----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:03]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104285215905894 2.946960443423889 4.226135609999996 b -5.104285215905883 2.946960443423889 4.226135609999996 c 0.000000000000005 -5.893920886847786 4.226135609999996 Atomic positions (fractional): *1 O 0.77098166276375 0.57383585898745 0.43778966360089 15.999 2 O 0.57383585898745 0.43778966360089 0.77098166276375 15.999 3 O 0.43778966360089 0.77098166276376 0.57383585898745 15.999 4 O 0.06221033639911 0.92616414101255 0.72901833723625 15.999 5 O 0.92616414101255 0.72901833723625 0.06221033639911 15.999 6 O 0.72901833723625 0.06221033639911 0.92616414101255 15.999 7 O 0.22901833723625 0.42616414101255 0.56221033639911 15.999 8 O 0.42616414101255 0.56221033639911 0.22901833723624 15.999 9 O 0.56221033639911 0.22901833723625 0.42616414101255 15.999 10 O 0.93778966360089 0.07383585898745 0.27098166276375 15.999 11 O 0.27098166276376 0.93778966360089 0.07383585898745 15.999 12 O 0.07383585898745 0.27098166276376 0.93778966360089 15.999 *13 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *15 Ba 0.11759202856252 0.75000000000000 0.38240797143748 137.327 16 Ba 0.75000000000000 0.38240797143748 0.11759202856252 137.327 17 Ba 0.38240797143748 0.11759202856252 0.75000000000000 137.327 18 Ba 0.88240797143748 0.25000000000000 0.61759202856252 137.327 19 Ba 0.25000000000000 0.61759202856252 0.88240797143748 137.327 20 Ba 0.61759202856252 0.88240797143748 0.25000000000000 137.327 *21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.208570431811777 0.000000000000000 0.000000000000000 b -5.104285215905889 8.840881330271674 0.000000000000000 c 0.000000000000000 0.000000000000000 12.678406830000000 Atomic positions (fractional): *1 O 0.51011260097972 0.82307939818314 0.26086906178403 15.999 > 1 2 O 0.31296679720342 0.48988739902028 0.26086906178403 15.999 > 2 3 O 0.17692060181686 0.68703320279658 0.26086906178403 15.999 > 3 4 O 0.82307939818314 0.51011260097972 0.23913093821597 15.999 > 4 5 O 0.68703320279658 0.17692060181686 0.23913093821597 15.999 > 5 6 O 0.48988739902028 0.31296679720342 0.23913093821597 15.999 > 6 7 O 0.15655406568694 0.51025393515019 0.07246427154930 15.999 > 7 8 O 0.35369986946325 0.84344593431306 0.07246427154930 15.999 > 8 9 O 0.48974606484981 0.64630013053675 0.07246427154930 15.999 > 9 10 O 0.84358726848352 0.82322073235361 0.09420239511737 15.999 > 10 11 O 0.17677926764639 0.02036653612991 0.09420239511737 15.999 > 11 12 O 0.97963346387009 0.15641273151648 0.09420239511737 15.999 > 12 13 O 0.17677926764639 0.15641273151648 0.59420239511737 15.999 > 1 14 O 0.97963346387009 0.82322073235361 0.59420239511737 15.999 > 2 15 O 0.84358726848352 0.02036653612991 0.59420239511737 15.999 > 3 16 O 0.48974606484981 0.84344593431306 0.57246427154930 15.999 > 4 17 O 0.35369986946325 0.51025393515019 0.57246427154930 15.999 > 5 18 O 0.15655406568694 0.64630013053675 0.57246427154930 15.999 > 6 19 O 0.82322073235361 0.84358726848352 0.40579760488263 15.999 > 7 20 O 0.02036653612991 0.17677926764639 0.40579760488263 15.999 > 8 21 O 0.15641273151648 0.97963346387009 0.40579760488263 15.999 > 9 22 O 0.51025393515019 0.15655406568694 0.42753572845070 15.999 > 10 23 O 0.84344593431306 0.35369986946325 0.42753572845070 15.999 > 11 24 O 0.64630013053675 0.48974606484981 0.42753572845070 15.999 > 12 25 O 0.84344593431306 0.48974606484981 0.92753572845070 15.999 > 1 26 O 0.64630013053675 0.15655406568694 0.92753572845070 15.999 > 2 27 O 0.51025393515019 0.35369986946325 0.92753572845070 15.999 > 3 28 O 0.15641273151648 0.17677926764639 0.90579760488263 15.999 > 4 29 O 0.02036653612991 0.84358726848352 0.90579760488263 15.999 > 5 30 O 0.82322073235361 0.97963346387009 0.90579760488263 15.999 > 6 31 O 0.48988739902028 0.17692060181686 0.73913093821597 15.999 > 7 32 O 0.68703320279658 0.51011260097972 0.73913093821597 15.999 > 8 33 O 0.82307939818314 0.31296679720342 0.73913093821597 15.999 > 9 34 O 0.17692060181686 0.48988739902028 0.76086906178403 15.999 > 10 35 O 0.51011260097972 0.68703320279658 0.76086906178403 15.999 > 11 36 O 0.31296679720342 0.82307939818314 0.76086906178403 15.999 > 12 *37 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 13 38 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 14 *39 Ba 0.03425869522919 0.70092536189585 0.08333333333333 137.327 > 15 40 Ba 0.66666666666667 0.96574130477081 0.08333333333333 137.327 > 16 41 Ba 0.29907463810415 0.33333333333333 0.08333333333333 137.327 > 17 42 Ba 0.63240797143748 0.63240797143748 0.25000000000000 137.327 > 18 43 Ba 0.00000000000000 0.36759202856252 0.25000000000000 137.327 > 19 44 Ba 0.36759202856252 0.00000000000000 0.25000000000000 137.327 > 20 45 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 