 ( 0.478 -0.569 2.067) 2.196 5.701 ( -0.725 -0.863 1.832) 2.151 5.764 ( 0.280 2.449 3.157) 4.006 5.783 ( -0.772 3.204 0.550) 3.342 5.958 ( -0.546 -1.430 -4.726) 4.967 5.965 ( -1.295 -2.766 -1.147) 3.262 6.131 ( 0.456 -0.327 2.334) 2.400 6.137 ( -0.182 -0.516 2.325) 2.389 6.188 ( 0.410 -1.179 -3.155) 3.393 6.202 ( -0.768 -1.422 -2.697) 3.144 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 12.277 2.528) 12.535 0.671 ( 0.000 14.501 4.545) 15.196 0.833 ( 0.000 -9.886 -3.894) 10.625 0.897 ( 0.000 -5.703 0.737) 5.751 0.953 ( 0.000 -0.469 1.061) 1.160 0.954 ( 0.000 0.163 7.999) 8.001 0.965 ( 0.000 0.544 3.594) 3.635 0.987 ( 0.000 -1.555 2.169) 2.669 1.043 ( 0.000 -0.964 0.250) 0.995 1.105 ( 0.000 -4.273 -0.899) 4.366 1.108 ( 0.000 3.447 1.828) 3.901 1.155 ( 0.000 11.688 10.434) 15.668 1.172 ( 0.000 -3.957 3.035) 4.987 1.239 ( 0.000 0.516 4.486) 4.515 1.245 ( 0.000 -1.703 1.917) 2.564 1.329 ( 0.000 -3.451 1.661) 3.830 1.398 ( 0.000 -1.302 -0.799) 1.527 1.407 ( 0.000 0.573 -3.675) 3.720 1.444 ( 0.000 1.896 -4.862) 5.219 1.492 ( 0.000 -5.114 0.671) 5.157 1.537 ( 0.000 1.358 -1.627) 2.119 1.564 ( 0.000 2.300 -0.577) 2.371 1.579 ( 0.000 -1.969 -1.536) 2.498 1.617 ( 0.000 0.313 -1.780) 1.807 1.643 ( 0.000 1.465 0.397) 1.518 1.645 ( 0.000 2.154 0.485) 2.208 1.660 ( 0.000 0.444 0.270) 0.519 1.676 ( 0.000 -0.941 -0.016) 0.941 1.729 ( 0.000 -1.841 -0.657) 1.955 1.739 ( 0.000 -1.330 -1.519) 2.019 1.790 ( 0.000 5.377 -1.448) 5.568 1.813 ( 0.000 0.102 -0.166) 0.195 1.845 ( 0.000 2.571 -0.932) 2.735 1.853 ( 0.000 4.752 -3.791) 6.079 1.875 ( 0.000 0.335 -2.659) 2.680 1.941 ( 0.000 -1.080 -3.402) 3.570 1.947 ( 0.000 0.048 0.472) 0.475 1.986 ( 0.000 -4.888 -1.111) 5.012 1.988 ( 0.000 1.408 -1.090) 1.781 2.027 ( 0.000 -4.971 -3.262) 5.946 2.046 ( 0.000 1.320 0.153) 1.328 2.058 ( 0.000 -2.735 -1.945) 3.356 2.072 ( 0.000 0.176 -0.347) 0.389 2.082 ( 0.000 0.739 0.993) 1.238 2.130 ( 0.000 -4.028 -3.363) 5.248 2.163 ( 0.000 -4.196 -1.058) 4.327 2.209 ( 0.000 2.188 0.901) 2.366 2.255 ( 0.000 -2.045 0.842) 2.211 2.342 ( 0.000 0.636 -0.207) 0.669 2.359 ( 0.000 -0.333 0.524) 0.621 2.408 ( 0.000 0.920 1.928) 2.136 2.422 ( 0.000 -0.262 3.706) 3.715 2.466 ( 0.000 0.641 -2.648) 2.725 2.482 ( 0.000 -0.973 -0.821) 1.273 2.537 ( 0.000 3.047 -0.908) 3.179 2.592 ( 0.000 -2.848 -1.731) 3.333 2.662 ( 0.000 2.409 1.794) 3.003 2.668 ( 0.000 1.193 0.992) 1.552 2.711 ( 0.000 -0.925 0.731) 1.179 2.740 ( 0.000 -2.599 1.701) 3.106 3.592 ( 0.000 1.857 0.405) 1.900 3.610 ( 0.000 1.943 0.229) 1.956 3.629 ( 0.000 -2.172 0.194) 2.181 3.649 ( 0.000 -2.267 -0.653) 2.359 3.670 ( 0.000 5.135 -0.624) 5.172 3.751 ( 0.000 -3.634 -0.913) 3.747 3.788 ( 0.000 1.466 -3.789) 4.063 3.797 ( 0.000 0.014 -1.601) 1.601 3.880 ( 0.000 0.919 -0.370) 0.991 3.895 ( 0.000 -0.122 -0.768) 0.778 3.904 ( 0.000 -1.420 -1.457) 2.034 3.916 ( 0.000 -2.380 -2.503) 3.454 4.163 ( 0.000 4.399 1.585) 4.676 4.180 ( 0.000 2.074 1.507) 2.564 4.217 ( 0.000 2.855 0.703) 2.940 4.258 ( 0.000 -1.390 -1.010) 1.718 4.358 ( 0.000 -0.256 2.597) 2.609 4.374 ( 0.000 -1.609 1.993) 2.561 4.453 ( 0.000 1.128 -1.764) 2.094 4.453 ( 0.000 1.507 -2.452) 2.878 4.467 ( 0.000 0.620 1.272) 1.415 4.485 ( 0.000 -1.280 0.226) 1.300 4.496 ( 0.000 0.294 1.075) 1.115 4.502 ( 0.000 -0.440 -0.902) 1.004 4.567 ( 0.000 0.749 2.331) 2.448 4.596 ( 0.000 -2.217 1.126) 2.487 4.652 ( 0.000 3.112 0.058) 3.113 4.722 ( 0.000 -4.133 -1.341) 4.345 4.931 ( 0.000 4.071 -2.227) 4.640 4.992 ( 0.000 -2.386 -3.090) 3.904 5.031 ( 0.000 3.199 -7.263) 7.936 5.066 ( 0.000 -1.006 -5.103) 5.202 5.196 ( 0.000 1.236 0.322) 1.278 5.206 ( 0.000 0.605 -1.287) 1.422 5.242 ( 0.000 0.196 -2.789) 2.796 5.246 ( 0.000 -0.595 -0.094) 0.602 5.602 ( 0.000 0.386 5.192) 5.207 5.622 ( 0.000 -1.869 2.721) 3.301 5.703 ( 0.000 0.791 5.023) 5.085 5.714 ( 0.000 -0.493 4.436) 4.463 5.807 ( 0.000 0.930 1.353) 1.641 5.809 ( 0.000 0.865 0.822) 1.193 5.921 ( 0.000 -0.677 4.391) 4.443 5.945 ( 0.000 -1.950 -4.082) 4.524 6.132 ( 0.000 0.843 0.874) 1.214 6.146 ( 0.000 1.352 0.313) 1.387 6.156 ( 0.000 -1.627 -1.796) 2.424 6.178 ( 0.000 -1.970 -1.500) 2.476 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 3.979 9.649 4.745) 11.466 0.707 ( 3.866 11.176 1.406) 11.909 0.811 ( -6.757 4.308 2.592) 8.422 0.837 ( -5.178 3.962 4.182) 7.746 0.854 ( 0.632 -7.544 -1.587) 7.735 0.900 ( -3.150 -5.459 1.568) 6.495 0.934 ( -0.530 -9.026 3.901) 9.847 0.969 ( -2.265 -6.306 0.126) 6.702 1.060 ( 3.497 2.461 0.893) 4.369 1.130 ( 2.198 -4.293 0.182) 4.826 1.155 ( -3.155 2.896 1.226) 4.455 1.186 ( -1.098 -0.247 2.259) 2.524 1.209 ( 2.675 5.783 5.940) 8.711 1.225 ( 2.082 4.842 5.721) 7.779 1.282 ( 4.077 -5.046 1.580) 6.677 1.349 ( -0.383 -4.847 2.969) 5.697 1.416 ( 2.569 3.213 -0.815) 4.194 1.461 ( 0.497 2.386 -3.594) 4.342 1.483 ( 2.823 0.843 -1.428) 3.274 1.501 ( 1.596 -3.125 -1.528) 3.827 1.532 ( 0.231 1.044 -1.658) 1.973 1.549 ( -1.292 2.595 -0.615) 2.963 1.562 ( -1.223 -0.171 -1.347) 1.827 1.590 ( -2.383 2.018 0.012) 3.123 1.612 ( -1.387 1.081 -0.276) 1.780 1.632 ( -1.309 1.043 -1.297) 2.117 1.650 ( -0.641 0.150 0.403) 0.772 1.658 ( -0.897 -0.491 -0.137) 1.032 1.742 ( 1.722 -0.196 -0.637) 1.846 1.764 ( 1.317 -1.123 -0.628) 1.841 1.777 ( -0.875 2.020 0.255) 2.217 1.795 ( -0.954 -0.639 0.363) 1.205 1.824 ( -1.430 1.845 -2.017) 3.085 1.833 ( -1.488 4.094 -2.934) 5.252 1.865 ( 0.521 -0.746 -3.021) 3.155 1.897 ( -1.808 -0.922 -1.963) 2.823 1.969 ( 0.589 0.168 -1.466) 1.589 1.983 ( -0.185 -2.234 -1.075) 2.486 2.014 ( 1.342 2.017 -0.853) 2.569 2.034 ( -1.139 -0.965 -0.383) 1.541 2.054 ( 1.161 -4.058 -0.102) 4.222 2.078 ( 0.172 -0.479 -0.587) 0.777 2.100 ( 2.580 -2.690 -0.359) 3.745 2.112 ( 2.128 -0.324 -1.431) 2.585 2.138 ( 0.312 -3.400 -1.794) 3.857 2.157 ( -0.112 -1.630 -0.952) 1.891 2.180 ( -1.777 -0.607 0.255) 1.895 2.220 ( -2.789 -2.770 0.538) 3.967 2.350 ( 1.217 0.993 0.424) 1.627 2.368 ( 0.692 -0.219 -0.542) 0.906 2.388 ( -1.132 0.710 0.904) 1.613 2.395 ( -1.579 -0.045 1.208) 1.989 2.497 ( 2.003 1.986 -2.178) 3.564 2.528 ( 0.152 1.473 -1.605) 2.184 2.536 ( 1.575 -1.076 -0.499) 1.971 2.576 ( -1.203 -2.484 -1.517) 3.150 2.673 ( 0.377 2.017 1.314) 2.436 2.674 ( 0.476 2.824 1.912) 3.444 2.721 ( 0.810 -2.351 0.530) 2.543 2.738 ( -0.411 -2.999 1.095) 3.220 3.596 ( 0.367 1.940 0.343) 2.004 3.606 ( -0.363 1.995 0.259) 2.044 3.636 ( 0.472 -2.259 0.024) 2.308 3.646 ( -0.306 -2.300 -0.375) 2.351 3.693 ( 1.934 4.472 -1.140) 5.004 3.748 ( -2.326 2.770 -2.337) 4.306 3.764 ( 0.795 -2.970 -1.213) 3.305 3.789 ( -0.971 -1.566 -1.872) 2.627 3.885 ( 0.316 0.829 -0.582) 1.061 3.891 ( -0.235 0.325 -0.744) 0.846 3.909 ( 0.316 -1.667 -1.920) 2.562 3.915 ( -0.155 -2.126 -2.350) 3.172 4.183 ( 0.866 3.438 1.390) 3.808 4.186 ( 0.850 2.874 0.838) 3.112 4.209 ( -0.196 2.093 0.873) 2.276 4.239 ( -1.599 -0.468 -0.450) 1.725 4.370 ( 1.329 0.931 2.494) 2.975 4.394 ( 1.409 -1.012 1.644) 2.390 4.424 ( -2.406 1.190 1.293) 2.980 4.435 ( -1.570 -0.176 0.705) 1.730 4.472 ( 0.687 1.233 -1.131) 1.809 4.484 ( -0.247 0.579 -0.584) 0.859 4.491 ( -0.024 -0.295 -0.313) 0.430 4.496 ( -0.273 -0.568 -2.139) 2.230 4.585 ( 1.646 1.311 2.012) 2.911 4.623 ( 1.075 -0.867 0.689) 1.544 4.633 ( -0.448 0.582 1.060) 1.290 4.691 ( -2.591 -3.608 -0.692) 4.496 4.954 ( 1.861 4.367 -2.647) 5.435 5.001 ( -1.296 3.547 -4.833) 6.134 5.023 ( 1.227 -1.629 -3.783) 4.298 