----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.549191280000000 Atomic positions (fractional): *1 Nb 0.79310552429992 0.88168299302129 0.50000000000000 92.906 2 Nb 0.20689447570008 0.11831700697871 0.50000000000000 92.906 3 Nb 0.29310552429992 0.61831700697871 0.50000000000000 92.906 4 Nb 0.70689447570008 0.38168299302129 0.50000000000000 92.906 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 6 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 *7 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 8 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 9 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 10 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 *11 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 12 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 13 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 14 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 *15 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 16 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 17 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 18 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 *19 Se 0.75872811583883 0.71318976040004 0.50000000000000 78.960 20 Se 0.24127188416117 0.28681023959996 0.50000000000000 78.960 21 Se 0.25872811583883 0.78681023959996 0.50000000000000 78.960 22 Se 0.74127188416117 0.21318976040004 0.50000000000000 78.960 *23 Se 0.55257382715453 0.87992768013985 0.50000000000000 78.960 24 Se 0.44742617284547 0.12007231986015 0.50000000000000 78.960 25 Se 0.05257382715453 0.62007231986015 0.50000000000000 78.960 26 Se 0.94742617284547 0.37992768013985 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.549191280000000 Atomic positions (fractional): *1 Nb 0.79310552429992 0.88168299302129 0.50000000000000 92.906 > 1 2 Nb 0.20689447570008 0.11831700697871 0.50000000000000 92.906 > 2 3 Nb 0.29310552429992 0.61831700697871 0.50000000000000 92.906 > 3 4 Nb 0.70689447570008 0.38168299302129 0.50000000000000 92.906 > 4 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 6 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 6 *7 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 > 7 8 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 > 8 9 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 > 9 10 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 > 10 *11 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 > 11 12 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 > 12 13 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 > 13 14 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 > 14 *15 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 > 15 16 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 > 16 17 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 > 17 18 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 > 18 *19 Se 0.75872811583883 0.71318976040004 0.50000000000000 78.960 > 19 20 Se 0.24127188416117 0.28681023959996 0.50000000000000 78.960 > 20 21 Se 0.25872811583883 0.78681023959996 0.50000000000000 78.960 > 21 22 Se 0.74127188416117 0.21318976040004 0.50000000000000 78.960 > 22 *23 Se 0.55257382715453 0.87992768013985 0.50000000000000 78.960 > 23 24 Se 0.44742617284547 0.12007231986015 0.50000000000000 78.960 > 24 25 Se 0.05257382715453 0.62007231986015 0.50000000000000 78.960 > 25 26 Se 0.94742617284547 0.37992768013985 0.50000000000000 78.960 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196765120000000 Atomic positions (fractional): *1 Nb 0.79310552429992 0.88168299302129 0.12500000000000 92.906 > 1 2 Nb 0.79310552429992 0.88168299302129 0.37500000000000 92.906 > 1 3 Nb 0.79310552429992 0.88168299302129 0.62500000000000 92.906 > 1 4 Nb 0.79310552429992 0.88168299302129 0.87500000000000 92.906 > 1 5 Nb 0.20689447570008 0.11831700697871 0.12500000000000 92.906 > 2 6 Nb 0.20689447570008 0.11831700697871 0.37500000000000 92.906 > 2 7 Nb 0.20689447570008 0.11831700697871 0.62500000000000 92.906 > 2 8 Nb 0.20689447570008 0.11831700697871 0.87500000000000 92.906 > 2 9 Nb 0.29310552429992 0.61831700697871 0.12500000000000 92.906 > 3 10 Nb 0.29310552429992 0.61831700697871 0.37500000000000 92.906 > 3 11 Nb 0.29310552429992 0.61831700697871 0.62500000000000 92.906 > 3 12 Nb 0.29310552429992 0.61831700697871 0.87500000000000 92.906 > 3 13 Nb 0.70689447570008 0.38168299302129 0.12500000000000 92.906 > 4 14 Nb 0.70689447570008 0.38168299302129 0.37500000000000 92.906 > 4 15 Nb 0.70689447570008 0.38168299302129 0.62500000000000 92.906 > 4 16 Nb 0.70689447570008 0.38168299302129 0.87500000000000 92.906 > 4 *17 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 18 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 5 19 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 5 20 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 5 21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 6 22 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 6 23 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 6 24 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 6 *25 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 > 7 26 Pd 0.62898481122136 0.78006383947611 0.25000000000000 106.420 > 7 27 Pd 0.62898481122136 0.78006383947611 0.50000000000000 106.420 > 7 28 Pd 0.62898481122136 0.78006383947611 0.75000000000000 106.420 > 7 29 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 > 8 30 Pd 0.37101518877863 0.21993616052389 0.25000000000000 106.420 > 8 31 Pd 0.37101518877863 0.21993616052389 0.50000000000000 106.420 > 8 32 Pd 0.37101518877863 0.21993616052389 0.75000000000000 106.420 > 8 33 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 > 9 34 Pd 0.12898481122136 0.71993616052389 0.25000000000000 106.420 > 9 35 Pd 0.12898481122136 0.71993616052389 0.50000000000000 106.420 > 9 36 Pd 0.12898481122136 0.71993616052389 0.75000000000000 106.420 > 9 37 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 > 10 38 Pd 0.87101518877864 0.28006383947611 0.25000000000000 106.420 > 10 39 Pd 0.87101518877864 0.28006383947611 0.50000000000000 106.420 > 10 40 Pd 0.87101518877864 0.28006383947611 0.75000000000000 106.420 > 10 *41 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 > 11 42 Se 0.77121401655786 0.00802812314215 0.25000000000000 78.960 > 11 43 Se 0.77121401655786 0.00802812314215 0.50000000000000 78.960 > 11 44 Se 0.77121401655786 0.00802812314215 0.75000000000000 78.960 > 11 45 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 > 12 46 Se 0.22878598344214 0.99197187685785 0.25000000000000 78.960 > 12 47 Se 0.22878598344214 0.99197187685785 0.50000000000000 78.960 > 12 48 Se 0.22878598344214 0.99197187685785 0.75000000000000 78.960 > 12 49 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 > 13 50 Se 0.27121401655786 0.49197187685785 0.25000000000000 78.960 > 13 51 Se 0.27121401655786 0.49197187685785 0.50000000000000 78.960 > 13 52 Se 0.27121401655786 0.49197187685785 0.75000000000000 78.960 > 13 53 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 > 14 54 Se 0.72878598344214 0.50802812314215 0.25000000000000 78.960 > 14 55 Se 0.72878598344214 0.50802812314215 0.50000000000000 78.960 > 14 56 Se 0.72878598344214 0.50802812314215 0.75000000000000 78.960 > 14 *57 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 > 15 58 Se 0.96311427246440 0.84142434047798 0.25000000000000 78.960 > 15 59 Se 0.96311427246440 0.84142434047798 0.50000000000000 78.960 > 15 60 Se 0.96311427246440 0.84142434047798 0.75000000000000 78.960 > 15 61 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 > 16 62 Se 0.03688572753560 0.15857565952202 0.25000000000000 78.960 > 16 63 Se 0.03688572753560 0.15857565952202 0.50000000000000 78.960 > 16 64 Se 0.03688572753560 0.15857565952202 0.75000000000000 78.960 > 16 65 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 > 17 66 Se 0.46311427246440 0.65857565952202 0.25000000000000 78.960 > 17 67 Se 0.46311427246440 0.65857565952202 0.50000000000000 78.960 > 17 68 Se 0.46311427246440 0.65857565952202 0.75000000000000 78.960 > 17 69 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 > 18 70 Se 0.53688572753560 0.34142434047798 0.25000000000000 78.960 > 18 71 Se 0.53688572753560 0.34142434047798 0.50000000000000 78.960 > 18 72 Se 0.53688572753560 0.34142434047798 0.75000000000000 78.960 > 18 *73 Se 0.75872811583883 0.71318976040004 0.12500000000000 78.960 > 19 74 Se 0.75872811583883 0.71318976040004 0.37500000000000 78.960 > 19 75 Se 0.75872811583883 0.71318976040004 0.62500000000000 78.960 > 19 76 Se 0.75872811583883 0.71318976040004 0.87500000000000 78.960 > 19 77 Se 0.24127188416117 0.28681023959996 0.12500000000000 78.960 > 20 78 Se 0.24127188416117 0.28681023959996 0.37500000000000 78.960 > 20 79 Se 0.24127188416117 0.28681023959996 0.62500000000000 78.960 > 20 80 Se 0.24127188416117 0.28681023959996 0.87500000000000 78.960 > 20 81 Se 0.25872811583883 0.78681023959996 0.12500000000000 78.960 > 21 82 Se 0.25872811583883 0.78681023959996 0.37500000000000 78.960 > 21 83 Se 0.25872811583883 0.78681023959996 0.62500000000000 78.960 > 21 84 Se 0.25872811583883 0.78681023959996 0.87500000000000 78.960 > 21 85 Se 0.74127188416117 0.21318976040004 0.12500000000000 78.960 > 22 86 Se 0.74127188416117 0.21318976040004 0.37500000000000 78.960 > 22 87 Se 0.74127188416117 0.21318976040004 0.62500000000000 78.960 > 22 88 Se 0.74127188416117 0.21318976040004 0.87500000000000 78.960 > 22 *89 Se 0.55257382715453 0.87992768013985 0.12500000000000 78.960 > 23 90 Se 0.55257382715453 0.87992768013985 0.37500000000000 78.960 > 23 91 Se 0.55257382715453 0.87992768013985 0.62500000000000 78.960 > 23 92 Se 0.55257382715453 0.87992768013985 0.87500000000000 78.960 > 23 93 Se 0.44742617284547 0.12007231986015 0.12500000000000 78.960 > 24 94 Se 0.44742617284547 0.12007231986015 0.37500000000000 78.960 > 24 95 Se 0.44742617284547 0.12007231986015 0.62500000000000 78.960 > 24 96 Se 0.44742617284547 0.12007231986015 0.87500000000000 78.960 > 24 97 Se 0.05257382715453 0.62007231986015 0.12500000000000 78.960 > 25 98 Se 0.05257382715453 0.62007231986015 0.37500000000000 78.960 > 25 99 Se 0.05257382715453 0.62007231986015 0.62500000000000 78.960 > 25 100 Se 0.05257382715453 0.62007231986015 0.87500000000000 78.960 > 25 101 Se 0.94742617284547 0.37992768013985 0.12500000000000 78.960 > 26 102 Se 0.94742617284547 0.37992768013985 0.37500000000000 78.960 > 26 103 Se 0.94742617284547 0.37992768013985 0.62500000000000 78.960 > 26 104 Se 0.94742617284547 0.37992768013985 0.87500000000000 78.960 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4632365 0.0000000 0.0000000 0.0000000 17.1261119 0.0000000 0.0000000 0.0000000 22.6874688 -------------------------- Born effective charges -------------------------- 1 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 2 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 3 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 4 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 5 Pd -1.9653306 0.0303857 0.0000000 0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 6 Pd -1.9653306 -0.0303857 0.0000000 -0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 7 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 8 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 9 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 10 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 11 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 12 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 13 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 14 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 15 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 16 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 17 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 18 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 19 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 20 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 21 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 22 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 23 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 24 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 25 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 26 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 2.375 Solver_block: 200 / 400 - Time: 2.430 Solver_block: 300 / 400 - Time: 2.424 Solver_block: 400 / 400 - Time: 2.488 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.954 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:35:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:35:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.549191280000000 Atomic positions (fractional): 1 Nb 0.79310552429992 0.88168299302129 0.50000000000000 92.906 2 Nb 0.20689447570008 0.11831700697871 0.50000000000000 92.906 3 Nb 0.29310552429992 0.61831700697871 0.50000000000000 92.906 4 Nb 0.70689447570008 0.38168299302129 0.50000000000000 92.906 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 6 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 7 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 8 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 9 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 10 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 11 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 12 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 13 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 14 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 15 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 16 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 17 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 18 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 19 Se 0.75872811583883 0.71318976040004 0.50000000000000 78.960 20 Se 0.24127188416117 0.28681023959996 0.50000000000000 78.960 21 Se 0.25872811583883 0.78681023959996 0.50000000000000 78.960 22 Se 0.74127188416117 0.21318976040004 0.50000000000000 78.960 23 Se 0.55257382715453 0.87992768013985 0.50000000000000 78.960 24 Se 0.44742617284547 0.12007231986015 0.50000000000000 78.960 25 Se 0.05257382715453 0.62007231986015 0.50000000000000 78.960 26 Se 0.94742617284547 0.37992768013985 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196765120000000 Atomic positions (fractional): 1 Nb 0.79310552429992 0.88168299302129 0.12500000000000 92.906 > 1 2 Nb 0.79310552429992 0.88168299302129 0.37500000000000 92.906 > 1 3 Nb 0.79310552429992 0.88168299302129 0.62500000000000 92.906 > 1 4 Nb 0.79310552429992 0.88168299302129 0.87500000000000 92.906 > 1 5 Nb 0.20689447570008 0.11831700697871 0.12500000000000 92.906 > 5 6 Nb 0.20689447570008 0.11831700697871 0.37500000000000 92.906 > 5 7 Nb 0.20689447570008 0.11831700697871 0.62500000000000 92.906 > 5 8 Nb 0.20689447570008 0.11831700697871 0.87500000000000 92.906 > 5 9 Nb 0.29310552429992 0.61831700697871 0.12500000000000 92.906 > 9 10 Nb 0.29310552429992 0.61831700697871 0.37500000000000 92.906 > 9 11 Nb 0.29310552429992 0.61831700697871 0.62500000000000 92.906 > 9 12 Nb 0.29310552429992 0.61831700697871 0.87500000000000 92.906 > 9 13 Nb 0.70689447570008 0.38168299302129 0.12500000000000 92.906 > 13 14 Nb 0.70689447570008 0.38168299302129 0.37500000000000 92.906 > 13 15 Nb 0.70689447570008 0.38168299302129 0.62500000000000 92.906 > 13 16 Nb 0.70689447570008 0.38168299302129 0.87500000000000 92.906 > 13 17 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 17 18 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 17 19 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 17 20 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 17 21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 21 22 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 21 23 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 21 24 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 21 25 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 > 25 26 Pd 0.62898481122136 0.78006383947611 0.25000000000000 106.420 > 25 27 Pd 0.62898481122136 0.78006383947611 0.50000000000000 106.420 > 25 28 Pd 0.62898481122136 0.78006383947611 0.75000000000000 106.420 > 25 29 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 > 29 30 Pd 0.37101518877863 0.21993616052389 0.25000000000000 106.420 > 29 31 Pd 0.37101518877863 0.21993616052389 0.50000000000000 106.420 > 29 32 Pd 0.37101518877863 0.21993616052389 0.75000000000000 106.420 > 29 33 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 > 33 34 Pd 0.12898481122136 0.71993616052389 0.25000000000000 106.420 > 33 35 Pd 0.12898481122136 0.71993616052389 0.50000000000000 106.420 > 33 36 Pd 0.12898481122136 0.71993616052389 0.75000000000000 106.420 > 33 37 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 > 37 38 Pd 0.87101518877864 0.28006383947611 0.25000000000000 106.420 > 37 39 Pd 0.87101518877864 0.28006383947611 0.50000000000000 106.420 > 37 40 Pd 0.87101518877864 0.28006383947611 0.75000000000000 106.420 > 37 41 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 > 41 42 Se 0.77121401655786 0.00802812314215 0.25000000000000 78.960 > 41 43 Se 0.77121401655786 0.00802812314215 0.50000000000000 78.960 > 41 44 Se 0.77121401655786 0.00802812314215 0.75000000000000 78.960 > 41 45 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 > 45 46 Se 0.22878598344214 0.99197187685785 0.25000000000000 78.960 > 45 47 Se 0.22878598344214 0.99197187685785 0.50000000000000 78.960 > 45 48 Se 0.22878598344214 0.99197187685785 0.75000000000000 78.960 > 45 49 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 > 49 50 Se 0.27121401655786 0.49197187685785 0.25000000000000 78.960 > 49 51 Se 0.27121401655786 0.49197187685785 0.50000000000000 78.960 > 49 52 Se 0.27121401655786 0.49197187685785 0.75000000000000 78.960 > 49 53 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 > 53 54 Se 0.72878598344214 0.50802812314215 0.25000000000000 78.960 > 53 55 Se 0.72878598344214 0.50802812314215 0.50000000000000 78.960 > 53 56 Se 0.72878598344214 0.50802812314215 0.75000000000000 78.960 > 53 57 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 > 57 58 Se 0.96311427246440 0.84142434047798 0.25000000000000 78.960 > 57 59 Se 0.96311427246440 0.84142434047798 0.50000000000000 78.960 > 57 60 Se 0.96311427246440 0.84142434047798 0.75000000000000 78.960 > 57 61 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 > 61 62 Se 0.03688572753560 0.15857565952202 0.25000000000000 78.960 > 61 63 Se 0.03688572753560 0.15857565952202 0.50000000000000 78.960 > 61 64 Se 0.03688572753560 0.15857565952202 0.75000000000000 78.960 > 61 65 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 > 65 66 Se 0.46311427246440 0.65857565952202 0.25000000000000 78.960 > 65 67 Se 0.46311427246440 0.65857565952202 0.50000000000000 78.960 > 65 68 Se 0.46311427246440 0.65857565952202 0.75000000000000 78.960 > 65 69 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 > 69 70 Se 0.53688572753560 0.34142434047798 0.25000000000000 78.960 > 69 71 Se 0.53688572753560 0.34142434047798 0.50000000000000 78.960 > 69 72 Se 0.53688572753560 0.34142434047798 0.75000000000000 78.960 > 69 73 Se 0.75872811583883 0.71318976040004 0.12500000000000 78.960 > 73 74 Se 0.75872811583883 0.71318976040004 0.37500000000000 78.960 > 73 75 Se 0.75872811583883 0.71318976040004 0.62500000000000 78.960 > 73 76 Se 0.75872811583883 0.71318976040004 0.87500000000000 78.960 > 73 77 Se 0.24127188416117 0.28681023959996 0.12500000000000 78.960 > 77 78 Se 0.24127188416117 0.28681023959996 0.37500000000000 78.960 > 77 79 Se 0.24127188416117 0.28681023959996 0.62500000000000 78.960 > 77 80 Se 0.24127188416117 0.28681023959996 0.87500000000000 78.960 > 77 81 Se 0.25872811583883 0.78681023959996 0.12500000000000 78.960 > 81 82 Se 0.25872811583883 0.78681023959996 0.37500000000000 78.960 > 81 83 Se 0.25872811583883 0.78681023959996 0.62500000000000 78.960 > 81 84 Se 0.25872811583883 0.78681023959996 0.87500000000000 78.960 > 81 85 Se 0.74127188416117 0.21318976040004 0.12500000000000 78.960 > 85 86 Se 0.74127188416117 0.21318976040004 0.37500000000000 78.960 > 85 87 Se 0.74127188416117 0.21318976040004 0.62500000000000 78.960 > 85 88 Se 0.74127188416117 0.21318976040004 0.87500000000000 78.960 > 85 89 Se 0.55257382715453 0.87992768013985 0.12500000000000 78.960 > 89 90 Se 0.55257382715453 0.87992768013985 0.37500000000000 78.960 > 89 91 Se 0.55257382715453 0.87992768013985 0.62500000000000 78.960 > 89 92 Se 0.55257382715453 0.87992768013985 0.87500000000000 78.960 > 89 93 Se 0.44742617284547 0.12007231986015 0.12500000000000 78.960 > 93 94 Se 0.44742617284547 0.12007231986015 0.37500000000000 78.960 > 93 95 Se 0.44742617284547 0.12007231986015 0.62500000000000 78.960 > 93 96 Se 0.44742617284547 0.12007231986015 0.87500000000000 78.960 > 93 97 Se 0.05257382715453 0.62007231986015 0.12500000000000 78.960 > 97 98 Se 0.05257382715453 0.62007231986015 0.37500000000000 78.960 > 97 99 Se 0.05257382715453 0.62007231986015 0.62500000000000 78.960 > 97 100 Se 0.05257382715453 