46 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 47 Ba 0.70092536189585 0.03425869522919 0.41666666666667 137.327 > 15 48 Ba 0.33333333333333 0.29907463810415 0.41666666666667 137.327 > 16 49 Ba 0.96574130477081 0.66666666666667 0.41666666666667 137.327 > 17 50 Ba 0.29907463810415 0.96574130477081 0.58333333333333 137.327 > 18 51 Ba 0.66666666666667 0.70092536189585 0.58333333333333 137.327 > 19 52 Ba 0.03425869522919 0.33333333333333 0.58333333333333 137.327 > 20 53 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 13 54 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 14 55 Ba 0.36759202856252 0.36759202856252 0.75000000000000 137.327 > 15 56 Ba 0.00000000000000 0.63240797143748 0.75000000000000 137.327 > 16 57 Ba 0.63240797143748 0.00000000000000 0.75000000000000 137.327 > 17 58 Ba 0.96574130477081 0.29907463810415 0.91666666666667 137.327 > 18 59 Ba 0.33333333333333 0.03425869522919 0.91666666666667 137.327 > 19 60 Ba 0.70092536189585 0.66666666666667 0.91666666666667 137.327 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 21 62 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 21 64 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 21 66 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.208570431811777 0.000000000000000 0.000000000000000 b -5.104285215905889 8.840881330271674 0.000000000000000 c 0.000000000000000 0.000000000000000 12.678406830000000 Atomic positions (fractional): *1 O 0.51011260097972 0.82307939818314 0.26086906178403 15.999 > 1 2 O 0.31296679720342 0.48988739902028 0.26086906178403 15.999 > 2 3 O 0.17692060181686 0.68703320279658 0.26086906178403 15.999 > 3 4 O 0.82307939818314 0.51011260097972 0.23913093821597 15.999 > 4 5 O 0.68703320279658 0.17692060181686 0.23913093821597 15.999 > 5 6 O 0.48988739902028 0.31296679720342 0.23913093821597 15.999 > 6 7 O 0.15655406568694 0.51025393515019 0.07246427154930 15.999 > 7 8 O 0.35369986946325 0.84344593431306 0.07246427154930 15.999 > 8 9 O 0.48974606484981 0.64630013053675 0.07246427154930 15.999 > 9 10 O 0.84358726848352 0.82322073235361 0.09420239511737 15.999 > 10 11 O 0.17677926764639 0.02036653612991 0.09420239511737 15.999 > 11 12 O 0.97963346387009 0.15641273151648 0.09420239511737 15.999 > 12 13 O 0.17677926764639 0.15641273151648 0.59420239511737 15.999 > 1 14 O 0.97963346387009 0.82322073235361 0.59420239511737 15.999 > 2 15 O 0.84358726848352 0.02036653612991 0.59420239511737 15.999 > 3 16 O 0.48974606484981 0.84344593431306 0.57246427154930 15.999 > 4 17 O 0.35369986946325 0.51025393515019 0.57246427154930 15.999 > 5 18 O 0.15655406568694 0.64630013053675 0.57246427154930 15.999 > 6 19 O 0.82322073235361 0.84358726848352 0.40579760488263 15.999 > 7 20 O 0.02036653612991 0.17677926764639 0.40579760488263 15.999 > 8 21 O 0.15641273151648 0.97963346387009 0.40579760488263 15.999 > 9 22 O 0.51025393515019 0.15655406568694 0.42753572845070 15.999 > 10 23 O 0.84344593431306 0.35369986946325 0.42753572845070 15.999 > 11 24 O 0.64630013053675 0.48974606484981 0.42753572845070 15.999 > 12 25 O 0.84344593431306 0.48974606484981 0.92753572845070 15.999 > 1 26 O 0.64630013053675 0.15655406568694 0.92753572845070 15.999 > 2 27 O 0.51025393515019 0.35369986946325 0.92753572845070 15.999 > 3 28 O 0.15641273151648 0.17677926764639 0.90579760488263 15.999 > 4 29 O 0.02036653612991 0.84358726848352 0.90579760488263 15.999 > 5 30 O 0.82322073235361 0.97963346387009 0.90579760488263 15.999 > 6 31 O 0.48988739902028 0.17692060181686 0.73913093821597 15.999 > 7 32 O 0.68703320279658 0.51011260097972 0.73913093821597 15.999 > 8 33 O 0.82307939818314 0.31296679720342 0.73913093821597 15.999 > 9 34 O 0.17692060181686 0.48988739902028 0.76086906178403 15.999 > 10 35 O 0.51011260097972 0.68703320279658 0.76086906178403 15.999 > 11 36 O 0.31296679720342 0.82307939818314 0.76086906178403 15.999 > 12 *37 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 13 38 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 14 *39 Ba 0.03425869522919 0.70092536189585 0.08333333333333 137.327 > 15 40 Ba 0.66666666666667 0.96574130477081 0.08333333333333 137.327 > 16 41 Ba 0.29907463810415 0.33333333333333 0.08333333333333 137.327 > 17 42 Ba 0.63240797143748 0.63240797143748 0.25000000000000 137.327 > 18 43 Ba 0.00000000000000 0.36759202856252 0.25000000000000 137.327 > 19 44 Ba 0.36759202856252 0.00000000000000 0.25000000000000 137.327 > 20 45 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 46 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 47 Ba 0.70092536189585 0.03425869522919 0.41666666666667 137.327 > 15 48 Ba 0.33333333333333 0.29907463810415 0.41666666666667 137.327 > 16 49 Ba 0.96574130477081 0.66666666666667 0.41666666666667 137.327 > 17 50 Ba 0.29907463810415 0.96574130477081 