5.062 ( -0.996 -1.854 -5.081) 5.500 5.196 ( -0.003 0.837 0.041) 0.838 5.199 ( 0.372 0.494 0.410) 0.742 5.223 ( -1.114 -0.210 -0.874) 1.431 5.231 ( -1.096 -1.010 0.471) 1.563 5.620 ( 1.495 0.689 5.555) 5.794 5.639 ( 1.095 -0.983 3.553) 3.846 5.673 ( -2.009 -0.317 5.390) 5.761 5.683 ( -1.751 -1.060 4.017) 4.508 5.821 ( 1.701 3.356 2.180) 4.349 5.844 ( 0.791 2.646 -1.299) 3.052 5.904 ( -0.520 -2.405 1.768) 3.030 5.925 ( -1.482 -2.697 -3.439) 4.615 6.136 ( 0.297 0.903 0.627) 1.139 6.143 ( -0.233 1.174 0.381) 1.256 6.161 ( 0.405 -1.629 -1.907) 2.540 6.172 ( -0.435 -1.776 -1.764) 2.540 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 0.000 9.264) 9.264 0.710 ( 0.000 0.000 13.575) 13.575 0.806 ( 0.000 0.000 -6.802) 6.802 0.881 ( 0.000 0.000 6.278) 6.278 0.966 ( 0.000 0.000 0.032) 0.032 0.994 ( 0.000 0.000 -2.016) 2.016 1.094 ( 0.000 0.000 0.408) 0.408 1.095 ( 0.000 0.000 6.941) 6.941 1.098 ( 0.000 0.000 5.038) 5.038 1.127 ( 0.000 0.000 1.027) 1.027 1.231 ( 0.000 0.000 -1.883) 1.883 1.239 ( 0.000 0.000 -3.220) 3.220 1.278 ( 0.000 0.000 -2.001) 2.001 1.303 ( 0.000 0.000 3.273) 3.273 1.328 ( 0.000 0.000 2.069) 2.069 1.332 ( 0.000 0.000 7.593) 7.593 1.333 ( 0.000 0.000 -2.467) 2.467 1.342 ( 0.000 0.000 -0.972) 0.972 1.482 ( 0.000 0.000 3.825) 3.825 1.492 ( 0.000 0.000 -0.967) 0.967 1.506 ( 0.000 0.000 1.109) 1.109 1.507 ( 0.000 0.000 -1.743) 1.743 1.507 ( 0.000 0.000 2.007) 2.007 1.539 ( 0.000 0.000 -0.719) 0.719 1.576 ( 0.000 0.000 1.286) 1.286 1.585 ( 0.000 0.000 1.859) 1.859 1.645 ( 0.000 0.000 -6.264) 6.264 1.668 ( 0.000 0.000 0.027) 0.027 1.704 ( 0.000 0.000 -1.855) 1.855 1.706 ( 0.000 0.000 -6.512) 6.512 1.746 ( 0.000 0.000 -0.927) 0.927 1.768 ( 0.000 0.000 1.031) 1.031 1.784 ( 0.000 0.000 0.435) 0.435 1.795 ( 0.000 0.000 -2.046) 2.046 1.808 ( 0.000 0.000 1.436) 1.436 1.876 ( 0.000 0.000 -2.162) 2.162 1.972 ( 0.000 0.000 -0.208) 0.208 1.972 ( 0.000 0.000 -4.517) 4.517 1.975 ( 0.000 0.000 5.175) 5.175 1.995 ( 0.000 0.000 -0.997) 0.997 2.049 ( 0.000 0.000 -6.086) 6.086 2.087 ( 0.000 0.000 0.599) 0.599 2.103 ( 0.000 0.000 -9.955) 9.955 2.184 ( 0.000 0.000 -1.208) 1.208 2.207 ( 0.000 0.000 -1.215) 1.215 2.213 ( 0.000 0.000 0.968) 0.968 2.215 ( 0.000 0.000 -3.662) 3.662 2.266 ( 0.000 0.000 -1.486) 1.486 2.276 ( 0.000 0.000 -1.601) 1.601 2.354 ( 0.000 0.000 -0.916) 0.916 2.360 ( 0.000 0.000 0.861) 0.861 2.363 ( 0.000 0.000 1.392) 1.392 2.442 ( 0.000 0.000 1.865) 1.865 2.504 ( 0.000 0.000 -5.887) 5.887 2.554 ( 0.000 0.000 0.904) 0.904 2.559 ( 0.000 0.000 -1.658) 1.658 2.694 ( 0.000 0.000 4.790) 4.790 2.766 ( 0.000 0.000 3.966) 3.966 2.767 ( 0.000 0.000 2.057) 2.057 2.826 ( 0.000 0.000 2.933) 2.933 3.545 ( 0.000 0.000 0.223) 0.223 3.576 ( 0.000 0.000 3.273) 3.273 3.580 ( 0.000 0.000 0.574) 0.574 3.631 ( 0.000 0.000 -1.940) 1.940 3.662 ( 0.000 0.000 -2.058) 2.058 3.690 ( 0.000 0.000 2.075) 2.075 3.763 ( 0.000 0.000 -1.376) 1.376 3.814 ( 0.000 0.000 -0.995) 0.995 3.895 ( 0.000 0.000 -2.456) 2.456 3.909 ( 0.000 0.000 -2.475) 2.475 3.922 ( 0.000 0.000 -2.181) 2.181 3.946 ( 0.000 0.000 -3.050) 3.050 4.082 ( 0.000 0.000 6.126) 6.126 4.117 ( 0.000 0.000 0.875) 0.875 4.136 ( 0.000 0.000 -0.046) 0.046 4.157 ( 0.000 0.000 0.689) 0.689 4.397 ( 0.000 0.000 0.985) 0.985 4.408 ( 0.000 0.000 0.767) 0.767 4.415 ( 0.000 0.000 -0.612) 0.612 4.453 ( 0.000 0.000 -0.796) 0.796 4.457 ( 0.000 0.000 2.407) 2.407 4.458 ( 0.000 0.000 -1.918) 1.918 4.484 ( 0.000 0.000 0.161) 0.161 4.555 ( 0.000 0.000 2.120) 2.120 4.634 ( 0.000 0.000 5.024) 5.024 4.659 ( 0.000 0.000 1.327) 1.327 4.745 ( 0.000 0.000 5.127) 5.127 4.752 ( 0.000 0.000 -1.996) 1.996 4.784 ( 0.000 0.000 -1.957) 1.957 4.836 ( 0.000 0.000 -1.642) 1.642 4.972 ( 0.000 0.000 -1.182) 1.182 5.021 ( 0.000 0.000 -2.894) 2.894 5.136 ( 0.000 0.000 -2.319) 2.319 5.166 ( 0.000 0.000 -1.653) 1.653 5.203 ( 0.000 0.000 0.540) 0.540 5.308 ( 0.000 0.000 0.761) 0.761 5.656 ( 0.000 0.000 -0.557) 0.557 5.697 ( 0.000 0.000 1.786) 1.786 5.728 ( 0.000 0.000 0.684) 0.684 5.765 ( 0.000 0.000 0.447) 0.447 5.790 ( 0.000 0.000 1.539) 1.539 5.811 ( 0.000 0.000 -6.669) 6.669 5.831 ( 0.000 0.000 7.996) 7.996 6.018 ( 0.000 0.000 -6.468) 6.468 6.101 ( 0.000 0.000 -4.567) 4.567 6.166 ( 0.000 0.000 1.472) 1.472 6.201 ( 0.000 0.000 2.478) 2.478 6.243 ( 0.000 0.000 0.027) 0.027 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 7.602 0.000 7.145) 10.433 0.769 ( 4.497 0.000 7.905) 9.094 0.800 ( -10.915 0.000 4.831) 11.936 0.857 ( 2.611 0.000 -4.460) 5.168 0.892 ( -2.739 0.000 2.800) 3.917 0.969 ( 5.475 0.000 4.526) 7.103 1.012 ( -7.077 0.000 3.009) 7.691 1.060 ( -2.085 0.000 2.536) 3.283 1.174 ( 4.429 0.000 -0.879) 4.516 1.187 ( 2.323 0.000 3.639) 4.317 1.206 ( -0.752 0.000 -1.175) 1.396 1.242 ( 0.107 0.000 -1.804) 1.807 1.259 ( -2.374 0.000 -1.518) 2.818 1.288 ( -2.548 0.000 0.699) 2.642 1.326 ( 2.031 0.000 -0.253) 2.046 1.374 ( 1.516 0.000 0.085) 1.519 1.377 ( 1.936 0.000 5.883) 6.193 1.384 ( 0.060 0.000 -2.850) 2.850 1.425 ( -0.075 0.000 0.784) 0.788 1.486 ( -2.270 0.000 -0.213) 2.280 1.491 ( -0.231 0.000 2.143) 2.156 1.499 ( 1.432 0.000 7.317) 7.456 1.540 ( 0.041 0.000 -0.116) 0.123 1.570 ( 0.353 0.000 1.322) 1.368 1.591 ( 2.564 0.000 -0.967) 2.740 1.624 ( 1.436 0.000 0.140) 1.442 1.630 ( -0.493 0.000 -1.571) 1.647 1.664 ( 0.706 0.000 0.117) 0.716 1.680 ( 0.153 0.000 -2.107) 2.112 1.694 ( -3.305 0.000 -4.401) 5.503 1.694 ( -0.953 0.000 -5.016) 5.105 1.764 ( -2.103 0.000 1.214) 2.428 1.775 ( -0.096 0.000 -2.970) 2.971 1.807 ( -0.989 0.000 -1.853) 2.101 1.819 ( 3.725 0.000 1.414) 3.985 1.879 ( 0.075 0.000 0.375) 0.383 1.908 ( -3.572 0.000 2.075) 4.131 1.918 ( -3.843 0.000 0.353) 3.859 2.025 ( 2.547 0.000 -1.526) 2.969 2.049 ( 3.016 0.000 -6.414) 7.088 2.078 ( 1.277 0.000 -6.658) 6.779 2.083 ( -1.520 0.000 -0.657) 1.656 2.104 ( 2.164 0.000 -5.824) 6.213 2.161 ( -0.266 0.000 -0.116) 0.290 2.183 ( -1.200 0.000 -0.008) 1.200 2.189 ( -2.625 0.000 -1.876) 3.227 2.236 ( 0.939 0.000 -0.026) 0.940 2.257 ( -0.857 0.000 -0.050) 0.859 2.319 ( 2.157 0.000 -1.180) 2.459 2.353 ( -0.665 0.000 0.253) 0.711 2.373 ( 1.793 0.000 -0.272) 1.813 2.390 ( 2.723 0.000 -2.347) 3.595 2.428 ( -1.991 0.000 -0.398) 2.031 2.465 ( -3.017 0.000 -3.558) 4.665 2.555 ( 0.795 0.000 -2.590) 2.709 2.570 ( -0.066 0.000 -1.272) 1.274 2.716 ( 1.891 0.000 5.474) 5.791 2.756 ( -1.122 0.000 4.749) 4.879 2.785 ( 1.329 0.000 1.919) 2.335 2.815 ( -0.981 0.000 2.324) 2.523 3.551 ( 0.464 0.000 0.172) 0.495 3.566 ( -0.839 0.000 0.229) 0.869 3.597 ( 1.742 0.000 2.790) 3.289 3.647 ( 0.929 0.000 -1.760) 1.990 3.649 ( -2.568 0.000 2.027) 3.271 3.661 ( -0.219 0.000 -1.934) 1.947 3.788 ( 1.243 0.000 -1.142) 1.687 3.808 ( -0.557 0.000 -1.126) 1.257 3.899 ( 0.292 0.000 -2.372) 2.390 3.905 ( -0.210 0.000 -2.296) 2.306 3.931 ( 0.507 0.000 -2.425) 2.478 3.941 ( -0.352 0.000 -2.830) 2.851 4.096 ( 1.169 0.000 5.288) 5.415 4.116 ( -0.195 0.000 1.499) 1.511 4.131 ( -0.240 0.000 0.234) 0.335 4.141 ( -1.160 0.000 1.670) 2.033 4.393 ( -0.070 0.000 0.844) 0.847 4.398 ( -0.398 0.000 0.799) 0.892 4.429 ( -0.205 0.000 0.302) 0.365 4.432 ( 0.844 0.000 -0.551) 1.008 4.447 ( -0.485 0.000 -0.750) 0.893 4.449 ( -1.556 0.000 0.036) 1.557 4.514 ( 2.096 0.000 1.110) 2.372 4.551 ( -0.852 0.000 1.718) 1.918 4.661 ( 2.142 0.000 5.047) 5.483 4.676 ( 1.411 0.000 0.626) 1.544 4.716 ( -2.220 0.000 5.081) 5.544 