0.62007231986015 0.87500000000000 78.960 > 97 101 Se 0.94742617284547 0.37992768013985 0.12500000000000 78.960 > 101 102 Se 0.94742617284547 0.37992768013985 0.37500000000000 78.960 > 101 103 Se 0.94742617284547 0.37992768013985 0.62500000000000 78.960 > 101 104 Se 0.94742617284547 0.37992768013985 0.87500000000000 78.960 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.4632365 0.0000000 0.0000000 0.0000000 17.1261119 0.0000000 0.0000000 0.0000000 22.6874688 -------------------------- Born effective charges -------------------------- 1 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 2 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 3 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 4 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 5 Pd -1.9653306 0.0303857 0.0000000 0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 6 Pd -1.9653306 -0.0303857 0.0000000 -0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 7 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 8 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 9 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 10 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 11 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 12 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 13 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 14 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 15 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 16 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 17 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 18 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 19 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 20 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 21 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 22 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 23 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 24 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 25 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 26 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 41, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 09:35:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:35:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.549191280000000 Atomic positions (fractional): 1 Nb 0.79310552429992 0.88168299302129 0.50000000000000 92.906 2 Nb 0.20689447570008 0.11831700697871 0.50000000000000 92.906 3 Nb 0.29310552429992 0.61831700697871 0.50000000000000 92.906 4 Nb 0.70689447570008 0.38168299302129 0.50000000000000 92.906 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 6 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 7 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 8 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 9 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 10 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 11 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 12 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 13 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 14 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 15 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 16 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 17 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 18 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 19 Se 0.75872811583883 0.71318976040004 0.50000000000000 78.960 20 Se 0.24127188416117 0.28681023959996 0.50000000000000 78.960 21 Se 0.25872811583883 0.78681023959996 0.50000000000000 78.960 22 Se 0.74127188416117 0.21318976040004 0.50000000000000 78.960 23 Se 0.55257382715453 0.87992768013985 0.50000000000000 78.960 24 Se 0.44742617284547 0.12007231986015 0.50000000000000 78.960 25 Se 0.05257382715453 0.62007231986015 0.50000000000000 78.960 26 Se 0.94742617284547 0.37992768013985 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.686163450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.056065790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.196765120000000 Atomic positions (fractional): 1 Nb 0.79310552429992 0.88168299302129 0.12500000000000 92.906 > 1 2 Nb 0.79310552429992 0.88168299302129 0.37500000000000 92.906 > 1 3 Nb 0.79310552429992 0.88168299302129 0.62500000000000 92.906 > 1 4 Nb 0.79310552429992 0.88168299302129 0.87500000000000 92.906 > 1 5 Nb 0.20689447570008 0.11831700697871 0.12500000000000 92.906 > 5 6 Nb 0.20689447570008 0.11831700697871 0.37500000000000 92.906 > 5 7 Nb 0.20689447570008 0.11831700697871 0.62500000000000 92.906 > 5 8 Nb 0.20689447570008 0.11831700697871 0.87500000000000 92.906 > 5 9 Nb 0.29310552429992 0.61831700697871 0.12500000000000 92.906 > 9 10 Nb 0.29310552429992 0.61831700697871 0.37500000000000 92.906 > 9 11 Nb 0.29310552429992 0.61831700697871 0.62500000000000 92.906 > 9 12 Nb 0.29310552429992 0.61831700697871 0.87500000000000 92.906 > 9 13 Nb 0.70689447570008 0.38168299302129 0.12500000000000 92.906 > 13 14 Nb 0.70689447570008 0.38168299302129 0.37500000000000 92.906 > 13 15 Nb 0.70689447570008 0.38168299302129 0.62500000000000 92.906 > 13 16 Nb 0.70689447570008 0.38168299302129 0.87500000000000 92.906 > 13 17 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 17 18 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 17 19 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 17 20 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 17 21 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 21 22 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 21 23 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 21 24 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 21 25 Pd 0.62898481122136 0.78006383947611 0.00000000000000 106.420 > 25 26 Pd 0.62898481122136 0.78006383947611 0.25000000000000 106.420 > 25 27 Pd 0.62898481122136 0.78006383947611 0.50000000000000 106.420 > 25 28 Pd 0.62898481122136 0.78006383947611 0.75000000000000 106.420 > 25 29 Pd 0.37101518877863 0.21993616052389 0.00000000000000 106.420 > 29 30 Pd 0.37101518877863 0.21993616052389 0.25000000000000 106.420 > 29 31 Pd 0.37101518877863 0.21993616052389 0.50000000000000 106.420 > 29 32 Pd 0.37101518877863 0.21993616052389 0.75000000000000 106.420 > 29 33 Pd 0.12898481122136 0.71993616052389 0.00000000000000 106.420 > 33 34 Pd 0.12898481122136 0.71993616052389 0.25000000000000 106.420 > 33 35 Pd 0.12898481122136 0.71993616052389 0.50000000000000 106.420 > 33 36 Pd 0.12898481122136 0.71993616052389 0.75000000000000 106.420 > 33 37 Pd 0.87101518877864 0.28006383947611 0.00000000000000 106.420 > 37 38 Pd 0.87101518877864 0.28006383947611 0.25000000000000 106.420 > 37 39 Pd 0.87101518877864 0.28006383947611 0.50000000000000 106.420 > 37 40 Pd 0.87101518877864 0.28006383947611 0.75000000000000 106.420 > 37 41 Se 0.77121401655786 0.00802812314215 0.00000000000000 78.960 > 41 42 Se 0.77121401655786 0.00802812314215 0.25000000000000 78.960 > 41 43 Se 0.77121401655786 0.00802812314215 0.50000000000000 78.960 > 41 44 Se 0.77121401655786 0.00802812314215 0.75000000000000 78.960 > 41 45 Se 0.22878598344214 0.99197187685785 0.00000000000000 78.960 > 45 46 Se 0.22878598344214 0.99197187685785 0.25000000000000 78.960 > 45 47 Se 0.22878598344214 0.99197187685785 0.50000000000000 78.960 > 45 48 Se 0.22878598344214 0.99197187685785 0.75000000000000 78.960 > 45 49 Se 0.27121401655786 0.49197187685785 0.00000000000000 78.960 > 49 50 Se 0.27121401655786 0.49197187685785 0.25000000000000 78.960 > 49 51 Se 0.27121401655786 0.49197187685785 0.50000000000000 78.960 > 49 52 Se 0.27121401655786 0.49197187685785 0.75000000000000 78.960 > 49 53 Se 0.72878598344214 0.50802812314215 0.00000000000000 78.960 > 53 54 Se 0.72878598344214 0.50802812314215 0.25000000000000 78.960 > 53 55 Se 0.72878598344214 0.50802812314215 0.50000000000000 78.960 > 53 56 Se 0.72878598344214 0.50802812314215 0.75000000000000 78.960 > 53 57 Se 0.96311427246440 0.84142434047798 0.00000000000000 78.960 > 57 58 Se 0.96311427246440 0.84142434047798 0.25000000000000 78.960 > 57 59 Se 0.96311427246440 0.84142434047798 0.50000000000000 78.960 > 57 60 Se 0.96311427246440 0.84142434047798 0.75000000000000 78.960 > 57 61 Se 0.03688572753560 0.15857565952202 0.00000000000000 78.960 > 61 62 Se 0.03688572753560 0.15857565952202 0.25000000000000 78.960 > 61 63 Se 0.03688572753560 0.15857565952202 0.50000000000000 78.960 > 61 64 Se 0.03688572753560 0.15857565952202 0.75000000000000 78.960 > 61 65 Se 0.46311427246440 0.65857565952202 0.00000000000000 78.960 > 65 66 Se 0.46311427246440 0.65857565952202 0.25000000000000 78.960 > 65 67 Se 0.46311427246440 0.65857565952202 0.50000000000000 78.960 > 65 68 Se 0.46311427246440 0.65857565952202 0.75000000000000 78.960 > 65 69 Se 0.53688572753560 0.34142434047798 0.00000000000000 78.960 > 69 70 Se 0.53688572753560 0.34142434047798 0.25000000000000 78.960 > 69 71 Se 0.53688572753560 0.34142434047798 0.50000000000000 78.960 > 69 72 Se 0.53688572753560 0.34142434047798 0.75000000000000 78.960 > 69 73 Se 0.75872811583883 0.71318976040004 0.12500000000000 78.960 > 73 74 Se 0.75872811583883 0.71318976040004 0.37500000000000 78.960 > 73 75 Se 0.75872811583883 0.71318976040004 0.62500000000000 78.960 > 73 76 Se 0.75872811583883 0.71318976040004 0.87500000000000 78.960 > 73 77 Se 0.24127188416117 0.28681023959996 0.12500000000000 78.960 > 77 78 Se 0.24127188416117 0.28681023959996 0.37500000000000 78.960 > 77 79 Se 0.24127188416117 0.28681023959996 0.62500000000000 78.960 > 77 80 Se 0.24127188416117 0.28681023959996 0.87500000000000 78.960 > 77 81 Se 0.25872811583883 0.78681023959996 0.12500000000000 78.960 > 81 82 Se 0.25872811583883 0.78681023959996 0.37500000000000 78.960 > 81 83 Se 0.25872811583883 0.78681023959996 0.62500000000000 78.960 > 81 84 Se 0.25872811583883 0.78681023959996 0.87500000000000 78.960 > 81 85 Se 0.74127188416117 0.21318976040004 0.12500000000000 78.960 > 85 86 Se 0.74127188416117 0.21318976040004 0.37500000000000 78.960 > 85 87 Se 0.74127188416117 0.21318976040004 0.62500000000000 78.960 > 85 88 Se 0.74127188416117 0.21318976040004 0.87500000000000 78.960 > 85 89 Se 0.55257382715453 0.87992768013985 0.12500000000000 78.960 > 89 90 Se 0.55257382715453 0.87992768013985 0.37500000000000 78.960 > 89 91 Se 0.55257382715453 0.87992768013985 0.62500000000000 78.960 > 89 92 Se 0.55257382715453 0.87992768013985 0.87500000000000 78.960 > 89 93 Se 0.44742617284547 0.12007231986015 0.12500000000000 78.960 > 93 94 Se 0.44742617284547 0.12007231986015 0.37500000000000 78.960 > 93 95 Se 0.44742617284547 0.12007231986015 0.62500000000000 78.960 > 93 96 Se 0.44742617284547 0.12007231986015 0.87500000000000 78.960 > 93 97 Se 0.05257382715453 0.62007231986015 0.12500000000000 78.960 > 97 98 Se 0.05257382715453 0.62007231986015 0.37500000000000 78.960 > 97 99 Se 0.05257382715453 0.62007231986015 0.62500000000000 78.960 > 97 100 Se 0.05257382715453 0.62007231986015 0.87500000000000 78.960 > 97 101 Se 0.94742617284547 0.37992768013985 0.12500000000000 78.960 > 101 102 Se 0.94742617284547 0.37992768013985 0.37500000000000 78.960 > 101 103 Se 0.94742617284547 0.37992768013985 0.62500000000000 78.960 > 101 104 Se 0.94742617284547 0.37992768013985 0.87500000000000 78.960 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.4632365 0.0000000 0.0000000 0.0000000 17.1261119 0.0000000 0.0000000 0.0000000 22.6874688 -------------------------- Born effective charges -------------------------- 1 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 2 Nb 2.1882932 1.4947467 0.0000000 1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 3 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 4 Nb 2.1882932 -1.4947467 0.0000000 -1.4219915 2.1861499 0.0000000 0.0000000 0.0000000 4.8630798 5 Pd -1.9653306 0.0303857 0.0000000 0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 6 Pd -1.9653306 -0.0303857 0.0000000 -0.4713047 -0.7118352 0.0000000 0.0000000 0.0000000 -1.9260492 7 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 8 Pd -0.9018976 -0.0873488 0.0000000 -0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 9 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 10 Pd -0.9018976 0.0873488 0.0000000 0.2456335 -0.7991496 0.0000000 0.0000000 0.0000000 0.5909978 11 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 12 Se -0.2114965 -0.2525761 0.0000000 -0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 13 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 14 Se -0.2114965 0.2525761 0.0000000 0.7621060 -0.7647183 0.0000000 0.0000000 0.0000000 -1.5902359 15 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 16 Se 0.2541641 -0.0181518 0.0000000 0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 17 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 18 Se 0.2541641 0.0181518 0.0000000 -0.5102437 -0.1107555 0.0000000 0.0000000 0.0000000 -0.7503336 19 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 20 Se 0.5628206 -0.4711148 0.0000000 -0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 21 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 22 Se 0.5628206 0.4711148 0.0000000 0.3132168 0.0074035 0.0000000 0.0000000 0.0000000 -1.1698276 23 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 24 Se -0.9092183 0.1900386 0.0000000 -0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 25 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 26 Se -0.9092183 -0.1900386 0.0000000 0.2991575 -0.1630124 0.0000000 0.0000000 0.0000000 -0.9806559 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 14 ] 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: 0.50, Number of G-points: 307, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 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 0.513 ( 0.000 0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 7.007 ( 0.000 0.000 0.000) 0.000 7.020 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.044 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.375 ( 0.000 0.000 0.000) 0.000 7.383 ( 0.000 0.000 0.000) 0.000 7.414 ( 0.000 0.000 0.000) 0.000 7.447 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 0.000) 0.000 7.511 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.868 ( 0.000 0.000 0.000) 0.000 8.351 ( 0.000 0.000 0.000) 0.000 8.423 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 12.895 0.000 0.000) 12.895 0.352 ( 20.744 0.000 0.000) 20.744 0.420 ( 22.018 0.000 0.000) 22.018 0.588 ( 7.199 0.000 0.000) 7.199 0.823 ( -5.829 0.000 0.000) 5.829 0.985 ( 8.327 0.000 0.000) 8.327 0.996 ( -3.203 0.000 0.000) 3.203 1.305 ( -3.080 0.000 0.000) 3.080 1.356 ( 6.173 0.000 0.000) 6.173 1.545 ( -9.714 0.000 0.000) 9.714 1.615 ( -18.025 0.000 0.000) 18.025 1.750 ( -4.420 0.000 0.000) 4.420 1.755 ( 0.130 0.000 0.000) 0.130 1.756 ( 0.184 0.000 0.000) 0.184 2.243 ( 4.172 0.000 0.000) 4.172 2.256 ( 12.003 0.000 0.000) 12.003 2.264 ( -1.307 0.000 0.000) 1.307 2.291 ( -0.898 0.000 0.000) 0.898 2.358 ( 3.061 0.000 0.000) 3.061 2.481 ( -0.933 0.000 0.000) 0.933 2.695 ( -2.059 0.000 0.000) 2.059 2.886 ( -5.432 0.000 0.000) 5.432 3.102 ( 3.902 0.000 0.000) 3.902 3.173 ( 4.014 0.000 0.000) 4.014 3.535 ( -3.038 0.000 0.000) 3.038 3.698 ( -7.695 0.000 0.000) 7.695 4.309 ( 0.586 0.000 0.000) 0.586 4.330 ( 0.118 0.000 0.000) 0.118 4.402 ( 3.308 0.000 0.000) 3.308 4.440 ( -0.232 0.000 0.000) 0.232 4.450 ( -0.513 0.000 0.000) 0.513 4.533 ( -0.826 0.000 0.000) 0.826 4.571 ( 3.254 0.000 0.000) 3.254 4.605 ( 1.131 0.000 0.000) 1.131 4.678 ( 2.133 0.000 0.000) 2.133 4.931 ( 1.059 0.000 0.000) 1.059 4.999 ( -3.814 0.000 0.000) 3.814 5.061 ( -4.009 0.000 0.000) 4.009 5.080 ( 0.018 0.000 0.000) 0.018 5.086 ( -0.090 0.000 0.000) 0.090 5.103 ( 0.131 0.000 0.000) 0.131 5.109 ( -0.027 0.000 0.000) 0.027 5.213 ( 2.559 0.000 0.000) 2.559 5.258 ( 1.589 0.000 0.000) 1.589 5.277 ( -0.217 0.000 0.000) 0.217 5.350 ( -0.799 0.000 0.000) 0.799 5.520 ( 0.303 0.000 0.000) 0.303 5.567 ( -0.862 0.000 0.000) 0.862 6.068 ( 0.194 0.000 0.000) 0.194 6.082 ( -0.121 0.000 0.000) 0.121 6.691 ( -0.055 0.000 0.000) 0.055 6.727 ( -0.734 0.000 0.000) 0.734 7.007 ( -0.604 0.000 0.000) 0.604 7.015 ( 0.787 0.000 0.000) 0.787 7.036 ( -0.939 0.000 0.000) 0.939 7.046 ( 0.159 0.000 0.000) 0.159 7.056 ( 1.362 0.000 0.000) 1.362 7.068 ( 0.565 0.000 0.000) 0.565 7.203 ( -0.518 0.000 0.000) 0.518 7.222 ( -0.917 0.000 0.000) 0.917 7.380 ( 0.479 0.000 0.000) 0.479 7.388 ( 0.515 0.000 0.000) 0.515 7.412 ( -0.139 0.000 0.000) 0.139 7.421 ( -1.152 0.000 0.000) 1.152 7.481 ( 1.673 0.000 0.000) 1.673 7.506 ( 0.145 0.000 0.000) 0.145 7.507 ( 0.586 0.000 0.000) 0.586 7.512 ( 0.015 0.000 0.000) 0.015 7.802 ( 0.314 0.000 0.000) 0.314 7.860 ( -1.028 0.000 0.000) 1.028 8.406 ( -1.004 0.000 0.000) 1.004 8.416 ( -0.653 0.000 0.000) 0.653 8.501 ( 1.463 0.000 0.000) 1.463 8.527 ( 0.177 0.000 0.000) 0.177 8.639 ( 1.074 0.000 0.000) 1.074 8.760 ( -1.825 0.000 0.000) 1.825 8.795 ( 1.532 0.000 0.000) 1.532 8.896 ( -0.982 0.000 0.000) 0.982 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 11.672 0.000 0.000) 11.672 0.677 ( -9.459 0.000 0.000) 9.459 0.747 ( 8.969 0.000 0.000) 8.969 0.755 ( 20.568 0.000 0.000) 20.568 0.809 ( 18.196 0.000 0.000) 18.196 0.900 ( -6.934 0.000 0.000) 6.934 1.132 ( 3.577 0.000 0.000) 3.577 1.171 ( -12.190 0.000 0.000) 12.190 1.288 ( -12.954 0.000 0.000) 12.954 1.340 ( -9.276 0.000 0.000) 9.276 1.499 ( 8.257 0.000 0.000) 8.257 1.645 ( -6.897 0.000 0.000) 6.897 1.758 ( 0.124 0.000 0.000) 0.124 1.758 ( 0.060 0.000 0.000) 0.060 2.255 ( 0.289 0.000 0.000) 0.289 2.270 ( -1.126 0.000 0.000) 1.126 2.333 ( 4.855 0.000 0.000) 4.855 2.387 ( 0.925 0.000 0.000) 0.925 2.412 ( 2.672 0.000 0.000) 2.672 2.455 ( -1.867 0.000 0.000) 1.867 2.688 ( 2.556 0.000 0.000) 2.556 2.775 ( -5.799 0.000 0.000) 5.799 3.211 ( 6.875 0.000 0.000) 6.875 3.255 ( 3.260 0.000 0.000) 3.260 3.469 ( -2.875 0.000 0.000) 2.875 3.523 ( -9.001 0.000 0.000) 9.001 4.322 ( 0.651 0.000 0.000) 0.651 4.330 ( -0.166 0.000 0.000) 0.166 4.437 ( -0.061 0.000 0.000) 0.061 4.440 ( -0.450 0.000 0.000) 0.450 4.472 ( 3.281 0.000 0.000) 3.281 4.513 ( -1.342 0.000 0.000) 1.342 4.609 ( 1.061 0.000 0.000) 1.061 4.620 ( 0.100 0.000 0.000) 0.100 4.765 ( 6.587 0.000 0.000) 6.587 4.895 ( -6.766 0.000 0.000) 6.766 4.957 ( 1.704 0.000 0.000) 1.704 4.998 ( -2.731 0.000 0.000) 2.731 5.081 ( 0.096 0.000 0.000) 0.096 5.083 ( -0.140 0.000 0.000) 0.140 5.106 ( 0.129 0.000 0.000) 0.129 5.108 ( -0.066 0.000 0.000) 0.066 5.250 ( 1.447 0.000 0.000) 1.447 5.269 ( -0.660 0.000 0.000) 0.660 5.293 ( 2.029 0.000 0.000) 2.029 5.328 ( -1.579 0.000 0.000) 1.579 5.529 ( 0.742 0.000 0.000) 0.742 5.547 ( -1.101 0.000 0.000) 1.101 6.073 ( 0.317 0.000 0.000) 0.317 6.079 ( -0.254 0.000 0.000) 0.254 6.694 ( 0.523 0.000 0.000) 0.523 6.709 ( -0.986 0.000 0.000) 0.986 7.003 ( 0.244 0.000 0.000) 0.244 7.016 ( -1.030 0.000 0.000) 1.030 7.033 ( 0.950 0.000 0.000) 0.950 7.046 ( -0.306 0.000 0.000) 0.306 7.076 ( 0.650 0.000 0.000) 0.650 7.078 ( 0.336 0.000 0.000) 0.336 7.196 ( -0.075 0.000 0.000) 0.075 7.203 ( -0.841 0.000 0.000) 0.841 7.391 ( 0.674 0.000 0.000) 0.674 7.399 ( 0.564 0.000 0.000) 0.564 7.404 ( -0.746 0.000 0.000) 0.746 7.408 ( -0.361 0.000 0.000) 0.361 7.506 ( 0.961 0.000 0.000) 0.961 7.509 ( 0.160 0.000 0.000) 0.160 7.511 ( -0.061 0.000 0.000) 0.061 7.515 ( 0.077 0.000 0.000) 0.077 7.814 ( 0.958 0.000 0.000) 0.958 7.836 ( -1.380 0.000 0.000) 1.380 8.396 ( -0.027 0.000 0.000) 0.027 8.403 ( -0.669 0.000 0.000) 0.669 8.522 ( 0.750 0.000 0.000) 0.750 8.529 ( -0.063 0.000 0.000) 0.063 8.670 ( 2.189 0.000 0.000) 2.189 8.717 ( -2.619 0.000 0.000) 2.619 8.831 ( 2.128 0.000 0.000) 2.128 8.869 ( -1.825 0.000 0.000) 1.825 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 10.254 0.000) 10.254 0.393 ( 0.000 15.114 0.000) 15.114 0.434 ( 0.000 -6.756 0.000) 6.756 0.533 ( 0.000 10.054 0.000) 10.054 0.905 ( 0.000 7.090 0.000) 7.090 0.918 ( 0.000 3.034 0.000) 3.034 0.990 ( 0.000 -2.834 0.000) 2.834 1.167 ( 0.000 -9.005 0.000) 9.005 1.387 ( 0.000 2.502 0.000) 2.502 1.511 ( 0.000 -9.298 0.000) 9.298 1.718 ( 0.000 2.971 0.000) 2.971 1.755 ( 0.000 0.090 0.000) 0.090 1.755 ( 0.000 0.082 0.000) 0.082 1.861 ( 0.000 -9.571 0.000) 9.571 2.179 ( 0.000 14.162 0.000) 14.162 2.274 ( 0.000 -0.005 0.000) 0.005 2.289 ( 0.000 -0.960 0.000) 0.960 2.301 ( 0.000 4.500 0.000) 4.500 2.378 ( 0.000 3.941 0.000) 3.941 2.457 ( 0.000 -2.830 0.000) 2.830 2.623 ( 0.000 -6.054 0.000) 6.054 2.671 ( 0.000 -12.336 0.000) 12.336 3.208 ( 0.000 4.858 0.000) 4.858 3.241 ( 0.000 4.613 0.000) 4.613 3.577 ( 0.000 3.006 0.000) 3.006 3.703 ( 0.000 -5.926 0.000) 5.926 4.309 ( 0.000 0.475 0.000) 0.475 4.321 ( 0.000 -0.539 0.000) 0.539 4.446 ( 0.000 0.275 0.000) 0.275 4.453 ( 0.000 -0.258 0.000) 0.258 4.453 ( 0.000 2.138 0.000) 2.138 4.508 ( 0.000 -2.314 0.000) 2.314 4.539 ( 0.000 -0.174 0.000) 0.174 4.542 ( 0.000 -0.950 0.000) 0.950 4.766 ( 0.000 5.728 0.000) 5.728 4.875 ( 0.000 -3.868 0.000) 3.868 5.061 ( 0.000 1.850 0.000) 1.850 5.083 ( 0.000 0.348 0.000) 0.348 5.094 ( 0.000 -0.549 0.000) 0.549 5.095 ( 0.000 0.565 0.000) 0.565 5.099 ( 0.000 -1.315 0.000) 1.315 5.106 ( 0.000 -0.343 0.000) 0.343 5.174 ( 0.000 0.518 0.000) 0.518 5.198 ( 0.000 -1.619 0.000) 1.619 5.314 ( 0.000 2.076 0.000) 2.076 5.354 ( 0.000 -1.378 0.000) 1.378 5.536 ( 0.000 1.437 0.000) 1.437 5.565 ( 0.000 -0.947 0.000) 0.947 6.068 ( 0.000 0.194 0.000) 0.194 6.077 ( 0.000 -0.515 0.000) 0.515 6.704 ( 0.000 0.797 0.000) 0.797 6.716 ( 0.000 -0.127 0.000) 0.127 7.016 ( 0.000 -0.019 0.000) 0.019 7.018 ( 0.000 0.845 0.000) 0.845 7.029 ( 0.000 -1.057 0.000) 1.057 7.037 ( 0.000 -0.640 0.000) 0.640 7.059 ( 0.000 0.019 0.000) 0.019 7.059 ( 0.000 0.017 0.000) 0.017 7.212 ( 0.000 0.315 0.000) 0.315 7.223 ( 0.000 -0.602 0.000) 0.602 7.387 ( 0.000 1.158 0.000) 1.158 7.392 ( 0.000 0.695 0.000) 0.695 7.407 ( 0.000 -0.570 0.000) 0.570 7.422 ( 0.000 -1.810 0.000) 1.810 7.473 ( 0.000 1.713 0.000) 1.713 7.500 ( 0.000 -0.504 0.000) 0.504 7.506 ( 0.000 0.130 0.000) 0.130 7.510 ( 0.000 -0.151 0.000) 0.151 7.821 ( 0.000 1.283 0.000) 1.283 7.852 ( 0.000 -1.285 0.000) 1.285 8.372 ( 0.000 1.792 0.000) 1.792 8.422 ( 0.000 -2.453 0.000) 2.453 8.513 ( 0.000 1.151 0.000) 1.151 8.526 ( 0.000 -0.114 0.000) 0.114 8.647 ( 0.000 1.703 0.000) 1.703 8.704 ( 0.000 -3.242 0.000) 3.242 8.844 ( 0.000 2.520 0.000) 2.520 8.889 ( 0.000 -1.420 0.000) 1.420 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 9.105 7.210 0.000) 11.614 0.410 ( 6.290 15.787 0.000) 16.994 0.505 ( 6.613 -6.471 0.000) 9.252 0.680 ( 12.151 0.295 0.000) 12.154 0.875 ( -4.253 3.827 0.000) 5.722 0.959 ( -3.384 -3.139 0.000) 4.616 0.997 ( 7.626 4.098 0.000) 8.657 1.131 ( -4.088 -6.935 0.000) 8.050 1.405 ( 0.424 -1.690 0.000) 1.743 1.405 ( -9.075 -4.436 0.000) 10.101 1.694 ( -0.891 8.719 0.000) 8.765 1.754 ( -0.019 0.072 0.000) 0.075 1.757 ( 0.038 -0.075 0.000) 0.084 1.916 ( 2.405 -5.205 0.000) 5.733 2.095 ( -4.167 7.210 0.000) 8.328 2.270 ( -0.074 0.936 0.000) 0.939 2.295 ( 0.186 -0.747 0.000) 0.770 2.332 ( -1.371 -5.307 0.000) 5.481 2.384 ( 0.740 2.701 0.000) 2.801 2.450 ( -0.706 -2.611 0.000) 2.705 2.623 ( 3.669 0.005 0.000) 3.669 2.742 ( 4.442 -7.700 0.000) 8.889 3.227 ( 1.827 3.506 0.000) 3.954 3.239 ( -0.312 4.603 0.000) 4.614 3.539 ( -3.521 1.999 0.000) 4.049 3.638 ( -6.272 -4.951 0.000) 7.990 4.314 ( 0.488 0.395 0.000) 0.628 4.324 ( 0.257 -0.438 0.000) 0.508 4.443 ( -0.326 0.206 0.000) 0.386 4.448 ( -0.463 -0.213 0.000) 0.509 4.452 ( 0.790 2.693 0.000) 2.806 4.505 ( -0.852 -2.261 0.000) 2.416 4.557 ( 2.424 0.141 0.000) 2.428 4.579 ( 3.424 -1.092 0.000) 3.593 4.772 ( 0.593 5.350 0.000) 5.383 4.877 ( -0.065 -3.942 0.000) 3.942 5.027 ( -3.052 1.459 0.000) 3.383 5.051 ( -3.531 -0.763 0.000) 3.613 5.084 ( 0.099 0.395 0.000) 0.407 5.093 ( -0.112 0.495 0.000) 0.507 5.096 ( 0.145 -0.485 0.000) 0.506 5.105 ( -0.083 -0.374 0.000) 0.383 5.211 ( 2.426 0.026 0.000) 2.426 5.223 ( 1.929 -1.263 0.000) 2.306 5.314 ( 0.057 1.861 0.000) 1.862 5.345 ( -0.666 -0.798 0.000) 1.040 5.534 ( -0.216 1.073 0.000) 1.095 5.557 ( -0.779 -0.840 0.000) 1.145 6.066 ( -0.091 0.052 0.000) 0.105 6.075 ( -0.178 -0.579 0.000) 0.605 6.704 ( 0.033 0.950 0.000) 0.951 6.720 ( -0.002 -0.398 0.000) 0.398 7.016 ( 0.035 0.722 0.000) 0.723 7.024 ( 0.596 0.705 0.000) 0.923 7.036 ( 0.332 -0.475 0.000) 0.579 7.040 ( 0.278 -0.543 0.000) 0.610 7.052 ( -0.448 -0.601 0.000) 0.750 7.054 ( -0.088 -0.343 0.000) 0.354 7.206 ( -0.527 0.299 0.000) 0.606 7.216 ( -0.712 -0.466 0.000) 0.851 7.392 ( 0.537 1.144 0.000) 1.263 7.394 ( 0.276 0.516 0.000) 0.586 7.407 ( -0.045 -0.480 0.000) 0.483 7.420 ( -0.217 -0.865 0.000) 0.892 7.481 ( 0.813 0.841 0.000) 1.170 7.504 ( 0.295 -0.643 0.000) 0.707 7.507 ( 0.120 0.108 0.000) 0.161 7.510 ( 0.053 -0.121 0.000) 0.132 7.818 ( -0.065 1.217 0.000) 1.218 7.846 ( -0.613 -1.119 0.000) 1.276 8.388 ( 0.869 0.381 0.000) 0.948 8.411 ( -0.692 -1.166 0.000) 1.356 8.513 ( 0.196 0.868 0.000) 0.890 8.529 ( 0.008 -0.326 0.000) 0.326 8.657 ( 0.985 1.598 0.000) 1.878 8.707 ( 0.183 -2.790 0.000) 2.796 8.841 ( -0.228 2.266 0.000) 2.277 8.881 ( -0.788 -1.293 0.000) 1.515 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 9.094 3.744 0.000) 9.834 0.617 ( 2.099 -4.149 0.000) 4.650 0.628 ( 14.758 1.867 0.000) 14.876 0.796 ( -1.515 3.268 0.000) 3.602 0.862 ( -3.043 -16.268 0.000) 16.550 0.867 ( -5.942 -2.728 0.000) 6.539 1.011 ( 4.203 7.590 0.000) 8.676 1.167 ( 1.918 -6.157 0.000) 6.448 1.238 ( -4.037 5.730 0.000) 7.010 1.347 ( -6.569 -2.600 0.000) 7.065 1.736 ( 5.452 15.077 0.000) 16.033 1.755 ( 0.077 -0.091 0.000) 0.120 1.756 ( -0.073 -0.185 0.000) 0.199 1.859 ( -6.597 13.395 0.000) 14.931 2.124 ( 5.603 -12.394 0.000) 13.602 2.244 ( -6.483 -13.063 0.000) 14.583 2.276 ( 0.654 1.514 0.000) 1.650 2.290 ( -0.692 0.787 0.000) 1.048 2.405 ( 1.412 -0.014 0.000) 1.412 2.431 ( -1.280 -1.809 0.000) 2.216 2.732 ( 5.796 3.721 0.000) 6.888 2.792 ( -0.017 -0.835 0.000) 0.836 3.245 ( 1.324 1.757 0.000) 2.200 3.259 ( 0.835 0.185 0.000) 0.856 3.479 ( -1.877 1.150 0.000) 2.201 3.511 ( -5.624 -1.199 0.000) 5.751 4.324 ( 0.464 0.165 0.000) 0.493 4.328 ( 0.055 -0.163 0.000) 0.172 4.437 ( -0.175 0.049 0.000) 0.182 4.439 ( -0.371 -0.102 0.000) 0.385 4.469 ( 0.866 -0.021 0.000) 0.866 4.486 ( -1.023 -1.577 0.000) 1.880 4.617 ( 3.277 1.425 0.000) 3.574 4.640 ( 1.645 0.014 0.000) 1.645 4.793 ( 2.185 2.292 0.000) 3.166 4.852 ( -2.973 -2.793 0.000) 4.079 4.981 ( -0.924 1.131 0.000) 1.460 4.995 ( -2.122 -0.266 0.000) 2.138 5.087 ( 0.183 0.482 0.000) 0.516 5.090 ( -0.193 0.534 0.000) 0.568 5.099 ( 0.202 -0.519 0.000) 0.556 5.103 ( -0.162 -0.451 0.000) 0.479 5.246 ( 1.143 -0.188 0.000) 1.158 5.250 ( 0.684 -0.719 0.000) 0.992 5.319 ( 0.489 1.211 0.000) 1.306 5.332 ( -0.788 0.027 0.000) 0.789 5.532 ( 0.155 0.274 0.000) 0.315 5.541 ( -0.771 -0.458 0.000) 0.896 6.066 ( 0.127 -0.287 0.000) 0.314 6.070 ( -0.270 -0.561 0.000) 0.622 6.707 ( 0.262 0.778 0.000) 0.821 6.714 ( -0.467 0.166 0.000) 0.496 7.018 ( 0.278 1.289 0.000) 1.318 7.028 ( -0.736 1.022 0.000) 1.259 7.037 ( 0.615 0.303 0.000) 0.686 7.043 ( -0.014 -0.210 0.000) 0.210 7.055 ( 0.386 -1.736 0.000) 1.779 7.057 ( 0.171 -1.383 0.000) 1.394 7.198 ( -0.210 0.163 0.000) 0.266 7.202 ( -0.602 -0.154 0.000) 0.622 7.400 ( 0.303 0.138 0.000) 0.333 7.404 ( 0.644 0.954 0.000) 1.151 7.405 ( -0.174 -0.228 0.000) 0.287 7.414 ( -0.433 0.349 0.000) 0.556 7.498 ( 0.773 -0.264 0.000) 0.817 7.506 ( -0.122 -0.715 0.000) 0.725 7.510 ( 0.109 0.043 0.000) 0.118 7.511 ( -0.004 -0.046 0.000) 0.046 7.821 ( 0.401 0.562 0.000) 0.691 7.832 ( -0.746 -0.367 0.000) 0.832 8.397 ( 0.273 0.211 0.000) 0.345 8.402 ( -0.327 -0.144 0.000) 0.357 8.519 ( 0.348 0.006 0.000) 0.348 8.525 ( -0.309 -0.406 0.000) 0.510 8.681 ( 1.392 0.852 0.000) 1.632 8.703 ( -0.785 -1.021 0.000) 1.287 8.843 ( 0.618 0.898 0.000) 1.090 8.862 ( -1.165 -0.639 0.000) 1.328 ======================= Grid point 15 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 0.000 16.738) 16.738 0.301 ( 0.000 0.000 16.472) 16.472 0.749 ( 0.000 0.000 32.738) 32.738 0.936 ( 0.000 0.000 31.459) 31.459 0.951 ( 0.000 0.000 9.212) 9.212 1.193 ( 0.000 0.000 26.015) 26.015 1.218 ( 0.000 0.000 13.917) 13.917 1.315 ( 0.000 0.000 2.869) 2.869 1.341 ( 0.000 0.000 3.763) 3.763 1.588 ( 0.000 0.000 -3.846) 3.846 1.767 ( 0.000 0.000 -2.658) 2.658 1.785 ( 0.000 0.000 3.995) 3.995 1.802 ( 0.000 0.000 1.426) 1.426 1.984 ( 0.000 0.000 6.537) 6.537 2.004 ( 0.000 0.000 -0.551) 0.551 2.151 ( 0.000 0.000 -0.627) 0.627 2.462 ( 0.000 0.000 13.687) 13.687 2.473 ( 0.000 0.000 10.826) 10.826 2.476 ( 0.000 0.000 15.505) 15.505 2.698 ( 0.000 0.000 6.234) 6.234 2.737 ( 0.000 0.000 6.931) 6.931 2.984 ( 0.000 0.000 5.131) 5.131 3.035 ( 0.000 0.000 -1.263) 1.263 3.115 ( 0.000 0.000 -1.444) 1.444 3.524 ( 0.000 0.000 -3.637) 3.637 3.753 ( 0.000 0.000 -1.889) 1.889 4.333 ( 0.000 0.000 -3.594) 3.594 4.387 ( 0.000 0.000 7.402) 7.402 4.393 ( 0.000 0.000 5.787) 5.787 4.484 ( 0.000 0.000 -3.539) 3.539 4.500 ( 0.000 0.000 2.706) 2.706 4.509 ( 0.000 0.000 -0.949) 0.949 4.520 ( 0.000 0.000 4.706) 4.706 4.556 ( 0.000 0.000 -2.817) 2.817 4.638 ( 0.000 0.000 -1.437) 1.437 4.852 ( 0.000 0.000 -3.825) 3.825 5.000 ( 0.000 0.000 -2.846) 2.846 5.067 ( 0.000 0.000 -2.519) 2.519 5.138 ( 0.000 0.000 1.803) 1.803 5.177 ( 0.000 0.000 1.455) 1.455 5.183 ( 0.000 0.000 5.797) 5.797 5.197 ( 0.000 0.000 5.216) 5.216 5.211 ( 0.000 0.000 8.938) 8.938 5.250 ( 0.000 0.000 5.397) 5.397 5.285 ( 0.000 0.000 1.354) 1.354 5.370 ( 0.000 0.000 1.673) 1.673 5.517 ( 0.000 0.000 0.177) 0.177 5.576 ( 0.000 0.000 0.292) 0.292 6.052 ( 0.000 0.000 -1.373) 1.373 6.067 ( 0.000 0.000 -1.586) 1.586 6.580 ( 0.000 0.000 -8.525) 8.525 6.597 ( 0.000 0.000 -8.960) 8.960 6.918 ( 0.000 0.000 -7.648) 7.648 6.946 ( 0.000 0.000 -8.518) 8.518 7.003 ( 0.000 0.000 -3.084) 3.084 7.004 ( 0.000 0.000 -2.859) 2.859 7.122 ( 0.000 0.000 8.100) 8.100 7.181 ( 0.000 0.000 6.889) 6.889 7.269 ( 0.000 0.000 -0.776) 0.776 7.321 ( 0.000 0.000 -2.112) 2.112 7.352 ( 0.000 0.000 -0.568) 0.568 7.377 ( 0.000 0.000 -0.246) 0.246 7.410 ( 0.000 0.000 -2.973) 2.973 7.417 ( 0.000 0.000 -2.668) 2.668 7.430 ( 0.000 0.000 2.485) 2.485 7.470 ( 0.000 0.000 -2.773) 2.773 7.543 ( 0.000 0.000 4.097) 4.097 7.711 ( 0.000 0.000 5.307) 5.307 7.797 ( 0.000 0.000 -0.259) 0.259 7.871 ( 0.000 0.000 0.344) 0.344 8.333 ( 0.000 0.000 -1.634) 1.634 8.403 ( 0.000 0.000 -1.965) 1.965 8.463 ( 0.000 0.000 -1.607) 1.607 8.495 ( 0.000 0.000 -3.221) 3.221 8.581 ( 0.000 0.000 -4.377) 4.377 8.720 ( 0.000 0.000 -5.652) 5.652 8.729 ( 0.000 0.000 -4.848) 4.848 8.852 ( 0.000 0.000 -5.133) 5.133 ======================= Grid point 16 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 12.711 0.000 10.483) 16.476 0.497 ( 18.220 0.000 8.960) 20.304 0.793 ( 4.497 0.000 30.666) 30.994 0.963 ( 4.563 0.000 25.128) 25.539 1.046 ( 7.193 0.000 12.056) 14.038 1.120 ( -6.069 0.000 21.635) 22.470 1.206 ( -2.982 0.000 16.213) 16.485 1.323 ( -2.085 0.000 5.785) 6.149 1.380 ( 6.431 0.000 3.025) 7.107 1.510 ( -7.716 0.000 -1.652) 7.891 1.591 ( -15.412 0.000 -0.146) 15.413 1.765 ( -3.429 0.000 2.850) 4.459 1.786 ( -0.214 0.000 2.986) 2.994 1.842 ( -4.173 0.000 4.224) 5.938 2.191 ( 3.904 0.000 -1.051) 4.043 2.233 ( 10.535 0.000 0.672) 10.557 2.436 ( -1.149 0.000 14.209) 14.255 2.467 ( -0.954 0.000 15.250) 15.280 2.507 ( 2.171 0.000 9.724) 9.963 2.664 ( -2.643 0.000 9.165) 9.538 2.713 ( -0.965 0.000 6.530) 6.601 2.937 ( -4.476 0.000 6.250) 7.687 3.080 ( 4.341 0.000 -1.518) 4.599 3.154 ( 3.749 0.000 -1.677) 4.107 3.498 ( -2.621 0.000 -3.286) 4.203 3.676 ( -7.729 0.000 -1.989) 7.981 4.368 ( 3.483 0.000 -3.153) 4.699 4.391 ( 0.256 0.000 7.104) 7.109 4.395 ( 0.173 0.000 5.843) 5.846 4.495 ( -0.211 0.000 0.940) 0.964 4.497 ( -0.975 0.000 0.860) 1.300 4.507 ( 0.539 0.000 2.238) 2.302 4.527 ( 1.612 0.000 -1.846) 2.450 4.568 ( 0.808 0.000 -2.904) 3.014 4.652 ( 2.086 0.000 -1.430) 2.529 4.868 ( 1.532 0.000 -3.584) 3.898 4.961 ( -4.006 0.000 -3.149) 5.095 5.021 ( -3.722 0.000 -2.511) 4.490 5.155 ( 1.018 0.000 4.137) 4.261 5.179 ( 0.448 0.000 3.387) 3.417 5.184 ( 0.027 0.000 5.803) 5.803 5.207 ( -0.418 0.000 8.651) 8.661 5.223 ( 2.119 0.000 2.908) 3.598 5.267 ( 1.491 0.000 3.757) 4.043 5.285 ( -0.119 0.000 1.547) 1.552 5.361 ( -0.926 0.000 1.586) 1.836 5.519 ( 0.215 0.000 0.075) 0.227 5.567 ( -0.934 0.000 0.215) 0.959 6.054 ( 0.171 0.000 -1.397) 1.407 6.066 ( -0.104 0.000 -1.568) 1.571 6.579 ( -0.058 0.000 -8.475) 8.475 6.594 ( -0.301 0.000 -9.082) 9.087 6.915 ( -0.245 0.000 -7.660) 7.664 6.930 ( -0.927 0.000 -8.057) 8.110 7.005 ( 0.112 0.000 -3.118) 3.120 7.013 ( 0.421 0.000 -3.702) 3.726 7.137 ( 1.387 0.000 8.142) 8.259 7.182 ( 0.072 0.000 6.973) 6.974 7.263 ( -0.593 0.000 -0.289) 0.660 7.294 ( -2.135 0.000 0.340) 2.162 7.352 ( 0.151 0.000 -1.366) 1.375 7.388 ( 0.947 0.000 0.293) 0.991 7.389 ( -1.059 0.000 -2.439) 2.659 7.426 ( -0.224 0.000 1.664) 1.679 7.447 ( 1.650 0.000 -2.276) 2.811 7.476 ( 0.572 0.000 -2.781) 2.839 7.545 ( 0.211 0.000 4.158) 4.163 7.625 ( -4.761 0.000 8.689) 9.908 7.800 ( 0.446 0.000 -0.121) 0.462 7.862 ( -0.920 0.000 0.307) 0.969 8.359 ( 1.118 0.000 -2.963) 3.167 8.397 ( -0.631 0.000 -1.934) 2.034 8.477 ( 1.187 0.000 -2.017) 2.340 8.498 ( 0.309 0.000 -2.983) 2.999 8.589 ( 0.872 0.000 -4.665) 4.746 8.702 ( -1.778 0.000 -5.603) 5.878 8.744 ( 1.471 0.000 -4.916) 5.131 8.843 ( -0.990 0.000 -5.154) 5.248 ======================= Grid point 17 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 15.419 0.000 6.498) 16.732 0.835 ( 13.526 0.000 5.570) 14.628 0.910 ( 7.805 0.000 24.526) 25.738 0.993 ( -5.062 0.000 18.390) 19.074 1.089 ( 8.246 0.000 24.672) 26.014 1.098 ( -7.584 0.000 12.551) 14.665 1.168 ( 1.917 0.000 6.366) 6.648 1.245 ( -6.898 0.000 15.275) 16.760 1.288 ( -12.422 0.000 1.076) 12.468 1.344 ( -8.260 0.000 1.758) 8.445 1.525 ( 8.241 0.000 3.360) 8.900 1.669 ( -6.679 0.000 3.177) 7.396 1.787 ( 0.252 0.000 2.892) 2.903 1.798 ( -1.097 0.000 3.393) 3.566 2.277 ( 4.700 0.000 -1.132) 4.834 2.333 ( 0.044 0.000 -0.511) 0.513 2.428 ( 0.272 0.000 14.904) 14.907 2.444 ( -1.306 0.000 14.882) 14.940 2.552 ( 2.711 0.000 7.955) 8.404 2.608 ( -3.212 0.000 7.187) 7.872 2.745 ( 4.300 0.000 9.134) 10.095 2.841 ( -5.366 0.000 8.119) 9.732 3.189 ( 6.452 0.000 -1.889) 6.723 3.229 ( 2.914 0.000 -2.254) 3.684 3.443 ( -2.144 0.000 -2.332) 3.167 3.504 ( -8.826 0.000 -1.703) 8.988 4.395 ( 0.203 0.000 6.387) 6.390 4.397 ( 0.050 0.000 5.895) 5.896 4.437 ( 3.082 0.000 -2.516) 3.979 4.475 ( -1.332 0.000 -1.447) 1.967 4.496 ( 0.250 0.000 3.439) 3.448 4.503 ( -0.402 0.000 4.738) 4.755 4.557 ( 1.242 0.000 -4.452) 4.622 4.574 ( -0.359 0.000 -3.585) 3.603 4.732 ( 6.094 0.000 -2.463) 6.573 4.857 ( -6.663 0.000 -3.164) 7.377 4.905 ( 2.332 0.000 -3.108) 3.886 4.955 ( -3.112 0.000 -2.729) 4.139 5.172 ( 0.819 0.000 5.806) 5.864 5.183 ( -0.226 0.000 5.725) 5.729 5.188 ( 0.394 0.000 5.696) 5.709 5.197 ( -0.614 0.000 7.797) 7.821 5.260 ( 1.528 0.000 2.126) 2.618 5.279 ( -0.589 0.000 1.919) 2.007 5.300 ( 1.967 0.000 2.020) 2.820 5.336 ( -1.729 0.000 1.487) 2.280 5.527 ( 0.721 0.000 -0.045) 0.723 5.546 ( -1.180 0.000 0.040) 1.181 6.058 ( 0.284 0.000 -1.452) 1.479 6.063 ( -0.222 0.000 -1.517) 1.534 6.580 ( 0.214 0.000 -8.551) 8.554 6.586 ( -0.455 0.000 -8.874) 8.885 6.913 ( 0.094 0.000 -7.918) 7.919 6.918 ( -0.431 0.000 -8.223) 8.234 7.009 ( 0.258 0.000 -3.485) 3.495 7.014 ( -0.228 0.000 -3.626) 3.633 7.165 ( 1.339 0.000 8.336) 8.443 7.180 ( -0.324 0.000 7.775) 7.782 7.253 ( -0.265 0.000 0.340) 0.431 7.261 ( -1.189 0.000 1.102) 1.621 7.359 ( 0.596 0.000 -2.072) 2.156 7.372 ( -0.779 0.000 -2.274) 2.404 7.406 ( 0.823 0.000 0.929) 1.241 7.418 ( -0.565 0.000 1.523) 1.625 7.474 ( 1.090 0.000 -2.622) 2.839 7.484 ( 0.038 0.000 -2.744) 2.744 7.552 ( 0.584 0.000 4.530) 4.567 7.570 ( -1.593 0.000 5.943) 6.153 7.815 ( 1.105 0.000 0.183) 1.121 7.839 ( -1.388 0.000 0.359) 1.434 8.371 ( 0.501 0.000 -2.147) 2.205 8.383 ( -0.733 0.000 -1.887) 2.025 8.496 ( 0.710 0.000 -2.428) 2.529 8.502 ( 0.001 0.000 -2.631) 2.631 8.616 ( 2.018 0.000 -5.166) 5.546 8.660 ( -2.527 0.000 -5.463) 6.019 8.779 ( 2.065 0.000 -5.051) 5.457 8.816 ( -1.803 0.000 -5.144) 5.450 ======================= Grid point 20 (10/48) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 11.224 9.138) 14.473 0.555 ( 0.000 10.852 8.541) 13.810 0.768 ( 0.000 -0.277 22.357) 22.359 0.860 ( 0.000 -5.975 28.110) 28.738 0.972 ( 0.000 6.625 14.563) 16.000 1.169 ( 0.000 -6.099 10.154) 11.845 1.218 ( 0.000 1.532 23.632) 23.682 1.250 ( 0.000 -1.847 14.247) 14.366 1.401 ( 0.000 2.409 2.413) 3.410 1.499 ( 0.000 -6.681 -0.479) 6.698 1.722 ( 0.000 2.515 1.495) 2.926 1.784 ( 0.000 0.069 3.074) 3.075 1.799 ( 0.000 -1.343 2.240) 2.612 1.852 ( 0.000 -8.478 0.650) 8.503 2.163 ( 0.000 10.275 1.071) 10.331 2.253 ( 0.000 3.450 -0.018) 3.450 2.451 ( 0.000 0.789 12.383) 12.408 2.469 ( 0.000 0.664 14.217) 14.233 2.536 ( 0.000 3.053 10.785) 11.209 2.618 ( 0.000 -5.658 2.630) 6.240 2.659 ( 0.000 -3.828 13.546) 14.077 2.718 ( 0.000 -10.825 6.978) 12.879 3.188 ( 0.000 4.639 -1.688) 4.936 3.225 ( 0.000 3.777 -1.203) 3.964 3.550 ( 0.000 3.913 -2.334) 4.556 3.683 ( 0.000 -5.883 -1.781) 6.146 4.386 ( 0.000 -0.025 6.884) 6.884 4.389 ( 0.000 1.664 1.430) 2.194 4.389 ( 0.000 1.667 -0.099) 1.670 4.462 ( 0.000 -2.586 -4.278) 4.999 4.502 ( 0.000 -0.060 -1.730) 1.731 4.505 ( 0.000 -0.653 -0.833) 1.058 4.509 ( 0.000 0.314 3.939) 3.951 4.521 ( 0.000 -0.820 3.634) 3.725 4.727 ( 0.000 5.053 -2.574) 5.671 4.819 ( 0.000 -2.967 -3.482) 4.574 5.021 ( 0.000 1.593 -2.863) 3.277 5.054 ( 0.000 -1.149 -2.664) 2.902 5.137 ( 0.000 0.014 1.599) 1.599 5.148 ( 0.000 -1.144 1.615) 1.979 5.195 ( 0.000 0.091 5.631) 5.632 5.198 ( 0.000 0.168 5.629) 5.632 5.218 ( 0.000 0.373 7.991) 7.999 5.229 ( 0.000 -0.869 6.139) 6.200 5.321 ( 0.000 2.062 1.480) 2.539 5.359 ( 0.000 -1.180 1.358) 1.799 5.536 ( 0.000 1.432 0.174) 1.442 5.566 ( 0.000 -0.979 0.241) 1.008 6.053 ( 0.000 0.160 -1.402) 1.411 6.061 ( 0.000 -0.459 -1.527) 1.595 6.592 ( 0.000 0.726 -8.548) 8.579 6.599 ( 0.000 0.071 -8.791) 8.791 6.910 ( 0.000 -0.354 -7.838) 7.846 6.919 ( 0.000 -1.259 -7.970) 8.069 7.006 ( 0.000 0.233 -3.044) 3.053 7.009 ( 0.000 0.060 -3.149) 3.149 7.141 ( 0.000 1.449 7.807) 7.940 7.171 ( 0.000 -0.941 7.346) 7.406 7.268 ( 0.000 0.202 -0.512) 0.550 7.290 ( 0.000 -1.783 -0.429) 1.834 7.359 ( 0.000 0.773 -1.229) 1.452 7.381 ( 0.000 -0.519 -1.187) 1.295 7.399 ( 0.000 0.100 -0.945) 0.950 7.417 ( 0.000 -0.955 1.424) 1.714 7.442 ( 0.000 1.689 -2.714) 3.196 7.469 ( 0.000 -0.472 -2.761) 2.801 7.561 ( 0.000 1.581 5.677) 5.893 7.619 ( 0.000 -4.041 8.495) 9.407 7.820 ( 0.000 1.460 0.022) 1.461 7.854 ( 0.000 -1.379 0.241) 1.400 8.351 ( 0.000 1.501 -1.861) 2.391 8.388 ( 0.000 -1.504 -2.474) 2.895 8.486 ( 0.000 1.141 -2.351) 2.613 8.497 ( 0.000 0.018 -2.892) 2.892 8.596 ( 0.000 1.509 -4.738) 4.972 8.650 ( 0.000 -3.155 -5.187) 6.071 8.791 ( 0.000 2.553 -5.182) 5.777 8.836 ( 0.000 -1.437 -5.147) 5.344 ======================= Grid point 21 (11/48) ======================= q-point: ( 0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 4.904 12.009 8.952) 15.761 0.690 ( 10.671 3.649 8.882) 14.355 0.810 ( 4.092 -1.446 21.329) 21.766 0.887 ( 2.443 -6.304 25.229) 26.119 1.031 ( 4.643 4.396 11.105) 12.814 1.142 ( -3.602 -4.430 10.540) 11.987 1.188 ( -1.624 3.290 21.786) 22.093 1.239 ( -1.380 -2.235 18.549) 18.734 1.406 ( -4.346 -2.245 0.779) 4.954 1.415 ( -3.997 -3.369 1.853) 5.546 1.687 ( -1.554 8.500 0.730) 8.672 1.778 ( -0.718 -0.133 2.662) 2.760 1.791 ( -0.266 -0.356 2.403) 2.444 1.897 ( 2.312 -4.958 -0.358) 5.482 2.101 ( -3.102 5.958 2.224) 7.076 2.282 ( -0.331 -3.979 -0.069) 3.993 2.443 ( -0.120 1.293 13.848) 13.909 2.477 ( -0.028 -0.027 14.617) 14.617 2.538 ( -0.026 2.013 10.397) 10.590 2.596 ( -1.192 -3.925 5.730) 7.047 2.674 ( 3.367 0.256 10.814) 11.328 2.780 ( 4.398 -7.694 5.607) 10.487 3.205 ( 1.616 3.334 -1.890) 4.159 3.220 ( -0.436 4.101 -1.416) 4.360 3.513 ( -3.373 2.763 -2.226) 4.896 3.619 ( -6.242 -4.854 -1.760) 8.101 4.390 ( 0.355 0.005 6.559) 6.568 4.392 ( 0.282 -0.175 6.065) 6.074 4.407 ( 1.637 2.677 -3.535) 4.727 4.466 ( -0.390 -2.500 -3.007) 3.930 4.498 ( -0.124 0.291 2.432) 2.452 4.506 ( -0.282 -0.417 3.498) 3.534 4.520 ( 1.755 0.516 -1.104) 2.136 4.541 ( 2.463 -1.134 -1.884) 3.302 4.734 ( 0.702 4.778 -2.560) 5.466 4.826 ( 0.464 -3.307 -3.273) 4.676 4.983 ( -3.325 1.450 -3.079) 4.758 5.011 ( -3.505 -0.901 -2.653) 4.487 5.153 ( 1.043 -0.066 3.664) 3.810 5.159 ( 0.803 -0.716 3.295) 3.467 5.199 ( 0.149 0.432 6.246) 6.262 5.205 ( 0.048 -0.203 7.204) 7.207 5.227 ( 1.408 0.373 4.211) 4.455 5.241 ( 1.105 -0.990 4.069) 4.331 5.322 ( 0.142 1.885 1.673) 2.525 5.353 ( -0.531 -0.855 1.488) 1.796 5.533 ( -0.281 1.091 0.092) 1.131 5.557 ( -0.834 -0.872 0.179) 1.220 6.052 ( -0.084 0.036 -1.392) 1.396 6.060 ( -0.153 -0.518 -1.503) 1.597 6.590 ( -0.151 0.698 -8.584) 8.613 6.597 ( -0.245 0.091 -8.934) 8.937 6.913 ( 0.214 -0.089 -8.029) 8.033 6.918 ( 0.015 -0.649 -8.264) 8.290 7.005 ( -0.157 0.079 -3.044) 3.049 7.009 ( -0.047 -0.278 -3.299) 3.311 7.150 ( 0.866 1.060 8.076) 8.191 7.173 ( 0.226 -0.786 7.567) 7.611 7.261 ( -0.563 0.157 -0.037) 0.586 7.277 ( -1.133 -1.106 0.468) 1.651 7.363 ( 0.381 0.908 -1.603) 1.882 7.383 ( 0.142 -0.591 -1.733) 1.837 7.399 ( 0.124 0.617 -0.200) 0.661 7.417 ( -0.099 -0.848 1.414) 1.652 7.450 ( 0.746 0.935 -2.778) 3.025 7.473 ( 0.321 -0.640 -2.749) 2.841 7.559 ( -0.126 1.153 5.400) 5.523 7.593 ( -1.873 -1.902 7.641) 8.094 7.818 ( -0.027 1.299 0.027) 1.299 7.848 ( -0.606 -1.188 0.224) 1.352 8.364 ( 0.873 0.728 -2.111) 2.397 8.386 ( -0.151 -0.962 -2.092) 2.307 8.486 ( 0.122 0.724 -2.533) 2.638 8.499 ( 0.056 -0.234 -2.813) 2.823 8.605 ( 0.885 1.489 -4.894) 5.192 8.653 ( 0.143 -2.683 -5.236) 5.885 8.788 ( -0.198 2.254 -5.150) 5.625 8.828 ( -0.799 -1.300 -5.156) 5.377 ======================= Grid point 22 (12/48) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 12.050 2.321 5.911) 13.621 0.854 ( -4.793 -9.927 6.367) 12.730 0.880 ( 7.548 0.501 21.880) 23.151 0.944 ( 3.965 -3.103 21.409) 21.993 1.045 ( -0.016 4.053 10.657) 11.402 1.112 ( 2.614 0.487 18.811) 18.998 1.165 ( -4.360 -1.127 18.268) 18.815 1.202 ( -5.110 -4.522 7.365) 10.040 1.268 ( -0.399 4.875 7.926) 9.314 1.354 ( -5.425 -1.806 2.625) 6.291 1.716 ( 3.760 9.889 0.441) 10.589 1.761 ( -1.107 1.036 1.293) 1.992 1.799 ( 1.564 3.086 2.875) 4.498 