0.58333333333333 137.327 > 18 51 Ba 0.66666666666667 0.70092536189585 0.58333333333333 137.327 > 19 52 Ba 0.03425869522919 0.33333333333333 0.58333333333333 137.327 > 20 53 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 13 54 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 14 55 Ba 0.36759202856252 0.36759202856252 0.75000000000000 137.327 > 15 56 Ba 0.00000000000000 0.63240797143748 0.75000000000000 137.327 > 16 57 Ba 0.63240797143748 0.00000000000000 0.75000000000000 137.327 > 17 58 Ba 0.96574130477081 0.29907463810415 0.91666666666667 137.327 > 18 59 Ba 0.33333333333333 0.03425869522919 0.91666666666667 137.327 > 19 60 Ba 0.70092536189585 0.66666666666667 0.91666666666667 137.327 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 21 62 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 21 64 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 21 66 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9911452 0.0000000 0.0000000 -0.0000000 4.9911452 0.0000000 0.0000000 0.0000000 5.2941686 -------------------------- Born effective charges -------------------------- 1 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 2 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 3 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 4 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 5 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 6 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 7 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 8 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 9 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 10 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 11 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 12 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 13 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 14 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 15 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 16 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 17 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 18 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 19 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 20 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 21 Pt 1.8097262 -0.0370435 -0.0000000 0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 22 Pt 1.8097262 0.0370435 -0.0000000 -0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 294 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.310 Solver_block: 200 / 240 - Time: 0.317 Solver_block: 240 / 240 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.782 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 294 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-07 23:00:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:11]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104285215905894 2.946960443423889 4.226135609999996 b -5.104285215905883 2.946960443423889 4.226135609999996 c 0.000000000000005 -5.893920886847786 4.226135609999996 Atomic positions (fractional): 1 O 0.77098166276375 0.57383585898745 0.43778966360089 15.999 2 O 0.57383585898745 0.43778966360089 0.77098166276375 15.999 3 O 0.43778966360089 0.77098166276376 0.57383585898745 15.999 4 O 0.06221033639911 0.92616414101255 0.72901833723625 15.999 5 O 0.92616414101255 0.72901833723625 0.06221033639911 15.999 6 O 0.72901833723625 0.06221033639911 0.92616414101255 15.999 7 O 0.22901833723625 0.42616414101255 0.56221033639911 15.999 8 O 0.42616414101255 0.56221033639911 0.22901833723624 15.999 9 O 0.56221033639911 0.22901833723625 0.42616414101255 15.999 10 O 0.93778966360089 0.07383585898745 0.27098166276375 15.999 11 O 0.27098166276376 0.93778966360089 0.07383585898745 15.999 12 O 0.07383585898745 0.27098166276376 0.93778966360089 15.999 13 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 15 Ba 0.11759202856252 0.75000000000000 0.38240797143748 137.327 16 Ba 0.75000000000000 0.38240797143748 0.11759202856252 137.327 17 Ba 0.38240797143748 0.11759202856252 0.75000000000000 137.327 18 Ba 0.88240797143748 0.25000000000000 0.61759202856252 137.327 19 Ba 0.25000000000000 0.61759202856252 0.88240797143748 137.327 20 Ba 0.61759202856252 0.88240797143748 0.25000000000000 137.327 21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.208570431811777 0.000000000000000 0.000000000000000 b -5.104285215905889 8.840881330271674 0.000000000000000 c 0.000000000000000 0.000000000000000 12.678406830000000 Atomic positions (fractional): 1 O 0.51011260097972 0.82307939818314 0.26086906178403 15.999 > 1 2 O 0.31296679720342 0.48988739902028 0.26086906178403 15.999 > 2 3 O 0.17692060181686 0.68703320279658 0.26086906178403 15.999 > 3 4 O 0.82307939818314 0.51011260097972 0.23913093821597 15.999 > 4 5 O 0.68703320279658 