4.718 ( -2.023 0.000 -0.916) 2.220 4.809 ( 1.202 0.000 -2.036) 2.364 4.829 ( -0.607 0.000 -1.767) 1.868 4.991 ( 1.192 0.000 -2.164) 2.471 5.014 ( -0.653 0.000 -2.946) 3.018 5.143 ( 1.295 0.000 -1.211) 1.773 5.181 ( -1.407 0.000 -0.579) 1.521 5.222 ( 3.190 0.000 -0.506) 3.230 5.286 ( -1.987 0.000 0.116) 1.991 5.679 ( 1.938 0.000 -0.943) 2.155 5.710 ( 0.979 0.000 1.467) 1.764 5.729 ( -0.313 0.000 1.022) 1.069 5.740 ( -3.252 0.000 -1.408) 3.543 5.763 ( 0.226 0.000 0.633) 0.672 5.779 ( -0.851 0.000 1.243) 1.506 5.911 ( 4.221 0.000 2.082) 4.706 5.996 ( -2.384 0.000 -3.468) 4.209 6.106 ( 0.623 0.000 -3.642) 3.695 6.144 ( -2.397 0.000 0.544) 2.458 6.198 ( -0.223 0.000 2.067) 2.079 6.203 ( -1.181 0.000 1.164) 1.658 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 8.540 7.062) 11.082 0.722 ( 0.000 1.326 13.269) 13.335 0.816 ( 0.000 0.401 -5.161) 5.177 0.940 ( 0.000 2.315 -1.274) 2.643 0.949 ( 0.000 0.850 3.270) 3.378 0.991 ( 0.000 -0.257 -1.822) 1.840 1.043 ( 0.000 -2.633 4.115) 4.885 1.104 ( 0.000 -0.044 3.075) 3.075 1.117 ( 0.000 0.407 2.183) 2.220 1.151 ( 0.000 2.870 3.881) 4.827 1.225 ( 0.000 -0.044 -3.108) 3.108 1.226 ( 0.000 -2.471 7.581) 7.973 1.270 ( 0.000 1.739 0.697) 1.874 1.273 ( 0.000 -0.397 -1.220) 1.283 1.305 ( 0.000 -4.422 -0.773) 4.489 1.314 ( 0.000 -0.763 2.398) 2.517 1.382 ( 0.000 1.527 6.938) 7.104 1.385 ( 0.000 0.501 -1.816) 1.884 1.440 ( 0.000 -2.035 0.455) 2.085 1.462 ( 0.000 0.781 -1.183) 1.418 1.496 ( 0.000 -0.307 0.617) 0.689 1.514 ( 0.000 0.345 -1.774) 1.808 1.547 ( 0.000 2.067 -1.374) 2.481 1.557 ( 0.000 3.511 1.697) 3.899 1.574 ( 0.000 2.858 1.678) 3.314 1.605 ( 0.000 -1.219 -0.587) 1.353 1.659 ( 0.000 -0.077 0.089) 0.118 1.684 ( 0.000 -0.923 -4.001) 4.106 1.704 ( 0.000 -0.466 -0.953) 1.061 1.715 ( 0.000 2.053 -5.744) 6.099 1.735 ( 0.000 0.605 -0.428) 0.741 1.751 ( 0.000 0.742 -1.232) 1.438 1.770 ( 0.000 -1.422 2.034) 2.482 1.801 ( 0.000 0.736 -5.052) 5.105 1.860 ( 0.000 0.638 1.225) 1.381 1.899 ( 0.000 3.796 -1.211) 3.985 1.911 ( 0.000 -3.303 -3.062) 4.504 1.958 ( 0.000 0.558 0.484) 0.738 1.992 ( 0.000 -2.640 -3.006) 4.001 2.029 ( 0.000 2.816 3.332) 4.362 2.032 ( 0.000 -1.856 -3.944) 4.359 2.064 ( 0.000 -1.846 -6.446) 6.705 2.091 ( 0.000 -0.845 0.667) 1.077 2.126 ( 0.000 -5.143 -1.276) 5.299 2.167 ( 0.000 -3.419 -4.936) 6.004 2.187 ( 0.000 -1.975 0.715) 2.100 2.241 ( 0.000 1.791 -1.552) 2.369 2.262 ( 0.000 -2.163 1.789) 2.807 2.285 ( 0.000 2.367 -0.417) 2.404 2.386 ( 0.000 2.131 0.639) 2.225 2.387 ( 0.000 2.672 0.722) 2.768 2.396 ( 0.000 -3.527 -0.267) 3.537 2.410 ( 0.000 3.680 -2.132) 4.253 2.500 ( 0.000 -0.985 -1.580) 1.862 2.546 ( 0.000 -0.760 -4.019) 4.090 2.553 ( 0.000 0.024 1.730) 1.730 2.699 ( 0.000 0.377 3.334) 3.355 2.728 ( 0.000 -2.990 3.652) 4.720 2.758 ( 0.000 -1.404 1.703) 2.207 2.821 ( 0.000 -1.058 2.449) 2.668 3.555 ( 0.000 1.201 -0.299) 1.237 3.589 ( 0.000 0.973 0.443) 1.069 3.608 ( 0.000 2.978 2.363) 3.801 3.624 ( 0.000 -0.511 -1.973) 2.039 3.653 ( 0.000 -0.884 -1.731) 1.944 3.704 ( 0.000 1.015 0.351) 1.074 3.763 ( 0.000 -0.437 -1.364) 1.432 3.798 ( 0.000 -1.981 -1.089) 2.260 3.876 ( 0.000 -1.401 -1.577) 2.109 3.890 ( 0.000 -1.357 -1.840) 2.286 3.895 ( 0.000 -2.205 -1.894) 2.907 3.917 ( 0.000 -2.266 -2.536) 3.401 4.125 ( 0.000 3.912 3.912) 5.532 4.144 ( 0.000 2.364 0.312) 2.385 4.165 ( 0.000 2.595 -0.454) 2.635 4.194 ( 0.000 2.772 -1.008) 2.950 4.395 ( 0.000 -0.187 -0.226) 0.294 4.406 ( 0.000 0.518 0.932) 1.066 4.413 ( 0.000 -0.213 -1.079) 1.100 4.437 ( 0.000 -0.817 0.272) 0.861 4.450 ( 0.000 -0.805 -1.496) 1.699 4.468 ( 0.000 0.276 1.225) 1.256 4.510 ( 0.000 1.978 0.855) 2.155 4.552 ( 0.000 -0.304 2.198) 2.219 4.635 ( 0.000 0.290 4.837) 4.846 4.656 ( 0.000 -0.435 1.737) 1.791 4.702 ( 0.000 -2.457 3.269) 4.089 4.745 ( 0.000 -0.922 -0.922) 1.304 4.834 ( 0.000 3.447 -0.365) 3.466 4.871 ( 0.000 3.256 -2.109) 3.879 4.965 ( 0.000 -0.881 -1.334) 1.599 5.009 ( 0.000 -1.187 -2.977) 3.205 5.140 ( 0.000 0.433 -2.733) 2.768 5.164 ( 0.000 -0.212 -1.982) 1.993 5.211 ( 0.000 0.962 0.536) 1.101 5.297 ( 0.000 -1.172 0.919) 1.489 5.656 ( 0.000 0.010 0.044) 0.045 5.687 ( 0.000 -0.920 1.927) 2.135 5.747 ( 0.000 1.945 0.781) 2.096 5.764 ( 0.000 -0.035 0.217) 0.220 5.788 ( 0.000 -0.431 -2.566) 2.602 5.829 ( 0.000 2.151 -2.466) 3.272 5.834 ( 0.000 0.102 6.126) 6.127 6.001 ( 0.000 -1.925 -5.221) 5.565 6.106 ( 0.000 0.616 -3.358) 3.414 6.165 ( 0.000 -0.154 1.438) 1.446 6.190 ( 0.000 -1.183 2.342) 2.623 6.213 ( 0.000 -2.518 1.248) 2.810 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 4.579 5.249 5.544) 8.902 0.752 ( -2.477 -0.724 6.366) 6.869 0.826 ( -0.428 2.363 3.197) 3.998 0.855 ( 2.129 -0.248 -1.661) 2.712 0.925 ( -2.345 2.412 2.362) 4.110 0.985 ( -5.323 -1.096 7.260) 9.068 1.028 ( 2.254 3.580 2.468) 4.897 1.078 ( -1.606 1.408 0.767) 2.270 1.149 ( 1.764 -4.279 2.543) 5.281 1.181 ( 1.540 -1.186 0.801) 2.103 1.217 ( -0.840 -0.938 4.411) 4.588 1.237 ( 1.648 -0.309 -2.004) 2.613 1.254 ( -1.277 -0.141 1.386) 1.890 1.283 ( 0.775 1.170 0.756) 1.594 1.296 ( 1.073 -1.896 -0.608) 2.262 1.339 ( 0.357 2.551 0.047) 2.577 1.382 ( -0.691 0.916 -1.056) 1.559 1.412 ( -2.513 -1.622 -0.968) 3.144 1.449 ( 1.981 -0.211 -0.073) 1.993 1.469 ( 2.665 2.075 1.411) 3.661 1.492 ( -0.285 -0.793 0.566) 1.016 1.517 ( 1.584 0.543 1.397) 2.180 1.535 ( -1.107 0.220 1.953) 2.256 1.562 ( -1.356 1.610 0.714) 2.223 1.599 ( 1.817 -0.081 0.836) 2.001 1.618 ( 0.149 -1.852 -2.258) 2.924 1.652 ( -0.557 1.149 0.179) 1.290 1.660 ( -2.057 -0.074 0.788) 2.204 1.671 ( 0.373 1.203 -2.912) 3.173 1.716 ( 1.289 2.045 -0.777) 2.539 1.732 ( -2.308 2.036 -4.214) 5.218 1.752 ( 0.266 0.084 -2.448) 2.464 1.764 ( 0.268 -0.614 -2.526) 2.614 1.789 ( -0.568 -0.506 -0.757) 1.074 1.847 ( -1.027 -1.982 -0.316) 2.255 1.857 ( -1.875 0.615 -1.050) 2.235 1.937 ( 0.704 3.657 1.546) 4.032 1.968 ( -2.050 2.457 1.163) 3.404 1.990 ( 1.655 -2.713 -2.517) 4.054 2.014 ( 0.650 -1.749 -3.118) 3.634 2.056 ( 0.673 -2.298 -6.464) 6.893 2.076 ( 0.388 -0.731 -3.510) 3.606 2.113 ( 2.125 -0.316 0.436) 2.192 2.148 ( 0.993 -2.290 -1.659) 2.998 2.165 ( -0.909 -2.553 -0.673) 2.792 2.185 ( -0.705 -1.381 -0.614) 1.667 2.214 ( -0.399 -0.768 0.393) 0.951 2.233 ( -0.944 0.302 -0.495) 1.108 2.337 ( 2.514 -1.370 -1.006) 3.035 2.366 ( 0.274 2.555 -0.137) 2.573 2.381 ( -0.541 1.396 0.968) 1.783 2.423 ( 0.429 1.369 -0.542) 1.534 2.438 ( -0.848 0.608 -1.440) 1.778 2.447 ( -0.975 -0.429 -2.490) 2.709 2.544 ( 0.224 -1.196 -2.837) 3.087 2.557 ( -0.467 -0.795 -0.254) 0.957 2.708 ( 0.828 -0.474 3.681) 3.802 2.726 ( -0.451 -2.309 3.712) 4.395 2.776 ( 1.422 -1.354 1.588) 2.525 2.808 ( -1.091 -1.181 1.937) 2.517 3.562 ( 0.539 1.278 -0.224) 1.405 3.577 ( -0.726 1.159 0.014) 1.367 3.619 ( 1.016 1.975 1.224) 2.535 3.635 ( 0.290 -0.511 -1.607) 1.711 3.656 ( 0.198 -0.304 -1.069) 1.128 3.674 ( -1.673 1.588 0.655) 2.398 3.780 ( 0.886 -1.202 -1.222) 1.929 3.794 ( -0.365 -1.767 -1.175) 2.154 3.878 ( 0.166 -1.504 -1.555) 2.170 3.884 ( -0.327 -1.462 -1.676) 2.248 3.903 ( 0.436 -2.233 -2.056) 3.066 3.913 ( -0.331 -2.268 -2.366) 3.294 4.139 ( 0.880 3.525 2.614) 4.475 4.145 ( 0.093 2.522 0.499) 2.573 4.161 ( -0.037 2.687 -0.076) 2.688 4.180 ( -1.133 3.053 0.135) 3.260 4.395 ( 0.160 0.238 -0.221) 0.362 4.401 ( -0.351 0.595 0.428) 0.813 4.423 ( 0.694 -0.410 -1.200) 1.445 4.435 ( 0.144 0.067 0.833) 0.848 4.442 ( -0.278 -0.425 -1.261) 1.359 4.464 ( -1.741 1.465 1.459) 2.703 4.509 ( 1.622 -0.526 1.440) 2.232 4.546 ( -1.011 -0.597 1.952) 2.278 4.654 ( 1.542 -0.421 4.727) 4.990 4.674 ( 1.455 -0.552 1.094) 1.902 4.688 ( -1.042 -1.252 3.396) 3.766 4.722 ( -1.972 -0.503 0.719) 2.158 4.844 ( 0.817 3.150 -1.460) 3.567 4.863 ( -0.648 3.177 -2.016) 3.818 4.982 ( 1.170 -0.982 -2.342) 2.796 5.005 ( -0.583 -1.035 -3.060) 3.282 5.150 ( 1.396 0.729 -1.437) 2.132 5.189 ( -1.223 0.790 -0.727) 1.627 5.214 ( 2.660 -0.729 -0.466) 2.797 5.274 ( -1.970 -1.195 0.213) 2.314 5.678 ( 1.849 -0.042 -0.302) 1.874 5.702 ( 1.113 -0.764 1.664) 2.143 5.731 ( -1.313 -0.039 0.624) 1.454 5.736 ( -2.727 -0.231 -0.442) 2.772 5.779 ( 1.049 1.867 -0.180) 2.149 5.807 ( -1.116 2.577 0.318) 2.826 5.901 ( 3.630 -1.060 1.540) 4.084 5.977 ( -2.350 -2.036 -2.558) 4.027 6.111 ( 0.615 0.635 -2.556) 2.704 6.144 ( -2.017 0.071 0.574) 2.099 6.187 ( -0.202 -1.194 1.876) 2.233 6.190 ( -0.595 -1.170 1.571) 2.047 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 9.284 2.656) 9.657 0.758 ( 0.000 2.510 8.305) 8.676 0.803 ( 0.000 -1.692 0.610) 1.798 0.881 ( 0.000 -4.793 -2.049) 5.213 0.997 ( 0.000 1.524 -0.947) 1.794 1.012 ( 0.000 0.769 0.253) 0.809 1.021 ( 0.000 0.699 4.448) 4.502 1.091 ( 0.000 -2.794 4.765) 5.524 1.144 ( 0.000 -2.414 7.095) 7.494 1.161 ( 0.000 2.077 3.996) 4.504 1.161 ( 0.000 -1.645 7.159) 7.346 1.226 ( 0.000 -1.807 2.165) 2.820 1.238 ( 0.000 1.135 -2.071) 2.362 1.253 ( 0.000 -1.312 -5.039) 5.207 1.331 ( 0.000 2.175 3.706) 4.297 1.346 ( 0.000 2.430 0.970) 2.617 1.370 ( 0.000 0.454 1.634) 1.696 1.372 ( 0.000 -1.178 1.601) 1.987 1.447 ( 0.000 1.346 0.846) 1.590 1.483 ( 0.000 -2.014 -3.131) 3.723 1.508 ( 0.000 1.721 2.388) 2.944 1.513 ( 0.000 0.932 -4.521) 4.616 1.570 ( 0.000 0.068 0.908) 0.911 1.603 ( 0.000 -1.211 0.039) 1.212 1.620 ( 0.000 3.340 -2.732) 4.316 1.629 ( 0.000 2.718 -1.567) 3.138 1.651 ( 0.000 -0.838 -1.607) 1.813 1.657 ( 0.000 -0.158 -0.167) 0.229 1.704 ( 0.000 0.190 -1.892) 1.901 1.705 ( 0.000 -1.509 -1.322) 2.006 1.768 ( 0.000 2.175 -0.875) 2.344 1.776 ( 0.000 2.069 -1.993) 2.873 1.786 ( 0.000 3.288 -2.343) 4.038 1.824 ( 0.000 0.842 -2.244) 2.397 1.842 ( 0.000 -2.615 0.906) 2.768 1.856 ( 0.000 -4.523 -4.071) 6.086 1.936 ( 0.000 0.367 -2.175) 2.205 1.944 ( 0.000 -0.309 -2.351) 2.371 1.975 ( 0.000 -2.283 -0.271) 2.299 1.986 ( 0.000 1.953 -0.109) 1.956 2.029 ( 0.000 -2.214 -2.987) 3.718 2.029 ( 0.000 -4.595 0.040) 4.596 2.074 ( 0.000 1.600 0.323) 1.632 2.089 ( 0.000 -0.087 1.203) 1.206 2.123 ( 0.000 -1.202 -3.281) 3.494 2.133 ( 0.000 -3.141 3.401) 4.630 2.245 ( 0.000 1.173 1.511) 1.913 2.257 ( 0.000 0.224 -0.912) 0.939 2.327 ( 0.000 1.451 -0.405) 1.506 2.348 ( 0.000 -1.650 -1.527) 2.248 2.421 ( 0.000 1.428 -0.521) 1.519 2.425 ( 0.000 1.139 -0.830) 1.409 2.460 ( 0.000 1.536 -1.227) 1.966 2.481 ( 0.000 -0.947 0.384) 1.022 2.535 ( 0.000 -0.132 -2.430) 2.434 2.550 ( 0.000 -0.981 2.855) 3.019 2.699 ( 0.000 0.909 1.698) 1.926 2.706 ( 0.000 0.350 2.026) 2.056 2.733 ( 0.000 -0.578 1.015) 1.168 2.775 ( 0.000 -3.713 1.200) 3.902 3.589 ( 0.000 2.314 -0.755) 2.434 3.609 ( 0.000 0.948 -0.118) 0.956 3.618 ( 0.000 -0.226 -1.470) 1.487 3.629 ( 0.000 -1.783 -0.802) 1.955 3.669 ( 0.000 3.457 0.456) 3.487 3.719 ( 0.000 1.006 -2.322) 2.531 3.731 ( 0.000 -3.090 -1.171) 3.304 3.751 ( 0.000 -2.430 -2.419) 3.429 3.859 ( 0.000 -0.287 -1.096) 1.133 3.866 ( 0.000 -0.919 -1.295) 1.588 3.878 ( 0.000 -0.019 -1.144) 1.144 3.886 ( 0.000 -0.995 -1.293) 1.631 4.186 ( 0.000 1.774 -0.600) 1.873 4.187 ( 0.000 2.002 0.503) 2.064 4.208 ( 0.000 1.668 -0.857) 1.875 4.222 ( 0.000 0.168 -1.514) 1.524 4.398 ( 0.000 0.512 -1.803) 1.875 4.407 ( 0.000 -0.403 -2.013) 2.053 4.428 ( 0.000 1.156 3.172) 3.376 4.428 ( 0.000 -0.128 0.750) 0.761 4.436 ( 0.000 -0.034 -2.479) 2.480 4.461 ( 0.000 -1.126 0.602) 1.277 4.537 ( 0.000 0.885 1.746) 1.957 4.546 ( 0.000 -0.300 2.242) 2.262 4.639 ( 0.000 -0.083 4.111) 4.112 4.644 ( 0.000 -0.691 2.883) 2.965 4.685 ( 0.000 1.014 2.646) 2.833 4.718 ( 0.000 -1.917 1.149) 2.235 4.894 ( 0.000 2.980 -0.907) 3.115 4.933 ( 0.000 3.141 -2.747) 4.173 4.939 ( 0.000 -1.926 -1.391) 2.376 4.980 ( 0.000 -2.038 -2.980) 3.610 5.150 ( 0.000 0.543 -3.226) 3.271 5.158 ( 0.000 -0.388 -2.817) 2.844 5.236 ( 0.000 1.701 0.701) 1.840 5.269 ( 0.000 -1.770 0.958) 2.013 5.659 ( 0.000 0.348 1.026) 1.083 5.670 ( 0.000 -0.861 1.732) 1.934 5.767 ( 0.000 0.337 -0.758) 0.829 5.776 ( 0.000 -0.502 -1.137) 1.243 5.790 ( 0.000 2.178 -0.377) 2.211 5.824 ( 0.000 -1.274 2.719) 3.003 5.883 ( 0.000 3.536 -1.360) 3.788 5.949 ( 0.000 -3.492 -2.559) 4.329 6.126 ( 0.000 1.540 -0.701) 1.692 6.157 ( 0.000 -1.395 1.004) 1.719 6.168 ( 0.000 -0.369 1.992) 2.026 6.176 ( 0.000 -1.231 1.799) 2.179 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.310 7.461 2.295) 7.812 0.772 ( -0.615 2.682 3.494) 4.447 0.824 ( 1.640 -2.331 -0.171) 2.855 0.849 ( -0.444 -2.115 1.082) 2.417 0.956 ( -1.215 2.046 5.339) 5.845 0.989 ( -2.181 0.210 6.756) 7.103 1.042 ( -1.568 -3.728 5.903) 7.156 1.048 ( -0.811 -2.207 4.688) 5.245 1.107 ( -0.175 0.029 4.397) 4.400 1.147 ( 1.628 -3.245 1.892) 4.094 1.170 ( -2.157 2.413 1.391) 3.523 1.213 ( -2.330 -1.517 -0.013) 2.780 1.297 ( 3.896 1.568 0.413) 4.220 1.317 ( 2.749 -0.917 1.098) 3.099 1.339 ( 1.165 3.180 0.589) 3.438 1.356 ( 3.712 1.824 -0.797) 4.212 1.387 ( -0.321 2.106 -1.139) 2.416 1.407 ( -0.930 -0.490 0.949) 1.416 1.435 ( 0.642 -1.905 -0.892) 2.199 1.451 ( -2.659 -3.106 -4.427) 6.027 1.513 ( 1.431 2.859 -1.594) 3.573 1.528 ( 1.209 0.666 2.081) 2.497 1.563 ( -0.424 1.595 -0.219) 1.665 1.590 ( -2.050 -0.154 -0.014) 2.055 1.609 ( -0.821 2.139 -0.029) 2.292 1.622 ( -1.719 1.892 0.198) 2.564 1.651 ( -0.204 -0.805 -0.346) 0.900 1.657 ( -0.095 -0.834 -0.070) 0.842 1.705 ( 2.180 1.988 -3.128) 4.300 1.726 ( 1.444 -0.847 -2.397) 2.924 1.750 ( -0.138 1.011 -1.810) 2.077 1.759 ( -1.264 0.890 -3.000) 3.375 1.777 ( -2.333 1.470 -3.145) 4.183 1.784 ( -1.084 0.433 -1.283) 1.735 1.821 ( -0.540 -2.898 -0.647) 3.018 1.832 ( -0.868 -2.826 -3.227) 4.376 1.971 ( 0.476 0.297 0.612) 0.830 1.979 ( 0.658 1.908 -0.070) 2.019 1.982 ( 1.992 -0.140 -1.715) 2.632 2.015 ( 1.409 0.119 -0.419) 1.475 2.024 ( -0.225 -0.568 -3.468) 3.522 2.053 ( -0.214 -0.961 -1.826) 2.075 2.070 ( 1.111 -2.776 -1.089) 3.182 2.110 ( -1.394 -3.559 -1.529) 4.117 2.129 ( 2.771 1.038 2.068) 3.610 2.161 ( 3.061 -1.780 2.657) 4.427 2.210 ( -2.789 1.574 2.487) 4.055 2.242 ( -2.001 -0.517 1.086) 2.335 2.332 ( 1.547 0.760 -1.419) 2.233 2.366 ( 1.715 -2.423 -0.857) 3.090 2.392 ( -2.481 1.068 -0.728) 2.797 2.416 ( -2.113 -1.160 -0.217) 2.420 2.465 ( 1.365 2.822 -0.336) 3.153 2.490 ( 0.650 1.940 -1.482) 2.527 2.521 ( -0.555 -0.935 -1.080) 1.533 2.541 ( -1.069 -1.289 0.174) 1.684 2.708 ( 0.436 0.779 1.547) 1.786 2.711 ( 0.226 1.154 1.540) 1.937 2.741 ( 0.797 -2.061 1.017) 2.433 2.764 ( -0.928 -3.319 0.980) 3.583 3.595 ( 0.429 2.115 -0.574) 2.234 3.604 ( -0.318 1.510 -0.388) 1.591 3.624 ( 0.318 -0.673 -1.112) 1.338 3.629 ( -0.072 -1.262 -0.946) 1.579 3.679 ( 0.785 2.756 -0.219) 2.874 3.702 ( -1.144 1.727 -1.580) 2.605 3.736 ( 0.365 -3.264 -1.451) 3.591 3.746 ( -0.425 -2.905 -2.122) 3.622 3.863 ( 0.316 -0.093 -1.166) 1.212 3.870 ( 0.072 -0.366 -1.209) 1.265 3.873 ( -0.050 -0.601 -1.202) 1.345 3.882 ( -0.362 -1.027 -1.278) 1.679 4.187 ( 0.275 1.903 -0.576) 