1.869 ( -4.621 8.518 1.465) 9.801 2.119 ( 4.530 -9.000 1.304) 10.160 2.220 ( -5.345 -10.365 0.274) 11.665 2.451 ( 0.785 1.691 14.957) 15.072 2.468 ( -0.854 1.076 15.428) 15.489 2.544 ( 0.980 -0.500 9.860) 9.921 2.570 ( -1.569 -2.159 9.304) 9.680 2.776 ( 5.640 2.766 6.516) 9.051 2.833 ( 0.223 -1.607 5.706) 5.932 3.223 ( 1.065 1.664 -1.873) 2.722 3.234 ( 0.782 0.273 -2.187) 2.339 3.456 ( -1.670 1.389 -1.992) 2.947 3.492 ( -5.682 -1.244 -1.704) 6.060 4.396 ( 0.234 0.054 6.366) 6.371 4.397 ( 0.157 -0.019 6.084) 6.086 4.433 ( 1.008 -0.005 -2.742) 2.921 4.451 ( -0.971 -1.540 -2.474) 3.072 4.496 ( -0.043 0.040 4.549) 4.549 4.499 ( -0.351 -0.225 4.633) 4.651 4.569 ( 2.759 1.324 -3.984) 5.023 4.588 ( 1.278 0.020 -4.360) 4.544 4.760 ( 2.418 2.208 -2.403) 4.062 4.815 ( -2.291 -2.601 -2.719) 4.405 4.931 ( -1.040 1.311 -3.225) 3.634 4.951 ( -2.522 -0.476 -2.908) 3.878 5.169 ( 0.597 -0.143 5.477) 5.512 5.171 ( 0.356 -0.400 5.134) 5.162 5.199 ( -0.066 0.368 6.895) 6.906 5.201 ( -0.310 0.154 7.493) 7.501 5.254 ( 1.045 -0.214 2.045) 2.307 5.259 ( 0.530 -0.726 2.050) 2.238 5.327 ( 0.510 1.265 1.891) 2.331 5.340 ( -0.791 0.069 1.678) 1.856 5.530 ( 0.125 0.292 -0.037) 0.320 5.540 ( -0.839 -0.470 0.017) 0.962 6.052 ( 0.114 -0.264 -1.395) 1.424 6.056 ( -0.236 -0.506 -1.442) 1.547 6.589 ( 0.024 0.520 -8.743) 8.758 6.592 ( -0.278 0.253 -8.924) 8.932 6.917 ( 0.209 0.255 -8.389) 8.395 6.919 ( 0.002 0.057 -8.560) 8.560 7.003 ( 0.013 -0.282 -3.176) 3.189 7.006 ( -0.260 -0.501 -3.258) 3.307 7.168 ( 0.831 0.301 8.425) 8.472 7.176 ( -0.043 -0.356 8.174) 8.182 7.252 ( -0.227 0.084 0.573) 0.622 7.257 ( -0.766 -0.283 0.936) 1.242 7.372 ( 0.544 0.943 -2.140) 2.401 7.381 ( -0.361 0.405 -2.391) 2.452 7.405 ( 0.423 0.012 0.932) 1.024 7.413 ( -0.349 -0.528 1.222) 1.376 7.466 ( 0.794 -0.136 -2.835) 2.947 7.475 ( -0.156 -0.708 -2.769) 2.862 7.559 ( 0.178 0.477 5.137) 5.162 7.567 ( -0.813 -0.260 5.811) 5.873 7.822 ( 0.467 0.538 0.108) 0.721 7.834 ( -0.767 -0.459 0.205) 0.917 8.376 ( 0.463 0.386 -1.916) 2.008 8.383 ( -0.268 -0.118 -1.821) 1.844 8.491 ( 0.325 -0.096 -2.684) 2.705 8.497 ( -0.279 -0.476 -2.711) 2.767 8.627 ( 1.307 0.853 -5.139) 5.371 8.648 ( -0.769 -0.927 -5.275) 5.411 8.790 ( 0.614 0.868 -5.122) 5.231 8.808 ( -1.154 -0.642 -5.151) 5.318 ======================= Grid point 30 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 0.000 20.082) 20.082 0.668 ( 0.000 0.000 19.776) 19.776 1.093 ( 0.000 0.000 14.396) 14.396 1.359 ( 0.000 0.000 6.223) 6.223 1.424 ( 0.000 0.000 8.289) 8.289 1.453 ( 0.000 0.000 22.860) 22.860 1.534 ( 0.000 0.000 -0.296) 0.296 1.548 ( 0.000 0.000 8.131) 8.131 1.560 ( 0.000 0.000 27.050) 27.050 1.761 ( 0.000 0.000 24.153) 24.153 1.791 ( 0.000 0.000 8.926) 8.926 1.902 ( 0.000 0.000 12.687) 12.687 2.008 ( 0.000 0.000 19.402) 19.402 2.063 ( 0.000 0.000 8.694) 8.694 2.145 ( 0.000 0.000 10.509) 10.509 2.192 ( 0.000 0.000 4.806) 4.806 2.629 ( 0.000 0.000 4.304) 4.304 2.730 ( 0.000 0.000 1.759) 1.759 2.764 ( 0.000 0.000 14.284) 14.284 2.848 ( 0.000 0.000 18.454) 18.454 3.013 ( 0.000 0.000 1.021) 1.021 3.071 ( 0.000 0.000 20.544) 20.544 3.089 ( 0.000 0.000 -0.622) 0.622 3.202 ( 0.000 0.000 15.943) 15.943 3.440 ( 0.000 0.000 -4.353) 4.353 3.700 ( 0.000 0.000 -3.330) 3.330 4.250 ( 0.000 0.000 -3.777) 3.777 4.378 ( 0.000 0.000 -6.161) 6.161 4.433 ( 0.000 0.000 -4.060) 4.060 4.458 ( 0.000 0.000 -3.479) 3.479 4.511 ( 0.000 0.000 4.015) 4.015 4.540 ( 0.000 0.000 -2.579) 2.579 4.591 ( 0.000 0.000 8.134) 8.134 4.618 ( 0.000 0.000 5.466) 5.466 4.724 ( 0.000 0.000 9.066) 9.066 4.825 ( 0.000 0.000 2.470) 2.470 4.934 ( 0.000 0.000 -2.939) 2.939 5.008 ( 0.000 0.000 -2.651) 2.651 5.146 ( 0.000 0.000 0.353) 0.353 5.162 ( 0.000 0.000 -1.093) 1.093 5.244 ( 0.000 0.000 0.738) 0.738 5.336 ( 0.000 0.000 2.864) 2.864 5.338 ( 0.000 0.000 6.064) 6.064 5.379 ( 0.000 0.000 5.770) 5.770 5.432 ( 0.000 0.000 10.139) 10.139 5.482 ( 0.000 0.000 9.349) 9.349 5.542 ( 0.000 0.000 3.181) 3.181 5.607 ( 0.000 0.000 3.551) 3.551 6.015 ( 0.000 0.000 -2.224) 2.224 6.023 ( 0.000 0.000 -2.712) 2.712 6.402 ( 0.000 0.000 -8.679) 8.679 6.409 ( 0.000 0.000 -9.269) 9.269 6.745 ( 0.000 0.000 -10.817) 10.817 6.759 ( 0.000 0.000 -7.727) 7.727 6.915 ( 0.000 0.000 -5.371) 5.371 6.923 ( 0.000 0.000 -4.857) 4.857 7.170 ( 0.000 0.000 -6.943) 6.943 7.223 ( 0.000 0.000 -6.711) 6.711 7.228 ( 0.000 0.000 0.551) 0.551 7.233 ( 0.000 0.000 -1.305) 1.305 7.349 ( 0.000 0.000 -1.074) 1.074 7.353 ( 0.000 0.000 -3.021) 3.021 7.358 ( 0.000 0.000 -2.681) 2.681 7.396 ( 0.000 0.000 -1.876) 1.876 7.426 ( 0.000 0.000 4.092) 4.092 7.544 ( 0.000 0.000 7.437) 7.437 7.663 ( 0.000 0.000 7.180) 7.180 7.790 ( 0.000 0.000 -0.291) 0.291 7.836 ( 0.000 0.000 6.583) 6.583 7.886 ( 0.000 0.000 1.389) 1.389 8.295 ( 0.000 0.000 -2.009) 2.009 8.345 ( 0.000 0.000 -3.862) 3.862 8.375 ( 0.000 0.000 -8.951) 8.951 8.421 ( 0.000 0.000 -2.707) 2.707 8.491 ( 0.000 0.000 -3.821) 3.821 8.564 ( 0.000 0.000 -9.096) 9.096 8.598 ( 0.000 0.000 -7.672) 7.672 8.708 ( 0.000 0.000 -8.780) 8.780 ======================= Grid point 31 (14/48) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 5.839 0.000 17.690) 18.629 0.765 ( 11.323 0.000 16.730) 20.201 1.134 ( 4.324 0.000 13.167) 13.859 1.310 ( -5.957 0.000 5.790) 8.307 1.420 ( 0.398 0.000 15.439) 15.444 1.458 ( -4.792 0.000 5.113) 7.007 1.498 ( 0.960 0.000 10.664) 10.707 1.542 ( -2.239 0.000 6.991) 7.341 1.585 ( 3.111 0.000 22.206) 22.423 1.700 ( -6.667 0.000 17.856) 19.060 1.769 ( 0.252 0.000 23.434) 23.435 1.875 ( -2.729 0.000 11.988) 12.294 1.966 ( -3.427 0.000 12.161) 12.635 1.997 ( -1.702 0.000 19.997) 20.069 2.221 ( 3.214 0.000 3.808) 4.983 2.298 ( 7.918 0.000 6.198) 10.056 2.626 ( -0.006 0.000 4.001) 4.001 2.703 ( -2.360 0.000 2.493) 3.433 2.774 ( 0.982 0.000 15.481) 15.513 2.843 ( -0.607 0.000 17.691) 17.701 3.023 ( 1.163 0.000 10.415) 10.479 3.093 ( 2.553 0.000 11.492) 11.772 3.116 ( 2.449 0.000 -0.231) 2.460 3.182 ( -1.753 0.000 15.816) 15.912 3.423 ( -1.685 0.000 -3.741) 4.103 3.628 ( -7.118 0.000 -2.471) 7.534 4.290 ( 3.786 0.000 -4.029) 5.529 4.400 ( 1.897 0.000 -6.542) 6.811 4.422 ( -0.953 0.000 -4.080) 4.190 4.460 ( -0.026 0.000 -3.533) 3.533 4.516 ( 0.703 0.000 3.593) 3.661 4.547 ( 0.707 0.000 -1.529) 1.684 4.588 ( -0.351 0.000 7.352) 7.360 4.613 ( -0.531 0.000 4.875) 4.904 4.723 ( 0.165 0.000 8.421) 8.423 4.840 ( 1.395 0.000 2.108) 2.528 4.894 ( -3.800 0.000 -2.357) 4.472 4.972 ( -3.132 0.000 -1.728) 3.578 5.173 ( 2.580 0.000 -0.087) 2.581 5.185 ( 1.859 0.000 -0.595) 1.952 5.242 ( -0.179 0.000 0.714) 0.736 5.323 ( -1.352 0.000 2.541) 2.878 5.352 ( 1.329 0.000 6.193) 6.334 5.385 ( 0.477 0.000 5.859) 5.878 5.434 ( 0.209 0.000 9.950) 9.952 5.475 ( -0.788 0.000 9.375) 9.409 5.541 ( -0.016 0.000 3.102) 3.102 5.596 ( -1.165 0.000 3.461) 3.652 6.016 ( 0.094 0.000 -2.285) 2.287 6.022 ( -0.034 0.000 -2.661) 2.661 6.402 ( 0.043 0.000 -8.606) 8.606 6.408 ( -0.124 0.000 -9.134) 9.135 6.739 ( -0.439 0.000 -10.327) 10.337 6.751 ( -0.673 0.000 -8.026) 8.055 6.918 ( 0.267 0.000 -5.476) 5.483 6.922 ( -0.104 0.000 -4.895) 4.897 7.171 ( 0.120 0.000 -6.699) 6.700 7.206 ( -1.169 0.000 -5.730) 5.848 7.239 ( 0.964 0.000 0.112) 0.970 7.244 ( 0.725 0.000 -1.844) 1.981 7.338 ( -0.858 0.000 -1.104) 1.398 7.342 ( -0.712 0.000 -2.651) 2.745 7.376 ( 1.312 0.000 -3.167) 3.428 7.404 ( 0.549 0.000 -2.737) 2.792 7.447 ( 2.073 0.000 5.254) 5.648 7.540 ( -0.407 0.000 7.297) 7.309 7.665 ( 0.255 0.000 6.985) 6.989 7.793 ( -3.886 0.000 7.557) 8.498 7.800 ( 0.997 0.000 0.233) 1.024 7.879 ( -0.799 0.000 1.622) 1.808 8.306 ( 0.890 0.000 -2.433) 2.591 8.338 ( -0.494 0.000 -4.113) 4.143 8.389 ( 1.250 0.000 -8.216) 8.310 8.425 ( 0.344 0.000 -3.283) 3.301 8.489 ( -0.102 0.000 -4.145) 4.147 8.549 ( -1.540 0.000 -8.859) 8.992 8.610 ( 1.234 0.000 -7.854) 7.950 8.699 ( -0.976 0.000 -8.750) 8.804 ======================= Grid point 32 (15/48) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 11.206 0.000 12.311) 16.647 1.006 ( 10.250 0.000 11.997) 15.779 1.151 ( -6.880 0.000 6.545) 9.496 1.236 ( 4.851 0.000 10.841) 11.877 1.340 ( -11.673 0.000 7.029) 13.626 1.368 ( -5.466 0.000 8.489) 10.097 1.453 ( 1.288 0.000 13.248) 13.311 1.491 ( -2.538 0.000 10.215) 10.526 1.678 ( 4.346 0.000 20.312) 20.772 1.697 ( 5.556 0.000 21.593) 22.296 1.747 ( -2.794 0.000 25.315) 25.468 1.805 ( -4.866 0.000 11.157) 12.172 1.935 ( -0.237 0.000 14.779) 14.781 1.953 ( -2.109 0.000 18.444) 18.564 2.302 ( 4.794 0.000 3.547) 5.963 2.366 ( -0.843 0.000 3.924) 4.014 2.636 ( 1.024 0.000 3.765) 3.901 2.662 ( -1.775 0.000 3.451) 3.880 2.798 ( 1.551 0.000 17.174) 17.244 2.826 ( -1.241 0.000 17.602) 17.646 3.062 ( 2.867 0.000 18.202) 18.426 3.117 ( -2.616 0.000 16.253) 16.462 3.164 ( 4.222 0.000 1.237) 4.399 3.187 ( 1.797 0.000 -0.093) 1.799 3.394 ( -0.246 0.000 -1.734) 1.751 3.471 ( -8.129 0.000 -0.734) 8.162 4.363 ( 3.264 0.000 -4.395) 5.475 4.402 ( -1.267 0.000 -4.302) 4.485 4.432 ( 1.351 0.000 -5.615) 5.776 4.453 ( -0.802 0.000 -4.083) 4.161 4.542 ( 1.901 0.000 4.154) 4.569 4.568 ( 1.533 0.000 -0.313) 1.565 4.574 ( -1.281 0.000 5.732) 5.873 4.597 ( -1.275 0.000 2.674) 2.963 4.742 ( 2.161 0.000 5.584) 5.988 4.809 ( -4.702 0.000 0.414) 4.720 4.872 ( 1.979 0.000 1.072) 2.250 4.915 ( -2.684 0.000 -0.312) 2.702 5.214 ( 1.453 0.000 0.273) 1.478 5.233 ( 3.120 0.000 0.160) 3.124 5.234 ( -0.741 0.000 0.575) 0.939 5.287 ( -2.476 0.000 1.455) 2.872 5.380 ( 1.310 0.000 6.374) 6.508 5.391 ( 0.034 0.000 6.240) 6.240 5.440 ( 0.481 0.000 9.597) 9.609 5.456 ( -1.132 0.000 9.382) 9.450 5.547 ( 0.746 0.000 3.101) 3.190 5.569 ( -1.480 0.000 3.261) 3.581 6.018 ( 0.180 0.000 -2.403) 2.409 6.021 ( -0.112 0.000 -2.536) 2.539 6.403 ( 0.071 0.000 -8.594) 8.595 6.405 ( -0.136 0.000 -8.827) 8.828 6.734 ( -0.025 0.000 -9.572) 9.572 6.739 ( -0.533 0.000 -8.765) 8.781 6.921 ( 0.008 0.000 -5.048) 5.048 6.921 ( 0.016 0.000 -5.326) 5.326 7.175 ( 0.399 0.000 -6.330) 6.342 7.187 ( -0.840 0.000 -5.943) 6.002 7.256 ( 0.585 0.000 -0.370) 0.692 7.256 ( 0.458 0.000 -0.966) 1.069 7.326 ( -0.324 0.000 -1.875) 1.902 7.329 ( -0.566 0.000 -2.527) 2.590 7.399 ( 0.986 0.000 -3.255) 3.401 7.409 ( -0.062 0.000 -3.113) 3.114 7.491 ( 2.314 0.000 6.552) 6.949 7.526 ( -1.266 0.000 7.114) 7.226 7.678 ( 1.301 0.000 6.999) 7.119 7.721 ( -3.285 0.000 7.746) 8.413 7.826 ( 1.664 0.000 1.175) 2.037 7.857 ( -1.511 0.000 1.660) 2.245 8.320 ( 0.619 0.000 -2.861) 2.927 8.330 ( -0.442 0.000 -3.529) 3.556 8.414 ( 1.272 0.000 -7.052) 7.166 8.428 ( -0.190 0.000 -4.821) 4.825 8.492 ( 0.563 0.000 -5.466) 5.495 8.515 ( -1.789 0.000 -7.764) 7.968 8.640 ( 1.795 0.000 -8.255) 8.448 8.673 ( -1.664 0.000 -8.595) 8.755 ======================= Grid point 35 (16/48) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 6.425 17.242) 18.401 0.796 ( 0.000 7.786 15.528) 17.371 1.033 ( 0.000 -1.794 12.797) 12.922 1.193 ( 0.000 -10.910 9.426) 14.418 1.437 ( 0.000 0.701 9.333) 9.360 1.453 ( 0.000 0.084 15.702) 15.702 1.529 ( 0.000 -0.643 6.605) 6.636 1.533 ( 0.000 -0.232 11.033) 11.036 1.670 ( 0.000 5.258 23.410) 23.994 1.731 ( 0.000 -0.498 24.080) 24.086 1.851 ( 0.000 -2.471 8.839) 9.178 1.889 ( 0.000 -6.089 8.785) 10.689 1.892 ( 0.000 5.855 15.776) 16.827 2.012 ( 0.000 -4.201 18.353) 18.828 2.241 ( 0.000 6.309 7.257) 9.616 2.292 ( 0.000 3.701 4.240) 5.627 2.583 ( 0.000 -2.148 2.677) 3.432 2.642 ( 0.000 -5.933 2.153) 6.312 2.784 ( 0.000 1.670 14.768) 14.862 2.830 ( 0.000 -1.952 15.379) 15.502 2.984 ( 0.000 0.387 16.403) 16.407 3.031 ( 0.000 -2.748 20.782) 20.963 3.156 ( 0.000 4.292 -0.911) 4.387 3.224 ( 0.000 -0.881 2.509) 2.659 3.507 ( 0.000 5.845 -0.931) 5.918 3.641 ( 0.000 -5.037 -2.046) 5.437 4.285 ( 0.000 2.792 -4.898) 5.638 4.350 ( 0.000 -2.501 -6.048) 6.545 4.430 ( 0.000 -0.177 -4.049) 4.052 4.435 ( 0.000 -0.899 -3.923) 4.025 4.518 ( 0.000 0.590 4.590) 4.628 4.533 ( 0.000 -0.651 3.885) 3.939 4.616 ( 0.000 1.037 3.532) 3.682 4.622 ( 0.000 0.221 4.687) 4.692 4.747 ( 0.000 2.122 6.709) 7.037 4.800 ( 0.000 -2.093 3.254) 3.869 4.957 ( 0.000 1.758 -2.716) 3.235 4.994 ( 0.000 -1.269 -2.612) 2.904 5.140 ( 0.000 -0.363 0.104) 0.378 5.143 ( 0.000 -0.805 -0.557) 0.979 5.278 ( 0.000 2.184 1.258) 2.520 5.318 ( 0.000 -1.246 3.003) 3.251 5.345 ( 0.000 0.251 5.234) 5.240 5.359 ( 0.000 -1.072 5.845) 5.943 5.455 ( 0.000 1.299 9.990) 10.074 5.476 ( 0.000 -0.608 9.690) 9.709 5.562 ( 0.000 1.515 3.128) 3.476 5.594 ( 0.000 -1.154 3.378) 3.570 6.014 ( 0.000 0.006 -2.364) 2.364 6.018 ( 0.000 -0.311 -2.640) 2.658 6.412 ( 0.000 0.542 -8.918) 8.934 6.414 ( 0.000 0.279 -9.231) 9.235 6.736 ( 0.000 -0.307 -9.706) 9.711 6.745 ( 0.000 -0.921 -8.232) 8.283 6.920 ( 0.000 0.317 -5.219) 5.228 6.924 ( 0.000 -0.025 -5.002) 5.002 7.173 ( 0.000 0.519 -6.811) 6.830 7.197 ( 0.000 -1.501 -6.528) 6.698 7.239 ( 0.000 0.420 0.031) 0.422 7.239 ( 0.000 0.355 -0.851) 0.922 7.342 ( 0.000 -0.254 -1.630) 1.649 7.345 ( 0.000 -0.479 -2.572) 2.616 7.382 ( 0.000 1.481 -2.770) 3.140 7.402 ( 0.000 -0.062 -2.961) 2.962 7.445 ( 0.000 1.842 5.557) 5.854 7.502 ( 0.000 -2.860 6.657) 7.246 7.703 ( 0.000 2.750 7.049) 7.567 7.764 ( 0.000 -2.406 4.213) 4.851 7.840 ( 0.000 0.858 3.491) 3.595 7.869 ( 0.000 -1.349 1.650) 2.131 8.308 ( 0.000 1.104 -2.255) 2.511 8.334 ( 0.000 -0.959 -3.128) 3.272 8.391 ( 0.000 1.315 -8.284) 8.387 8.417 ( 0.000 -0.645 -5.073) 5.114 8.493 ( 0.000 0.325 -4.326) 4.338 8.516 ( 0.000 -2.035 -6.793) 7.091 8.647 ( 0.000 2.468 -8.592) 8.940 8.692 ( 0.000 -1.434 -8.754) 8.871 ======================= Grid point 36 (17/48) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 2.970 6.791 17.086) 18.624 0.896 ( 8.297 2.198 13.686) 16.155 1.069 ( 2.850 -1.625 10.899) 11.382 1.183 ( -0.537 -6.871 9.949) 12.103 1.423 ( -1.701 -0.138 12.499) 12.615 1.443 ( -1.765 -2.226 8.538) 8.998 1.477 ( -3.434 1.304 11.476) 12.049 1.522 ( -3.560 -2.260 9.156) 10.080 1.689 ( 1.900 4.059 24.715) 25.118 1.741 ( 1.797 2.505 24.869) 25.060 1.805 ( -2.489 3.160 13.007) 13.615 1.875 ( -0.730 3.014 10.029) 10.497 1.939 ( 2.350 -5.123 12.425) 13.643 1.971 ( -2.897 -3.396 13.947) 14.644 2.203 ( -1.873 4.344 8.602) 9.817 2.326 ( 0.162 -2.745 4.887) 5.608 2.608 ( 2.779 0.250 2.923) 4.041 2.658 ( 1.213 -2.988 2.725) 4.222 2.792 ( 0.797 1.478 15.353) 15.445 2.828 ( -0.117 -1.389 15.838) 15.899 3.002 ( 1.894 0.344 17.178) 17.285 3.046 ( 1.801 -2.840 19.121) 19.414 3.169 ( 1.242 3.159 -1.073) 3.560 3.216 ( -0.904 -0.070 2.615) 2.768 3.472 ( -3.279 4.644 -0.876) 5.752 3.582 ( -5.804 -4.059 -1.414) 7.222 4.315 ( 2.705 2.064 -4.829) 5.908 4.368 ( 1.353 -2.402 -5.779) 6.403 4.427 ( 0.112 0.480 -4.293) 4.321 4.444 ( 0.793 -0.941 -4.361) 4.531 4.523 ( 0.623 0.572 4.482) 4.561 4.538 ( 0.506 -0.646 3.912) 3.998 4.609 ( -0.783 0.851 3.437) 3.626 4.616 ( -0.734 0.091 3.977) 4.045 4.749 ( 0.196 2.197 6.138) 6.522 4.804 ( 0.259 -2.455 2.831) 3.756 4.923 ( -2.858 1.830 -1.893) 3.886 4.959 ( -2.981 -1.185 -1.750) 3.654 5.166 ( 2.426 -0.297 -0.274) 2.460 5.171 ( 2.176 -0.637 -0.179) 2.274 5.276 ( -0.340 2.015 1.108) 2.325 5.311 ( -0.869 -1.060 2.212) 2.602 5.353 ( 0.884 0.157 5.959) 6.027 5.365 ( 0.619 -1.021 6.099) 6.215 5.456 ( 0.159 1.219 9.791) 9.868 5.474 ( -0.244 -0.303 9.715) 9.722 5.555 ( -0.574 1.190 2.949) 3.232 5.583 ( -1.084 -1.066 3.267) 3.603 6.013 ( -0.060 -0.054 -2.346) 2.347 6.017 ( -0.063 -0.359 -2.567) 2.593 6.410 ( -0.154 0.433 -8.907) 8.919 6.412 ( -0.180 0.232 -9.103) 9.107 6.735 ( -0.071 -0.094 -9.580) 9.581 6.742 ( -0.219 -0.631 -8.462) 8.488 6.919 ( -0.055 0.071 -5.272) 5.273 6.921 ( -0.248 -0.061 -4.988) 4.994 7.175 ( 0.193 0.533 -6.545) 6.569 7.194 ( -0.291 -0.986 -6.247) 6.331 7.242 ( 0.480 0.385 -0.538) 0.818 7.248 ( 0.575 0.025 -0.647) 0.867 7.339 ( -0.281 0.057 -1.751) 1.775 7.341 ( -0.343 -0.115 -2.613) 2.638 7.387 ( 0.497 0.969 -2.999) 3.190 7.405 ( 0.212 -0.297 -3.111) 3.133 7.460 ( 1.437 1.361 6.153) 6.463 7.506 ( 0.339 -2.387 6.804) 7.219 7.699 ( -0.293 2.364 7.203) 7.587 7.752 ( -1.399 -2.273 6.442) 6.973 7.829 ( -0.649 1.451 1.952) 2.517 7.862 ( -0.706 -1.359 1.565) 2.190 8.316 ( 0.682 0.853 -2.491) 2.720 8.334 ( 0.048 -0.543 -3.182) 3.229 8.395 ( 0.397 0.806 -7.714) 7.766 8.418 ( 0.034 -0.857 -5.412) 5.480 8.494 ( 0.151 0.562 -4.784) 4.819 8.518 ( 0.015 -1.608 -6.884) 7.069 8.645 ( -0.113 2.072 -8.527) 8.776 8.684 ( -0.784 -1.286 -8.729) 8.858 ======================= Grid point 37 (18/48) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 7.788 2.095 13.897) 16.068 1.002 ( -3.601 -8.580 10.577) 14.087 1.126 ( 9.129 6.423 10.436) 15.280 1.235 ( 5.906 -1.993 9.760) 11.581 1.328 ( -8.858 -0.053 8.562) 12.320 1.367 ( -7.486 -0.687 6.589) 9.996 1.431 ( -0.381 -1.229 14.449) 14.506 1.445 ( -2.082 -2.145 15.310) 15.599 1.730 ( 2.417 3.165 25.184) 25.497 1.768 ( -1.214 0.757 26.457) 26.496 1.820 ( 4.046 7.942 12.532) 15.378 1.861 ( -0.918 2.152 9.193) 9.486 1.921 ( -0.333 -1.263 13.542) 13.605 1.957 ( -2.093 1.106 11.227) 11.474 2.205 ( 2.647 -4.158 7.634) 9.087 2.280 ( -4.244 -7.175 6.047) 10.298 2.658 ( 1.832 1.481 3.416) 4.149 2.673 ( 0.164 0.250 3.290) 3.304 2.811 ( 1.067 0.901 16.728) 16.787 2.825 ( -0.357 -0.240 16.976) 16.981 3.056 ( 3.450 0.432 18.253) 18.582 3.086 ( 1.176 -1.864 17.550) 17.688 3.192 ( 0.793 0.534 -1.025) 1.402 3.197 ( -0.598 0.688 1.009) 1.360 3.416 ( -1.395 2.101 -1.160) 2.775 3.460 ( -5.782 -1.256 -0.653) 5.953 4.360 ( 1.597 0.087 -4.207) 4.501 4.377 ( -0.379 -1.437 -4.249) 4.502 4.445 ( 1.499 0.959 -5.150) 5.449 4.459 ( 0.311 -0.090 -5.061) 5.071 4.545 ( 1.703 0.256 4.069) 4.418 4.553 ( 1.078 -0.492 4.081) 4.250 4.588 ( -1.304 0.378 2.291) 2.663 4.593 ( -1.577 -0.204 2.136) 2.664 4.760 ( 1.186 1.430 4.549) 4.914 4.792 ( -1.770 -1.293 2.355) 3.217 4.886 ( -0.307 1.028 0.058) 1.075 4.907 ( -2.173 -0.707 -0.344) 2.311 5.208 ( 1.530 -0.298 0.202) 1.571 5.210 ( 1.609 -0.541 0.249) 1.716 5.268 ( -0.090 1.357 0.864) 1.611 5.286 ( -1.589 -0.257 1.348) 2.100 5.371 ( 0.812 -0.329 6.482) 6.541 5.376 ( 0.313 -0.753 6.507) 6.558 5.460 ( 0.313 1.101 9.544) 9.612 5.468 ( -0.387 0.514 9.702) 9.723 5.548 ( 0.026 0.219 2.682) 2.691 5.560 ( -1.177 -0.704 2.939) 3.244 6.013 ( 0.081 -0.225 -2.330) 2.342 6.015 ( -0.125 -0.367 -2.421) 2.451 6.408 ( -0.062 0.251 -8.878) 8.881 6.409 ( -0.154 0.178 -8.931) 8.934 6.735 ( 0.091 0.109 -9.345) 9.346 6.738 ( -0.213 -0.106 -8.951) 8.954 6.917 ( -0.098 -0.186 -5.075) 5.080 6.918 ( -0.121 -0.214 -5.144) 5.150 7.180 ( 0.376 0.418 -6.172) 6.197 7.188 ( -0.389 -0.103 -6.022) 6.035 7.252 ( 0.460 -0.007 -0.783) 0.908 7.256 ( 0.144 -0.195 -0.690) 0.732 7.335 ( -0.141 0.500 -2.201) 2.261 7.335 ( -0.225 0.409 -2.529) 2.571 7.398 ( 0.585 0.042 -3.275) 3.327 7.405 ( -0.186 -0.433 -3.260) 3.294 7.490 ( 1.469 0.202 7.032) 7.186 7.508 ( -0.348 -1.209 7.128) 7.238 7.699 ( 0.420 1.352 7.645) 7.775 7.719 ( -1.708 -0.357 8.129) 8.314 7.829 ( 0.597 0.413 0.810) 1.088 7.845 ( -0.983 -0.869 1.185) 1.768 8.328 ( 0.504 0.563 -2.761) 2.862 8.334 ( -0.130 0.164 -3.051) 3.059 8.405 ( 0.603 -0.297 -6.763) 6.796 8.415 ( -0.413 -0.985 -6.006) 6.100 8.501 ( 0.602 0.677 -5.871) 5.941 8.513 ( -0.543 -0.287 -6.756) 6.784 8.649 ( 0.578 0.715 -8.495) 8.544 8.665 ( -1.074 -0.651 -8.624) 8.715 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 0.000 0.000 20.231) 20.231 1.075 ( 0.000 0.000 19.928) 19.928 1.443 ( 0.000 0.000 18.127) 18.127 1.510 ( 0.000 0.000 6.389) 6.389 1.583 ( 0.000 0.000 5.232) 5.232 1.649 ( 0.000 0.000 13.817) 13.817 1.649 ( 0.000 0.000 5.768) 5.768 1.692 ( 0.000 0.000 10.266) 10.266 1.909 ( 0.000 0.000 10.226) 10.226 2.030 ( 0.000 0.000 11.916) 11.916 2.125 ( 0.000 0.000 15.383) 15.383 2.290 ( 0.000 0.000 7.818) 7.818 2.405 ( 0.000 0.000 26.628) 26.628 2.444 ( 0.000 0.000 25.961) 25.961 2.487 ( 0.000 0.000 23.727) 23.727 2.501 ( 0.000 0.000 22.920) 22.920 2.695 ( 0.000 0.000 3.970) 3.970 2.799 ( 0.000 0.000 5.798) 5.798 2.935 ( 0.000 0.000 -1.526) 1.526 2.945 ( 0.000 0.000 2.771) 2.771 3.133 ( 0.000 0.000 5.237) 5.237 3.304 ( 0.000 0.000 12.379) 12.379 3.378 ( 0.000 0.000 4.834) 4.834 3.499 ( 0.000 0.000 20.777) 20.777 3.527 ( 0.000 0.000 13.401) 13.401 3.618 ( 0.000 0.000 -4.805) 4.805 4.222 ( 0.000 0.000 1.748) 1.748 4.275 ( 0.000 0.000 -2.673) 2.673 4.342 ( 0.000 0.000 -5.080) 5.080 4.363 ( 0.000 0.000 -5.497) 5.497 4.481 ( 0.000 0.000 -2.924) 2.924 4.520 ( 0.000 0.000 -1.993) 1.993 4.648 ( 0.000 0.000 -3.452) 3.452 4.687 ( 0.000 0.000 -0.757) 0.757 4.914 ( 0.000 0.000 8.925) 8.925 4.939 ( 0.000 0.000 4.134) 4.134 4.966 ( 0.000 0.000 10.100) 10.100 5.016 ( 0.000 0.000 4.633) 4.633 5.162 ( 0.000 0.000 1.663) 1.663 5.174 ( 0.000 0.000 2.558) 2.558 5.261 ( 0.000 0.000 1.423) 1.423 5.389 ( 0.000 0.000 3.087) 3.087 5.403 ( 0.000 0.000 1.235) 1.235 5.446 ( 0.000 0.000 1.797) 1.797 5.603 ( 0.000 0.000 5.873) 5.873 5.643 ( 0.000 0.000 4.976) 4.976 5.650 ( 0.000 0.000 5.689) 5.689 5.715 ( 0.000 0.000 5.549) 5.549 5.967 ( 0.000 0.000 -2.478) 2.478 5.970 ( 0.000 0.000 -1.989) 1.989 6.233 ( 0.000 0.000 -8.059) 8.059 6.243 ( 0.000 0.000 -6.847) 6.847 6.533 ( 0.000 0.000 -9.599) 9.599 6.622 ( 0.000 0.000 -5.561) 5.561 6.815 ( 0.000 0.000 -3.496) 3.496 6.833 ( 0.000 0.000 -3.266) 3.266 7.040 ( 0.000 0.000 -5.031) 5.031 7.095 ( 0.000 0.000 -5.043) 5.043 7.170 ( 0.000 0.000 -4.485) 4.485 7.176 ( 0.000 0.000 -4.605) 4.605 7.276 ( 0.000 0.000 -4.752) 4.752 7.300 ( 0.000 0.000 -3.728) 3.728 7.322 ( 0.000 0.000 -0.791) 0.791 7.346 ( 0.000 0.000 -1.788) 1.788 7.554 ( 0.000 0.000 5.777) 5.777 7.661 ( 0.000 0.000 3.481) 3.481 7.792 ( 0.000 0.000 0.790) 0.790 7.809 ( 0.000 0.000 6.946) 6.946 7.931 ( 0.000 0.000 2.750) 2.750 7.957 ( 0.000 0.000 4.850) 4.850 8.157 ( 0.000 0.000 -12.006) 12.006 8.241 ( 0.000 0.000 -6.574) 6.574 8.251 ( 0.000 0.000 -2.757) 2.757 8.290 ( 0.000 0.000 -10.738) 10.738 8.428 ( 0.000 0.000 -2.540) 2.540 8.447 ( 0.000 0.000 -1.252) 1.252 8.450 ( 0.000 0.000 -6.283) 6.283 8.527 ( 0.000 0.000 -7.950) 7.950 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 2.818 0.000 19.147) 19.353 1.132 ( 7.274 0.000 18.722) 20.085 1.454 ( -5.634 0.000 7.817) 9.636 1.463 ( 2.231 0.000 17.482) 17.624 1.587 ( 0.522 0.000 5.597) 5.622 1.603 ( -2.869 0.000 6.431) 7.042 1.669 ( -2.429 0.000 10.718) 10.990 1.681 ( -0.420 0.000 11.923) 11.930 1.878 ( -1.303 0.000 10.985) 11.062 2.020 ( -1.250 0.000 11.769) 11.835 2.141 ( 1.712 0.000 17.237) 17.322 2.307 ( 0.164 0.000 9.585) 9.586 2.389 ( -0.040 0.000 22.279) 22.279 2.421 ( -0.724 0.000 27.327) 27.336 2.487 ( -1.434 0.000 24.598) 24.640 2.531 ( 1.848 0.000 17.813) 17.909 2.701 ( 0.694 0.000 4.788) 4.838 2.782 ( -1.413 0.000 6.237) 6.395 2.963 ( 2.739 0.000 0.144) 2.743 2.975 ( 2.759 0.000 3.417) 4.392 3.155 ( 2.201 0.000 4.982) 5.447 3.297 ( -1.068 0.000 6.837) 6.920 3.371 ( -0.178 0.000 11.431) 11.432 3.501 ( 0.276 0.000 18.687) 18.689 3.503 ( -2.473 0.000 11.489) 11.752 3.599 ( -2.015 0.000 0.974) 2.238 4.239 ( 1.621 0.000 -0.129) 1.627 4.288 ( 1.381 0.000 -3.364) 3.636 4.331 ( -1.008 0.000 -4.932) 5.034 4.363 ( -0.187 0.000 -5.467) 5.470 4.482 ( 0.307 0.000 -3.004) 3.020 4.535 ( 1.513 0.000 -2.050) 2.548 4.621 ( -2.729 0.000 -4.225) 5.029 4.668 ( -1.932 0.000 -1.158) 2.253 4.908 ( -0.484 0.000 8.964) 8.977 4.928 ( -1.028 0.000 5.417) 5.514 4.971 ( 0.455 0.000 9.599) 9.609 5.004 ( -0.993 0.000 5.697) 5.783 5.184 ( 2.427 0.000 1.653) 2.936 5.196 ( 1.845 0.000 1.952) 2.686 5.260 ( -0.165 0.000 1.464) 1.473 5.369 ( -2.014 0.000 2.779) 3.433 5.419 ( 1.493 0.000 1.392) 2.041 5.450 ( 0.405 0.000 1.680) 1.728 5.603 ( -0.000 0.000 5.810) 5.810 5.634 ( -0.809 0.000 5.207) 5.270 5.652 ( 0.185 0.000 5.681) 5.684 5.703 ( -1.150 0.000 5.543) 5.661 5.968 ( 0.071 0.000 -2.452) 2.454 5.969 ( -0.088 0.000 -2.157) 2.159 6.235 ( 0.177 0.000 -7.895) 7.897 6.244 ( 0.073 0.000 -6.864) 6.865 6.537 ( 0.455 0.000 -9.120) 9.131 6.608 ( -1.349 0.000 -5.876) 6.029 6.819 ( 0.344 0.000 -3.440) 3.458 6.832 ( -0.090 0.000 -3.176) 3.177 7.043 ( 0.361 0.000 -4.981) 4.994 7.086 ( -0.857 0.000 -4.909) 4.984 7.179 ( 0.889 0.000 -4.452) 4.540 7.183 ( 0.661 0.000 -4.663) 4.710 7.269 ( -0.587 0.000 -4.624) 4.662 7.289 ( -1.048 0.000 -3.722) 3.867 7.331 ( 0.894 0.000 -1.109) 1.425 7.351 ( 0.442 0.000 -1.823) 1.875 7.576 ( 2.104 0.000 5.371) 5.768 7.656 ( -0.473 0.000 3.444) 3.476 7.781 ( -0.134 0.000 3.388) 3.391 7.839 ( 2.212 0.000 4.798) 5.283 7.910 ( -2.294 0.000 3.945) 4.564 7.943 ( -1.121 0.000 4.400) 4.541 8.165 ( 0.924 0.000 -11.760) 11.796 8.248 ( 0.649 0.000 -6.502) 6.534 8.249 ( -0.472 0.000 -4.744) 4.768 8.285 ( -0.465 0.000 -9.516) 9.527 8.424 ( -0.303 0.000 -2.538) 2.556 8.438 ( -0.787 0.000 -1.414) 1.619 8.458 ( 0.810 0.000 -6.376) 6.427 8.520 ( -0.762 0.000 -7.775) 7.812 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 6.225 0.000 16.252) 17.403 1.304 ( 7.336 0.000 16.562) 18.114 1.326 ( -4.386 0.000 10.212) 11.114 1.501 ( -8.527 0.000 10.775) 13.741 1.525 ( 3.924 0.000 14.130) 14.665 1.602 ( 0.534 0.000 10.037) 10.051 1.606 ( -3.566 0.000 8.691) 9.394 1.633 ( -2.530 0.000 8.807) 9.163 1.911 ( 3.772 0.000 11.860) 12.445 1.980 ( -3.060 0.000 11.686) 12.080 2.188 ( 3.250 0.000 17.922) 18.215 2.258 ( -3.963 0.000 16.742) 17.205 2.425 ( 1.040 0.000 27.236) 27.256 2.443 ( 4.170 0.000 13.686) 14.307 2.454 ( -1.575 0.000 25.489) 25.537 2.519 ( -2.887 0.000 12.339) 12.672 2.723 ( 1.635 0.000 6.009) 6.228 2.755 ( -1.572 0.000 6.769) 6.949 3.019 ( 2.313 0.000 2.821) 3.648 3.024 ( 1.716 0.000 4.095) 4.440 3.205 ( 2.874 0.000 3.572) 4.585 3.258 ( -2.714 0.000 2.010) 3.377 3.388 ( 2.011 0.000 15.376) 15.507 3.443 ( -3.559 0.000 11.045) 11.604 3.514 ( 1.320 0.000 15.459) 15.516 3.552 ( -2.588 0.000 10.635) 10.945 4.275 ( 1.994 0.000 -3.606) 4.121 4.308 ( -1.500 0.000 -4.798) 5.027 4.322 ( 1.983 0.000 -4.138) 4.589 4.352 ( -1.073 0.000 -4.980) 5.094 4.501 ( 1.993 0.000 -3.842) 4.328 4.557 ( -3.670 0.000 -4.773) 6.021 4.572 ( 2.403 0.000 -1.980) 3.114 4.622 ( -2.760 0.000 -1.757) 3.272 4.902 ( -0.016 0.000 8.612) 8.612 4.909 ( -0.807 0.000 7.444) 7.488 4.979 ( 0.423 0.000 8.619) 8.629 4.988 ( -0.617 0.000 7.385) 7.410 5.228 ( 1.620 0.000 1.537) 2.233 5.246 ( 3.771 0.000 1.661) 4.121 5.252 ( -0.832 0.000 1.520) 1.733 5.317 ( -3.488 0.000 2.097) 4.069 5.447 ( 1.197 0.000 1.513) 1.929 5.457 ( 0.119 0.000 1.521) 1.525 5.605 ( 0.277 0.000 5.717) 5.724 5.616 ( -0.912 0.000 5.536) 5.611 5.659 ( 0.680 0.000 5.713) 5.753 5.678 ( -1.307 0.000 5.613) 5.764 5.968 ( 0.039 0.000 -2.370) 2.370 5.969 ( 0.010 0.000 -2.428) 2.428 6.239 ( 0.270 0.000 -7.487) 7.492 6.244 ( -0.149 0.000 -7.067) 7.068 6.552 ( 1.116 0.000 -7.997) 8.075 6.578 ( -1.634 0.000 -6.767) 6.961 6.825 ( 0.308 0.000 -3.261) 3.275 6.829 ( -0.166 0.000 -3.118) 3.122 7.053 ( 0.675 0.000 -4.849) 4.896 7.068 ( -0.928 0.000 -4.780) 4.869 7.196 ( 0.590 0.000 -4.638) 4.675 7.196 ( 0.625 0.000 -4.539) 4.582 7.260 ( -0.219 0.000 -4.370) 4.376 7.268 ( -1.014 0.000 -3.928) 4.057 7.348 ( 0.781 0.000 -1.533) 1.721 7.356 ( -0.010 0.000 -1.771) 1.771 7.617 ( 1.896 0.000 4.274) 4.676 7.643 ( -0.971 0.000 3.521) 3.653 7.799 ( 2.073 0.000 4.899) 5.319 7.853 ( -3.406 0.000 5.369) 6.358 7.882 ( 2.235 0.000 4.350) 4.891 7.918 ( -1.634 0.000 4.048) 4.366 8.192 ( 1.801 0.000 -10.955) 11.102 8.227 ( -1.761 0.000 -9.006) 9.177 8.263 ( 0.841 0.000 -6.329) 6.384 8.276 ( -0.544 0.000 -6.792) 6.814 8.420 ( -0.064 0.000 -2.264) 2.265 8.424 ( -0.560 0.000 -1.835) 1.919 8.477 ( 1.195 0.000 -6.831) 6.935 8.501 ( -1.210 0.000 -7.355) 7.454 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 4.337 18.972) 19.461 1.143 ( 0.000 5.569 17.818) 18.668 1.340 ( 0.000 -4.966 16.202) 16.946 1.406 ( 0.000 -7.739 11.082) 13.516 1.623 ( 0.000 1.693 6.470) 6.688 1.646 ( 0.000 -0.269 11.669) 11.672 1.662 ( 0.000 0.577 8.408) 8.427 1.673 ( 0.000 -0.998 7.268) 7.337 1.963 ( 0.000 3.300 10.681) 11.179 2.015 ( 0.000 -1.346 11.514) 11.592 2.188 ( 0.000 4.685 13.991) 14.754 2.261 ( 0.000 -1.824 15.521) 15.628 2.364 ( 0.000 -1.062 25.534) 25.556 2.419 ( 0.000 -4.536 19.199) 19.727 2.523 ( 0.000 3.327 21.736) 21.989 2.538 ( 0.000 2.268 22.668) 22.782 2.661 ( 0.000 -0.860 7.016) 7.068 2.720 ( 0.000 -5.208 6.331) 8.198 2.976 ( 0.000 1.746 0.874) 1.953 2.976 ( 0.000 1.468 3.255) 3.571 3.183 ( 0.000 3.828 3.534) 5.210 3.271 ( 0.000 -3.423 3.168) 4.664 3.380 ( 0.000 1.975 17.595) 17.705 3.452 ( 0.000 -3.564 19.536) 19.858 3.571 ( 0.000 2.545 6.783) 7.245 3.610 ( 0.000 -0.956 -0.715) 1.194 4.231 ( 0.000 0.825 0.511) 0.970 4.257 ( 0.000 -1.325 -1.828) 2.258 4.340 ( 0.000 -0.092 -4.934) 4.934 4.346 ( 0.000 -0.796 -4.867) 4.931 4.509 ( 0.000 1.524 -3.301) 3.636 4.524 ( 0.000 0.081 -2.494) 2.495 4.654 ( 0.000 0.622 -2.582) 2.656 4.674 ( 0.000 -1.002 -1.123) 1.505 4.920 ( 0.000 0.472 8.432) 8.445 4.932 ( 0.000 -0.539 6.671) 6.693 4.981 ( 0.000 1.117 7.174) 7.261 5.006 ( 0.000 -0.937 5.029) 5.116 5.154 ( 0.000 -0.095 2.158) 2.160 5.164 ( 0.000 -0.719 2.529) 2.629 5.304 ( 0.000 2.959 1.764) 3.445 5.364 ( 0.000 -2.132 2.649) 3.401 5.408 ( 0.000 0.451 1.345) 1.419 5.427 ( 0.000 -1.212 1.693) 2.082 5.627 ( 0.000 1.456 5.928) 6.104 5.647 ( 0.000 -0.377 5.807) 5.819 5.660 ( 0.000 1.509 5.033) 5.254 5.698 ( 0.000 -1.479 5.412) 5.610 5.963 ( 0.000 -0.150 -2.439) 2.444 5.966 ( 0.000 -0.297 -2.175) 2.196 6.238 ( 0.000 0.356 -8.111) 8.118 6.244 ( 0.000 -0.079 -7.590) 7.590 6.550 ( 0.000 1.561 -8.173) 8.321 6.595 ( 0.000 -2.073 -6.243) 6.578 6.823 ( 0.000 0.542 -3.378) 3.422 6.831 ( 0.000 -0.176 -3.284) 3.289 7.045 ( 0.000 0.625 -4.970) 5.009 7.071 ( 0.000 -1.572 -4.987) 5.229 7.179 ( 0.000 0.657 -4.477) 4.525 7.185 ( 0.000 0.323 -4.485) 4.497 7.274 ( 0.000 0.092 -4.524) 4.525 7.286 ( 0.000 -0.878 -3.881) 3.979 7.340 ( 0.000 1.112 -1.170) 1.614 7.352 ( 0.000 0.175 -1.570) 1.580 7.572 ( 0.000 1.657 5.208) 5.465 7.623 ( 0.000 -2.657 4.214) 4.982 7.801 ( 0.000 0.707 1.479) 1.639 7.813 ( 0.000 -0.116 4.270) 4.272 7.932 ( 0.000 0.356 4.097) 4.112 7.947 ( 0.000 -0.755 5.047) 5.103 8.181 ( 0.000 1.966 -11.495) 11.662 8.226 ( 0.000 -1.575 -9.290) 9.423 8.259 ( 0.000 0.573 -3.403) 3.451 8.274 ( 0.000 -0.906 -6.799) 6.859 8.428 ( 0.000 0.080 -2.390) 2.392 8.434 ( 0.000 -0.451 -2.105) 2.153 8.479 ( 0.000 1.670 -6.637) 6.844 8.513 ( 0.000 -1.222 -7.720) 7.816 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.20 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 1.627 4.134 18.743) 19.262 1.212 ( 5.485 2.417 16.345) 17.409 1.334 ( -0.583 -2.995 14.357) 14.677 1.427 ( 2.259 -5.753 13.254) 14.625 1.606 ( -1.627 1.569 6.487) 6.869 1.620 ( -2.056 0.874 8.273) 8.569 1.646 ( -2.352 -1.026 8.461) 8.842 1.660 ( -1.850 -1.509 11.563) 11.807 1.967 ( 0.456 4.843 10.624) 11.684 2.023 ( 0.771 -0.452 11.251) 11.286 2.169 ( -1.243 3.389 13.835) 14.298 2.266 ( -0.539 -3.485 12.904) 13.377 2.346 ( -0.356 -0.570 26.222) 26.231 2.393 ( -1.352 -4.473 23.205) 23.671 2.512 ( -0.691 3.674 21.461) 21.784 2.560 ( -0.721 -0.133 19.978) 19.991 2.691 ( 3.045 0.259 6.694) 7.358 2.733 ( 1.284 -2.987 6.056) 6.874 2.977 ( 0.953 1.539 1.710) 2.490 2.998 ( 1.433 0.231 3.106) 3.429 3.197 ( 1.526 3.117 3.745) 5.106 3.267 ( -0.418 -2.723 2.736) 3.883 3.388 ( 0.915 2.210 18.028) 18.186 3.457 ( 0.556 -3.302 18.457) 18.758 3.542 ( -2.811 2.624 7.289) 8.241 3.589 ( -2.250 -1.225 3.021) 3.961 4.246 ( 1.439 0.707 -1.058) 1.921 4.270 ( 1.284 -1.316 -2.721) 3.284 4.335 ( -0.373 0.373 -4.755) 4.784 4.348 ( 0.091 -0.814 -4.904) 4.972 4.507 ( 0.048 1.595 -3.378) 3.736 4.532 ( 0.750 -0.503 -2.766) 2.910 4.630 ( -2.387 0.845 -3.099) 4.003 4.654 ( -1.993 -1.103 -1.553) 2.757 4.915 ( -0.425 0.527 8.406) 8.433 4.925 ( -0.649 -0.330 6.713) 6.753 4.979 ( -0.082 0.672 8.092) 8.120 4.996 ( -0.769 -0.692 6.202) 6.288 5.177 ( 2.268 -0.077 1.853) 2.930 5.186 ( 2.020 -0.662 2.034) 2.943 5.299 ( -0.474 2.644 1.738) 3.199 5.351 ( -1.398 -1.698 2.452) 3.294 5.420 ( 1.217 0.253 1.494) 1.944 5.435 ( 0.729 -0.988 1.686) 2.086 5.625 ( -0.146 1.397 5.832) 5.998 5.644 ( -0.283 -0.023 5.811) 5.818 5.652 ( -0.636 0.934 5.036) 5.161 5.687 ( -1.094 -1.419 5.375) 5.665 5.964 ( 0.085 -0.154 -2.304) 2.311 5.966 ( 0.018 -0.220 -2.193) 2.204 6.238 ( 0.047 0.266 -7.952) 7.957 6.243 ( -0.051 -0.133 -7.522) 7.524 6.552 ( 0.222 1.320 -8.031) 8.142 6.588 ( -0.686 -1.588 -6.471) 6.698 6.823 ( 0.022 0.338 -3.297) 3.315 6.830 ( -0.162 -0.202 -3.169) 3.179 7.049 ( 0.425 0.637 -4.940) 4.999 7.071 ( -0.054 -1.111 -4.951) 5.075 7.183 ( 0.368 0.475 -4.526) 4.565 7.190 ( 0.414 0.069 -4.518) 4.537 7.270 ( -0.296 0.265 -4.476) 4.494 7.281 ( -0.463 -0.571 -3.944) 4.012 7.341 ( 0.144 0.801 -1.327) 1.556 7.354 ( 0.106 -0.093 -1.601) 1.607 7.588 ( 1.546 1.191 4.945) 5.316 7.627 ( 0.328 -2.046 4.093) 4.588 7.802 ( 0.476 1.444 2.870) 3.248 7.830 ( 1.512 -0.867 3.747) 4.133 7.916 ( -1.816 0.543 4.692) 5.061 7.933 ( -1.308 -0.812 4.889) 5.126 8.186 ( 0.561 1.722 -11.403) 11.546 8.228 ( 0.070 -1.616 -9.792) 9.924 8.259 ( -0.011 0.589 -4.135) 4.177 8.273 ( -0.112 -0.720 -6.205) 6.248 8.426 ( -0.144 0.179 -2.313) 2.324 8.432 ( -0.178 -0.353 -2.071) 2.109 8.477 ( -0.111 1.364 -6.910) 7.044 8.506 ( -0.636 -1.120 -7.616) 7.724 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.40 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 3.967 1.487 16.747) 17.275 1.260 ( -2.511 -4.273 13.978) 14.831 1.384 ( 7.572 5.362 14.070) 16.854 1.488 ( 3.632 -3.141 14.257) 15.044 1.539 ( -6.262 1.826 8.397) 10.633 1.575 ( -3.901 -1.445 14.566) 15.149 1.598 ( -0.819 -0.381 5.220) 5.297 1.610 ( -1.949 -1.449 9.884) 10.178 1.992 ( 2.129 5.242 10.667) 12.075 2.026 ( -0.946 2.871 10.530) 10.956 2.170 ( 1.588 -1.094 14.342) 14.471 2.220 ( -3.331 -3.799 13.353) 14.277 2.377 ( 2.735 -0.909 24.978) 25.143 2.400 ( 0.997 -2.558 24.430) 24.584 2.484 ( -1.239 1.330 20.278) 20.359 2.513 ( -3.381 -1.129 17.820) 18.173 2.740 ( 1.767 1.086 6.220) 6.557 2.754 ( 0.385 -0.159 6.391) 6.405 3.006 ( 1.643 -0.075 2.016) 2.601 3.019 ( 0.438 -0.818 3.019) 3.158 3.233 ( 1.856 1.699 3.946) 4.680 3.257 ( -0.760 -0.372 3.044) 3.159 3.417 ( 2.302 2.327 16.230) 16.557 3.472 ( -1.795 -0.083 16.482) 16.580 3.484 ( 0.095 0.029 9.703) 9.704 3.533 ( -3.281 -1.785 9.629) 10.328 4.277 ( 1.553 0.304 -3.419) 3.768 4.292 ( 0.348 -0.979 -3.656) 3.801 4.332 ( 0.406 0.624 -5.059) 5.114 4.345 ( -0.524 -0.510 -5.174) 5.225 4.518 ( 1.204 1.201 -3.779) 4.144 4.544 ( -0.381 -1.017 -3.875) 4.024 4.586 ( -0.946 1.019 -2.512) 2.872 4.610 ( -2.379 -0.978 -2.031) 3.277 4.908 ( -0.121 0.423 8.188) 8.200 4.912 ( -0.541 0.115 7.535) 7.555 4.980 ( 0.151 0.087 8.436) 8.438 4.985 ( -0.401 -0.292 7.744) 7.760 5.222 ( 1.851 -0.254 1.577) 2.445 5.226 ( 1.733 -0.576 1.662) 2.469 5.290 ( -0.105 1.751 1.762) 2.486 5.315 ( -2.231 -0.440 2.063) 3.070 5.443 ( 0.901 -0.174 1.618) 1.860 5.448 ( 0.397 -0.551 1.637) 1.772 5.624 ( 0.098 1.325 5.613) 5.768 5.632 ( -0.779 1.270 5.440) 5.640 5.649 ( 0.366 -0.826 5.480) 5.554 5.664 ( -1.148 -1.216 5.403) 5.656 5.966 ( 0.080 -0.131 -2.129) 2.135 5.966 ( 0.029 -0.147 -2.169) 2.174 6.240 ( 0.101 0.046 -7.640) 7.641 6.242 ( -0.122 -0.133 -7.470) 7.472 6.559 ( 0.562 0.602 -7.636) 7.680 6.573 ( -0.837 -0.487 -7.039) 7.105 6.824 ( 0.080 -0.021 -3.115) 3.116 6.826 ( -0.168 -0.205 -3.042) 3.054 7.059 ( 0.548 0.469 -4.880) 4.933 7.067 ( -0.321 -0.181 -4.882) 4.896 7.191 ( 0.450 -0.008 -4.598) 4.620 7.196 ( 0.046 -0.275 -4.589) 4.597 7.266 ( 0.013 0.505 -4.315) 4.344 7.272 ( -0.488 0.106 -4.110) 4.140 7.347 ( 0.385 0.064 -1.574) 1.622 7.353 ( -0.235 -0.344 -1.665) 1.716 7.617 ( 1.249 0.209 4.282) 4.465 7.630 ( -0.169 -0.854 3.944) 4.038 7.824 ( 1.952 1.910 4.479) 5.246 7.864 ( 2.018 -1.381 3.730) 4.460 7.871 ( -2.671 1.303 5.708) 6.435 7.903 ( -1.879 -1.284 4.526) 5.065 8.202 ( 1.079 0.881 -11.174) 11.261 8.222 ( -0.821 -0.630 -10.779) 10.829 8.261 ( 0.355 0.076 -4.995) 5.008 8.269 ( -0.364 -0.495 -5.454) 5.489 8.425 ( 0.011 0.312 -2.235) 2.256 8.427 ( -0.274 0.129 -2.142) 2.164 8.479 ( 0.442 0.299 -7.210) 7.230 8.492 ( -0.825 -0.672 -7.397) 7.474 ======================= Grid point 60 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 0.000 16.157) 16.157 1.437 ( 0.000 0.000 15.345) 15.345 1.584 ( 0.000 0.000 2.186) 2.186 1.622 ( 0.000 0.000 2.851) 2.851 1.738 ( 0.000 0.000 9.927) 9.927 1.958 ( 0.000 0.000 15.838) 15.838 1.970 ( 0.000 0.000 22.400) 22.400 1.997 ( 0.000 0.000 18.080) 18.080 2.109 ( 0.000 0.000 11.058) 11.058 2.301 ( 0.000 0.000 14.459) 14.459 2.381 ( 0.000 0.000 11.334) 11.334 2.458 ( 0.000 0.000 8.766) 8.766 2.738 ( 0.000 0.000 4.625) 4.625 2.833 ( 0.000 0.000 13.908) 13.908 2.842 ( 0.000 0.000 3.389) 3.389 2.862 ( 0.000 0.000 9.974) 9.974 2.950 ( 0.000 0.000 -1.058) 1.058 2.966 ( 0.000 0.000 17.361) 17.361 3.021 ( 0.000 0.000 18.684) 18.684 3.074 ( 0.000 0.000 22.172) 22.172 3.241 ( 0.000 0.000 5.136) 5.136 3.275 ( 0.000 0.000 -3.320) 3.320 3.523 ( 0.000 0.000 -3.130) 3.130 3.663 ( 0.000 0.000 1.081) 1.081 3.720 ( 0.000 0.000 16.353) 16.353 3.862 ( 0.000 0.000 14.349) 14.349 4.229 ( 0.000 0.000 -6.102) 6.102 4.242 ( 0.000 0.000 -6.372) 6.372 4.266 ( 0.000 0.000 -0.972) 0.972 4.275 ( 0.000 0.000 -0.722) 0.722 4.462 ( 0.000 0.000 2.963) 2.963 4.517 ( 0.000 0.000 4.417) 4.417 4.522 ( 0.000 0.000 -8.074) 8.074 4.586 ( 0.000 0.000 -7.967) 7.967 5.052 ( 0.000 0.000 5.956) 5.956 5.061 ( 0.000 0.000 5.609) 5.609 5.147 ( 0.000 0.000 7.275) 7.275 5.184 ( 0.000 0.000 10.969) 10.969 5.240 ( 0.000 0.000 3.692) 3.692 5.248 ( 0.000 0.000 6.584) 6.584 5.310 ( 0.000 0.000 3.634) 3.634 5.435 ( 0.000 0.000 2.804) 2.804 5.469 ( 0.000 0.000 4.677) 4.677 5.489 ( 0.000 0.000 2.861) 2.861 5.653 ( 0.000 0.000 -0.394) 0.394 5.689 ( 0.000 0.000 -0.982) 0.982 5.699 ( 0.000 0.000 0.708) 0.708 5.780 ( 0.000 0.000 0.898) 0.898 5.932 ( 0.000 0.000 -1.072) 1.072 5.943 ( 0.000 0.000 -0.534) 0.534 6.087 ( 0.000 0.000 -6.516) 6.516 6.127 ( 0.000 0.000 -5.023) 5.023 6.380 ( 0.000 0.000 -5.391) 5.391 6.539 ( 0.000 0.000 -2.782) 2.782 6.810 ( 0.000 0.000 3.236) 3.236 6.822 ( 0.000 0.000 2.350) 2.350 6.996 ( 0.000 0.000 0.843) 0.843 7.044 ( 0.000 0.000 -0.092) 0.092 7.061 ( 0.000 0.000 -6.201) 6.201 7.063 ( 0.000 0.000 -6.323) 6.323 7.167 ( 0.000 0.000 -5.613) 5.613 7.205 ( 0.000 0.000 -5.528) 5.528 7.326 ( 0.000 0.000 1.069) 1.069 7.331 ( 0.000 0.000 0.333) 0.333 7.614 ( 0.000 0.000 0.047) 0.047 7.691 ( 0.000 0.000 -0.058) 0.058 7.835 ( 0.000 0.000 3.060) 3.060 7.876 ( 0.000 0.000 -8.377) 8.377 7.952 ( 0.000 0.000 -2.389) 2.389 7.954 ( 0.000 0.000 -8.377) 8.377 7.973 ( 0.000 0.000 2.257) 2.257 8.096 ( 0.000 0.000 -6.734) 6.734 8.135 ( 0.000 0.000 -0.560) 0.560 8.170 ( 0.000 0.000 -3.920) 3.920 8.357 ( 0.000 0.000 -3.236) 3.236 8.386 ( 0.000 0.000 -1.706) 1.706 8.445 ( 0.000 0.000 -0.115) 0.115 8.458 ( 0.000 0.000 1.682) 1.682 ======================= Grid point 61 (26/48) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 1.507 0.000 14.989) 15.065 1.475 ( 4.066 0.000 14.387) 14.951 1.578 ( -0.693 0.000 3.526) 3.593 1.619 ( -0.381 0.000 2.558) 2.587 1.724 ( -0.970 0.000 10.712) 10.756 1.929 ( -2.827 0.000 20.623) 20.816 1.953 ( -1.715 0.000 14.391) 14.493 1.987 ( -0.998 0.000 18.424) 18.451 2.134 ( 2.678 0.000 15.140) 15.375 2.291 ( -1.147 0.000 14.636) 14.681 2.396 ( 1.484 0.000 10.415) 10.520 2.471 ( 0.858 0.000 8.230) 8.274 2.704 ( -1.932 0.000 7.950) 8.181 2.808 ( -2.572 0.000 4.249) 4.967 2.831 ( -2.456 0.000 10.556) 10.838 2.855 ( -0.557 0.000 7.249) 7.271 2.893 ( 0.005 0.000 10.737) 10.737 3.045 ( -0.581 0.000 19.482) 19.491 3.057 ( 5.121 0.000 10.495) 11.678 3.100 ( 3.920 0.000 17.303) 17.742 3.256 ( 1.404 0.000 5.193) 5.379 3.269 ( -0.458 0.000 -1.697) 1.758 3.543 ( 2.005 0.000 -1.017) 2.249 3.673 ( 1.189 0.000 0.874) 1.476 3.711 ( -1.066 0.000 14.405) 14.445 3.828 ( -3.196 0.000 11.776) 12.202 4.229 ( 0.114 0.000 -4.864) 4.866 4.253 ( 0.998 0.000 -4.981) 5.080 4.261 ( -0.436 0.000 -1.999) 2.046 4.274 ( -0.062 0.000 0.443) 0.447 4.455 ( -0.614 0.000 2.285) 2.366 4.498 ( -2.184 0.000 -7.062) 7.392 4.519 ( 0.309 0.000 2.957) 2.973 4.575 ( -1.059 0.000 -6.831) 6.913 5.049 ( -0.284 0.000 5.734) 5.741 5.057 ( -0.425 0.000 5.653) 5.669 5.154 ( 0.559 0.000 8.067) 8.086 5.181 ( -0.301 0.000 10.662) 10.666 5.254 ( 1.291 0.000 3.834) 4.045 5.260 ( 1.529 0.000 5.551) 5.758 5.310 ( -0.091 0.000 3.653) 3.654 5.442 ( -2.615 0.000 4.313) 5.044 5.454 ( 1.729 0.000 2.821) 3.309 5.492 ( 0.231 0.000 2.794) 2.803 5.653 ( 0.070 0.000 -0.250) 0.260 5.683 ( -0.570 0.000 -0.133) 0.586 5.706 ( 0.576 0.000 0.314) 0.656 5.768 ( -1.165 0.000 0.913) 1.480 5.931 ( -0.098 0.000 -1.230) 1.234 5.937 ( -0.482 0.000 -0.750) 0.892 6.092 ( 0.552 0.000 -6.332) 6.356 6.127 ( -0.115 0.000 -5.124) 5.126 6.392 ( 1.347 0.000 -5.037) 5.214 6.520 ( -1.858 0.000 -2.924) 3.465 6.814 ( 0.409 0.000 3.226) 3.252 6.824 ( 0.181 0.000 2.569) 2.576 6.998 ( 0.254 0.000 0.573) 0.627 7.034 ( -0.754 0.000 -0.671) 1.009 7.069 ( 0.612 0.000 -6.297) 6.326 7.073 ( 0.878 0.000 -5.673) 5.741 7.163 ( -0.354 0.000 -5.439) 5.451 7.195 ( -0.972 0.000 -5.376) 5.463 7.330 ( 0.455 0.000 0.880) 0.991 7.336 ( 0.406 0.000 0.290) 0.499 7.625 ( 1.058 0.000 -0.377) 1.123 7.684 ( -0.663 0.000 -0.224) 0.699 7.847 ( 1.252 0.000 2.505) 2.800 7.883 ( 0.703 0.000 -7.694) 7.726 7.941 ( -0.997 0.000 -7.002) 7.072 7.949 ( -0.741 0.000 -3.037) 3.126 7.989 ( 1.575 0.000 1.516) 2.186 8.107 ( 1.074 0.000 -6.098) 6.191 8.119 ( -1.654 0.000 -0.355) 1.692 8.168 ( -0.262 0.000 -4.104) 4.112 8.364 ( 0.778 0.000 -2.976) 3.076 8.387 ( 0.180 0.000 -1.505) 1.516 8.435 ( -1.037 0.000 -0.148) 1.048 8.445 ( -1.220 0.000 1.055) 1.613 ======================= Grid point 62 (27/48) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 2.634 0.000 13.264) 13.523 1.536 ( -0.845 0.000 10.219) 10.254 1.571 ( 2.088 0.000 6.057) 6.406 1.606 ( -1.126 0.000 2.704) 2.929 1.737 ( 3.228 0.000 13.253) 13.641 1.836 ( -6.253 0.000 15.055) 16.302 1.943 ( 0.478 0.000 19.554) 19.560 1.963 ( -1.423 0.000 19.261) 19.313 2.196 ( 3.560 0.000 16.000) 16.391 2.256 ( -2.632 0.000 15.176) 15.403 2.431 ( 2.061 0.000 9.008) 9.241 2.466 ( -1.434 0.000 7.952) 8.080 2.708 ( 2.432 0.000 10.300) 10.583 2.771 ( -3.624 0.000 10.704) 11.301 2.783 ( 0.033 0.000 4.154) 4.154 2.809 ( -2.453 0.000 3.939) 4.640 2.944 ( 3.563 0.000 14.461) 14.894 3.007 ( -2.941 0.000 16.958) 17.211 3.136 ( 3.008 0.000 10.732) 11.145 3.159 ( 1.058 0.000 12.837) 12.881 3.268 ( 0.640 0.000 3.042) 3.109 3.277 ( 0.352 0.000 5.554) 5.565 3.596 ( 3.643 0.000 3.919) 5.351 3.669 ( -3.558 0.000 9.379) 10.032 3.709 ( 2.532 0.000 1.944) 3.193 3.763 ( -3.266 0.000 6.512) 7.285 4.235 ( 0.541 0.000 -1.976) 2.048 4.249 ( -0.839 0.000 -0.813) 1.168 4.271 ( 0.671 