0.17692060181686 0.23913093821597 15.999 > 5 6 O 0.48988739902028 0.31296679720342 0.23913093821597 15.999 > 6 7 O 0.15655406568694 0.51025393515019 0.07246427154930 15.999 > 7 8 O 0.35369986946325 0.84344593431306 0.07246427154930 15.999 > 8 9 O 0.48974606484981 0.64630013053675 0.07246427154930 15.999 > 9 10 O 0.84358726848352 0.82322073235361 0.09420239511737 15.999 > 10 11 O 0.17677926764639 0.02036653612991 0.09420239511737 15.999 > 11 12 O 0.97963346387009 0.15641273151648 0.09420239511737 15.999 > 12 13 O 0.17677926764639 0.15641273151648 0.59420239511737 15.999 > 1 14 O 0.97963346387009 0.82322073235361 0.59420239511737 15.999 > 2 15 O 0.84358726848352 0.02036653612991 0.59420239511737 15.999 > 3 16 O 0.48974606484981 0.84344593431306 0.57246427154930 15.999 > 4 17 O 0.35369986946325 0.51025393515019 0.57246427154930 15.999 > 5 18 O 0.15655406568694 0.64630013053675 0.57246427154930 15.999 > 6 19 O 0.82322073235361 0.84358726848352 0.40579760488263 15.999 > 7 20 O 0.02036653612991 0.17677926764639 0.40579760488263 15.999 > 8 21 O 0.15641273151648 0.97963346387009 0.40579760488263 15.999 > 9 22 O 0.51025393515019 0.15655406568694 0.42753572845070 15.999 > 10 23 O 0.84344593431306 0.35369986946325 0.42753572845070 15.999 > 11 24 O 0.64630013053675 0.48974606484981 0.42753572845070 15.999 > 12 25 O 0.84344593431306 0.48974606484981 0.92753572845070 15.999 > 1 26 O 0.64630013053675 0.15655406568694 0.92753572845070 15.999 > 2 27 O 0.51025393515019 0.35369986946325 0.92753572845070 15.999 > 3 28 O 0.15641273151648 0.17677926764639 0.90579760488263 15.999 > 4 29 O 0.02036653612991 0.84358726848352 0.90579760488263 15.999 > 5 30 O 0.82322073235361 0.97963346387009 0.90579760488263 15.999 > 6 31 O 0.48988739902028 0.17692060181686 0.73913093821597 15.999 > 7 32 O 0.68703320279658 0.51011260097972 0.73913093821597 15.999 > 8 33 O 0.82307939818314 0.31296679720342 0.73913093821597 15.999 > 9 34 O 0.17692060181686 0.48988739902028 0.76086906178403 15.999 > 10 35 O 0.51011260097972 0.68703320279658 0.76086906178403 15.999 > 11 36 O 0.31296679720342 0.82307939818314 0.76086906178403 15.999 > 12 37 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 37 38 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 38 39 Ba 0.03425869522919 0.70092536189585 0.08333333333333 137.327 > 39 40 Ba 0.66666666666667 0.96574130477081 0.08333333333333 137.327 > 40 41 Ba 0.29907463810415 0.33333333333333 0.08333333333333 137.327 > 41 42 Ba 0.63240797143748 0.63240797143748 0.25000000000000 137.327 > 42 43 Ba 0.00000000000000 0.36759202856252 0.25000000000000 137.327 > 43 44 Ba 0.36759202856252 0.00000000000000 0.25000000000000 137.327 > 44 45 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 37 46 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 38 47 Ba 0.70092536189585 0.03425869522919 0.41666666666667 137.327 > 39 48 Ba 0.33333333333333 0.29907463810415 0.41666666666667 137.327 > 40 49 Ba 0.96574130477081 0.66666666666667 0.41666666666667 137.327 > 41 50 Ba 0.29907463810415 0.96574130477081 0.58333333333333 137.327 > 42 51 Ba 0.66666666666667 0.70092536189585 0.58333333333333 137.327 > 43 52 Ba 0.03425869522919 0.33333333333333 0.58333333333333 137.327 > 44 53 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 37 54 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 38 55 Ba 0.36759202856252 0.36759202856252 0.75000000000000 137.327 > 39 56 Ba 0.00000000000000 0.63240797143748 0.75000000000000 137.327 > 40 57 Ba 0.63240797143748 0.00000000000000 0.75000000000000 137.327 > 41 58 Ba 0.96574130477081 0.29907463810415 0.91666666666667 137.327 > 42 59 Ba 0.33333333333333 0.03425869522919 0.91666666666667 137.327 > 43 60 Ba 0.70092536189585 0.66666666666667 0.91666666666667 137.327 > 44 61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 61 62 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 61 64 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 61 66 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9911452 0.0000000 0.0000000 -0.0000000 4.9911452 0.0000000 0.0000000 0.0000000 5.2941686 -------------------------- Born effective charges -------------------------- 1 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 2 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 3 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 4 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 5 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 6 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 7 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 8 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 9 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 10 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 11 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 