2.007 4.194 ( 0.204 1.855 -0.156) 1.873 4.202 ( -0.122 1.254 -0.711) 1.447 4.214 ( -0.641 0.377 -1.098) 1.326 4.404 ( 0.446 0.658 -1.511) 1.707 4.413 ( 0.144 -0.013 -1.812) 1.818 4.417 ( -0.109 0.151 -0.869) 0.888 4.427 ( -0.398 -0.656 -0.917) 1.196 4.453 ( 1.462 1.681 1.578) 2.730 4.483 ( 1.319 -0.795 1.948) 2.484 4.503 ( -1.976 1.051 2.127) 3.088 4.529 ( -1.643 -1.251 2.276) 3.073 4.650 ( 1.299 0.055 3.875) 4.087 4.659 ( 1.548 -0.765 2.557) 3.085 4.683 ( -0.800 0.578 3.082) 3.236 4.703 ( -1.527 -1.356 1.963) 2.833 4.904 ( 0.930 3.169 -1.849) 3.785 4.925 ( -0.589 3.176 -2.620) 4.159 4.955 ( 0.992 -2.015 -2.401) 3.288 4.976 ( -0.575 -2.123 -3.047) 3.758 5.169 ( 1.767 1.237 -1.713) 2.754 5.191 ( 2.287 -1.074 -1.660) 3.023 5.216 ( -1.654 1.420 0.197) 2.189 5.246 ( -1.915 -1.747 0.215) 2.601 5.679 ( 1.708 0.246 0.669) 1.851 5.688 ( 1.456 -0.668 1.435) 2.150 5.729 ( -2.156 -0.030 0.186) 2.165 5.731 ( -2.426 -0.255 0.145) 2.443 5.824 ( 1.868 2.736 -0.413) 3.339 5.862 ( -0.331 2.355 0.327) 2.400 5.873 ( 1.540 -1.077 -0.579) 1.967 5.927 ( -1.938 -3.243 -1.313) 3.999 6.130 ( 0.456 1.412 -0.303) 1.515 6.150 ( -1.095 0.600 0.931) 1.557 6.160 ( 0.062 -1.629 1.369) 2.129 6.167 ( -0.490 -1.189 1.541) 2.007 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 0.000 8.343) 8.343 0.731 ( 0.000 0.000 0.976) 0.976 0.819 ( 0.000 0.000 -4.660) 4.660 0.841 ( 0.000 0.000 -7.473) 7.473 1.026 ( 0.000 0.000 8.486) 8.486 1.027 ( 0.000 0.000 4.336) 4.336 1.126 ( 0.000 0.000 -2.981) 2.981 1.136 ( 0.000 0.000 2.492) 2.492 1.160 ( 0.000 0.000 0.916) 0.916 1.170 ( 0.000 0.000 -0.565) 0.565 1.189 ( 0.000 0.000 -6.228) 6.228 1.194 ( 0.000 0.000 -1.495) 1.495 1.232 ( 0.000 0.000 6.908) 6.908 1.352 ( 0.000 0.000 1.862) 1.862 1.353 ( 0.000 0.000 -3.906) 3.906 1.357 ( 0.000 0.000 4.494) 4.494 1.403 ( 0.000 0.000 5.463) 5.463 1.426 ( 0.000 0.000 -4.454) 4.454 1.432 ( 0.000 0.000 6.227) 6.227 1.487 ( 0.000 0.000 -6.102) 6.102 1.510 ( 0.000 0.000 1.142) 1.142 1.531 ( 0.000 0.000 -1.909) 1.909 1.546 ( 0.000 0.000 1.149) 1.149 1.569 ( 0.000 0.000 -0.336) 0.336 1.576 ( 0.000 0.000 -1.542) 1.542 1.602 ( 0.000 0.000 -3.774) 3.774 1.613 ( 0.000 0.000 -0.285) 0.285 1.649 ( 0.000 0.000 0.854) 0.854 1.652 ( 0.000 0.000 -1.760) 1.760 1.660 ( 0.000 0.000 3.587) 3.587 1.689 ( 0.000 0.000 0.435) 0.435 1.719 ( 0.000 0.000 -1.530) 1.530 1.809 ( 0.000 0.000 -1.004) 1.004 1.810 ( 0.000 0.000 2.864) 2.864 1.820 ( 0.000 0.000 -1.953) 1.953 1.883 ( 0.000 0.000 -3.906) 3.906 1.884 ( 0.000 0.000 2.821) 2.821 1.942 ( 0.000 0.000 -2.741) 2.741 1.974 ( 0.000 0.000 0.181) 0.181 1.975 ( 0.000 0.000 -0.853) 0.853 2.020 ( 0.000 0.000 4.648) 4.648 2.070 ( 0.000 0.000 3.593) 3.593 2.101 ( 0.000 0.000 0.480) 0.480 2.159 ( 0.000 0.000 -0.937) 0.937 2.172 ( 0.000 0.000 -2.083) 2.083 2.175 ( 0.000 0.000 1.690) 1.690 2.195 ( 0.000 0.000 -7.523) 7.523 2.227 ( 0.000 0.000 0.447) 0.447 2.237 ( 0.000 0.000 -0.756) 0.756 2.280 ( 0.000 0.000 -7.299) 7.299 2.370 ( 0.000 0.000 1.496) 1.496 2.403 ( 0.000 0.000 -1.787) 1.787 2.408 ( 0.000 0.000 2.292) 2.292 2.447 ( 0.000 0.000 -1.111) 1.111 2.550 ( 0.000 0.000 -0.018) 0.018 2.557 ( 0.000 0.000 -0.431) 0.431 2.786 ( 0.000 0.000 3.205) 3.205 2.815 ( 0.000 0.000 0.533) 0.533 2.822 ( 0.000 0.000 2.581) 2.581 2.856 ( 0.000 0.000 -0.259) 0.259 3.563 ( 0.000 0.000 1.351) 1.351 3.595 ( 0.000 0.000 -1.581) 1.581 3.596 ( 0.000 0.000 0.957) 0.957 3.623 ( 0.000 0.000 -1.620) 1.620 3.649 ( 0.000 0.000 3.474) 3.474 3.718 ( 0.000 0.000 -2.902) 2.902 3.737 ( 0.000 0.000 2.278) 2.278 3.783 ( 0.000 0.000 -1.966) 1.966 3.870 ( 0.000 0.000 0.043) 0.043 3.878 ( 0.000 0.000 -0.449) 0.449 3.886 ( 0.000 0.000 -1.182) 1.182 3.892 ( 0.000 0.000 -1.826) 1.826 4.128 ( 0.000 0.000 0.528) 0.528 4.141 ( 0.000 0.000 -0.158) 0.158 4.143 ( 0.000 0.000 0.884) 0.884 4.160 ( 0.000 0.000 -0.304) 0.304 4.406 ( 0.000 0.000 -0.071) 0.071 4.409 ( 0.000 0.000 0.244) 0.244 4.411 ( 0.000 0.000 -0.051) 0.051 4.427 ( 0.000 0.000 -1.243) 1.243 4.460 ( 0.000 0.000 1.711) 1.711 4.485 ( 0.000 0.000 -0.029) 0.029 4.504 ( 0.000 0.000 1.751) 1.751 4.551 ( 0.000 0.000 -2.042) 2.042 4.696 ( 0.000 0.000 1.977) 1.977 4.740 ( 0.000 0.000 -2.166) 2.166 4.751 ( 0.000 0.000 1.486) 1.486 4.766 ( 0.000 0.000 7.237) 7.237 4.794 ( 0.000 0.000 -2.233) 2.233 4.867 ( 0.000 0.000 6.071) 6.071 4.915 ( 0.000 0.000 -6.107) 6.107 4.964 ( 0.000 0.000 -2.384) 2.384 5.097 ( 0.000 0.000 -0.297) 0.297 5.123 ( 0.000 0.000 -2.047) 2.047 5.229 ( 0.000 0.000 1.844) 1.844 5.283 ( 0.000 0.000 -2.868) 2.868 5.708 ( 0.000 0.000 5.218) 5.218 5.726 ( 0.000 0.000 0.871) 0.871 5.735 ( 0.000 0.000 -0.027) 0.027 5.759 ( 0.000 0.000 2.317) 2.317 5.784 ( 0.000 0.000 1.200) 1.200 5.803 ( 0.000 0.000 -0.303) 0.303 5.849 ( 0.000 0.000 -6.372) 6.372 5.864 ( 0.000 0.000 -6.613) 6.613 6.098 ( 0.000 0.000 3.868) 3.868 6.165 ( 0.000 0.000 -1.754) 1.754 6.241 ( 0.000 0.000 1.165) 1.165 6.250 ( 0.000 0.000 0.219) 0.219 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.956 0.000 7.024) 8.597 0.750 ( 1.627 0.000 -0.753) 1.793 0.796 ( -1.935 0.000 -4.065) 4.502 0.843 ( -3.377 0.000 -2.677) 4.310 1.024 ( 3.380 0.000 3.533) 4.889 1.048 ( 2.243 0.000 8.804) 9.085 1.095 ( -1.626 0.000 -0.874) 1.846 1.114 ( -2.855 0.000 4.300) 5.162 1.168 ( 1.583 0.000 -0.586) 1.688 1.176 ( -1.140 0.000 0.476) 1.235 1.193 ( -0.187 0.000 -4.845) 4.849 1.228 ( 1.286 0.000 0.301) 1.321 1.250 ( -0.419 0.000 0.965) 1.051 1.273 ( -1.458 0.000 -1.503) 2.094 1.341 ( -0.359 0.000 1.538) 1.580 1.361 ( -1.457 0.000 1.921) 2.411 1.414 ( 1.772 0.000 -2.188) 2.816 1.432 ( 0.800 0.000 4.250) 4.324 1.468 ( -2.026 0.000 -4.135) 4.605 1.475 ( -1.226 0.000 3.032) 3.270 1.497 ( 2.510 0.000 0.016) 2.510 1.541 ( 1.312 0.000 1.134) 1.735 1.564 ( 1.785 0.000 0.490) 1.851 1.567 ( -0.811 0.000 -3.134) 3.237 1.591 ( -1.362 0.000 -0.589) 1.484 1.594 ( -0.016 0.000 -1.209) 1.209 1.612 ( 0.882 0.000 -1.007) 1.338 1.629 ( -0.921 0.000 0.974) 1.341 1.640 ( -1.002 0.000 -2.092) 2.320 1.648 ( -2.087 0.000 -1.596) 2.627 1.706 ( 2.193 0.000 0.681) 2.296 1.726 ( 2.527 0.000 0.030) 2.527 1.766 ( -2.673 0.000 -0.683) 2.759 1.810 ( -3.871 0.000 -1.446) 4.132 1.861 ( 3.625 0.000 2.297) 4.291 1.879 ( 3.223 0.000 -0.284) 3.235 1.903 ( 0.276 0.000 -2.535) 2.550 1.907 ( 0.768 0.000 -1.805) 1.962 1.955 ( -3.127 0.000 1.891) 3.654 1.966 ( -3.414 0.000 0.804) 3.508 2.036 ( -1.270 0.000 1.895) 2.281 2.069 ( -2.849 0.000 -0.946) 3.002 2.095 ( 5.730 0.000 2.484) 6.245 2.158 ( 0.503 0.000 0.125) 0.519 2.169 ( 0.013 0.000 0.451) 0.451 2.171 ( -0.397 0.000 -0.905) 0.989 2.240 ( 0.818 0.000 0.290) 0.868 2.248 ( 0.400 0.000 -0.480) 0.625 2.264 ( 3.439 0.000 -5.659) 6.622 2.304 ( 1.096 0.000 -6.528) 6.619 2.351 ( -1.169 0.000 0.321) 1.212 2.369 ( -2.461 0.000 -1.039) 2.671 2.388 ( -0.578 0.000 1.204) 1.336 2.413 ( -2.244 0.000 -1.008) 2.460 2.548 ( 0.122 0.000 0.340) 0.361 2.555 ( -0.314 0.000 -0.382) 0.494 2.808 ( 1.359 0.000 2.774) 3.089 2.823 ( 0.171 0.000 1.336) 1.347 2.827 ( 0.541 0.000 1.676) 1.762 2.845 ( -0.812 0.000 0.251) 0.850 3.563 ( 0.140 0.000 0.883) 0.894 3.573 ( -0.724 0.000 0.198) 0.750 3.619 ( 0.775 0.000 -0.724) 1.060 3.627 ( 0.098 0.000 -1.246) 1.250 3.655 ( 0.664 0.000 2.505) 2.592 3.682 ( -1.685 0.000 0.511) 1.761 3.761 ( 0.927 0.000 -0.750) 1.192 3.776 ( -0.489 0.000 -1.645) 1.716 3.872 ( 0.172 0.000 -0.257) 0.309 3.876 ( -0.137 0.000 -0.507) 0.525 3.893 ( 0.324 0.000 -1.105) 1.152 3.895 ( 0.155 0.000 -1.366) 1.375 4.129 ( 0.119 0.000 0.544) 0.556 4.134 ( -0.335 0.000 0.456) 0.566 4.149 ( 0.342 0.000 0.115) 0.361 4.157 ( -0.301 0.000 -0.265) 0.401 4.400 ( -0.099 0.000 0.060) 0.116 4.403 ( -0.362 0.000 -0.158) 0.395 4.421 ( 0.462 0.000 -0.205) 0.506 4.428 ( -0.080 0.000 -0.774) 0.778 4.459 ( 0.466 0.000 2.501) 2.544 4.483 ( -1.368 0.000 2.321) 2.694 4.512 ( 1.708 0.000 -1.030) 1.995 4.545 ( -0.853 0.000 -2.032) 2.204 4.705 ( 0.738 0.000 1.792) 1.938 4.725 ( -0.905 0.000 0.805) 1.211 4.766 ( 0.892 0.000 -1.400) 1.660 4.786 ( -0.700 0.000 -2.174) 2.284 4.790 ( 1.912 0.000 6.851) 7.113 4.839 ( -2.070 0.000 6.215) 6.551 4.925 ( 0.843 0.000 -5.220) 5.288 4.949 ( -1.044 0.000 -3.599) 3.748 5.131 ( 2.550 0.000 0.492) 2.597 5.159 ( 1.623 0.000 -1.599) 2.278 5.214 ( -0.568 0.000 0.485) 0.747 5.252 ( -2.426 0.000 -2.729) 3.651 5.718 ( 0.838 0.000 4.839) 4.911 5.737 ( 0.875 0.000 1.003) 1.331 5.743 ( -1.168 0.000 3.512) 3.701 5.747 ( 0.591 0.000 0.287) 0.657 5.776 ( -0.395 0.000 0.736) 0.835 5.789 ( -1.048 0.000 -0.269) 1.082 5.856 ( 0.474 0.000 -7.004) 7.020 5.863 ( -0.123 0.000 -6.938) 6.939 6.123 ( 2.073 0.000 3.376) 3.962 6.166 ( -0.592 0.000 -0.120) 0.604 6.222 ( -1.365 0.000 0.686) 1.528 6.227 ( -1.022 0.000 0.485) 1.131 ======================= Grid point 48 (21/24) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 4.250 6.322) 7.618 0.768 ( 0.000 3.524 1.296) 3.755 0.837 ( 0.000 0.268 -5.930) 5.936 0.853 ( 0.000 1.672 -3.406) 3.795 1.008 ( 0.000 -1.464 2.939) 3.284 1.019 ( 0.000 -0.273 3.907) 3.917 1.108 ( 0.000 -2.090 1.116) 2.369 1.139 ( 0.000 0.654 1.816) 1.930 1.150 ( 0.000 1.414 -0.620) 1.544 1.209 ( 0.000 0.207 2.425) 2.433 1.221 ( 0.000 3.488 0.696) 3.557 1.226 ( 0.000 5.075 0.014) 5.075 1.268 ( 0.000 2.342 -1.012) 2.551 1.311 ( 0.000 -3.134 -2.050) 3.745 1.326 ( 0.000 -3.116 2.100) 3.758 1.368 ( 0.000 0.902 2.223) 2.399 1.383 ( 0.000 -1.424 2.718) 3.069 1.430 ( 0.000 0.800 0.646) 1.028 1.436 ( 0.000 0.209 2.424) 2.433 1.463 ( 0.000 -0.636 -0.184) 0.662 1.511 ( 0.000 0.103 1.125) 1.130 1.513 ( 0.000 -2.996 -1.396) 3.305 1.527 ( 0.000 -1.161 -3.126) 3.335 1.579 ( 0.000 1.151 -2.683) 2.919 1.607 ( 0.000 1.627 -0.988) 1.904 1.621 ( 0.000 1.041 -0.352) 1.099 1.633 ( 0.000 1.195 -0.082) 1.197 1.647 ( 0.000 -0.389 -0.666) 0.772 1.671 ( 0.000 1.338 0.212) 1.354 1.674 ( 0.000 1.482 1.858) 2.376 1.709 ( 0.000 1.361 -0.844) 1.601 1.724 ( 0.000 0.135 -2.022) 2.026 1.744 ( 0.000 -1.838 1.729) 2.523 1.802 ( 0.000 -1.534 0.023) 1.534 1.822 ( 0.000 -3.196 -4.144) 5.233 1.832 ( 0.000 0.026 -1.680) 1.680 1.916 ( 0.000 1.148 1.085) 1.579 1.937 ( 0.000 -0.974 -1.342) 1.658 1.969 ( 0.000 0.857 0.913) 1.252 1.990 ( 0.000 0.609 -0.837) 1.035 2.011 ( 0.000 -0.791 3.123) 3.222 2.091 ( 0.000 -4.158 -0.286) 4.168 2.093 ( 0.000 -1.026 1.527) 1.840 2.094 ( 0.000 -3.900 -2.108) 4.434 2.127 ( 0.000 0.775 2.435) 2.555 2.187 ( 0.000 -0.188 -0.856) 0.877 2.213 ( 0.000 2.519 -1.236) 2.806 2.238 ( 0.000 2.150 -4.338) 4.842 2.278 ( 0.000 2.883 0.001) 2.883 2.312 ( 0.000 1.112 -3.985) 4.138 2.393 ( 0.000 1.742 0.214) 1.755 2.404 ( 0.000 0.310 -0.562) 0.642 2.417 ( 0.000 0.945 1.688) 1.934 2.449 ( 0.000 -0.209 -1.468) 1.483 2.533 ( 0.000 -0.893 1.150) 1.456 2.559 ( 0.000 0.697 -0.844) 1.094 2.762 ( 0.000 -1.788 2.236) 2.864 2.783 ( 0.000 -2.433 0.303) 2.452 2.801 ( 0.000 -2.802 3.011) 4.113 2.842 ( 0.000 -2.033 -0.586) 2.116 3.560 ( 0.000 0.044 0.795) 0.797 3.586 ( 0.000 -0.544 -1.609) 1.699 3.599 ( 0.000 0.396 0.612) 0.729 3.619 ( 0.000 -0.269 -1.365) 1.391 3.665 ( 0.000 1.305 2.863) 3.146 3.722 ( 0.000 -0.045 -2.461) 2.461 3.727 ( 0.000 -1.460 1.628) 2.187 3.765 ( 0.000 -2.401 -1.863) 3.038 3.855 ( 0.000 -1.006 -0.172) 1.021 3.863 ( 0.000 -1.076 -0.592) 1.228 3.866 ( 0.000 -1.327 -0.867) 1.585 3.870 ( 0.000 -1.518 -1.565) 2.180 4.150 ( 0.000 1.859 0.389) 1.899 4.160 ( 0.000 1.671 -0.303) 1.699 4.165 ( 0.000 1.978 0.654) 2.083 4.182 ( 0.000 1.780 -0.550) 1.863 4.390 ( 0.000 -1.474 -0.097) 1.477 4.394 ( 0.000 -1.114 -0.554) 1.245 4.403 ( 0.000 -0.497 -0.101) 0.507 4.415 ( 0.000 -0.891 -1.213) 1.505 4.473 ( 0.000 0.942 2.093) 2.295 4.496 ( 0.000 0.664 0.301) 0.729 4.530 ( 0.000 2.139 1.189) 2.447 4.560 ( 0.000 0.761 -1.171) 1.397 4.693 ( 0.000 -0.184 1.781) 1.791 4.726 ( 0.000 -0.979 -0.910) 1.337 4.747 ( 0.000 -1.175 4.411) 4.565 4.755 ( 0.000 0.220 1.402) 1.419 4.833 ( 0.000 2.999 -0.019) 2.999 4.886 ( 0.000 1.707 4.388) 4.709 4.913 ( 0.000 -0.217 -4.932) 4.937 4.962 ( 0.000 -0.271 -1.852) 1.872 5.096 ( 0.000 -0.077 -0.473) 0.479 5.119 ( 0.000 -0.401 -2.011) 2.051 5.231 ( 0.000 0.260 1.382) 1.406 5.276 ( 0.000 -0.701 -2.550) 2.645 5.700 ( 0.000 -0.715 4.058) 4.121 5.715 ( 0.000 -1.055 0.692) 1.262 5.722 ( 0.000 -0.528 -0.529) 0.747 5.769 ( 0.000 -1.364 -0.372) 1.414 5.782 ( 0.000 1.828 2.125) 2.803 5.822 ( 0.000 1.690 -0.231) 1.705 5.849 ( 0.000 -0.144 -3.606) 3.609 5.869 ( 0.000 0.440 -5.884) 5.901 6.112 ( 0.000 1.496 3.254) 3.581 6.168 ( 0.000 0.308 -1.354) 1.388 6.229 ( 0.000 -1.258 1.185) 1.729 6.236 ( 0.000 -1.373 0.523) 1.469 ======================= Grid point 49 (22/24) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 2.621 2.251 5.734) 6.694 0.785 ( 1.709 2.825 -0.400) 3.326 0.807 ( -2.354 0.468 -1.219) 2.692 0.843 ( -1.937 1.483 -2.548) 3.528 1.024 ( 3.265 0.467 2.320) 4.033 1.075 ( 0.942 -0.656 -0.168) 1.160 1.103 ( 0.878 2.225 5.571) 6.063 1.140 ( -0.465 1.660 2.710) 3.212 1.177 ( -1.103 -0.212 0.748) 1.349 1.189 ( 1.951 1.479 1.894) 3.095 1.204 ( -0.808 1.262 0.641) 1.630 1.246 ( -2.029 -1.843 -2.262) 3.554 1.258 ( 2.246 3.878 1.461) 4.713 1.295 ( 0.314 3.818 -1.576) 4.142 1.334 ( -1.148 -1.619 2.486) 3.181 1.345 ( -2.033 -2.841 -1.003) 3.635 1.378 ( -0.339 -1.267 0.580) 1.434 1.401 ( -2.397 0.114 -0.559) 2.464 1.431 ( 1.238 -1.824 1.733) 2.805 1.470 ( -1.165 -2.074 -0.670) 2.472 1.497 ( 2.553 -0.306 1.616) 3.037 1.534 ( 2.155 -0.138 -1.131) 2.438 1.552 ( -0.776 0.021 -1.210) 1.438 1.584 ( -0.827 -1.267 -2.749) 3.138 1.601 ( -0.926 1.370 -0.146) 1.660 1.606 ( -0.125 0.310 1.493) 1.530 1.620 ( -0.285 1.725 -0.353) 1.783 1.643 ( -0.984 1.734 -1.615) 2.566 1.662 ( -0.485 1.536 -0.493) 1.684 1.670 ( -1.046 1.173 -0.223) 1.587 1.703 ( 1.240 -0.834 -0.913) 1.751 1.734 ( 2.145 0.096 -0.104) 2.150 1.751 ( -1.612 -1.119 0.714) 2.088 1.771 ( -1.243 -2.262 0.019) 2.581 1.806 ( 0.912 -4.169 -2.748) 5.076 1.836 ( -1.215 -1.564 -5.466) 5.814 1.917 ( 1.293 1.305 2.396) 3.020 1.958 ( -1.943 0.643 -0.305) 2.069 1.977 ( 1.875 1.189 0.155) 2.226 1.991 ( 0.240 2.037 0.571) 2.129 2.015 ( -0.366 -1.101 1.651) 2.018 2.039 ( -1.596 -1.508 -0.592) 2.274 2.125 ( 1.066 -3.614 -0.051) 3.769 2.130 ( 1.887 -1.729 -0.014) 2.560 2.151 ( 1.564 0.891 1.825) 2.563 2.193 ( 0.704 2.315 0.986) 2.612 2.220 ( -0.257 1.082 0.072) 1.115 2.245 ( -1.464 0.575 1.470) 2.153 2.277 ( 2.462 1.537 -5.408) 6.138 2.320 ( -0.015 0.633 -5.414) 5.451 2.378 ( -1.222 -0.516 -0.093) 1.329 2.386 ( -1.394 -0.189 -0.936) 1.690 2.410 ( -0.257 3.964 0.326) 3.985 2.420 ( -1.157 2.300 -0.410) 2.607 2.540 ( 0.620 -0.860 0.980) 1.444 2.555 ( -0.557 0.175 -0.362) 0.686 2.776 ( 0.997 -2.605 2.400) 3.680 2.795 ( -0.457 -2.974 2.332) 3.807 2.800 ( 1.098 -2.611 0.497) 2.876 2.828 ( -1.115 -2.250 -0.303) 2.529 3.565 ( 0.438 0.386 0.550) 0.803 3.577 ( -0.530 0.480 -0.194) 0.741 3.607 ( 0.374 -0.679 -0.667) 1.023 3.614 ( -0.332 -0.557 -1.055) 1.238 3.673 ( 0.615 0.963 1.813) 2.143 3.692 ( -1.163 0.249 0.450) 1.272 3.753 ( 0.831 -1.405 -0.874) 1.851 3.763 ( -0.205 -1.943 -1.487) 2.455 3.857 ( 0.141 -1.151 -0.230) 1.182 3.860 ( -0.153 -1.164 -0.392) 1.238 3.869 ( 0.143 -1.541 -1.108) 1.903 3.870 ( -0.020 -1.607 -1.396) 2.129 4.149 ( 0.029 1.781 0.327) 1.811 4.153 ( -0.327 1.771 0.110) 1.804 4.172 ( 0.383 1.859 0.096) 1.900 4.180 ( -0.236 1.807 -0.401) 1.866 4.389 ( 0.095 -0.864 -0.077) 0.873 4.393 ( -0.162 -0.745 -0.429) 0.875 4.405 ( 0.294 -1.118 -0.332) 1.203 4.412 ( -0.234 -1.170 -0.970) 1.538 4.477 ( 0.725 1.409 2.320) 2.810 4.505 ( -1.398 1.743 1.214) 2.543 4.521 ( 1.461 0.667 0.265) 1.628 4.553 ( -0.924 0.592 -1.159) 1.596 4.705 ( 0.934 0.068 1.763) 1.996 4.725 ( -0.474 0.025 0.757) 0.894 4.755 ( 0.516 -1.459 2.616) 3.040 4.758 ( 0.277 -0.524 0.567) 0.820 4.835 ( 0.390 2.843 1.250) 3.131 4.860 ( -1.656 1.864 3.809) 4.553 4.922 ( 0.777 -0.390 -4.314) 4.401 4.945 ( -1.113 -0.423 -3.053) 3.277 5.134 ( 2.767 0.295 0.300) 2.798 5.160 ( 2.162 0.019 -1.743) 2.778 5.211 ( -1.149 -0.186 0.524) 1.277 5.245 ( -2.462 -0.716 -2.422) 3.527 5.708 ( 0.608 -0.740 3.277) 3.414 5.720 ( -0.260 -0.782 0.901) 1.221 5.728 ( 0.978 -1.034 0.783) 1.625 5.754 ( -1.100 -0.953 0.645) 1.592 5.788 ( 0.599 1.822 1.108) 2.215 5.809 ( -0.989 1.796 0.047) 2.051 5.858 ( 0.550 -0.031 -4.818) 4.850 5.867 ( -0.226 0.255 -5.771) 5.781 6.131 ( 1.640 0.949 2.891) 3.457 6.167 ( -0.577 0.192 0.062) 0.611 6.212 ( -1.117 -0.955 0.792) 1.670 6.217 ( -0.875 -1.034 0.574) 1.471 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 3.058 1.306) 3.325 0.822 ( 0.000 -1.478 -2.229) 2.674 0.836 ( 0.000 3.295 1.750) 3.731 0.871 ( 0.000 -0.346 -0.119) 0.366 0.999 ( 0.000 0.908 1.450) 1.711 1.018 ( 0.000 -0.293 -0.018) 0.294 1.098 ( 0.000 1.120 2.416) 2.663 1.132 ( 0.000 -1.431 0.513) 1.521 1.190 ( 0.000 -0.590 1.591) 1.697 1.192 ( 0.000 -1.184 0.595) 1.325 1.246 ( 0.000 1.945 1.583) 2.508 1.269 ( 0.000 -0.751 1.155) 1.377 1.298 ( 0.000 1.072 3.236) 3.409 1.311 ( 0.000 2.875 0.493) 2.917 1.331 ( 0.000 1.557 2.662) 3.084 1.368 ( 0.000 -3.130 -0.946) 3.270 1.397 ( 0.000 4.603 -1.365) 4.801 1.425 ( 0.000 -0.441 -2.116) 2.161 1.434 ( 0.000 -0.729 0.360) 0.813 1.449 ( 0.000 -1.723 3.598) 3.989 1.455 ( 0.000 0.389 4.322) 4.339 1.518 ( 0.000 -1.300 -1.436) 1.937 1.556 ( 0.000 3.960 -2.148) 4.505 1.577 ( 0.000 -0.389 -1.264) 1.323 1.610 ( 0.000 -1.932 2.515) 3.171 1.618 ( 0.000 -1.101 0.232) 1.125 1.649 ( 0.000 0.989 0.663) 1.190 1.652 ( 0.000 0.823 -0.848) 1.181 1.671 ( 0.000 -0.838 -0.562) 1.009 1.679 ( 0.000 -1.317 -3.943) 4.158 1.705 ( 0.000 -0.878 -3.353) 3.467 1.715 ( 0.000 -1.229 -4.231) 4.405 1.749 ( 0.000 1.801 -0.252) 1.818 1.783 ( 0.000 -1.704 -2.141) 2.736 1.810 ( 0.000 2.422 0.995) 2.618 1.841 ( 0.000 0.119 -1.525) 1.530 1.921 ( 0.000 -0.089 1.021) 1.025 1.932 ( 0.000 -0.438 -0.422) 0.609 1.972 ( 0.000 -0.076 -0.322) 0.331 1.986 ( 0.000 -0.699 -0.810) 1.070 1.996 ( 0.000 0.151 2.361) 2.366 2.033 ( 0.000 -2.736 -0.691) 2.822 2.047 ( 0.000 -0.153 -1.951) 1.957 2.059 ( 0.000 -1.259 -1.626) 2.056 2.156 ( 0.000 2.507 4.502) 5.153 2.200 ( 0.000 -0.714 1.616) 1.767 2.242 ( 0.000 0.658 -0.282) 0.716 2.254 ( 0.000 -0.768 -0.392) 0.863 2.319 ( 0.000 0.528 -1.266) 1.372 2.320 ( 0.000 1.138 -0.680) 1.326 2.410 ( 0.000 0.307 -0.495) 0.583 2.412 ( 0.000 0.322 -0.549) 0.636 2.429 ( 0.000 0.185 -0.903) 0.922 2.436 ( 0.000 -0.676 -2.004) 2.115 2.559 ( 0.000 3.479 2.632) 4.362 2.593 ( 0.000 1.689 0.111) 1.692 2.738 ( 0.000 -2.400 2.104) 3.192 2.739 ( 0.000 -0.604 0.982) 1.153 2.747 ( 0.000 -1.155 0.266) 1.185 2.778 ( 0.000 -4.462 -1.085) 4.592 3.575 ( 0.000 1.521 -0.196) 1.533 3.586 ( 0.000 0.455 -1.216) 1.299 3.607 ( 0.000 0.213 -0.022) 0.214 3.613 ( 0.000 -0.608 -0.629) 0.875 3.682 ( 0.000 0.549 0.748) 0.928 3.693 ( 0.000 -1.130 -0.198) 1.148 3.704 ( 0.000 -1.649 -1.196) 2.037 3.707 ( 0.000 -2.781 -1.554) 3.186 3.845 ( 0.000 0.003 -0.155) 0.155 3.850 ( 0.000 -0.424 -0.373) 0.564 3.856 ( 0.000 0.122 -0.638) 0.649 3.858 ( 0.000 -0.148 -1.022) 1.033 4.178 ( 0.000 1.073 0.048) 1.074 4.184 ( 0.000 0.572 -0.426) 0.713 4.198 ( 0.000 1.317 0.017) 1.317 4.206 ( 0.000 0.527 -0.491) 0.720 4.372 ( 0.000 -0.382 -0.542) 0.663 4.375 ( 0.000 -0.705 -0.864) 1.115 4.398 ( 0.000 0.008 -0.824) 0.824 4.402 ( 0.000 -0.465 -1.179) 1.268 4.490 ( 0.000 0.847 2.004) 2.176 4.500 ( 0.000 -0.206 1.096) 1.115 4.562 ( 0.000 1.154 0.733) 1.367 4.570 ( 0.000 0.180 0.114) 0.213 4.694 ( 0.000 0.335 1.719) 1.752 4.707 ( 0.000 -1.066 1.120) 1.547 4.740 ( 0.000 0.436 2.390) 2.429 4.752 ( 0.000 -0.605 1.301) 1.435 4.882 ( 0.000 2.075 -0.365) 2.106 4.906 ( 0.000 -0.691 -2.195) 2.301 4.920 ( 0.000 1.918 1.640) 2.523 4.950 ( 0.000 -1.143 -0.519) 1.256 5.098 ( 0.000 0.392 -1.060) 1.130 5.109 ( 0.000 -0.698 -1.693) 1.831 5.241 ( 0.000 0.833 0.049) 0.835 5.259 ( 0.000 -1.089 -1.520) 1.870 5.690 ( 0.000 -0.204 2.086) 2.096 5.696 ( 0.000 -0.812 0.958) 1.256 5.724 ( 0.000 0.677 -1.279) 1.447 5.743 ( 0.000 -1.330 -1.514) 2.015 5.815 ( 0.000 1.623 1.489) 2.202 5.839 ( 0.000 -0.968 -0.422) 1.056 5.853 ( 0.000 1.506 -1.462) 2.099 5.871 ( 0.000 -0.398 -3.740) 3.761 6.147 ( 0.000 2.123 2.014) 2.926 6.173 ( 0.000 -0.095 -0.057) 0.111 6.202 ( 0.000 -1.171 1.146) 1.638 6.209 ( 0.000 -1.346 0.693) 1.514 ======================= Grid point 52 (24/24) ======================= q-point: ( 0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 1.044 3.178 2.213) 4.011 0.813 ( -0.142 1.039 0.642) 1.230 0.837 ( 0.086 1.379 1.042) 1.731 0.862 ( -1.136 -0.638 -0.259) 1.329 1.048 ( 3.408 2.332 2.059) 4.614 1.071 ( 2.330 0.793 0.480) 2.508 1.111 ( 2.288 -0.565 2.592) 3.504 1.133 ( 1.026 -2.941 0.970) 3.263 1.170 ( -0.851 -1.718 1.581) 2.485 1.178 ( -1.975 -1.450 1.715) 2.990 1.213 ( -2.952 2.053 -2.193) 4.211 1.253 ( -5.385 0.310 1.885) 5.714 1.280 ( 1.180 -0.293 0.268) 1.245 1.306 ( 1.924 -0.468 3.693) 4.191 1.353 ( -2.659 0.671 -1.035) 2.931 1.360 ( -0.650 0.720 2.131) 2.341 1.382 ( 2.971 1.816 0.557) 3.527 1.421 ( 0.950 -0.638 0.519) 1.256 1.430 ( 1.340 2.731 2.243) 3.779 1.446 ( -1.501 2.080 -0.267) 2.579 1.491 ( 3.224 -0.600 0.644) 3.342 1.534 ( -0.451 -2.282 -2.940) 3.749 1.551 ( -2.225 1.404 -0.129) 2.634 1.574 ( -1.957 1.873 -1.517) 3.105 1.617 ( 1.141 0.451 1.065) 1.625 1.630 ( 1.790 0.756 -0.957) 2.166 1.640 ( -0.454 0.445 1.820) 1.928 1.657 ( 0.111 -0.542 0.472) 0.727 1.665 ( -0.416 -0.587 -0.730) 1.025 1.673 ( 0.878 -1.879 -2.671) 3.382 1.692 ( -1.758 1.068 -2.721) 3.411 1.710 ( -0.196 -1.986 -3.844) 4.331 1.733 ( -1.013 0.090 -0.738) 1.257 1.748 ( -1.152 -0.742 -0.845) 1.610 1.761 ( -1.339 -0.630 -1.186) 1.896 1.797 ( -2.731 -2.876 -3.067) 5.013 1.941 ( 1.459 1.525 0.128) 2.114 1.971 ( -0.387 -0.180 -1.912) 1.959 1.982 ( 0.481 -0.965 0.358) 1.136 1.994 ( 0.024 -1.230 0.211) 1.248 2.006 ( 2.054 1.686 0.348) 2.679 2.025 ( 0.350 0.776 -0.876) 1.222 2.064 ( 0.432 -2.330 0.368) 2.398 2.079 ( -0.137 -2.483 -1.091) 2.716 2.193 ( 3.326 2.402 3.860) 5.633 2.224 ( 2.553 -0.423 1.999) 3.270 2.262 ( 0.607 1.754 1.839) 2.613 2.265 ( -0.789 2.429 1.386) 2.906 2.303 ( -0.118 0.672 -1.626) 1.764 2.321 ( 0.834 -0.869 -2.707) 2.963 2.368 ( -3.000 