0.000 -3.042) 3.115 4.275 ( 0.099 0.000 -1.306) 1.310 4.445 ( -0.222 0.000 -0.185) 0.289 4.458 ( -1.687 0.000 -4.105) 4.439 4.530 ( 0.870 0.000 -0.352) 0.939 4.551 ( -1.320 0.000 -3.940) 4.155 5.045 ( -0.029 0.000 5.596) 5.596 5.049 ( -0.360 0.000 5.648) 5.660 5.164 ( 0.495 0.000 9.213) 9.226 5.173 ( -0.483 0.000 10.000) 10.012 5.282 ( 1.446 0.000 3.716) 3.987 5.303 ( -0.764 0.000 3.679) 3.758 5.307 ( 3.406 0.000 4.349) 5.524 5.379 ( -3.911 0.000 3.949) 5.558 5.485 ( 1.243 0.000 2.740) 3.009 5.495 ( 0.038 0.000 2.685) 2.686 5.657 ( 0.423 0.000 0.126) 0.441 5.669 ( -0.785 0.000 0.310) 0.844 5.720 ( 0.959 0.000 0.561) 1.112 5.742 ( -1.389 0.000 0.839) 1.623 5.929 ( -0.082 0.000 -1.406) 1.408 5.930 ( -0.206 0.000 -1.199) 1.217 6.106 ( 0.827 0.000 -5.903) 5.961 6.120 ( -0.614 0.000 -5.445) 5.480 6.428 ( 2.357 0.000 -4.221) 4.834 6.476 ( -2.650 0.000 -3.414) 4.321 6.822 ( 0.363 0.000 3.166) 3.187 6.826 ( -0.028 0.000 2.953) 2.953 7.006 ( 0.601 0.000 0.183) 0.628 7.019 ( -0.751 0.000 -0.215) 0.781 7.082 ( 0.598 0.000 -6.430) 6.457 7.086 ( 0.287 0.000 -6.304) 6.310 7.160 ( 0.209 0.000 -5.023) 5.028 7.173 ( -1.115 0.000 -5.066) 5.187 7.339 ( 0.399 0.000 0.523) 0.658 7.342 ( 0.138 0.000 0.305) 0.334 7.647 ( 1.156 0.000 -0.811) 1.412 7.668 ( -1.039 0.000 -0.611) 1.206 7.880 ( 2.153 0.000 -0.672) 2.255 7.901 ( 1.174 0.000 -5.165) 5.297 7.917 ( -1.568 0.000 -7.811) 7.967 7.927 ( -1.493 0.000 -0.186) 1.505 8.028 ( 2.513 0.000 0.152) 2.518 8.078 ( -2.587 0.000 -0.298) 2.604 8.132 ( 1.509 0.000 -4.853) 5.082 8.157 ( -0.980 0.000 -4.251) 4.363 8.384 ( 1.291 0.000 -2.053) 2.425 8.396 ( 0.808 0.000 -0.996) 1.282 8.410 ( -1.447 0.000 -0.498) 1.530 8.418 ( -1.496 0.000 -0.406) 1.550 ======================= Grid point 65 (28/48) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.000 2.607 13.746) 13.991 1.472 ( 0.000 2.534 14.210) 14.434 1.566 ( 0.000 -1.373 4.436) 4.644 1.586 ( 0.000 -2.956 6.712) 7.334 1.752 ( 0.000 2.265 10.189) 10.437 1.857 ( 0.000 -6.852 13.036) 14.727 1.972 ( 0.000 0.601 18.079) 18.089 1.980 ( 0.000 0.268 20.099) 20.101 2.213 ( 0.000 4.807 14.026) 14.827 2.284 ( 0.000 -1.755 14.571) 14.676 2.407 ( 0.000 2.366 9.736) 10.019 2.457 ( 0.000 -1.001 8.022) 8.085 2.690 ( 0.000 -1.091 7.524) 7.603 2.739 ( 0.000 -4.507 10.620) 11.537 2.875 ( 0.000 1.620 6.466) 6.666 2.902 ( 0.000 -0.251 8.373) 8.377 2.959 ( 0.000 1.167 7.103) 7.198 2.973 ( 0.000 0.211 13.618) 13.619 3.049 ( 0.000 1.751 17.259) 17.347 3.073 ( 0.000 -0.340 18.892) 18.895 3.249 ( 0.000 0.679 3.139) 3.212 3.266 ( 0.000 -0.694 -1.097) 1.298 3.551 ( 0.000 2.411 -1.683) 2.940 3.616 ( 0.000 -3.029 1.330) 3.308 3.766 ( 0.000 2.935 14.687) 14.978 3.830 ( 0.000 -2.551 14.643) 14.864 4.221 ( 0.000 -0.411 -5.567) 5.582 4.223 ( 0.000 -0.764 -5.393) 5.446 4.276 ( 0.000 0.721 -1.000) 1.233 4.286 ( 0.000 0.127 -1.040) 1.048 4.471 ( 0.000 0.823 1.435) 1.654 4.493 ( 0.000 -1.064 -0.364) 1.124 4.553 ( 0.000 1.530 -3.989) 4.272 4.579 ( 0.000 -0.698 -6.576) 6.613 5.055 ( 0.000 0.234 5.859) 5.863 5.060 ( 0.000 -0.150 5.663) 5.665 5.148 ( 0.000 0.309 7.448) 7.455 5.166 ( 0.000 -1.163 8.831) 8.907 5.243 ( 0.000 -0.034 6.542) 6.542 5.244 ( 0.000 0.080 5.651) 5.652 5.359 ( 0.000 3.436 3.790) 5.116 5.434 ( 0.000 -2.775 4.038) 4.900 5.440 ( 0.000 0.494 2.822) 2.865 5.466 ( 0.000 -1.528 2.665) 3.072 5.677 ( 0.000 1.378 -0.269) 1.404 5.691 ( 0.000 -0.015 -0.550) 0.550 5.718 ( 0.000 1.716 0.734) 1.866 5.762 ( 0.000 -1.650 0.785) 1.827 5.930 ( 0.000 0.001 -0.806) 0.806 5.936 ( 0.000 -0.453 -0.593) 0.747 6.091 ( 0.000 0.415 -6.541) 6.554 6.109 ( 0.000 -1.160 -6.014) 6.125 6.424 ( 0.000 3.387 -4.268) 5.449 6.501 ( 0.000 -3.058 -3.117) 4.367 6.818 ( 0.000 0.481 3.109) 3.146 6.823 ( 0.000 0.016 2.656) 2.656 6.999 ( 0.000 0.459 0.416) 0.620 7.020 ( 0.000 -1.317 -0.344) 1.361 7.071 ( 0.000 0.662 -6.048) 6.084 7.077 ( 0.000 0.382 -5.790) 5.802 7.168 ( 0.000 0.392 -5.588) 5.602 7.189 ( 0.000 -1.181 -5.519) 5.644 7.338 ( 0.000 0.776 0.864) 1.161 7.342 ( 0.000 0.518 0.516) 0.731 7.619 ( 0.000 0.733 -0.507) 0.891 7.655 ( 0.000 -2.338 -0.776) 2.463 7.851 ( 0.000 1.285 2.725) 3.013 7.879 ( 0.000 -0.677 -1.189) 1.368 7.933 ( 0.000 0.080 -6.529) 6.529 7.947 ( 0.000 -0.616 -8.466) 8.488 8.017 ( 0.000 2.513 -0.104) 2.515 8.070 ( 0.000 -2.008 -3.151) 3.737 8.150 ( 0.000 0.901 -3.272) 3.393 8.165 ( 0.000 -0.439 -4.038) 4.062 8.366 ( 0.000 0.767 -3.025) 3.120 8.382 ( 0.000 -0.449 -2.228) 2.273 8.443 ( 0.000 0.003 0.540) 0.540 8.450 ( 0.000 -0.545 1.466) 1.564 ======================= Grid point 66 (29/48) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.952 2.068 14.343) 14.523 1.505 ( 2.365 1.011 12.165) 12.434 1.563 ( 0.112 -0.425 6.021) 6.037 1.596 ( 0.770 -1.930 4.131) 4.624 1.745 ( -0.484 2.434 11.440) 11.706 1.841 ( -1.599 -5.797 14.089) 15.318 1.956 ( -0.930 1.271 19.215) 19.279 1.983 ( -0.646 -0.875 18.750) 18.781 2.225 ( 1.127 4.744 14.607) 15.400 2.283 ( -0.082 -0.999 14.331) 14.366 2.396 ( -0.592 1.174 10.119) 10.204 2.453 ( -0.737 -2.350 8.118) 8.484 2.697 ( 0.839 0.410 9.236) 9.283 2.742 ( 0.334 -3.295 9.524) 10.084 2.834 ( -3.412 0.673 6.756) 7.599 2.857 ( -3.474 -1.188 5.773) 6.842 2.959 ( 1.259 4.187 10.818) 11.668 3.020 ( 2.043 -1.011 18.048) 18.192 3.069 ( 1.232 -0.466 9.570) 9.660 3.080 ( 0.888 -1.167 16.376) 16.441 3.271 ( 1.907 1.078 3.765) 4.356 3.281 ( 1.655 0.392 2.226) 2.801 3.569 ( 1.891 2.288 -0.335) 2.988 3.630 ( 1.550 -2.800 1.492) 3.531 3.751 ( -1.644 2.434 12.634) 12.971 3.803 ( -2.680 -2.034 12.287) 12.739 4.223 ( 0.303 -0.246 -4.199) 4.217 4.229 ( 0.602 -0.898 -3.908) 4.055 4.278 ( 0.097 0.614 -1.814) 1.917 4.283 ( -0.298 0.262 -0.704) 0.808 4.465 ( -0.591 0.797 0.777) 1.261 4.486 ( -0.760 -0.925 -1.823) 2.181 4.539 ( -1.224 1.383 -2.630) 3.214 4.566 ( -1.254 -0.873 -5.469) 5.678 5.052 ( -0.291 0.243 5.663) 5.676 5.057 ( -0.357 -0.102 5.627) 5.639 5.155 ( 0.610 0.269 8.193) 8.220 5.169 ( 0.194 -0.841 9.331) 9.371 5.253 ( 1.144 -0.064 5.712) 5.826 5.255 ( 1.161 -0.089 4.842) 4.980 5.354 ( -0.431 3.057 3.803) 4.898 5.418 ( -1.630 -2.222 4.105) 4.945 5.456 ( 1.428 0.348 2.731) 3.101 5.474 ( 0.747 -1.153 2.689) 3.019 5.676 ( -0.118 1.321 -0.161) 1.336 5.690 ( -0.161 0.112 -0.536) 0.571 5.710 ( -0.694 1.013 0.769) 1.448 5.749 ( -1.292 -1.686 0.711) 2.240 5.932 ( 0.171 0.137 -0.818) 0.847 5.936 ( 0.002 -0.129 -0.613) 0.626 6.094 ( 0.369 0.292 -6.398) 6.415 6.110 ( 0.090 -1.069 -5.930) 6.026 6.428 ( 0.410 2.718 -4.257) 5.067 6.490 ( -1.107 -2.477 -3.292) 4.266 6.820 ( 0.213 0.381 3.211) 3.241 6.825 ( 0.142 -0.012 2.872) 2.876 7.002 ( 0.307 0.461 0.227) 0.599 7.020 ( -0.074 -0.964 -0.368) 1.034 7.073 ( 0.253 0.494 -6.098) 6.124 7.081 ( 0.298 0.047 -5.980) 5.987 7.167 ( -0.101 0.508 -5.410) 5.435 7.184 ( -0.447 -0.836 -5.401) 5.484 7.336 ( -0.121 0.599 0.658) 0.898 7.344 ( 0.017 0.127 0.532) 0.548 7.630 ( 1.024 0.645 -0.634) 1.367 7.659 ( 0.280 -1.748 -0.641) 1.883 7.861 ( 1.070 1.165 1.636) 2.276 7.886 ( 0.641 -0.526 -2.280) 2.426 7.930 ( -0.444 -0.069 -6.256) 6.272 7.940 ( -0.725 -0.532 -6.837) 6.896 8.024 ( 0.719 2.271 0.101) 2.384 8.073 ( 0.271 -2.026 -1.947) 2.823 8.143 ( -0.582 1.148 -3.851) 4.061 8.162 ( -0.366 -0.547 -4.233) 4.284 8.371 ( 0.502 0.571 -2.790) 2.892 8.383 ( 0.215 -0.398 -2.013) 2.064 8.433 ( -1.005 0.003 0.346) 1.063 8.439 ( -1.093 -0.457 0.929) 1.505 ======================= Grid point 67 (30/48) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 1.564 0.814 13.330) 13.446 1.523 ( -0.640 -1.085 11.594) 11.662 1.586 ( 1.823 1.124 3.983) 4.522 1.604 ( -0.095 -0.369 2.068) 2.103 1.753 ( 1.790 1.535 14.430) 14.621 1.801 ( -2.618 -2.467 15.032) 15.456 1.943 ( -0.255 0.281 20.097) 20.100 1.956 ( -1.626 -0.686 19.746) 19.825 2.252 ( 1.672 3.700 14.792) 15.339 2.278 ( -0.786 1.411 14.195) 14.286 2.400 ( 1.081 -1.645 9.971) 10.163 2.428 ( -1.667 -3.112 9.065) 9.728 2.722 ( 1.804 1.171 10.007) 10.236 2.756 ( 1.124 -1.791 7.149) 7.455 2.770 ( -2.780 0.625 7.737) 8.245 2.798 ( -2.686 -1.354 6.215) 6.905 2.992 ( 2.050 3.711 12.626) 13.319 3.027 ( -1.316 1.809 17.489) 17.632 3.085 ( 1.160 -3.422 8.822) 9.533 3.098 ( 0.134 -3.826 10.865) 11.520 3.306 ( 1.502 1.898 5.186) 5.723 3.313 ( 0.964 1.347 5.816) 6.048 3.621 ( 3.476 2.066 3.463) 5.323 3.667 ( 1.253 -1.343 4.500) 4.860 3.707 ( -1.935 0.959 6.559) 6.905 3.743 ( -3.340 -1.630 7.261) 8.157 4.232 ( 0.625 -0.028 -2.107) 2.198 4.239 ( 0.161 -0.583 -2.281) 2.360 4.276 ( -0.148 0.286 -1.009) 1.059 4.278 ( -0.202 0.093 -1.414) 1.431 4.457 ( -0.015 0.919 -1.041) 1.388 4.468 ( -1.006 0.345 -2.632) 2.838 4.524 ( 0.031 -0.052 -1.697) 1.698 4.539 ( -1.356 -0.966 -3.383) 3.771 5.047 ( -0.092 0.159 5.517) 5.520 5.050 ( -0.300 0.010 5.546) 5.554 5.165 ( 0.426 0.150 9.313) 9.324 5.170 ( -0.090 -0.230 9.725) 9.729 5.279 ( 1.218 -0.133 4.033) 4.215 5.282 ( 1.165 -0.539 3.946) 4.149 5.349 ( 0.293 2.030 4.099) 4.583 5.378 ( -2.363 -0.434 4.150) 4.795 5.481 ( 0.978 -0.147 2.717) 2.891 5.487 ( 0.385 -0.556 2.719) 2.802 5.675 ( 0.123 1.214 0.019) 1.220 5.683 ( -0.611 1.027 -0.086) 1.198 5.705 ( 0.355 -0.944 0.503) 1.127 5.722 ( -1.339 -1.591 0.530) 2.146 5.935 ( 0.128 0.364 -0.814) 0.901 5.936 ( 0.001 0.316 -0.717) 0.783 6.103 ( 0.465 -0.096 -6.073) 6.092 6.109 ( -0.189 -0.665 -5.868) 5.908 6.441 ( 1.020 1.019 -4.105) 4.351 6.465 ( -1.455 -0.954 -3.713) 4.101 6.824 ( 0.194 0.155 3.337) 3.346 6.826 ( -0.006 -0.005 3.221) 3.221 7.010 ( 0.457 0.300 -0.038) 0.548 7.017 ( -0.243 -0.244 -0.243) 0.422 7.079 ( 0.343 0.006 -6.330) 6.339 7.083 ( -0.069 -0.273 -6.373) 6.380 7.167 ( 0.220 0.528 -5.102) 5.134 7.175 ( -0.521 -0.055 -5.157) 5.184 7.336 ( 0.194 0.033 0.459) 0.499 7.341 ( -0.270 -0.249 0.417) 0.556 7.650 ( 0.937 0.324 -0.628) 1.174 7.661 ( -0.202 -0.543 -0.490) 0.759 7.887 ( 1.548 0.542 -3.111) 3.517 7.899 ( 0.672 -0.357 -4.966) 5.024 7.917 ( -0.793 0.140 -5.499) 5.558 7.922 ( -1.039 -0.245 -0.888) 1.389 8.045 ( 1.468 1.247 0.664) 2.037 8.070 ( -0.874 -0.785 0.660) 1.347 8.138 ( 0.281 0.503 -5.290) 5.321 8.151 ( -0.835 -0.525 -4.742) 4.843 8.385 ( 0.985 0.160 -2.071) 2.299 8.392 ( 0.651 -0.331 -1.537) 1.701 8.410 ( -1.189 0.096 -0.231) 1.215 8.415 ( -1.307 -0.262 -0.208) 1.349 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 0.000 1.800) 1.800 1.668 ( 0.000 0.000 2.031) 2.031 1.684 ( 0.000 0.000 9.273) 9.273 1.701 ( 0.000 0.000 10.722) 10.722 1.954 ( 0.000 0.000 10.471) 10.471 2.236 ( 0.000 0.000 11.699) 11.699 2.365 ( 0.000 0.000 17.600) 17.600 2.375 ( 0.000 0.000 14.278) 14.278 2.404 ( 0.000 0.000 19.424) 19.424 2.576 ( 0.000 0.000 11.502) 11.502 2.593 ( 0.000 0.000 9.567) 9.567 2.626 ( 0.000 0.000 7.543) 7.543 2.834 ( 0.000 0.000 4.984) 4.984 2.836 ( 0.000 0.000 -1.108) 1.108 2.904 ( 0.000 0.000 -1.899) 1.899 2.990 ( 0.000 0.000 3.372) 3.372 3.037 ( 0.000 0.000 8.295) 8.295 3.182 ( 0.000 0.000 3.099) 3.099 3.197 ( 0.000 0.000 -3.355) 3.355 3.255 ( 0.000 0.000 -4.066) 4.066 3.412 ( 0.000 0.000 15.882) 15.882 3.479 ( 0.000 0.000 16.347) 16.347 3.597 ( 0.000 0.000 9.111) 9.111 3.692 ( 0.000 0.000 3.854) 3.854 3.973 ( 0.000 0.000 8.151) 8.151 4.057 ( 0.000 0.000 5.065) 5.065 4.110 ( 0.000 0.000 -5.037) 5.037 4.125 ( 0.000 0.000 -4.105) 4.105 4.165 ( 0.000 0.000 -7.138) 7.138 4.184 ( 0.000 0.000 -6.913) 6.913 4.341 ( 0.000 0.000 -9.621) 9.621 4.395 ( 0.000 0.000 -10.531) 10.531 4.552 ( 0.000 0.000 3.238) 3.238 4.668 ( 0.000 0.000 7.933) 7.933 5.126 ( 0.000 0.000 0.549) 0.549 5.148 ( 0.000 0.000 3.142) 3.142 5.312 ( 0.000 0.000 8.872) 8.872 5.356 ( 0.000 0.000 8.675) 8.675 5.386 ( 0.000 0.000 6.312) 6.312 5.396 ( 0.000 0.000 9.987) 9.987 5.414 ( 0.000 0.000 6.685) 6.685 5.515 ( 0.000 0.000 4.350) 4.350 5.541 ( 0.000 0.000 1.068) 1.068 5.562 ( 0.000 0.000 4.216) 4.216 5.627 ( 0.000 0.000 -1.339) 1.339 5.692 ( 0.000 0.000 -0.749) 0.749 5.692 ( 0.000 0.000 3.647) 3.647 5.776 ( 0.000 0.000 -0.807) 0.807 5.927 ( 0.000 0.000 0.880) 0.880 5.951 ( 0.000 0.000 1.063) 1.063 5.976 ( 0.000 0.000 -4.172) 4.172 6.027 ( 0.000 0.000 -5.061) 5.061 6.313 ( 0.000 0.000 -1.576) 1.576 6.510 ( 0.000 0.000 0.029) 0.029 6.866 ( 0.000 0.000 -2.952) 2.952 6.924 ( 0.000 0.000 -0.833) 0.833 6.929 ( 0.000 0.000 1.441) 1.441 6.975 ( 0.000 0.000 2.123) 2.123 7.001 ( 0.000 0.000 -6.016) 6.016 7.021 ( 0.000 0.000 -2.393) 2.393 7.121 ( 0.000 0.000 0.655) 0.655 7.135 ( 0.000 0.000 3.824) 3.824 7.351 ( 0.000 0.000 1.235) 1.235 7.356 ( 0.000 0.000 1.606) 1.606 7.574 ( 0.000 0.000 -3.455) 3.455 7.655 ( 0.000 0.000 -10.697) 10.697 7.659 ( 0.000 0.000 -3.704) 3.704 7.734 ( 0.000 0.000 -11.059) 11.059 7.835 ( 0.000 0.000 -6.500) 6.500 7.849 ( 0.000 0.000 -2.535) 2.535 8.040 ( 0.000 0.000 1.918) 1.918 8.078 ( 0.000 0.000 5.463) 5.463 8.146 ( 0.000 0.000 0.600) 0.600 8.175 ( 0.000 0.000 2.490) 2.490 8.306 ( 0.000 0.000 -2.070) 2.070 8.354 ( 0.000 0.000 -1.613) 1.613 8.479 ( 0.000 0.000 2.531) 2.531 8.500 ( 0.000 0.000 2.213) 2.213 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.217 0.000 2.014) 2.025 1.661 ( -0.641 0.000 2.294) 2.382 1.695 ( 1.034 0.000 8.859) 8.919 1.715 ( 1.076 0.000 9.508) 9.569 1.967 ( 1.709 0.000 11.667) 11.792 2.210 ( -3.224 0.000 11.718) 12.154 2.324 ( -1.551 0.000 16.928) 16.998 2.359 ( -0.663 0.000 17.626) 17.638 2.471 ( 3.654 0.000 16.965) 17.354 2.572 ( -0.558 0.000 11.801) 11.814 2.592 ( 0.088 0.000 8.933) 8.934 2.630 ( 0.063 0.000 7.235) 7.235 2.812 ( -2.018 0.000 -0.975) 2.242 2.837 ( 0.822 0.000 5.769) 5.827 2.864 ( -3.204 0.000 -1.213) 3.426 3.016 ( -2.186 0.000 8.307) 8.589 3.020 ( 2.828 0.000 3.294) 4.342 3.183 ( -1.484 0.000 -2.173) 2.632 3.243 ( 5.490 0.000 2.918) 6.217 3.304 ( 4.876 0.000 -2.439) 5.452 3.442 ( 2.546 0.000 14.783) 15.001 3.470 ( -1.030 0.000 15.242) 15.277 3.609 ( 1.319 0.000 8.145) 8.251 3.694 ( 0.310 0.000 3.669) 3.682 3.885 ( -7.055 0.000 2.796) 7.589 3.938 ( -8.636 0.000 -0.287) 8.641 4.150 ( 2.291 0.000 -3.396) 4.096 4.160 ( -0.286 0.000 -6.895) 6.901 4.179 ( 1.903 0.000 -3.064) 3.607 4.189 ( 0.322 0.000 -7.124) 7.132 4.369 ( 3.107 0.000 -4.411) 5.395 4.428 ( 3.303 0.000 -6.915) 7.664 4.540 ( -1.278 0.000 3.155) 3.404 4.649 ( -2.078 0.000 7.470) 7.753 5.123 ( -0.173 0.000 1.000) 1.014 5.142 ( -0.545 0.000 3.003) 3.052 5.322 ( 0.998 0.000 8.528) 8.586 5.366 ( 1.008 0.000 7.994) 8.057 5.387 ( -0.868 0.000 9.612) 9.651 5.388 ( 0.393 0.000 6.347) 6.359 5.414 ( -0.056 0.000 6.779) 6.779 5.515 ( -2.569 0.000 1.879) 3.183 5.530 ( 1.380 0.000 4.074) 4.301 5.562 ( 0.029 0.000 3.982) 3.982 5.633 ( 0.645 0.000 -0.949) 1.148 5.676 ( -0.526 0.000 0.306) 0.608 5.712 ( 0.884 0.000 2.131) 2.307 5.766 ( -0.985 0.000 -0.510) 1.109 5.922 ( -0.359 0.000 0.422) 0.554 5.941 ( -0.898 0.000 0.728) 1.156 5.985 ( 0.848 0.000 -3.844) 3.937 6.027 ( -0.105 0.000 -4.758) 4.759 6.330 ( 1.828 0.000 -1.405) 2.305 6.489 ( -2.115 0.000 -0.094) 2.117 6.877 ( 1.106 0.000 -2.694) 2.912 6.928 ( 0.243 0.000 4.229) 4.236 6.934 ( 0.663 0.000 -3.943) 3.999 6.973 ( -0.248 0.000 1.808) 1.825 6.995 ( -0.615 0.000 -5.692) 5.725 7.014 ( -0.712 0.000 -2.938) 3.023 7.122 ( 0.144 0.000 1.372) 1.380 7.134 ( -0.084 0.000 3.738) 3.739 7.355 ( 0.356 0.000 1.228) 1.279 7.358 ( 0.186 0.000 1.512) 1.523 7.580 ( 0.614 0.000 -3.733) 3.783 7.649 ( -1.075 0.000 -3.829) 3.977 7.660 ( 0.599 0.000 -10.613) 10.630 7.724 ( -0.967 0.000 -10.944) 10.987 7.838 ( 0.287 0.000 -6.308) 6.315 7.850 ( 0.060 0.000 -3.343) 3.343 8.045 ( 0.957 0.000 3.151) 3.293 8.103 ( 2.084 0.000 4.410) 4.878 8.143 ( -0.496 0.000 0.843) 0.978 8.168 ( -0.585 0.000 2.760) 2.822 8.319 ( 1.403 0.000 -1.735) 2.231 8.361 ( 0.882 0.000 -1.225) 1.509 8.458 ( -2.100 0.000 1.861) 2.806 8.483 ( -1.712 0.000 2.212) 2.797 ======================= Grid point 77 (33/48) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.654 0.000 2.106) 2.205 1.647 ( -0.836 0.000 2.161) 2.317 1.716 ( 1.009 0.000 8.534) 8.593 1.727 ( -0.010 0.000 8.303) 8.303 2.026 ( 4.477 0.000 13.065) 13.811 2.123 ( -5.454 0.000 12.758) 13.875 2.323 ( 0.815 0.000 17.117) 17.136 2.342 ( -1.055 0.000 17.561) 17.593 2.522 ( 1.915 0.000 15.074) 15.195 2.553 ( -1.425 0.000 12.691) 12.771 2.603 ( 1.021 0.000 8.435) 8.496 2.622 ( -0.820 0.000 7.689) 7.732 2.785 ( -0.341 0.000 -1.301) 1.345 2.806 ( -2.320 0.000 -1.473) 2.749 2.885 ( 3.706 0.000 7.796) 8.632 2.959 ( -3.758 0.000 8.236) 9.053 3.082 ( 3.445 0.000 2.401) 4.199 3.142 ( -2.817 0.000 0.333) 2.836 3.354 ( 5.653 0.000 5.399) 7.817 3.411 ( 5.667 0.000 3.451) 6.635 3.435 ( -2.921 0.000 11.509) 11.874 3.473 ( -0.267 0.000 11.431) 11.434 3.653 ( 3.651 0.000 4.576) 5.854 3.709 ( 1.640 0.000 1.739) 2.391 3.751 ( -6.660 0.000 0.750) 6.702 3.784 ( -6.792 0.000 -1.771) 7.019 4.160 ( 0.325 0.000 -6.565) 6.573 4.168 ( -0.173 0.000 -5.644) 5.646 4.193 ( 0.145 0.000 -7.035) 7.037 4.194 ( 0.177 0.000 -5.995) 5.998 4.442 ( 3.952 0.000 1.699) 4.302 4.504 ( -2.642 0.000 2.824) 3.867 4.506 ( 4.719 0.000 0.126) 4.721 4.591 ( -3.994 0.000 5.443) 6.752 5.123 ( 0.172 0.000 1.805) 1.813 5.130 ( -0.618 0.000 2.526) 2.601 5.344 ( 1.202 0.000 8.338) 8.424 5.367 ( -1.245 0.000 8.919) 9.005 5.391 ( 1.350 0.000 7.587) 7.706 5.407 ( 1.872 0.000 4.952) 5.294 5.409 ( -0.598 0.000 7.061) 7.086 5.458 ( -3.200 0.000 3.226) 4.543 5.554 ( 0.900 0.000 3.557) 3.669 5.562 ( -0.122 0.000 3.609) 3.611 5.650 ( 1.092 0.000 -0.061) 1.094 5.667 ( -0.616 0.000 0.168) 0.639 5.726 ( 0.753 0.000 1.478) 1.658 5.745 ( -1.184 0.000 0.295) 1.220 5.918 ( 0.025 0.000 0.104) 0.107 5.925 ( -0.692 0.000 0.267) 0.741 6.003 ( 0.999 0.000 -3.840) 3.967 6.019 ( -0.673 0.000 -4.261) 4.313 6.377 ( 3.030 0.000 -0.968) 3.180 6.437 ( -3.196 0.000 -0.460) 3.229 6.903 ( 1.500 0.000 -1.347) 2.016 6.925 ( -0.688 0.000 2.750) 2.834 6.951 ( 0.954 0.000 -4.326) 4.430 6.965 ( -0.554 0.000 -0.158) 0.576 6.986 ( -0.002 0.000 -3.701) 3.701 6.997 ( -0.967 0.000 -3.272) 3.412 7.126 ( 0.275 0.000 2.599) 2.613 7.131 ( -0.212 0.000 3.394) 3.400 7.361 ( 0.203 0.000 1.240) 1.256 7.361 ( 0.145 0.000 1.335) 1.343 7.597 ( 1.171 0.000 -4.127) 4.290 7.623 ( -1.524 0.000 -4.099) 4.373 7.677 ( 1.184 0.000 -10.532) 10.599 7.702 ( -1.346 0.000 -10.684) 10.768 7.844 ( 0.324 0.000 -5.724) 5.733 7.849 ( -0.209 0.000 -4.725) 4.730 8.077 ( 2.298 0.000 3.505) 4.191 8.120 ( -1.938 0.000 2.360) 3.054 8.139 ( 1.532 0.000 3.386) 3.716 8.158 ( -0.582 0.000 2.728) 2.789 8.356 ( 2.468 0.000 -0.859) 2.613 8.391 ( 2.250 0.000 0.099) 2.253 8.408 ( -2.946 0.000 0.485) 2.986 8.440 ( -2.741 0.000 1.582) 3.165 ======================= Grid point 80 (34/48) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 0.398 2.307) 2.341 1.643 ( 0.000 -1.167 3.288) 3.489 1.701 ( 0.000 1.290 8.779) 8.874 1.719 ( 0.000 0.169 8.468) 8.470 1.994 ( 0.000 4.004 11.869) 12.526 2.127 ( 0.000 -7.245 12.721) 14.640 2.338 ( 0.000 1.571 16.994) 17.066 2.383 ( 0.000 -1.835 18.421) 18.512 2.504 ( 0.000 4.956 14.040) 14.889 2.568 ( 0.000 -1.086 12.455) 12.502 2.595 ( 0.000 0.403 8.751) 8.760 2.614 ( 0.000 -1.030 7.416) 7.488 2.819 ( 0.000 1.152 4.330) 4.481 2.880 ( 0.000 -2.890 0.775) 2.992 2.880 ( 0.000 1.843 0.177) 1.852 2.922 ( 0.000 -2.683 3.687) 4.560 3.085 ( 0.000 2.319 3.795) 4.447 3.134 ( 0.000 -2.254 1.853) 2.918 3.244 ( 0.000 1.915 -1.836) 2.653 3.263 ( 0.000 0.176 -3.008) 3.013 3.431 ( 0.000 1.458 15.899) 15.966 3.464 ( 0.000 -1.290 16.147) 16.199 3.613 ( 0.000 1.521 7.894) 8.039 3.660 ( 0.000 -2.328 5.246) 5.740 3.999 ( 0.000 1.898 7.059) 7.310 4.040 ( 0.000 -1.502 5.566) 5.765 4.107 ( 0.000 -0.032 -4.406) 4.406 4.114 ( 0.000 -0.628 -3.883) 3.933 4.177 ( 0.000 0.805 -7.210) 7.255 4.188 ( 0.000 -0.011 -7.210) 7.210 4.351 ( 0.000 0.918 -9.563) 9.606 4.378 ( 0.000 -1.275 -9.824) 9.907 4.590 ( 0.000 2.811 4.152) 5.014 4.647 ( 0.000 -1.907 6.663) 6.930 5.130 ( 0.000 0.365 0.968) 1.034 5.141 ( 0.000 -0.542 2.245) 2.309 5.308 ( 0.000 0.122 8.778) 8.779 5.328 ( 0.000 -1.548 8.782) 8.917 5.392 ( 0.000 0.728 7.427) 7.463 5.405 ( 0.000 -0.065 9.149) 9.150 5.453 ( 0.000 2.701 5.408) 6.045 5.506 ( 0.000 -1.139 3.192) 3.389 5.522 ( 0.000 -0.825 3.904) 3.990 5.536 ( 0.000 -1.405 4.077) 4.312 5.663 ( 0.000 2.095 -0.150) 2.100 5.692 ( 0.000 -0.385 2.223) 2.256 5.711 ( 0.000 1.627 -0.802) 1.814 5.754 ( 0.000 -1.832 -0.926) 2.053 5.931 ( 0.000 0.337 0.817) 0.884 5.942 ( 0.000 -0.646 0.862) 1.077 5.978 ( 0.000 0.246 -4.331) 4.338 5.996 ( 0.000 -1.627 -5.031) 5.287 6.374 ( 0.000 4.411 -0.903) 4.502 6.468 ( 0.000 -3.507 -0.159) 3.511 6.885 ( 0.000 1.425 -2.191) 2.614 6.914 ( 0.000 -0.939 -1.181) 1.509 6.946 ( 0.000 1.310 1.485) 1.980 6.970 ( 0.000 -0.586 1.788) 1.882 7.001 ( 0.000 0.143 -5.572) 5.574 7.012 ( 0.000 -0.674 -3.760) 3.820 7.118 ( 0.000 -0.066 1.847) 1.848 7.125 ( 0.000 -0.608 3.440) 3.493 7.365 ( 0.000 0.775 1.340) 1.548 7.366 ( 0.000 0.600 1.573) 1.683 7.568 ( 0.000 -0.092 -4.146) 4.147 7.593 ( 0.000 -2.372 -5.653) 6.131 7.712 ( 0.000 1.757 -8.987) 9.157 7.733 ( 0.000 -0.276 -10.516) 10.519 7.839 ( 0.000 0.337 -5.443) 5.453 7.846 ( 0.000 -0.268 -3.463) 3.473 8.051 ( 0.000 0.905 2.645) 2.795 8.071 ( 0.000 -0.677 4.408) 4.460 8.150 ( 0.000 0.460 1.206) 1.290 8.165 ( 0.000 -0.733 2.124) 2.247 8.320 ( 0.000 1.116 -1.878) 2.185 8.344 ( 0.000 -0.855 -1.694) 1.897 8.481 ( 0.000 0.301 2.522) 2.540 8.492 ( 0.000 -0.567 2.345) 2.412 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.20 