12 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 13 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 14 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 15 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 16 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 17 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 18 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 19 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 20 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 21 Pt 1.8097262 -0.0370435 -0.0000000 0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 22 Pt 1.8097262 0.0370435 -0.0000000 -0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:18]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.104285215905894 2.946960443423889 4.226135609999996 b -5.104285215905883 2.946960443423889 4.226135609999996 c 0.000000000000005 -5.893920886847786 4.226135609999996 Atomic positions (fractional): 1 O 0.77098166276375 0.57383585898745 0.43778966360089 15.999 2 O 0.57383585898745 0.43778966360089 0.77098166276375 15.999 3 O 0.43778966360089 0.77098166276376 0.57383585898745 15.999 4 O 0.06221033639911 0.92616414101255 0.72901833723625 15.999 5 O 0.92616414101255 0.72901833723625 0.06221033639911 15.999 6 O 0.72901833723625 0.06221033639911 0.92616414101255 15.999 7 O 0.22901833723625 0.42616414101255 0.56221033639911 15.999 8 O 0.42616414101255 0.56221033639911 0.22901833723624 15.999 9 O 0.56221033639911 0.22901833723625 0.42616414101255 15.999 10 O 0.93778966360089 0.07383585898745 0.27098166276375 15.999 11 O 0.27098166276376 0.93778966360089 0.07383585898745 15.999 12 O 0.07383585898745 0.27098166276376 0.93778966360089 15.999 13 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 15 Ba 0.11759202856252 0.75000000000000 0.38240797143748 137.327 16 Ba 0.75000000000000 0.38240797143748 0.11759202856252 137.327 17 Ba 0.38240797143748 0.11759202856252 0.75000000000000 137.327 18 Ba 0.88240797143748 0.25000000000000 0.61759202856252 137.327 19 Ba 0.25000000000000 0.61759202856252 0.88240797143748 137.327 20 Ba 0.61759202856252 0.88240797143748 0.25000000000000 137.327 21 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 22 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.208570431811777 0.000000000000000 0.000000000000000 b -5.104285215905889 8.840881330271674 0.000000000000000 c 0.000000000000000 0.000000000000000 12.678406830000000 Atomic positions (fractional): 1 O 0.51011260097972 0.82307939818314 0.26086906178403 15.999 > 1 2 O 0.31296679720342 0.48988739902028 0.26086906178403 15.999 > 2 3 O 0.17692060181686 0.68703320279658 0.26086906178403 15.999 > 3 4 O 0.82307939818314 0.51011260097972 0.23913093821597 15.999 > 4 5 O 0.68703320279658 0.17692060181686 0.23913093821597 15.999 > 5 6 O 0.48988739902028 0.31296679720342 0.23913093821597 15.999 > 6 7 O 0.15655406568694 0.51025393515019 0.07246427154930 15.999 > 7 8 O 0.35369986946325 0.84344593431306 0.07246427154930 15.999 > 8 9 O 0.48974606484981 0.64630013053675 0.07246427154930 15.999 > 9 10 O 0.84358726848352 0.82322073235361 0.09420239511737 15.999 > 10 11 O 0.17677926764639 0.02036653612991 0.09420239511737 15.999 > 11 12 O 0.97963346387009 0.15641273151648 0.09420239511737 15.999 > 12 13 O 0.17677926764639 0.15641273151648 0.59420239511737 15.999 > 1 14 O 0.97963346387009 0.82322073235361 0.59420239511737 15.999 > 2 15 O 0.84358726848352 0.02036653612991 0.59420239511737 15.999 > 3 16 O 0.48974606484981 0.84344593431306 0.57246427154930 15.999 > 4 17 O 0.35369986946325 0.51025393515019 0.57246427154930 15.999 > 5 18 O 0.15655406568694 0.64630013053675 0.57246427154930 15.999 > 6 19 O 0.82322073235361 0.84358726848352 0.40579760488263 15.999 > 7 20 O 0.02036653612991 0.17677926764639 0.40579760488263 15.999 > 8 21 O 0.15641273151648 0.97963346387009 0.40579760488263 15.999 > 9 22 O 0.51025393515019 0.15655406568694 0.42753572845070 15.999 > 10 23 O 0.84344593431306 0.35369986946325 0.42753572845070 15.999 > 11 24 O 0.64630013053675 0.48974606484981 0.42753572845070 15.999 > 12 25 O 0.84344593431306 0.48974606484981 0.92753572845070 15.999 > 1 26 O 0.64630013053675 0.15655406568694 0.92753572845070 15.999 > 2 27 O 0.51025393515019 0.35369986946325 0.92753572845070 15.999 > 3 28 O 0.15641273151648 0.17677926764639 0.90579760488263 15.999 > 4 29 O 0.02036653612991 0.84358726848352 0.90579760488263 15.999 > 5 30 O 0.82322073235361 0.97963346387009 0.90579760488263 15.999 > 6 31 O 0.48988739902028 0.17692060181686 0.73913093821597 15.999 > 7 32 O 0.68703320279658 0.51011260097972 0.73913093821597 15.999 > 8 33 O 0.82307939818314 0.31296679720342 0.73913093821597 15.999 > 9 34 O 0.17692060181686 0.48988739902028 0.76086906178403 15.999 > 10 35 O 0.51011260097972 0.68703320279658 