0.085 -1.013) 3.167 2.377 ( -2.890 -0.495 -2.414) 3.798 2.463 ( 2.497 1.571 0.109) 2.953 2.469 ( 2.561 1.455 -0.492) 2.986 2.537 ( -1.521 1.327 1.957) 2.811 2.560 ( -2.639 -0.062 0.226) 2.650 2.739 ( 0.063 -1.711 1.522) 2.291 2.739 ( 0.011 -0.928 1.094) 1.435 2.752 ( 0.444 -2.103 -0.056) 2.151 2.767 ( -0.762 -3.704 -0.779) 3.861 3.583 ( 0.604 1.476 -0.198) 1.607 3.591 ( 0.184 0.919 -0.758) 1.206 3.604 ( -0.112 0.124 -0.388) 0.422 3.610 ( -0.324 -0.324 -0.751) 0.880 3.680 ( -0.053 0.231 0.229) 0.330 3.684 ( -0.438 -0.308 -0.268) 0.598 3.708 ( 0.139 -2.923 -0.955) 3.078 3.709 ( 0.095 -2.788 -1.101) 2.999 3.847 ( 0.210 0.124 -0.214) 0.324 3.852 ( 0.013 -0.067 -0.454) 0.459 3.853 ( -0.066 -0.114 -0.589) 0.604 3.857 ( -0.129 -0.221 -0.881) 0.917 4.180 ( 0.182 1.349 0.000) 1.361 4.185 ( -0.061 1.226 -0.395) 1.289 4.195 ( -0.051 0.508 -0.016) 0.511 4.201 ( -0.371 0.255 -0.435) 0.626 4.378 ( 0.501 -0.220 -0.580) 0.798 4.382 ( 0.462 -0.511 -0.879) 1.117 4.392 ( -0.421 -0.221 -0.713) 0.857 4.396 ( -0.497 -0.576 -1.033) 1.283 4.503 ( 1.207 1.335 1.869) 2.594 4.520 ( 1.370 -0.338 0.464) 1.486 4.540 ( -1.518 1.312 1.499) 2.505 4.556 ( -1.292 -0.383 0.176) 1.359 4.710 ( 1.295 0.540 2.065) 2.497 4.723 ( 1.116 -0.616 1.560) 2.014 4.739 ( -0.413 0.083 2.218) 2.257 4.749 ( -0.469 -0.611 1.314) 1.524 4.882 ( 0.151 2.086 -0.153) 2.097 4.897 ( -1.112 1.907 0.495) 2.262 4.910 ( 0.339 -0.816 -2.034) 2.217 4.930 ( -1.193 -1.309 -1.673) 2.436 5.143 ( 3.149 0.697 -0.382) 3.247 5.156 ( 3.142 -0.556 -1.400) 3.484 5.213 ( -2.255 0.520 -0.101) 2.317 5.228 ( -2.503 -1.011 -1.463) 3.071 5.700 ( 0.769 -0.027 1.523) 1.707 5.708 ( 0.980 -0.894 0.708) 1.504 5.717 ( -0.607 0.387 -0.124) 0.731 5.732 ( -0.912 -1.138 -0.441) 1.524 5.823 ( 0.706 1.785 0.497) 1.982 5.843 ( -0.816 1.681 -0.975) 2.108 5.849 ( 0.722 -0.973 -1.684) 2.075 5.865 ( -0.545 -0.656 -3.267) 3.377 6.155 ( 0.774 1.579 1.797) 2.515 6.173 ( -0.187 0.323 0.390) 0.539 6.190 ( -0.763 -1.240 1.121) 1.838 6.194 ( -0.752 -1.130 0.739) 1.546 =================== 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 3/11340 10.0 22.394 41.357 32.672 0.000 0.000 0.000 3/11340 20.0 5.149 9.056 7.353 0.000 0.000 0.000 3/11340 30.0 2.629 4.688 3.888 0.000 0.000 0.000 3/11340 40.0 1.752 3.154 2.647 0.000 0.000 0.000 3/11340 50.0 1.315 2.380 2.012 0.000 0.000 0.000 3/11340 60.0 1.055 1.915 1.628 0.000 0.000 0.000 3/11340 70.0 0.882 1.605 1.371 0.000 0.000 0.000 3/11340 80.0 0.759 1.384 1.186 0.000 0.000 0.000 3/11340 90.0 0.667 1.218 1.047 0.000 0.000 0.000 3/11340 100.0 0.596 1.088 0.938 0.000 0.000 0.000 3/11340 110.0 0.538 0.984 0.850 0.000 0.000 0.000 3/11340 120.0 0.491 0.899 0.777 0.000 0.000 0.000 3/11340 130.0 0.452 0.827 0.717 0.000 0.000 0.000 3/11340 140.0 0.418 0.766 0.665 0.000 0.000 0.000 3/11340 150.0 0.390 0.714 0.620 0.000 0.000 0.000 3/11340 160.0 0.365 0.668 0.581 0.000 0.000 0.000 3/11340 170.0 0.343 0.628 0.547 0.000 0.000 0.000 3/11340 180.0 0.323 0.593 0.516 0.000 0.000 0.000 3/11340 190.0 0.306 0.561 0.489 0.000 0.000 0.000 3/11340 200.0 0.291 0.533 0.465 0.000 0.000 0.000 3/11340 210.0 0.277 0.508 0.443 0.000 0.000 0.000 3/11340 220.0 0.264 0.484 0.423 0.000 0.000 0.000 3/11340 230.0 0.252 0.463 0.404 0.000 0.000 0.000 3/11340 240.0 0.242 0.444 0.387 0.000 0.000 0.000 3/11340 250.0 0.232 0.426 0.372 0.000 0.000 0.000 3/11340 260.0 0.223 0.409 0.358 0.000 0.000 0.000 3/11340 270.0 0.215 0.394 0.344 0.000 0.000 0.000 3/11340 280.0 0.207 0.380 0.332 0.000 0.000 0.000 3/11340 290.0 0.200 0.367 0.321 0.000 0.000 0.000 3/11340 300.0 0.193 0.355 0.310 0.000 0.000 0.000 3/11340 310.0 0.187 0.343 0.300 0.000 0.000 0.000 3/11340 320.0 0.181 0.332 0.291 0.000 0.000 0.000 3/11340 330.0 0.176 0.322 0.282 0.000 0.000 0.000 3/11340 340.0 0.170 0.313 0.274 0.000 0.000 0.000 3/11340 350.0 0.165 0.304 0.266 0.000 0.000 0.000 3/11340 360.0 0.161 0.296 0.259 0.000 0.000 0.000 3/11340 370.0 0.157 0.288 0.252 0.000 0.000 0.000 3/11340 380.0 0.152 0.280 0.245 0.000 0.000 0.000 3/11340 390.0 0.148 0.273 0.239 0.000 0.000 0.000 3/11340 400.0 0.145 0.266 0.233 0.000 0.000 0.000 3/11340 410.0 0.141 0.260 0.227 0.000 0.000 0.000 3/11340 420.0 0.138 0.253 0.222 0.000 0.000 0.000 3/11340 430.0 0.135 0.247 0.217 0.000 0.000 0.000 3/11340 440.0 0.132 0.242 0.212 0.000 0.000 0.000 3/11340 450.0 0.129 0.236 0.207 0.000 0.000 0.000 3/11340 460.0 0.126 0.231 0.203 0.000 0.000 0.000 3/11340 470.0 0.123 0.226 0.198 0.000 0.000 0.000 3/11340 480.0 0.121 0.222 0.194 0.000 0.000 0.000 3/11340 490.0 0.118 0.217 0.190 0.000 0.000 0.000 3/11340 500.0 0.116 0.213 0.186 0.000 0.000 0.000 3/11340 510.0 0.114 0.209 0.183 0.000 0.000 0.000 3/11340 520.0 0.111 0.205 0.179 0.000 0.000 0.000 3/11340 530.0 0.109 0.201 0.176 0.000 0.000 0.000 3/11340 540.0 0.107 0.197 0.173 0.000 0.000 0.000 3/11340 550.0 0.105 0.194 0.170 0.000 0.000 0.000 3/11340 560.0 0.103 0.190 0.167 0.000 0.000 0.000 3/11340 570.0 0.102 0.187 0.164 0.000 0.000 0.000 3/11340 580.0 0.100 0.184 0.161 0.000 0.000 0.000 3/11340 590.0 0.098 0.180 0.158 0.000 0.000 0.000 3/11340 600.0 0.097 0.177 0.156 0.000 0.000 0.000 3/11340 610.0 0.095 0.175 0.153 0.000 0.000 0.000 3/11340 620.0 0.093 0.172 0.151 0.000 0.000 0.000 3/11340 630.0 0.092 0.169 0.148 0.000 0.000 0.000 3/11340 640.0 0.090 0.166 0.146 0.000 0.000 0.000 3/11340 650.0 0.089 0.164 0.144 0.000 0.000 0.000 3/11340 660.0 0.088 0.161 0.141 0.000 0.000 0.000 3/11340 670.0 0.086 0.159 0.139 0.000 0.000 0.000 3/11340 680.0 0.085 0.157 0.137 0.000 0.000 0.000 3/11340 690.0 0.084 0.154 0.135 0.000 0.000 0.000 3/11340 700.0 0.083 0.152 0.133 0.000 0.000 0.000 3/11340 710.0 0.082 0.150 0.131 0.000 0.000 0.000 3/11340 720.0 0.080 0.148 0.130 0.000 0.000 0.000 3/11340 730.0 0.079 0.146 0.128 0.000 0.000 0.000 3/11340 740.0 0.078 0.144 0.126 0.000 0.000 0.000 3/11340 750.0 0.077 0.142 0.124 0.000 0.000 0.000 3/11340 760.0 0.076 0.140 0.123 0.000 0.000 0.000 3/11340 770.0 0.075 0.138 0.121 0.000 0.000 0.000 3/11340 780.0 0.074 0.137 0.120 0.000 0.000 0.000 3/11340 790.0 0.073 0.135 0.118 0.000 0.000 0.000 3/11340 800.0 0.072 0.133 0.117 0.000 0.000 0.000 3/11340 810.0 0.072 0.131 0.115 0.000 0.000 0.000 3/11340 820.0 0.071 0.130 0.114 0.000 0.000 0.000 3/11340 830.0 0.070 0.128 0.113 0.000 0.000 0.000 3/11340 840.0 0.069 0.127 0.111 0.000 0.000 0.000 3/11340 850.0 0.068 0.125 0.110 0.000 0.000 0.000 3/11340 860.0 0.067 0.124 0.109 0.000 0.000 0.000 3/11340 870.0 0.067 0.122 0.107 0.000 0.000 0.000 3/11340 880.0 0.066 0.121 0.106 0.000 0.000 0.000 3/11340 890.0 0.065 0.120 0.105 0.000 0.000 0.000 3/11340 900.0 0.064 0.118 0.104 0.000 0.000 0.000 3/11340 910.0 0.064 0.117 0.103 0.000 0.000 0.000 3/11340 920.0 0.063 0.116 0.102 0.000 0.000 0.000 3/11340 930.0 0.062 0.115 0.100 0.000 0.000 0.000 3/11340 940.0 0.062 0.113 0.099 0.000 0.000 0.000 3/11340 950.0 0.061 0.112 0.098 0.000 0.000 0.000 3/11340 960.0 0.060 0.111 0.097 0.000 0.000 0.000 3/11340 970.0 0.060 0.110 0.096 0.000 0.000 0.000 3/11340 980.0 0.059 0.109 0.095 0.000 0.000 0.000 3/11340 990.0 0.059 0.108 0.094 0.000 0.000 0.000 3/11340 1000.0 0.058 0.107 0.093 0.000 0.000 0.000 3/11340 Thermal conductivity related properties were written into "kappa-m357.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:28:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|