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.254 0.452 2.254) 2.312 1.645 ( 0.069 -0.987 2.578) 2.762 1.707 ( 0.598 1.010 8.828) 8.905 1.723 ( 0.312 -0.045 8.404) 8.410 2.007 ( 1.433 3.674 12.485) 13.093 2.120 ( -0.805 -5.925 12.864) 14.186 2.333 ( -0.380 1.378 17.114) 17.174 2.365 ( -1.477 -0.887 17.724) 17.807 2.529 ( 2.055 3.378 14.619) 15.144 2.563 ( -0.437 -0.644 11.959) 11.984 2.587 ( -0.534 0.097 8.721) 8.738 2.615 ( -0.069 -1.278 8.098) 8.198 2.816 ( -1.516 0.884 0.178) 1.764 2.847 ( -1.922 -1.174 1.328) 2.615 2.866 ( -0.696 1.832 2.901) 3.501 2.930 ( 0.710 -3.820 6.053) 7.193 3.089 ( 0.341 2.820 3.528) 4.530 3.147 ( 0.193 -2.418 0.712) 2.528 3.273 ( 3.507 1.762 1.050) 4.062 3.300 ( 3.802 -0.552 -0.908) 3.947 3.453 ( 1.891 0.787 14.029) 14.178 3.467 ( 0.118 -0.358 14.382) 14.387 3.625 ( 1.295 1.446 7.135) 7.394 3.667 ( 0.752 -2.042 4.903) 5.364 3.902 ( -7.465 1.237 1.886) 7.799 3.927 ( -8.206 -0.889 0.411) 8.265 4.147 ( 1.498 -0.077 -3.906) 4.184 4.152 ( 0.671 -0.496 -4.641) 4.715 4.189 ( 1.436 0.671 -5.092) 5.333 4.196 ( 0.837 0.185 -6.352) 6.410 4.378 ( 2.871 0.862 -5.135) 5.946 4.406 ( 2.857 -1.498 -6.125) 6.923 4.577 ( -1.342 2.611 4.104) 5.046 4.629 ( -1.906 -1.739 6.391) 6.892 5.127 ( -0.232 0.323 1.305) 1.364 5.136 ( -0.412 -0.453 2.257) 2.338 5.320 ( 1.178 0.192 8.552) 8.635 5.339 ( 1.131 -1.417 8.625) 8.814 5.390 ( -0.111 0.682 7.390) 7.422 5.402 ( -0.290 -0.017 8.784) 8.789 5.448 ( -0.531 2.402 5.214) 5.765 5.497 ( -1.330 -1.657 3.045) 3.713 5.530 ( 1.014 0.148 4.047) 4.175 5.543 ( 0.662 -1.034 3.862) 4.052 5.664 ( 0.146 1.856 -0.029) 1.862 5.684 ( -0.606 0.308 1.088) 1.283 5.711 ( -0.082 0.311 0.430) 0.537 5.743 ( -1.086 -1.838 -0.605) 2.219 5.931 ( 0.071 0.672 0.554) 0.874 5.941 ( -0.097 -0.092 0.880) 0.890 5.983 ( 0.537 -0.004 -4.305) 4.338 6.000 ( 0.260 -1.594 -4.857) 5.119 6.377 ( 0.380 3.475 -0.937) 3.620 6.453 ( -1.427 -2.941 -0.308) 3.284 6.893 ( 0.826 1.245 -2.152) 2.620 6.919 ( 0.487 -0.872 -0.814) 1.288 6.949 ( 0.273 1.121 1.120) 1.608 6.969 ( -0.158 -0.484 1.687) 1.762 6.995 ( -0.570 0.193 -5.400) 5.433 7.006 ( -0.599 -0.633 -3.977) 4.071 7.121 ( 0.294 0.024 2.099) 2.120 7.127 ( 0.209 -0.448 3.309) 3.346 7.360 ( -0.283 0.597 1.389) 1.538 7.367 ( -0.120 0.187 1.426) 1.443 7.578 ( 1.005 0.191 -4.317) 4.437 7.602 ( 0.939 -1.974 -5.287) 5.721 7.701 ( -1.089 1.546 -9.212) 9.404 7.722 ( -1.157 -0.395 -10.394) 10.466 7.841 ( 0.239 0.293 -5.535) 5.548 7.848 ( 0.104 -0.236 -4.069) 4.077 8.062 ( 1.241 1.317 3.210) 3.685 8.091 ( 1.730 -1.069 3.737) 4.255 8.148 ( -0.301 0.476 1.579) 1.677 8.161 ( -0.397 -0.569 2.462) 2.558 8.330 ( 1.108 0.918 -1.564) 2.126 8.352 ( 0.864 -0.822 -1.336) 1.791 8.462 ( -1.945 0.414 2.013) 2.829 8.475 ( -1.772 -0.638 2.171) 2.874 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.40 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 0.435 0.276 2.002) 2.067 1.643 ( -0.297 -0.323 1.951) 2.000 1.720 ( 0.611 0.345 8.650) 8.679 1.726 ( -0.047 -0.138 8.351) 8.352 2.046 ( 2.558 1.709 13.194) 13.548 2.093 ( -2.152 -2.209 13.146) 13.503 2.329 ( 0.101 0.490 17.306) 17.313 2.340 ( -1.022 -0.337 17.403) 17.436 2.554 ( 0.342 1.968 12.919) 13.073 2.560 ( -0.057 1.461 12.403) 12.489 2.588 ( 1.037 -1.394 9.168) 9.331 2.608 ( -0.728 -1.400 9.419) 9.550 2.783 ( -0.824 0.223 -1.082) 1.378 2.798 ( -2.267 -0.782 -0.932) 2.573 2.895 ( 2.344 0.971 7.248) 7.679 2.930 ( -1.013 -1.972 7.244) 7.576 3.102 ( 1.232 1.453 2.160) 2.880 3.131 ( -1.557 -0.961 0.865) 2.024 3.356 ( 4.230 0.405 7.398) 8.532 3.379 ( 2.935 -1.584 7.840) 8.519 3.464 ( -0.005 1.214 7.468) 7.566 3.477 ( 0.004 0.033 8.729) 8.729 3.666 ( 3.324 1.067 4.157) 5.428 3.693 ( 2.240 -1.153 2.686) 3.683 3.764 ( -6.525 0.875 0.062) 6.584 3.780 ( -6.683 -0.437 -1.110) 6.789 4.153 ( 0.038 -0.286 -6.230) 6.236 4.155 ( -0.171 -0.531 -5.992) 6.018 4.207 ( 0.418 0.666 -6.117) 6.167 4.208 ( 0.262 0.591 -6.451) 6.483 4.445 ( 3.528 0.431 0.601) 3.604 4.466 ( 2.378 -1.480 -0.213) 2.809 4.548 ( -1.024 1.778 4.041) 4.532 4.579 ( -3.173 -1.028 5.272) 6.238 5.124 ( -0.004 0.129 1.845) 1.850 5.128 ( -0.400 -0.193 2.170) 2.215 5.346 ( 1.367 0.363 8.581) 8.697 5.360 ( 0.407 -0.642 9.100) 9.132 5.389 ( 0.220 0.144 7.047) 7.052 5.397 ( -0.269 -0.375 7.686) 7.700 5.441 ( 0.155 1.740 4.429) 4.761 5.463 ( -1.932 0.003 3.522) 4.017 5.550 ( 0.811 -0.172 3.581) 3.676 5.555 ( 0.314 -0.512 3.593) 3.643 5.669 ( 0.280 1.278 0.322) 1.347 5.675 ( -0.371 0.558 0.476) 0.822 5.710 ( 0.108 -0.981 0.892) 1.330 5.721 ( -1.026 -1.656 0.218) 1.961 5.934 ( 0.218 1.048 0.436) 1.156 5.938 ( -0.228 0.773 0.624) 1.019 5.995 ( 0.600 -0.528 -4.319) 4.392 6.002 ( -0.120 -1.168 -4.562) 4.710 6.391 ( 1.210 1.160 -0.893) 1.899 6.421 ( -1.857 -1.296 -0.636) 2.352 6.912 ( 1.008 0.665 -1.521) 1.942 6.924 ( -0.168 -0.306 -0.125) 0.371 6.957 ( 0.526 0.529 -0.232) 0.781 6.965 ( -0.281 -0.103 1.000) 1.044 6.986 ( -0.191 0.045 -4.565) 4.569 6.992 ( -0.739 -0.419 -4.234) 4.319 7.128 ( 0.290 0.102 2.586) 2.605 7.130 ( 0.047 -0.097 3.009) 3.011 7.357 ( 0.082 0.050 1.309) 1.313 7.362 ( -0.358 -0.212 1.317) 1.381 7.602 ( 1.412 0.534 -4.195) 4.458 7.617 ( 0.167 -0.614 -4.039) 4.089 7.683 ( -0.340 0.522 -10.477) 10.495 7.696 ( -1.377 -0.513 -10.480) 10.583 7.846 ( 0.211 0.149 -5.476) 5.482 7.848 ( -0.063 -0.069 -4.988) 4.989 8.094 ( 1.927 1.244 2.967) 3.750 8.118 ( 0.284 -0.576 1.902) 2.008 8.139 ( -0.099 0.297 3.826) 3.839 8.151 ( -0.677 -0.562 3.037) 3.162 8.362 ( 2.154 0.523 -0.589) 2.294 8.378 ( 1.682 -0.832 -0.135) 1.881 8.417 ( -2.348 0.603 0.787) 2.549 8.432 ( -2.582 -0.627 1.322) 2.967 ======================= Grid point 90 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 0.000 0.000 1.218) 1.218 1.703 ( 0.000 0.000 1.316) 1.316 1.818 ( 0.000 0.000 4.238) 4.238 1.869 ( 0.000 0.000 5.846) 5.846 2.130 ( 0.000 0.000 6.609) 6.609 2.447 ( 0.000 0.000 9.194) 9.194 2.615 ( 0.000 0.000 8.622) 8.622 2.672 ( 0.000 0.000 11.979) 11.979 2.685 ( 0.000 0.000 -0.790) 0.790 2.710 ( 0.000 0.000 10.249) 10.249 2.749 ( 0.000 0.000 4.489) 4.489 2.755 ( 0.000 0.000 6.169) 6.169 2.800 ( 0.000 0.000 -2.914) 2.914 2.930 ( 0.000 0.000 4.480) 4.480 2.940 ( 0.000 0.000 5.908) 5.908 3.032 ( 0.000 0.000 0.831) 0.831 3.137 ( 0.000 0.000 -2.111) 2.111 3.147 ( 0.000 0.000 -4.563) 4.563 3.163 ( 0.000 0.000 -4.084) 4.084 3.190 ( 0.000 0.000 6.345) 6.345 3.657 ( 0.000 0.000 8.738) 8.738 3.720 ( 0.000 0.000 8.046) 8.046 3.759 ( 0.000 0.000 5.725) 5.725 3.788 ( 0.000 0.000 3.931) 3.931 4.004 ( 0.000 0.000 -1.479) 1.479 4.030 ( 0.000 0.000 -1.984) 1.984 4.030 ( 0.000 0.000 -5.405) 5.405 4.045 ( 0.000 0.000 -5.755) 5.755 4.108 ( 0.000 0.000 -0.272) 0.272 4.146 ( 0.000 0.000 1.875) 1.875 4.150 ( 0.000 0.000 -8.315) 8.315 4.187 ( 0.000 0.000 -8.181) 8.181 4.572 ( 0.000 0.000 -0.496) 0.496 4.783 ( 0.000 0.000 3.317) 3.317 5.108 ( 0.000 0.000 -1.333) 1.333 5.189 ( 0.000 0.000 1.073) 1.073 5.472 ( 0.000 0.000 6.160) 6.160 5.485 ( 0.000 0.000 3.375) 3.375 5.536 ( 0.000 0.000 0.204) 0.204 5.542 ( 0.000 0.000 7.845) 7.845 5.548 ( 0.000 0.000 5.244) 5.244 5.581 ( 0.000 0.000 7.593) 7.593 5.591 ( 0.000 0.000 3.561) 3.561 5.610 ( 0.000 0.000 -0.557) 0.557 5.636 ( 0.000 0.000 1.609) 1.609 5.703 ( 0.000 0.000 3.404) 3.404 5.753 ( 0.000 0.000 -1.599) 1.599 5.809 ( 0.000 0.000 5.315) 5.315 5.930 ( 0.000 0.000 -3.777) 3.777 5.933 ( 0.000 0.000 -0.037) 0.037 5.962 ( 0.000 0.000 -0.445) 0.445 5.963 ( 0.000 0.000 1.993) 1.993 6.308 ( 0.000 0.000 0.898) 0.898 6.544 ( 0.000 0.000 3.174) 3.174 6.743 ( 0.000 0.000 -6.278) 6.278 6.793 ( 0.000 0.000 -5.644) 5.644 6.872 ( 0.000 0.000 -5.844) 5.844 6.907 ( 0.000 0.000 -6.453) 6.453 7.096 ( 0.000 0.000 8.834) 8.834 7.101 ( 0.000 0.000 7.563) 7.563 7.207 ( 0.000 0.000 5.343) 5.343 7.238 ( 0.000 0.000 5.557) 5.557 7.354 ( 0.000 0.000 -1.987) 1.987 7.371 ( 0.000 0.000 -0.913) 0.913 7.467 ( 0.000 0.000 -7.799) 7.799 7.501 ( 0.000 0.000 -2.809) 2.809 7.533 ( 0.000 0.000 -6.983) 6.983 7.538 ( 0.000 0.000 -8.156) 8.156 7.763 ( 0.000 0.000 -1.193) 1.193 7.792 ( 0.000 0.000 -2.145) 2.145 8.110 ( 0.000 0.000 3.794) 3.794 8.162 ( 0.000 0.000 0.719) 0.719 8.179 ( 0.000 0.000 4.497) 4.497 8.215 ( 0.000 0.000 1.413) 1.413 8.266 ( 0.000 0.000 -2.006) 2.006 8.316 ( 0.000 0.000 -2.254) 2.254 8.524 ( 0.000 0.000 1.724) 1.724 8.538 ( 0.000 0.000 1.411) 1.411 ======================= Grid point 91 (38/48) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.358 0.000 1.267) 1.317 1.697 ( -0.625 0.000 1.326) 1.466 1.827 ( 0.908 0.000 4.227) 4.323 1.868 ( -0.178 0.000 5.475) 5.478 2.157 ( 2.897 0.000 6.867) 7.453 2.417 ( -3.278 0.000 8.484) 9.096 2.595 ( -0.773 0.000 9.770) 9.801 2.663 ( -1.018 0.000 11.327) 11.372 2.680 ( -0.403 0.000 -0.742) 0.844 2.732 ( -1.658 0.000 4.101) 4.424 2.745 ( -0.479 0.000 4.168) 4.196 2.751 ( 2.004 0.000 8.541) 8.773 2.792 ( -0.099 0.000 0.095) 0.138 2.913 ( -1.792 0.000 6.860) 7.091 2.953 ( 2.169 0.000 4.917) 5.374 3.071 ( 3.425 0.000 2.103) 4.019 3.127 ( -1.414 0.000 0.110) 1.418 3.182 ( -0.543 0.000 4.938) 4.967 3.203 ( 4.554 0.000 -4.734) 6.569 3.217 ( 6.735 0.000 -4.859) 8.305 3.670 ( 0.470 0.000 8.126) 8.140 3.690 ( -4.134 0.000 7.092) 8.208 3.760 ( 0.206 0.000 5.214) 5.218 3.797 ( 0.697 0.000 4.724) 4.775 3.883 ( -9.906 0.000 -2.192) 10.145 3.894 ( -8.826 0.000 -2.510) 9.176 4.028 ( -0.060 0.000 -5.334) 5.335 4.045 ( -0.002 0.000 -6.017) 6.017 4.061 ( -0.935 0.000 -5.138) 5.222 4.080 ( -1.256 0.000 -5.372) 5.517 4.311 ( 7.667 0.000 -3.550) 8.449 4.362 ( 11.309 0.000 1.077) 11.360 4.559 ( -1.442 0.000 -0.564) 1.548 4.760 ( -2.539 0.000 3.269) 4.139 5.114 ( 0.581 0.000 -1.089) 1.234 5.180 ( -0.902 0.000 0.947) 1.308 5.474 ( 0.063 0.000 5.048) 5.049 5.482 ( 0.123 0.000 4.258) 4.260 5.519 ( -1.210 0.000 1.144) 1.665 5.549 ( 0.468 0.000 7.615) 7.629 5.555 ( -0.268 0.000 4.706) 4.714 5.568 ( -1.060 0.000 7.330) 7.407 5.600 ( 0.798 0.000 2.993) 3.098 5.624 ( 1.477 0.000 -0.095) 1.480 5.631 ( -0.367 0.000 1.844) 1.880 5.699 ( -0.383 0.000 3.256) 3.278 5.753 ( 0.048 0.000 -1.160) 1.161 5.804 ( -0.735 0.000 4.021) 4.087 5.921 ( -0.699 0.000 -2.361) 2.462 5.926 ( -0.612 0.000 0.344) 0.702 5.969 ( 0.504 0.000 -0.809) 0.954 5.969 ( 0.522 0.000 1.417) 1.510 6.329 ( 2.228 0.000 1.105) 2.487 6.520 ( -2.475 0.000 2.948) 3.849 6.754 ( 1.148 0.000 -6.239) 6.344 6.800 ( 0.678 0.000 -5.668) 5.709 6.863 ( -0.893 0.000 -5.889) 5.957 6.896 ( -1.088 0.000 -6.289) 6.382 7.099 ( 0.299 0.000 8.710) 8.716 7.103 ( 0.242 0.000 7.670) 7.674 7.210 ( 0.314 0.000 5.253) 5.262 7.236 ( -0.275 0.000 5.448) 5.455 7.359 ( 0.501 0.000 -1.872) 1.938 7.372 ( 0.043 0.000 -0.983) 0.984 7.470 ( 0.308 0.000 -7.507) 7.513 7.503 ( 0.264 0.000 -3.463) 3.473 7.526 ( -0.925 0.000 -7.124) 7.184 7.533 ( -0.471 0.000 -7.523) 7.537 7.764 ( 0.110 0.000 -1.401) 1.406 7.787 ( -0.504 0.000 -2.197) 2.254 8.120 ( 0.966 0.000 3.473) 3.605 8.161 ( -0.133 0.000 0.754) 0.765 8.191 ( 1.047 0.000 3.929) 4.067 8.214 ( -0.076 0.000 1.642) 1.644 8.287 ( 2.097 0.000 -1.589) 2.631 8.333 ( 2.059 0.000 -1.580) 2.596 8.492 ( -3.071 0.000 1.304) 3.337 8.523 ( -1.860 0.000 1.492) 2.384 ======================= Grid point 92 (39/48) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.690 0.000 1.328) 1.497 1.683 ( -0.850 0.000 1.338) 1.585 1.846 ( 1.011 0.000 4.369) 4.484 1.861 ( -0.568 0.000 4.827) 4.860 2.233 ( 4.943 0.000 7.265) 8.787 2.332 ( -5.338 0.000 7.689) 9.360 2.602 ( 1.367 0.000 10.352) 10.442 2.635 ( -1.832 0.000 10.532) 10.690 2.677 ( 0.311 0.000 -0.212) 0.376 2.696 ( -1.671 0.000 1.591) 2.307 2.738 ( 0.048 0.000 3.775) 3.776 2.750 ( -1.035 0.000 2.661) 2.855 2.829 ( 2.821 0.000 8.040) 8.521 2.876 ( -2.165 0.000 8.082) 8.367 3.013 ( 3.764 0.000 4.579) 5.927 3.081 ( -3.278 0.000 3.134) 4.535 3.131 ( 2.695 0.000 3.239) 4.213 3.168 ( -1.223 0.000 3.438) 3.649 3.338 ( 9.570 0.000 -4.217) 10.458 3.380 ( 10.396 0.000 -3.979) 11.131 3.537 ( -10.874 0.000 -0.171) 10.875 3.585 ( -10.233 0.000 -0.030) 10.233 3.767 ( 0.452 0.000 4.582) 4.604 3.777 ( -0.903 0.000 2.766) 2.910 3.803 ( -1.235 0.000 2.760) 3.023 3.804 ( -0.176 0.000 5.170) 5.173 4.032 ( 0.508 0.000 -5.322) 5.346 4.045 ( -0.826 0.000 -5.593) 5.654 4.047 ( 0.366 0.000 -6.160) 6.171 4.060 ( -0.958 0.000 -5.469) 5.553 4.435 ( 5.465 0.000 -1.678) 5.717 4.516 ( -3.243 0.000 -0.856) 3.355 4.552 ( 8.793 0.000 2.587) 9.166 4.686 ( -5.489 0.000 3.114) 6.310 5.131 ( 1.231 0.000 -0.384) 1.289 5.157 ( -1.476 0.000 0.454) 1.544 5.479 ( 0.637 0.000 2.759) 2.831 5.494 ( 1.093 0.000 5.664) 5.768 5.497 ( -1.118 0.000 1.262) 1.686 5.524 ( -2.025 0.000 6.248) 6.568 5.556 ( 0.323 0.000 6.971) 6.979 5.561 ( -0.225 0.000 6.424) 6.428 5.615 ( 0.743 0.000 2.570) 2.676 5.625 ( -0.316 0.000 2.282) 2.303 5.659 ( 1.932 0.000 0.862) 2.116 5.687 ( -0.995 0.000 2.240) 2.451 5.758 ( 0.702 0.000 -0.073) 0.706 5.781 ( -1.508 0.000 1.554) 2.166 5.912 ( -0.124 0.000 -0.497) 0.513 5.915 ( -0.405 0.000 0.346) 0.533 5.977 ( 0.248 0.000 -0.262) 0.361 5.977 ( 0.219 0.000 0.643) 0.679 6.386 ( 3.673 0.000 1.658) 4.030 6.459 ( -3.816 0.000 2.367) 4.491 6.782 ( 1.673 0.000 -6.127) 6.351 6.807 ( -0.502 0.000 -5.866) 5.887 6.851 ( 0.200 0.000 -5.914) 5.918 6.870 ( -1.458 0.000 -6.010) 6.184 7.105 ( 0.255 0.000 8.401) 8.405 7.107 ( 0.055 0.000 8.003) 8.003 7.218 ( 0.542 0.000 5.144) 5.172 7.228 ( -0.498 0.000 5.234) 5.257 7.368 ( 0.401 0.000 -1.559) 1.610 7.372 ( -0.047 0.000 -1.207) 1.207 7.481 ( 0.888 0.000 -7.044) 7.100 7.503 ( -1.350 0.000 -7.034) 7.162 7.511 ( 0.542 0.000 -4.971) 5.000 7.522 ( -0.615 0.000 -6.393) 6.423 7.768 ( 0.311 0.000 -1.831) 1.857 7.776 ( -0.554 0.000 -2.146) 2.217 8.140 ( 1.039 0.000 2.284) 2.509 8.155 ( -0.543 0.000 1.156) 1.277 8.208 ( 0.554 0.000 2.966) 3.018 8.213 ( -0.110 0.000 2.180) 2.183 8.341 ( 3.724 0.000 -0.751) 3.799 8.394 ( 4.029 0.000 0.128) 4.031 8.420 ( -4.362 0.000 0.498) 4.391 8.469 ( -3.705 0.000 1.137) 3.875 ======================= Grid point 95 (40/48) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 0.848 1.378) 1.618 1.688 ( 0.000 -1.137 1.488) 1.873 1.833 ( 0.000 1.201 4.343) 4.505 1.860 ( 0.000 -0.961 5.011) 5.102 2.192 ( 0.000 5.438 7.352) 9.145 2.345 ( 0.000 -7.386 8.491) 11.254 2.615 ( 0.000 1.882 9.946) 10.122 2.673 ( 0.000 -2.437 9.066) 9.388 2.705 ( 0.000 1.039 1.502) 1.827 2.732 ( 0.000 1.457 6.240) 6.407 2.734 ( 0.000 -0.837 3.886) 3.976 2.750 ( 0.000 -0.352 5.468) 5.479 2.836 ( 0.000 3.302 1.613) 3.675 2.910 ( 0.000 -2.659 5.282) 5.913 2.956 ( 0.000 2.246 4.724) 5.230 3.012 ( 0.000 -2.076 3.104) 3.735 3.130 ( 0.000 -0.399 -1.912) 1.953 3.130 ( 0.000 -0.919 -0.775) 1.202 3.174 ( 0.000 1.794 -3.254) 3.716 3.202 ( 0.000 -0.330 -0.185) 0.379 3.673 ( 0.000 1.256 8.453) 8.546 3.704 ( 0.000 -1.291 8.023) 8.126 3.766 ( 0.000 0.522 5.799) 5.823 3.780 ( 0.000 -0.628 4.820) 4.860 4.006 ( 0.000 0.287 -1.844) 1.866 4.018 ( 0.000 -0.731 -2.173) 2.293 4.039 ( 0.000 0.530 -5.366) 5.392 4.046 ( 0.000 -0.039 -5.704) 5.704 4.118 ( 0.000 0.819 0.390) 0.907 4.137 ( 0.000 -0.768 1.652) 1.822 4.158 ( 0.000 0.690 -8.528) 8.556 4.177 ( 0.000 -0.800 -8.669) 8.706 4.634 ( 0.000 4.820 0.610) 4.859 4.740 ( 0.000 -3.827 2.428) 4.532 5.124 ( 0.000 1.382 -0.766) 1.580 5.164 ( 0.000 -1.905 0.390) 1.944 5.474 ( 0.000 0.348 6.600) 6.609 5.499 ( 0.000 -1.748 6.020) 6.268 5.501 ( 0.000 1.606 3.641) 3.979 5.541 ( 0.000 -1.551 3.847) 4.148 5.562 ( 0.000 0.784 4.222) 4.294 5.570 ( 0.000 -0.042 3.595) 3.595 5.612 ( 0.000 0.912 6.025) 6.094 5.621 ( 0.000 0.150 3.849) 3.852 5.665 ( 0.000 3.052 -1.087) 3.240 5.713 ( 0.000 1.008 2.063) 2.296 5.734 ( 0.000 -1.663 -1.116) 2.003 5.762 ( 0.000 -3.800 2.008) 4.298 5.922 ( 0.000 0.254 -0.962) 0.995 5.933 ( 0.000 -0.212 0.359) 0.417 5.955 ( 0.000 -0.375 -0.240) 0.446 5.957 ( 0.000 -0.390 1.113) 1.179 6.383 ( 0.000 5.398 1.611) 5.633 6.496 ( 0.000 -4.090 2.717) 4.911 6.762 ( 0.000 1.425 -6.335) 6.494 6.787 ( 0.000 -0.619 -5.988) 6.020 6.875 ( 0.000 0.364 -5.812) 5.823 6.892 ( 0.000 -1.041 -6.159) 6.246 7.100 ( 0.000 0.266 8.616) 8.620 7.102 ( 0.000 0.076 7.921) 7.921 7.210 ( 0.000 0.388 5.301) 5.315 7.226 ( 0.000 -0.893 5.460) 5.533 7.368 ( 0.000 1.002 -2.194) 2.412 7.380 ( 0.000 0.240 -1.417) 1.437 7.461 ( 0.000 -0.020 -5.980) 5.980 7.480 ( 0.000 -1.410 -3.543) 3.813 7.541 ( 0.000 0.409 -7.480) 7.491 7.544 ( 0.000 0.179 -7.772) 7.774 7.770 ( 0.000 0.580 -1.542) 1.647 7.785 ( 0.000 -0.605 -2.020) 2.109 8.124 ( 0.000 1.146 3.580) 3.759 8.151 ( 0.000 -1.012 2.615) 2.804 8.185 ( 0.000 0.604 2.578) 2.648 8.203 ( 0.000 -0.867 1.565) 1.789 8.282 ( 0.000 1.174 -2.022) 2.338 8.306 ( 0.000 -0.847 -2.199) 2.357 8.526 ( 0.000 0.195 1.686) 1.697 8.533 ( 0.000 -0.357 1.523) 1.564 ======================= Grid point 96 (41/48) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.147 0.678 1.355) 1.522 1.685 ( -0.328 -0.920 1.417) 1.721 1.839 ( 0.604 0.946 4.339) 4.482 1.860 ( 0.018 -0.756 4.894) 4.952 2.211 ( 1.971 4.641 7.432) 8.981 2.338 ( -0.855 -5.895 8.322) 10.234 2.611 ( -0.376 1.664 9.908) 10.054 2.651 ( -1.705 -1.351 9.667) 9.909 2.700 ( -0.454 1.331 1.062) 1.762 2.725 ( -0.910 -0.440 2.923) 3.093 2.727 ( -1.009 -0.576 4.922) 5.057 2.747 ( -0.242 -1.037 2.920) 3.108 2.834 ( 0.197 3.169 5.296) 6.175 2.895 ( -1.177 -1.920 6.337) 6.726 2.976 ( 2.172 2.273 5.238) 6.109 3.039 ( 2.189 -2.721 4.308) 5.545 3.139 ( 0.030 0.962 0.781) 1.240 3.162 ( 1.210 -0.973 1.841) 2.408 3.215 ( 4.723 0.490 -4.472) 6.523 3.222 ( 4.498 0.108 -4.430) 6.314 3.676 ( -0.551 0.471 7.961) 7.994 3.686 ( -2.843 -0.318 7.511) 8.037 3.768 ( 0.293 0.649 5.238) 5.287 3.786 ( 0.349 -0.864 4.978) 5.065 3.889 ( -9.356 0.365 -2.137) 9.604 3.894 ( -8.843 -0.066 -2.287) 9.135 4.031 ( -0.358 0.195 -5.350) 5.366 4.037 ( -0.352 -0.363 -5.507) 5.530 4.073 ( -0.764 0.579 -5.856) 5.934 4.079 ( -1.036 -0.055 -5.860) 5.951 4.312 ( 7.941 0.321 -2.660) 8.381 4.334 ( 9.301 -1.594 -0.602) 9.456 4.625 ( -0.876 4.724 0.924) 4.893 4.722 ( -1.905 -3.357 2.589) 4.648 5.126 ( 0.243 1.113 -0.654) 1.314 5.159 ( -0.501 -1.603 0.328) 1.712 5.482 ( 0.794 0.445 6.010) 6.078 5.493 ( -0.122 0.902 4.256) 4.353 5.508 ( 0.253 -0.509 4.079) 4.118 5.532 ( -0.474 -1.114 5.120) 5.261 5.567 ( -0.155 0.548 5.038) 5.070 5.572 ( -0.112 0.003 4.911) 4.912 5.606 ( -0.265 0.613 4.055) 4.109 5.618 ( -0.255 -0.372 3.689) 3.716 5.668 ( 0.491 3.022 -0.868) 3.183 5.710 ( -0.352 1.025 2.149) 2.407 5.733 ( -0.064 -1.687 -0.588) 1.787 5.759 ( -0.379 -3.481 1.613) 3.855 5.922 ( 0.020 0.495 -0.709) 0.865 5.930 ( -0.195 0.128 -0.011) 0.234 5.958 ( 0.321 -0.499 -0.130) 0.608 5.962 ( 0.391 -0.559 1.000) 1.210 6.387 ( 0.447 4.255 1.692) 4.601 6.479 ( -1.706 -3.449 2.587) 4.637 6.770 ( 0.840 1.218 -6.218) 6.392 6.793 ( 0.583 -0.658 -5.935) 5.999 6.868 ( -0.695 0.493 -5.885) 5.947 6.884 ( -0.769 -0.858 -6.136) 6.243 7.103 ( 0.264 0.252 8.540) 8.548 7.105 ( 0.244 0.073 7.982) 7.986 7.213 ( 0.264 0.333 5.243) 5.260 7.226 ( -0.002 -0.734 5.388) 5.438 7.367 ( -0.066 0.708 -1.777) 1.914 7.378 ( -0.199 0.045 -1.465) 1.479 7.467 ( 0.637 0.154 -6.080) 6.116 7.485 ( 0.483 -1.197 -4.519) 4.700 7.534 ( -0.763 0.389 -7.058) 7.110 7.537 ( -0.682 0.143 -7.424) 7.457 7.770 ( -0.017 0.466 -1.663) 1.727 7.781 ( -0.326 -0.467 -2.061) 2.138 8.133 ( 0.760 1.016 3.077) 3.328 8.154 ( 0.187 -0.715 1.828) 1.971 8.193 ( 0.786 0.365 2.924) 3.050 8.206 ( 0.331 -0.641 1.965) 2.093 8.299 ( 1.877 1.020 -1.627) 2.686 8.323 ( 1.904 -0.900 -1.614) 2.653 8.499 ( -2.721 0.569 1.392) 3.109 8.514 ( -2.127 -0.693 1.481) 2.682 ======================= Grid point 97 (42/48) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.322 0.216 1.306) 1.362 1.677 ( -0.436 -0.389 1.315) 1.439 1.851 ( 0.602 0.371 4.412) 4.469 1.859 ( -0.204 -0.249 4.635) 4.646 2.259 ( 2.874 2.130 7.654) 8.449 2.309 ( -2.243 -1.950 7.985) 8.520 2.608 ( 0.237 0.492 9.885) 9.900 2.622 ( -1.251 -0.769 10.038) 10.145 2.694 ( -0.018 1.148 0.592) 1.291 2.703 ( -0.970 0.488 0.877) 1.396 2.716 ( 0.006 -1.222 3.317) 3.535 2.730 ( -1.270 -1.364 2.249) 2.921 2.850 ( 1.317 1.380 8.361) 8.576 2.874 ( -1.127 -0.521 7.876) 7.973 3.028 ( 2.894 1.381 5.598) 6.451 3.064 ( -0.325 -1.494 5.735) 5.935 3.135 ( 0.415 0.567 1.423) 1.587 3.156 ( -1.144 -1.000 2.346) 2.795 3.352 ( 9.669 1.022 -3.880) 10.468 3.372 ( 10.106 -0.712 -3.836) 10.833 3.551 ( -10.561 1.089 0.277) 10.620 3.575 ( -10.274 -0.873 0.286) 10.315 3.774 ( 0.349 0.605 4.165) 4.223 3.787 ( 0.484 0.220 4.013) 4.048 3.793 ( -1.510 -0.067 3.301) 3.630 3.805 ( -1.142 -0.318 3.680) 3.866 4.028 ( 0.053 -0.161 -5.125) 5.127 4.031 ( -0.265 -0.456 -5.262) 5.288 4.064 ( -0.291 0.533 -6.598) 6.626 4.065 ( -0.482 0.285 -6.365) 6.390 4.434 ( 4.747 0.268 -1.378) 4.951 4.461 ( 3.073 -2.263 -0.659) 3.873 4.617 ( 0.944 3.164 2.376) 4.068 4.670 ( -3.513 -1.529 2.960) 4.841 5.133 ( 0.568 0.329 -0.311) 0.726 5.146 ( -0.747 -0.746 0.094) 1.060 5.493 ( 0.421 0.897 2.074) 2.299 5.503 ( -0.311 0.215 1.515) 1.562 5.508 ( 1.222 1.225 6.936) 7.149 5.532 ( -0.213 -0.387 7.446) 7.459 5.550 ( -0.722 0.362 6.566) 6.615 5.561 ( -0.958 -0.330 6.708) 6.784 5.609 ( 0.401 -0.293 2.214) 2.269 5.615 ( -0.165 -0.660 2.354) 2.450 5.683 ( 1.018 2.143 0.311) 2.392 5.700 ( -0.693 1.284 1.614) 2.176 5.735 ( 0.381 -1.863 0.363) 1.936 5.747 ( -0.761 -2.578 0.995) 2.866 5.923 ( 0.136 0.801 -0.474) 0.940 5.927 ( -0.216 