0.76086906178403 15.999 > 11 36 O 0.31296679720342 0.82307939818314 0.76086906178403 15.999 > 12 37 Ba 0.33333333333333 0.66666666666667 0.91666666666667 137.327 > 37 38 Ba 0.33333333333333 0.66666666666667 0.41666666666667 137.327 > 38 39 Ba 0.03425869522919 0.70092536189585 0.08333333333333 137.327 > 39 40 Ba 0.66666666666667 0.96574130477081 0.08333333333333 137.327 > 40 41 Ba 0.29907463810415 0.33333333333333 0.08333333333333 137.327 > 41 42 Ba 0.63240797143748 0.63240797143748 0.25000000000000 137.327 > 42 43 Ba 0.00000000000000 0.36759202856252 0.25000000000000 137.327 > 43 44 Ba 0.36759202856252 0.00000000000000 0.25000000000000 137.327 > 44 45 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 37 46 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 38 47 Ba 0.70092536189585 0.03425869522919 0.41666666666667 137.327 > 39 48 Ba 0.33333333333333 0.29907463810415 0.41666666666667 137.327 > 40 49 Ba 0.96574130477081 0.66666666666667 0.41666666666667 137.327 > 41 50 Ba 0.29907463810415 0.96574130477081 0.58333333333333 137.327 > 42 51 Ba 0.66666666666667 0.70092536189585 0.58333333333333 137.327 > 43 52 Ba 0.03425869522919 0.33333333333333 0.58333333333333 137.327 > 44 53 Ba 0.66666666666667 0.33333333333333 0.58333333333333 137.327 > 37 54 Ba 0.66666666666667 0.33333333333333 0.08333333333333 137.327 > 38 55 Ba 0.36759202856252 0.36759202856252 0.75000000000000 137.327 > 39 56 Ba 0.00000000000000 0.63240797143748 0.75000000000000 137.327 > 40 57 Ba 0.63240797143748 0.00000000000000 0.75000000000000 137.327 > 41 58 Ba 0.96574130477081 0.29907463810415 0.91666666666667 137.327 > 42 59 Ba 0.33333333333333 0.03425869522919 0.91666666666667 137.327 > 43 60 Ba 0.70092536189585 0.66666666666667 0.91666666666667 137.327 > 44 61 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 61 62 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 61 64 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 61 66 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9911452 0.0000000 0.0000000 -0.0000000 4.9911452 0.0000000 0.0000000 0.0000000 5.2941686 -------------------------- Born effective charges -------------------------- 1 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 2 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 3 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 4 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 5 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 6 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 7 O -1.9331310 -0.3826809 -0.3122672 -0.4218956 -2.2525884 -0.5039722 -0.3060078 -0.4371304 -2.3700995 8 O -1.8243322 0.3590806 -0.2803191 0.3198659 -2.3613872 0.5224174 -0.2255622 0.4835757 -2.3700995 9 O -2.5211159 0.0824224 0.5925863 0.0432076 -1.6646035 -0.0184452 0.5315700 -0.0464453 -2.3700995 10 O -1.8243322 -0.3590806 0.2803191 -0.3198659 -2.3613872 0.5224174 0.2255622 0.4835757 -2.3700995 11 O -2.5211159 -0.0824224 -0.5925863 -0.0432076 -1.6646035 -0.0184452 -0.5315700 -0.0464453 -2.3700995 12 O -1.9331310 0.3826809 0.3122672 0.4218956 -2.2525884 -0.5039722 0.3060078 -0.4371304 -2.3700995 13 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 14 Ba 1.8422336 0.0000000 -0.0000000 0.0000000 1.8422336 -0.0000000 -0.0000000 -0.0000000 4.8353560 15 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 16 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 17 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 18 Ba 3.1476041 -0.3103916 0.6336763 -0.3103916 2.7891948 -0.3658532 0.4984049 -0.2877542 2.5307149 19 Ba 3.1476041 0.3103916 -0.6336763 0.3103916 2.7891948 -0.3658532 -0.4984049 -0.2877542 2.5307149 20 Ba 2.6099901 0.0000000 0.0000000 0.0000000 3.3268088 0.7317063 -0.0000000 0.5755084 2.5307149 21 Pt 1.8097262 -0.0370435 -0.0000000 0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 22 Pt 1.8097262 0.0370435 -0.0000000 -0.0370435 1.8097262 -0.0000000 -0.0000000 -0.0000000 1.7930962 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 44 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 1.681 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 0.000 0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 9.378 ( 0.000 0.000 0.000) 0.000 9.378 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 10.144 ( 0.000 0.000 0.000) 0.000 10.629 ( 0.000 0.000 0.000) 0.000 10.629 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 11.135 ( 0.000 0.000 0.000) 0.000 11.135 ( 0.000 0.000 0.000) 0.000 12.015 ( 0.000 0.000 0.000) 0.000 12.397 ( 0.000 0.000 0.000) 0.000 12.543 ( 0.000 0.000 0.000) 0.000 12.543 ( 0.000 0.000 0.000) 0.000 12.838 ( 0.000 0.000 0.000) 0.000 13.419 ( 0.000 0.000 0.000) 0.000 13.857 ( 0.000 0.000 0.000) 0.000 13.857 ( 0.000 0.000 0.000) 0.000 14.006 ( 0.000 0.000 0.000) 0.000 14.006 