0.685 -0.414) 0.829 5.965 ( 0.311 -0.717 0.194) 0.805 5.967 ( 0.076 -0.729 0.647) 0.978 6.404 ( 1.463 1.441 1.941) 2.825 6.440 ( -2.224 -1.516 2.280) 3.527 6.790 ( 1.091 0.601 -5.946) 6.075 6.802 ( 0.024 -0.408 -5.795) 5.810 6.857 ( -0.160 0.456 -6.108) 6.127 6.867 ( -0.976 -0.349 -6.151) 6.237 7.108 ( 0.194 0.191 8.367) 8.372 7.109 ( 0.100 0.108 8.157) 8.158 7.219 ( 0.375 0.125 5.171) 5.186 7.224 ( -0.172 -0.301 5.240) 5.251 7.367 ( 0.132 0.110 -1.316) 1.327 7.372 ( -0.353 -0.186 -1.315) 1.374 7.484 ( 1.085 0.359 -6.838) 6.933 7.495 ( 0.360 -0.558 -7.044) 7.075 7.516 ( -0.764 0.330 -5.486) 5.548 7.522 ( -0.851 -0.119 -6.227) 6.286 7.771 ( 0.123 0.199 -1.907) 1.921 7.775 ( -0.320 -0.140 -2.063) 2.092 8.146 ( 0.605 0.455 1.916) 2.060 8.154 ( -0.222 -0.166 1.341) 1.370 8.207 ( 0.507 0.059 2.709) 2.757 8.211 ( 0.057 -0.202 2.374) 2.384 8.352 ( 3.644 0.960 -0.449) 3.795 8.378 ( 3.493 -1.143 0.003) 3.675 8.433 ( -3.767 0.993 0.670) 3.953 8.457 ( -3.724 -0.974 1.007) 3.979 ======================= Grid point 105 (43/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 -0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 -0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 -0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 -0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 -0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 -0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 -0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 -0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.944 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 -0.000) 0.000 7.263 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 -0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 -0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 8.159 ( 0.000 0.000 0.000) 0.000 8.170 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 -0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 107 (44/48) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.401 0.000 0.000) 0.401 1.711 ( -0.614 0.000 0.000) 0.614 1.869 ( 0.935 0.000 0.000) 0.935 1.925 ( -0.472 0.000 0.000) 0.472 2.231 ( 3.002 0.000 0.000) 3.002 2.517 ( -4.603 0.000 0.000) 4.603 2.650 ( -0.446 0.000 0.000) 0.446 2.711 ( 0.065 0.000 -0.000) 0.065 2.738 ( 0.196 0.000 0.000) 0.196 2.773 ( -3.035 0.000 0.000) 3.035 2.785 ( -1.220 0.000 -0.000) 1.220 2.792 ( -0.877 0.000 0.000) 0.877 2.862 ( 3.187 0.000 0.000) 3.187 3.010 ( -1.585 0.000 0.000) 1.585 3.030 ( 1.628 0.000 0.000) 1.628 3.097 ( 6.535 0.000 0.000) 6.535 3.124 ( 0.304 0.000 0.000) 0.304 3.130 ( 2.495 0.000 -0.000) 2.495 3.140 ( 7.552 0.000 0.000) 7.552 3.247 ( -1.256 0.000 0.000) 1.256 3.779 ( 2.046 0.000 0.000) 2.046 3.800 ( -14.838 0.000 -0.000) 14.838 3.807 ( -0.081 0.000 0.000) 0.081 3.814 ( 0.126 0.000 0.000) 0.126 3.833 ( -13.529 0.000 0.000) 13.529 3.847 ( 1.459 0.000 0.000) 1.459 3.971 ( -0.071 0.000 0.000) 0.071 3.983 ( -0.364 0.000 0.000) 0.364 3.998 ( -0.749 0.000 0.000) 0.749 4.028 ( -0.707 0.000 0.000) 0.707 4.272 ( 8.865 0.000 0.000) 8.865 4.378 ( 12.019 0.000 0.000) 12.019 4.549 ( -1.548 0.000 0.000) 1.548 4.789 ( -2.552 0.000 0.000) 2.552 5.100 ( 0.847 0.000 0.000) 0.847 5.189 ( -1.058 0.000 0.000) 1.058 5.511 ( -0.529 0.000 0.000) 0.529 5.526 ( -1.034 0.000 0.000) 1.034 5.546 ( 0.453 0.000 0.000) 0.453 5.605 ( 0.643 0.000 0.000) 0.643 5.613 ( 0.778 0.000 -0.000) 0.778 5.616 ( 1.221 0.000 0.000) 1.221 5.623 ( -1.466 0.000 0.000) 1.466 5.678 ( -0.518 0.000 0.000) 0.518 5.687 ( 0.914 0.000 0.000) 0.914 5.712 ( 0.098 0.000 -0.000) 0.098 5.759 ( -1.028 0.000 -0.000) 1.028 5.800 ( -2.015 0.000 0.000) 2.015 5.923 ( -0.036 0.000 0.000) 0.036 5.939 ( -0.424 0.000 0.000) 0.424 5.957 ( 1.094 0.000 0.000) 1.094 5.987 ( 0.239 0.000 -0.000) 0.239 6.349 ( 2.502 0.000 0.000) 2.502 6.567 ( -2.879 0.000 0.000) 2.879 6.681 ( 1.190 0.000 0.000) 1.190 6.736 ( 0.628 0.000 0.000) 0.628 6.794 ( -0.999 0.000 0.000) 0.999 6.815 ( -0.747 0.000 0.000) 0.747 7.234 ( 0.580 0.000 -0.000) 0.580 7.267 ( 0.393 0.000 0.000) 0.393 7.276 ( -0.465 0.000 -0.000) 0.465 7.282 ( 0.340 0.000 0.000) 0.340 7.293 ( 0.051 0.000 -0.000) 0.051 7.319 ( -0.269 0.000 0.000) 0.269 7.364 ( 0.645 0.000 0.000) 0.645 7.423 ( -0.784 0.000 0.000) 0.784 7.464 ( 0.012 0.000 0.000) 0.012 7.476 ( -0.253 0.000 0.000) 0.253 7.753 ( -0.102 0.000 0.000) 0.102 7.766 ( -0.489 0.000 0.000) 0.489 8.160 ( 0.109 0.000 0.000) 0.109 8.169 ( -0.078 0.000 0.000) 0.078 8.231 ( 0.166 0.000 0.000) 0.166 8.248 ( -0.227 0.000 -0.000) 0.227 8.258 ( 2.602 0.000 0.000) 2.602 8.309 ( 3.862 0.000 0.000) 3.862 8.506 ( -3.386 0.000 0.000) 3.386 8.538 ( -1.922 0.000 0.000) 1.922 ======================= Grid point 109 (45/48) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.710 0.000 0.000) 0.710 1.697 ( -0.844 0.000 0.000) 0.844 1.890 ( 1.238 0.000 -0.000) 1.238 1.912 ( -0.945 0.000 0.000) 0.945 2.309 ( 5.150 0.000 0.000) 5.150 2.414 ( -5.887 0.000 0.000) 5.887 2.655 ( 1.133 0.000 0.000) 1.133 2.692 ( -2.458 0.000 0.000) 2.458 2.738 ( 0.221 0.000 -0.000) 0.221 2.749 ( 0.983 0.000 0.000) 0.983 2.757 ( -1.469 0.000 -0.000) 1.469 2.771 ( -1.269 0.000 0.000) 1.269 2.923 ( 3.092 0.000 0.000) 3.092 2.974 ( -2.296 0.000 0.000) 2.296 3.070 ( 2.476 0.000 0.000) 2.476 3.112 ( -1.675 0.000 0.000) 1.675 3.180 ( 2.584 0.000 -0.000) 2.584 3.220 ( -1.676 0.000 0.000) 1.676 3.271 ( 11.674 0.000 0.000) 11.674 3.326 ( 12.012 0.000 0.000) 12.012 3.520 ( -14.541 0.000 0.000) 14.541 3.573 ( -13.909 0.000 0.000) 13.909 3.809 ( 0.447 0.000 0.000) 0.447 3.810 ( 0.188 0.000 0.000) 0.188 3.832 ( 1.996 0.000 0.000) 1.996 3.859 ( -0.470 0.000 0.000) 0.470 3.972 ( 0.133 0.000 0.000) 0.133 3.982 ( -0.849 0.000 0.000) 0.849 3.985 ( 0.884 0.000 0.000) 0.884 4.009 ( -1.344 0.000 0.000) 1.344 4.412 ( 6.105 0.000 0.000) 6.105 4.502 ( -3.536 0.000 0.000) 3.536 4.579 ( 9.102 0.000 0.000) 9.102 4.715 ( -5.518 0.000 0.000) 5.518 5.125 ( 1.719 0.000 0.000) 1.719 5.160 ( -1.880 0.000 0.000) 1.880 5.504 ( -0.079 0.000 0.000) 0.079 5.509 ( -0.660 0.000 0.000) 0.660 5.561 ( 1.214 0.000 0.000) 1.214 5.590 ( -1.810 0.000 0.000) 1.810 5.618 ( 0.636 0.000 0.000) 0.636 5.623 ( 0.158 0.000 0.000) 0.158 5.641 ( 1.341 0.000 -0.000) 1.341 5.664 ( -0.996 0.000 0.000) 0.996 5.713 ( 1.857 0.000 0.000) 1.857 5.718 ( 0.608 0.000 -0.000) 0.608 5.736 ( -1.235 0.000 -0.000) 1.235 5.755 ( -2.538 0.000 -0.000) 2.538 5.925 ( 0.215 0.000 0.000) 0.215 5.931 ( -0.435 0.000 -0.000) 0.435 5.978 ( 0.926 0.000 0.000) 0.926 5.989 ( -0.205 0.000 -0.000) 0.205 6.414 ( 4.171 0.000 0.000) 4.171 6.496 ( -4.399 0.000 0.000) 4.399 6.711 ( 1.828 0.000 0.000) 1.828 6.740 ( -0.783 0.000 0.000) 0.783 6.780 ( 0.154 0.000 0.000) 0.154 6.797 ( -1.155 0.000 0.000) 1.155 7.248 ( 0.876 0.000 0.000) 0.876 7.264 ( -0.804 0.000 0.000) 0.804 7.276 ( 0.506 0.000 -0.000) 0.506 7.283 ( -0.271 0.000 -0.000) 0.271 7.299 ( 0.628 0.000 -0.000) 0.628 7.311 ( -0.537 0.000 0.000) 0.537 7.381 ( 1.119 0.000 0.000) 1.119 7.404 ( -1.206 0.000 0.000) 1.206 7.466 ( 0.147 0.000 0.000) 0.147 7.470 ( -0.307 0.000 0.000) 0.307 7.752 ( 0.043 0.000 0.000) 0.043 7.756 ( -0.396 0.000 0.000) 0.396 8.163 ( 0.177 0.000 0.000) 0.177 8.167 ( -0.161 0.000 0.000) 0.161 8.236 ( 0.314 0.000 0.000) 0.314 8.242 ( -0.349 0.000 0.000) 0.349 8.330 ( 4.815 0.000 0.000) 4.815 8.395 ( 4.904 0.000 0.000) 4.904 8.425 ( -4.979 0.000 0.000) 4.979 8.481 ( -4.046 0.000 0.000) 4.046 ======================= Grid point 115 (46/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 0.000 0.952 0.000) 0.952 1.703 ( 0.000 -1.086 0.000) 1.086 1.876 ( 0.000 1.395 0.000) 1.395 1.911 ( 0.000 -1.462 0.000) 1.462 2.271 ( 0.000 5.961 0.000) 5.961 2.439 ( 0.000 -8.341 0.000) 8.341 2.686 ( 0.000 2.239 -0.000) 2.239 2.719 ( 0.000 0.314 0.000) 0.314 2.757 ( 0.000 1.594 0.000) 1.594 2.770 ( 0.000 -1.436 0.000) 1.436 2.784 ( 0.000 -1.726 0.000) 1.726 2.800 ( 0.000 -1.914 -0.000) 1.914 2.888 ( 0.000 5.379 0.000) 5.379 2.993 ( 0.000 -3.725 0.000) 3.725 3.044 ( 0.000 2.208 0.000) 2.208 3.046 ( 0.000 0.729 0.000) 0.729 3.056 ( 0.000 -0.098 -0.000) 0.098 3.088 ( 0.000 -1.392 -0.000) 1.392 3.154 ( 0.000 2.909 -0.000) 2.909 3.224 ( 0.000 -2.932 -0.000) 2.932 3.768 ( 0.000 0.846 0.000) 0.846 3.791 ( 0.000 -1.144 0.000) 1.144 3.827 ( 0.000 0.334 0.000) 0.334 3.829 ( 0.000 0.275 -0.000) 0.275 3.978 ( 0.000 0.279 0.000) 0.279 3.982 ( 0.000 -0.240 0.000) 0.240 4.011 ( 0.000 0.362 0.000) 0.362 4.019 ( 0.000 0.802 0.000) 0.802 4.023 ( 0.000 -0.766 -0.000) 0.766 4.036 ( 0.000 -0.547 0.000) 0.547 4.128 ( 0.000 1.389 0.000) 1.389 4.166 ( 0.000 -1.839 0.000) 1.839 4.637 ( 0.000 5.659 0.000) 5.659 4.760 ( 0.000 -4.536 0.000) 4.536 5.115 ( 0.000 1.877 0.000) 1.877 5.166 ( 0.000 -2.418 0.000) 2.418 5.522 ( 0.000 0.487 0.000) 0.487 5.535 ( 0.000 -0.474 0.000) 0.474 5.589 ( 0.000 3.780 0.000) 3.780 5.599 ( 0.000 -0.026 0.000) 0.026 5.602 ( 0.000 -0.115 -0.000) 0.115 5.613 ( 0.000 1.262 -0.000) 1.262 5.650 ( 0.000 -1.880 0.000) 1.880 5.658 ( 0.000 1.844 0.000) 1.844 5.661 ( 0.000 -1.756 -0.000) 1.756 5.738 ( 0.000 1.355 0.000) 1.355 5.739 ( 0.000 -5.416 -0.000) 5.416 5.761 ( 0.000 -0.704 0.000) 0.704 5.929 ( 0.000 0.453 0.000) 0.453 5.940 ( 0.000 -0.406 0.000) 0.406 5.954 ( 0.000 0.828 0.000) 0.828 5.975 ( 0.000 -0.845 -0.000) 0.845 6.409 ( 0.000 6.110 0.000) 6.110 6.539 ( 0.000 -4.768 0.000) 4.768 6.688 ( 0.000 1.410 0.000) 1.410 6.718 ( 0.000 -1.027 0.000) 1.027 6.807 ( 0.000 0.258 0.000) 0.258 6.816 ( 0.000 -0.477 0.000) 0.477 7.240 ( 0.000 0.963 0.000) 0.963 7.265 ( 0.000 -1.155 0.000) 1.155 7.277 ( 0.000 0.946 -0.000) 0.946 7.281 ( 0.000 0.190 0.000) 0.190 7.291 ( 0.000 0.029 0.000) 0.029 7.309 ( 0.000 -1.010 0.000) 1.010 7.379 ( 0.000 1.565 0.000) 1.565 7.414 ( 0.000 -1.368 0.000) 1.368 7.470 ( 0.000 0.397 0.000) 0.397 7.477 ( 0.000 -0.172 0.000) 0.172 7.757 ( 0.000 0.262 0.000) 0.262 7.766 ( 0.000 -0.409 0.000) 0.409 8.167 ( 0.000 0.470 0.000) 0.470 8.171 ( 0.000 0.060 0.000) 0.060 8.230 ( 0.000 0.147 -0.000) 0.147 8.240 ( 0.000 -0.692 0.000) 0.692 8.245 ( 0.000 0.749 0.000) 0.749 8.262 ( 0.000 -0.565 -0.000) 0.565 8.544 ( 0.000 0.149 0.000) 0.149 8.549 ( 0.000 -0.269 0.000) 0.269 ======================= Grid point 117 (47/48) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.127 0.736 0.000) 0.747 1.700 ( -0.380 -0.893 0.000) 0.971 1.883 ( 0.612 1.129 -0.000) 1.284 1.911 ( -0.095 -1.162 0.000) 1.166 2.290 ( 2.005 5.112 0.000) 5.491 2.430 ( -1.122 -6.478 0.000) 6.575 2.675 ( -0.786 1.953 0.000) 2.105 2.712 ( -0.825 -0.554 0.000) 0.993 2.746 ( -1.046 1.029 0.000) 1.467 2.755 ( -1.245 -0.430 0.000) 1.318 2.773 ( -1.137 -1.164 0.000) 1.627 2.777 ( -1.865 -1.386 0.000) 2.323 2.908 ( 1.760 3.274 0.000) 3.718 2.978 ( -0.842 -2.660 0.000) 2.791 3.060 ( 1.603 2.301 0.000) 2.805 3.107 ( 1.821 -1.584 0.000) 2.414 3.114 ( 7.058 1.190 -0.000) 7.157 3.135 ( 7.393 -0.535 0.000) 7.412 3.157 ( 0.039 2.244 0.000) 2.244 3.215 ( -0.911 -2.555 -0.000) 2.713 3.785 ( 1.619 0.502 0.000) 1.695 3.799 ( 0.908 -0.691 -0.000) 1.141 3.814 ( -14.356 0.998 0.000) 14.391 3.826 ( 0.166 0.959 0.000) 0.973 3.830 ( -13.736 -0.338 -0.000) 13.740 3.844 ( 0.936 -0.438 0.000) 1.033 3.974 ( -0.256 0.185 0.000) 0.316 3.978 ( -0.364 -0.225 0.000) 0.428 4.004 ( -0.703 0.397 0.000) 0.808 4.017 ( -0.665 -0.766 0.000) 1.014 4.284 ( 8.797 1.223 0.000) 8.882 4.330 ( 9.575 -2.785 0.000) 9.971 4.632 ( -0.387 5.621 0.000) 5.635 4.745 ( -1.677 -3.914 0.000) 4.258 5.118 ( 0.347 1.509 0.000) 1.548 5.160 ( -0.590 -2.069 0.000) 2.151 5.517 ( -0.396 0.560 0.000) 0.686 5.528 ( -0.673 -0.149 0.000) 0.690 5.593 ( 0.433 3.755 0.000) 3.780 5.607 ( 0.669 -0.109 0.000) 0.677 5.610 ( 0.635 -0.244 0.000) 0.680 5.620 ( 0.715 0.949 -0.000) 1.188 5.648 ( -0.968 1.782 0.000) 2.028 5.651 ( 0.093 -1.631 0.000) 1.633 5.668 ( 0.701 -1.470 -0.000) 1.628 5.732 ( -0.763 -4.838 0.000) 4.898 5.733 ( -0.514 1.124 -0.000) 1.236 5.752 ( -0.904 -0.599 0.000) 1.084 5.929 ( 0.034 0.557 0.000) 0.558 5.943 ( 0.034 -0.451 -0.000) 0.452 5.955 ( 0.339 0.676 0.000) 0.757 5.977 ( 0.130 -0.913 -0.000) 0.922 6.414 ( 0.600 4.850 0.000) 4.887 6.520 ( -1.898 -3.969 0.000) 4.399 6.698 ( 1.001 1.275 0.000) 1.622 6.725 ( 0.701 -0.961 0.000) 1.190 6.798 ( -0.850 0.376 0.000) 0.930 6.809 ( -0.717 -0.490 0.000) 0.868 7.244 ( 0.445 0.847 0.000) 0.956 7.265 ( -0.012 -0.888 0.000) 0.888 7.278 ( 0.144 0.745 0.000) 0.759 7.284 ( 0.220 0.087 -0.000) 0.237 7.293 ( 0.209 0.165 0.000) 0.266 7.308 ( -0.069 -0.850 -0.000) 0.853 7.380 ( 0.092 1.221 0.000) 1.224 7.409 ( -0.557 -1.178 0.000) 1.303 7.468 ( -0.144 0.298 0.000) 0.332 7.474 ( -0.266 -0.172 0.000) 0.317 7.756 ( -0.130 0.219 0.000) 0.254 7.762 ( -0.320 -0.285 0.000) 0.429 8.166 ( -0.049 0.372 0.000) 0.375 8.170 ( -0.116 0.026 0.000) 0.119 8.231 ( 0.152 0.127 -0.000) 0.198 8.240 ( -0.048 -0.558 0.000) 0.560 8.272 ( 2.872 1.118 0.000) 3.082 8.298 ( 3.486 -0.984 -0.000) 3.622 8.513 ( -2.972 0.631 0.000) 3.038 8.529 ( -2.249 -0.710 0.000) 2.359 ======================= Grid point 119 (48/48) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-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 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.306 0.207 0.000) 0.369 1.691 ( -0.466 -0.403 0.000) 0.616 1.896 ( 0.711 0.441 -0.000) 0.837 1.906 ( -0.385 -0.421 0.000) 0.571 2.340 ( 3.063 2.508 -0.000) 3.959 2.395 ( -2.553 -1.878 0.000) 3.169 2.670 ( 0.360 1.101 0.000) 1.158 2.689 ( -1.454 -0.445 0.000) 1.520 2.732 ( -0.134 -0.687 -0.000) 0.700 2.740 ( -0.145 0.220 -0.000) 0.263 2.745 ( -1.385 -1.594 0.000) 2.112 2.750 ( -1.073 -0.587 0.000) 1.223 2.941 ( 1.573 1.159 0.000) 1.954 2.964 ( -0.879 -0.820 0.000) 1.202 3.097 ( 2.177 2.168 0.000) 3.072 3.130 ( -0.688 0.907 0.000) 1.139 3.161 ( 1.419 -0.992 -0.000) 1.732 3.192 ( -1.483 -2.171 0.000) 2.629 3.293 ( 11.735 1.481 0.000) 11.828 3.319 ( 11.893 -0.716 0.000) 11.914 3.542 ( -14.253 1.493 0.000) 14.331 3.567 ( -14.020 -0.632 0.000) 14.034 3.813 ( 1.152 0.534 0.000) 1.270 3.825 ( 0.813 0.008 0.000) 0.813 3.829 ( 0.788 0.690 0.000) 1.047 3.851 ( -0.425 -0.740 0.000) 0.853 3.973 ( 0.112 0.040 0.000) 0.118 3.975 ( 0.151 -0.244 0.000) 0.287 3.990 ( -0.501 0.267 0.000) 0.568 4.000 ( -1.076 -0.615 0.000) 1.240 4.416 ( 4.977 0.582 0.000) 5.011 4.450 ( 2.247 -2.550 0.000) 3.398 4.640 ( 1.966 3.390 0.000) 3.918 4.698 ( -3.264 -1.666 0.000) 3.665 5.128 ( 0.795 0.425 0.000) 0.902 5.145 ( -0.949 -1.009 0.000) 1.385 5.512 ( -0.060 0.561 0.000) 0.564 5.516 ( -0.468 0.315 0.000) 0.565 5.606 ( 0.911 3.445 0.000) 3.564 5.618 ( 0.373 -0.151 0.000) 0.403 5.619 ( 0.241 -0.285 -0.000) 0.373 5.626 ( -1.214 2.687 0.000) 2.948 5.638 ( 1.004 0.122 0.000) 1.011 5.651 ( -0.281 -0.848 0.000) 0.894 5.687 ( 1.244 -2.139 -0.000) 2.474 5.712 ( -1.322 -3.413 0.000) 3.661 5.725 ( -0.112 0.445 -0.000) 0.459 5.733 ( -0.927 -0.262 0.000) 0.964 5.932 ( 0.300 0.640 0.000) 0.707 5.939 ( -0.376 0.427 -0.000) 0.569 5.966 ( 0.676 -0.546 -0.000) 0.869 5.976 ( -0.284 -0.957 0.000) 0.998 6.436 ( 1.715 1.737 0.000) 2.441 6.476 ( -2.492 -1.640 0.000) 2.983 6.721 ( 1.363 0.795 0.000) 1.578 6.737 ( 0.106 -0.412 0.000) 0.425 6.783 ( -0.400 0.283 0.000) 0.490 6.791 ( -0.985 -0.403 0.000) 1.065 7.254 ( 0.562 0.465 0.000) 0.730 7.263 ( -0.290 -0.208 0.000) 0.357 7.282 ( 0.216 0.407 0.000) 0.461 7.285 ( -0.098 0.087 -0.000) 0.132 7.299 ( 0.429 0.060 -0.000) 0.433 7.306 ( -0.227 -0.413 -0.000) 0.471 7.384 ( 0.443 0.333 0.000) 0.554 7.396 ( -0.734 -0.596 0.000) 0.946 7.466 ( -0.012 0.075 0.000) 0.076 7.469 ( -0.252 -0.110 0.000) 0.275 7.754 ( -0.014 0.122 0.000) 0.123 7.756 ( -0.245 -0.048 0.000) 0.249 8.166 ( 0.044 0.172 0.000) 0.177 8.168 ( -0.145 0.030 0.000) 0.148 8.235 ( 0.202 0.001 0.000) 0.202 8.238 ( -0.139 -0.265 0.000) 0.299 8.346 ( 4.693 1.284 0.000) 4.866 8.377 ( 4.508 -1.316 0.000) 4.696 8.441 ( -4.380 1.156 0.000) 4.530 8.468 ( -4.147 -1.093 0.000) 4.289 =================== 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 3/16380 10.0 99.381 50.034 170.409 0.000 0.000 0.000 3/16380 20.0 37.956 19.334 149.016 0.000 0.000 0.000 3/16380 30.0 22.067 11.960 114.685 0.000 0.000 0.000 3/16380 40.0 15.272 8.690 91.203 0.000 0.000 0.000 3/16380 50.0 11.569 6.767 74.098 0.000 0.000 0.000 3/16380 60.0 9.251 5.491 61.435 0.000 0.000 0.000 3/16380 70.0 7.673 4.591 51.999 0.000 0.000 0.000 3/16380 80.0 6.540 3.932 44.869 0.000 0.000 0.000 3/16380 90.0 5.693 3.432 39.375 0.000 0.000 0.000 3/16380 100.0 5.037 3.043 35.052 0.000 0.000 0.000 3/16380 110.0 4.518 2.733 31.579 0.000 0.000 0.000 3/16380 120.0 4.096 2.481 28.737 0.000 0.000 0.000 3/16380 130.0 3.747 2.271 26.372 0.000 0.000 0.000 3/16380 140.0 3.454 2.095 24.374 0.000 0.000 0.000 3/16380 150.0 3.204 1.945 22.664 0.000 0.000 0.000 3/16380 160.0 2.988 1.815 21.185 0.000 0.000 0.000 3/16380 170.0 2.801 1.702 19.892 0.000 0.000 0.000 3/16380 180.0 2.636 1.602 18.751 0.000 0.000 0.000 3/16380 190.0 2.489 1.514 17.738 0.000 0.000 0.000 3/16380 200.0 2.359 1.435 16.831 0.000 0.000 0.000 3/16380 210.0 2.242 1.364 16.015 0.000 0.000 0.000 3/16380 220.0 2.136 1.300 15.276 0.000 0.000 0.000 3/16380 230.0 2.040 1.242 14.604 0.000 0.000 0.000 3/16380 240.0 1.952 1.188 13.990 0.000 0.000 0.000 3/16380 250.0 1.872 1.140 13.427 0.000 0.000 0.000 3/16380 260.0 1.798 1.095 12.908 0.000 0.000 0.000 3/16380 270.0 1.730 1.054 12.428 0.000 0.000 0.000 3/16380 280.0 1.666 1.015 11.984 0.000 0.000 0.000 3/16380 290.0 1.608 0.980 11.570 0.000 0.000 0.000 3/16380 300.0 1.553 0.947 11.185 0.000 0.000 0.000 3/16380 310.0 1.502 0.916 10.825 0.000 0.000 0.000 3/16380 320.0 1.455 0.887 10.488 0.000 0.000 0.000 3/16380 330.0 1.410 0.860 10.171 0.000 0.000 0.000 3/16380 340.0 1.368 0.834 9.873 0.000 0.000 0.000 3/16380 350.0 1.329 0.810 9.593 0.000 0.000 0.000 3/16380 360.0 1.291 0.788 9.328 0.000 0.000 0.000 3/16380 370.0 1.256 0.766 9.077 0.000 0.000 0.000 3/16380 380.0 1.223 0.746 8.840 0.000 0.000 0.000 3/16380 390.0 1.191 0.727 8.615 0.000 0.000 0.000 3/16380 400.0 1.161 0.709 8.401 0.000 0.000 0.000 3/16380 410.0 1.133 0.691 8.198 0.000 0.000 0.000 3/16380 420.0 1.105 0.675 8.004 0.000 0.000 0.000 3/16380 430.0 1.080 0.659 7.820 0.000 0.000 0.000 3/16380 440.0 1.055 0.644 7.644 0.000 0.000 0.000 3/16380 450.0 1.031 0.630 7.475 0.000 0.000 0.000 3/16380 460.0 1.009 0.616 7.314 0.000 0.000 0.000 3/16380 470.0 0.987 0.603 7.160 0.000 0.000 0.000 3/16380 480.0 0.967 0.590 7.012 0.000 0.000 0.000 3/16380 490.0 0.947 0.578 6.871 0.000 0.000 0.000 3/16380 500.0 0.928 0.567 6.735 0.000 0.000 0.000 3/16380 510.0 0.910 0.556 6.604 0.000 0.000 0.000 3/16380 520.0 0.892 0.545 6.478 0.000 0.000 0.000 3/16380 530.0 0.875 0.535 6.357 0.000 0.000 0.000 3/16380 540.0 0.859 0.525 6.240 0.000 0.000 0.000 3/16380 550.0 0.843 0.515 6.128 0.000 0.000 0.000 3/16380 560.0 0.828 0.506 6.020 0.000 0.000 0.000 3/16380 570.0 0.814 0.497 5.915 0.000 0.000 0.000 3/16380 580.0 0.800 0.489 5.814 0.000 0.000 0.000 3/16380 590.0 0.786 0.480 5.717 0.000 0.000 0.000 3/16380 600.0 0.773 0.472 5.622 0.000 0.000 0.000 3/16380 610.0 0.760 0.465 5.531 0.000 0.000 0.000 3/16380 620.0 0.748 0.457 5.443 0.000 0.000 0.000 3/16380 630.0 0.736 0.450 5.357 0.000 0.000 0.000 3/16380 640.0 0.725 0.443 5.274 0.000 0.000 0.000 3/16380 650.0 0.714 0.436 5.194 0.000 0.000 0.000 3/16380 660.0 0.703 0.430 5.116 0.000 0.000 0.000 3/16380 670.0 0.692 0.423 5.041 0.000 0.000 0.000 3/16380 680.0 0.682 0.417 4.967 0.000 0.000 0.000 3/16380 690.0 0.672 0.411 4.896 0.000 0.000 0.000 3/16380 700.0 0.663 0.405 4.827 0.000 0.000 0.000 3/16380 710.0 0.653 0.399 4.759 0.000 0.000 0.000 3/16380 720.0 0.644 0.394 4.694 0.000 0.000 0.000 3/16380 730.0 0.636 0.389 4.630 0.000 0.000 0.000 3/16380 740.0 0.627 0.383 4.568 0.000 0.000 0.000 3/16380 750.0 0.619 0.378 4.508 0.000 0.000 0.000 3/16380 760.0 0.610 0.373 4.449 0.000 0.000 0.000 3/16380 770.0 0.603 0.368 4.392 0.000 0.000 0.000 3/16380 780.0 0.595 0.364 4.336 0.000 0.000 0.000 3/16380 790.0 0.587 0.359 4.282 0.000 0.000 0.000 3/16380 800.0 0.580 0.355 4.229 0.000 0.000 0.000 3/16380 810.0 0.573 0.350 4.177 0.000 0.000 0.000 3/16380 820.0 0.566 0.346 4.127 0.000 0.000 0.000 3/16380 830.0 0.559 0.342 4.077 0.000 0.000 0.000 3/16380 840.0 0.552 0.338 4.029 0.000 0.000 0.000 3/16380 850.0 0.546 0.334 3.982 0.000 0.000 0.000 3/16380 860.0 0.540 0.330 3.936 0.000 0.000 0.000 3/16380 870.0 0.533 0.326 3.892 0.000 0.000 0.000 3/16380 880.0 0.527 0.323 3.848 0.000 0.000 0.000 3/16380 890.0 0.521 0.319 3.805 0.000 0.000 0.000 3/16380 900.0 0.516 0.315 3.763 0.000 0.000 0.000 3/16380 910.0 0.510 0.312 3.722 0.000 0.000 0.000 3/16380 920.0 0.504 0.309 3.682 0.000 0.000 0.000 3/16380 930.0 0.499 0.305 3.643 0.000 0.000 0.000 3/16380 940.0 0.494 0.302 3.604 0.000 0.000 0.000 3/16380 950.0 0.489 0.299 3.567 0.000 0.000 0.000 3/16380 960.0 0.484 0.296 3.530 0.000 0.000 0.000 3/16380 970.0 0.479 0.293 3.494 0.000 0.000 0.000 3/16380 980.0 0.474 0.290 3.458 0.000 0.000 0.000 3/16380 990.0 0.469 0.287 3.424 0.000 0.000 0.000 3/16380 1000.0 0.464 0.284 3.390 0.000 0.000 0.000 3/16380 Thermal conductivity related properties were written into "kappa-m5314.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:40:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|