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 14.767 ( 0.000 0.000 0.000) 0.000 15.166 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 12.655 7.306 11.317) 18.482 0.433 ( 13.321 7.691 15.118) 21.567 0.890 ( 28.305 16.342 30.182) 44.488 1.684 ( -1.422 -0.821 3.002) 3.421 1.713 ( 0.852 0.492 3.509) 3.645 2.360 ( -3.393 -1.959 -1.227) 4.106 2.378 ( -0.268 -0.155 -2.274) 2.295 2.474 ( 4.064 2.346 -1.190) 4.841 2.474 ( 0.404 0.233 0.107) 0.478 2.489 ( 0.819 0.473 1.738) 1.978 2.508 ( 0.034 0.019 1.664) 1.665 2.837 ( -0.507 -0.293 1.374) 1.494 2.861 ( 1.500 0.866 -3.417) 3.831 2.898 ( 0.442 0.255 6.086) 6.107 3.168 ( -2.989 -1.726 4.060) 5.329 3.275 ( -7.574 -4.373 1.073) 8.811 3.394 ( -5.335 -3.080 -5.797) 8.459 3.406 ( 1.567 0.904 -3.456) 3.901 3.533 ( 2.965 1.712 -0.718) 3.498 3.554 ( 0.751 0.433 -0.416) 0.962 3.615 ( -0.356 -0.205 -2.269) 2.306 3.774 ( 5.910 3.412 3.339) 7.597 3.778 ( 4.418 2.551 -2.851) 5.844 3.878 ( -0.094 -0.054 -1.057) 1.063 4.045 ( -2.886 -1.666 -3.275) 4.673 4.286 ( -1.966 -1.135 -4.217) 4.789 4.329 ( -0.338 -0.195 -1.113) 1.179 4.504 ( 20.183 11.652 -33.986) 41.209 5.182 ( -0.611 -0.353 5.076) 5.125 5.650 ( 1.292 0.746 -0.097) 1.495 5.658 ( -18.165 -10.488 24.584) 32.316 6.286 ( -4.007 -2.313 -2.789) 5.402 7.022 ( -0.562 -0.324 2.379) 2.466 7.084 ( 6.449 3.723 0.588) 7.469 7.953 ( -6.711 -3.875 -7.731) 10.946 8.032 ( -5.104 -2.947 1.130) 6.001 8.189 ( 4.046 2.336 3.072) 5.592 8.740 ( 2.529 1.460 4.319) 5.214 8.832 ( -1.090 -0.629 -0.038) 1.259 8.901 ( 12.679 7.320 -13.747) 20.083 9.258 ( -2.787 -1.609 -3.738) 4.933 9.348 ( -6.269 -3.619 8.071) 10.842 9.466 ( 7.582 4.377 -2.339) 9.062 9.626 ( 9.256 5.344 7.523) 13.070 10.215 ( 2.195 1.268 8.608) 8.974 10.534 ( -7.493 -4.326 -2.825) 9.102 10.584 ( -4.557 -2.631 0.545) 5.290 10.820 ( 2.246 1.297 -6.185) 6.707 10.852 ( -0.315 -0.182 2.450) 2.477 11.093 ( -4.043 -2.334 9.031) 10.166 11.121 ( -7.451 -4.302 6.626) 10.859 11.198 ( 4.405 2.543 0.894) 5.165 12.207 ( -7.758 -4.479 19.431) 21.396 12.405 ( 0.152 0.088 1.907) 1.915 12.581 ( 2.826 1.631 2.142) 3.903 12.852 ( 3.181 1.837 -3.431) 5.026 13.281 ( -9.404 -5.429 -6.405) 12.607 13.540 ( -12.780 -7.378 6.471) 16.113 13.721 ( -6.393 -3.691 -2.546) 7.809 14.019 ( 0.419 0.242 -0.143) 0.505 14.086 ( 4.520 2.609 -1.262) 5.369 14.297 ( -0.599 -0.346 -2.303) 2.405 14.481 ( 9.168 5.293 8.881) 13.818 14.804 ( 1.087 0.627 4.525) 4.696 15.157 ( 0.305 0.176 -2.376) 2.402 15.352 ( 4.260 2.459 -7.693) 9.131 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 12.123 6.999 11.265) 17.968 0.821 ( 11.001 6.351 12.590) 17.885 1.633 ( 8.818 5.091 4.646) 11.192 1.751 ( -2.290 -1.322 3.224) 4.170 1.771 ( 14.744 8.513 24.156) 29.553 2.290 ( -3.025 -1.747 0.961) 3.623 2.342 ( 0.002 0.001 -1.490) 1.490 2.483 ( 0.771 0.445 -0.837) 1.222 2.536 ( 3.826 2.209 -1.029) 4.536 2.549 ( 1.883 1.087 1.551) 2.671 2.551 ( 2.716 1.568 2.728) 4.157 2.835 ( -0.494 -0.285 -0.398) 0.696 2.844 ( 1.831 1.057 -4.844) 5.286 2.984 ( -0.756 -0.436 7.135) 7.188 3.106 ( -6.833 -3.945 4.487) 9.077 3.148 ( -7.687 -4.438 0.703) 8.904 3.208 ( -5.877 -3.393 -5.977) 9.043 3.373 ( -1.649 -0.952 -3.222) 3.742 3.487 ( -2.629 -1.518 -13.125) 13.472 3.539 ( -2.497 -1.442 -5.399) 6.121 3.633 ( 7.669 4.428 0.885) 8.900 3.860 ( 5.053 2.917 1.589) 6.047 3.865 ( 0.495 0.286 2.391) 2.459 3.898 ( 2.603 1.503 -0.272) 3.018 4.037 ( 1.641 0.948 7.267) 7.510 4.187 ( -3.238 -1.869 -4.332) 5.722 4.284 ( -2.259 -1.304 -2.985) 3.964 4.469 ( 7.574 4.373 -18.632) 20.583 5.241 ( 0.178 0.103 5.929) 5.933 5.570 ( -10.097 -5.829 6.894) 13.544 5.697 ( 3.606 2.082 0.944) 4.270 6.145 ( -6.452 -3.725 -4.031) 8.471 7.074 ( 1.663 0.960 5.629) 5.948 7.258 ( 10.566 6.100 1.302) 12.270 7.708 ( -7.573 -4.372 -10.691) 13.812 7.913 ( -9.168 -5.293 1.462) 10.687 8.324 ( 6.055 3.496 3.256) 7.713 8.720 ( -5.049 -2.915 0.325) 5.839 8.907 ( 4.557 2.631 3.018) 6.067 9.001 ( 9.452 5.457 -6.532) 12.719 9.201 ( 0.049 0.029 -2.164) 2.165 9.322 ( -7.164 -4.136 9.275) 12.428 9.607 ( 8.145 4.703 0.650) 9.428 9.872 ( 6.865 3.963 6.119) 10.014 10.352 ( -7.677 -4.432 -0.911) 8.911 10.405 ( 3.262 1.883 15.005) 15.471 10.500 ( -4.961 -2.864 1.350) 5.885 10.799 ( 3.740 2.160 -7.130) 8.336 10.883 ( 1.586 0.916 0.561) 1.916 11.014 ( -5.291 -3.055 -2.310) 6.532 11.104 ( -2.344 -1.353 1.481) 3.085 11.254 ( 2.663 1.538 -4.423) 5.387 12.300 ( 1.832 1.058 6.512) 6.847 12.472 ( 1.483 0.856 8.089) 8.269 12.692 ( 5.515 3.184 3.056) 7.064 12.835 ( -0.015 -0.009 -8.935) 8.935 13.019 ( -8.171 -4.717 -5.676) 11.011 13.339 ( -12.627 -7.290 1.110) 14.622 13.628 ( -1.247 -0.720 0.080) 1.442 13.981 ( -4.079 -2.355 -1.180) 4.856 14.144 ( 2.557 1.476 0.480) 2.991 14.261 ( 0.575 0.332 -3.635) 3.695 14.756 ( 8.410 4.855 7.694) 12.389 14.908 ( 3.015 1.741 7.556) 8.320 15.120 ( -0.169 -0.098 -4.588) 4.592 15.327 ( -0.054 -0.031 -4.226) 4.227 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 8.219 4.745 6.684) 11.608 1.085 ( 3.979 2.297 5.773) 7.378 1.630 ( 0.057 0.033 -2.273) 2.274 1.681 ( -5.808 -3.353 0.052) 6.707 2.281 ( 0.835 0.482 4.025) 4.138 2.336 ( -0.168 -0.097 -2.403) 2.410 2.448 ( 17.682 10.209 20.012) 28.589 2.513 ( 2.506 1.447 2.176) 3.621 2.568 ( 1.243 0.718 -1.174) 1.854 2.592 ( 1.826 1.054 -0.116) 2.111 2.634 ( 2.685 1.550 -0.210) 3.107 2.820 ( -1.812 -1.046 -2.716) 3.429 2.833 ( 1.117 0.645 3.738) 3.954 2.951 ( -4.823 -2.784 2.402) 6.065 2.969 ( -4.451 -2.570 -8.013) 9.520 3.059 ( -9.031 -5.214 -5.109) 11.613 3.124 ( -2.867 -1.655 9.917) 10.454 3.214 ( -2.857 -1.650 -14.686) 15.052 3.332 ( 0.804 0.464 0.262) 0.965 3.413 ( -2.566 -1.481 -6.545) 7.185 3.791 ( 6.219 3.591 1.744) 7.390 3.886 ( -1.535 -0.886 -2.393) 2.978 3.950 ( 2.648 1.529 5.339) 6.152 3.995 ( 5.685 3.282 2.625) 7.070 4.079 ( -3.179 -1.835 -2.475) 4.427 4.172 ( -4.853 -2.802 -4.401) 7.125 4.202 ( 1.875 1.083 12.408) 12.596 4.364 ( 1.664 0.961 -15.056) 15.178 5.327 ( 3.163 1.826 4.108) 5.497 5.447 ( -6.630 -3.828 -0.382) 7.665 5.809 ( 6.044 3.490 2.602) 7.448 5.971 ( -7.127 -4.115 -3.744) 9.042 7.217 ( 5.270 3.042 8.102) 10.133 7.432 ( -7.582 -4.378 -2.373) 9.071 7.505 ( 13.077 7.550 -7.666) 16.935 7.727 ( -12.253 -7.075 1.284) 14.207 8.474 ( 6.313 3.645 2.560) 7.726 8.611 ( -5.907 -3.410 -1.278) 6.939 9.011 ( 3.085 1.781 2.184) 4.179 9.059 ( 1.216 0.702 -2.257) 2.658 9.219 ( 6.944 4.009 -6.239) 10.160 9.283 ( -8.289 -4.786 8.978) 13.123 9.770 ( 7.414 4.281 2.195) 8.838 9.917 ( -4.152 -2.397 -2.329) 5.330 10.321 ( 2.087 1.205 4.090) 4.748 10.416 ( -4.503 -2.600 -0.029) 5.199 10.661 ( 3.045 1.758 17.153) 17.510 10.812 ( 4.876 2.815 -4.041) 6.930 10.859 ( -1.645 -0.950 -8.466) 8.676 10.897 ( -3.540 -2.044 -3.375) 5.301 11.092 ( -1.073 -0.620 6.556) 6.672 11.193 ( -0.212 -0.123 -9.250) 9.253 12.432 ( 5.775 3.334 5.137) 8.418 12.629 ( 3.244 1.873 10.468) 11.118 12.635 ( -7.611 -4.394 -8.070) 11.932 12.779 ( -0.228 -0.131 -5.225) 5.232 12.937 ( 5.833 3.368 -1.319) 6.863 13.116 ( -11.150 -6.438 -0.631) 12.891 13.690 ( 5.137 2.966 3.409) 6.842 13.850 ( -6.889 -3.978 -2.993) 8.500 14.194 ( 1.081 0.624 2.242) 2.566 14.233 ( 0.373 0.215 -3.414) 3.441 14.935 ( 3.129 1.807 6.381) 7.333 15.045 ( -1.322 -0.763 -6.057) 6.247 15.086 ( 5.707 3.295 7.304) 9.838 15.244 ( -3.435 -1.983 -5.052) 6.424 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -0.000 11.016 16.275) 19.653 0.641 ( -0.000 12.278 18.826) 22.476 1.261 ( -0.000 18.302 38.018) 42.194 1.748 ( -0.000 0.584 4.677) 4.714 1.761 ( -0.000 0.298 7.575) 7.581 2.330 ( 0.000 -2.880 -1.947) 3.476 2.402 ( 0.000 0.210 -1.741) 1.754 2.423 ( -0.000 3.633 -1.447) 3.911 2.467 ( 0.000 -1.823 0.623) 1.926 2.480 ( 0.000 -0.883 -0.616) 1.077 2.529 ( -0.000 -0.022 2.167) 2.167 2.833 ( -0.000 3.288 -3.427) 4.749 2.887 ( -0.000 3.412 -2.082) 3.997 2.947 ( -0.000 2.208 5.260) 5.704 3.195 ( 0.000 -9.744 -2.987) 10.191 3.255 ( 0.000 -7.625 9.559) 12.228 3.336 ( 0.000 -0.725 -7.424) 7.459 3.434 ( -0.000 0.426 -0.503) 0.659 3.490 ( 0.000 -5.981 -6.871) 9.110 3.524 ( 0.000 -1.827 -6.169) 6.434 3.557 ( -0.000 7.204 2.357) 7.580 3.724 ( -0.000 6.406 -0.228) 6.410 3.813 ( -0.000 5.417 0.996) 5.508 3.946 ( -0.000 1.369 9.108) 9.211 4.114 ( -0.000 0.886 0.257) 0.923 4.122 ( 0.000 7.630 -14.924) 16.761 4.288 ( 0.000 -0.622 -3.393) 3.449 4.327 ( 0.000 2.997 -4.254) 5.204 5.239 ( -0.000 -1.121 4.688) 4.821 5.645 ( -0.000 1.160 -0.187) 1.175 5.778 ( 0.000 -12.692 0.251) 12.695 6.237 ( 0.000 -4.666 -5.224) 7.004 7.018 ( 0.000 -1.768 1.308) 2.199 7.125 ( -0.000 8.845 2.651) 9.234 7.846 ( 0.000 -10.876 -8.032) 13.521 8.079 ( -0.000 1.601 -0.597) 1.709 8.233 ( -0.000 3.676 4.442) 5.766 8.672 ( 0.000 -1.126 1.254) 1.686 8.820 ( 0.000 -3.181 -0.735) 3.265 8.909 ( -0.000 14.927 -0.084) 14.928 9.230 ( 0.000 -4.763 0.739) 4.820 9.435 ( -0.000 1.819 2.945) 3.462 9.505 ( -0.000 2.756 6.670) 7.217 9.708 ( -0.000 6.902 10.488) 12.556 10.354 ( -0.000 1.536 15.753) 15.828 10.511 ( 0.000 -4.537 -3.633) 5.812 10.594 ( 0.000 -4.038 -0.647) 4.089 10.688 ( 0.000 -2.061 -8.681) 8.922 10.861 ( -0.000 6.073 -3.802) 7.165 11.114 ( 0.000 -0.038 -2.728) 2.728 11.139 ( 0.000 -5.108 2.490) 5.682 11.232 ( 0.000 -5.191 0.006) 5.191 12.336 ( 0.000 -6.225 3.940) 7.367 12.482 ( -0.000 -2.917 10.048) 10.463 12.602 ( -0.000 2.269 3.295) 4.001 12.796 ( 0.000 4.004 -7.350) 8.370 13.198 ( 0.000 -6.805 -9.481) 11.670 13.616 ( 0.000 -11.668 3.291) 12.123 13.679 ( 0.000 -10.313 -3.029) 10.749 14.048 ( -0.000 2.761 -0.063) 2.762 14.085 ( -0.000 8.330 -3.273) 8.950 14.389 ( -0.000 -1.025 4.819) 4.927 14.445 ( -0.000 -0.836 9.532) 9.569 14.869 ( -0.000 1.167 6.607) 6.709 15.121 ( 0.000 0.684 -4.267) 4.322 15.272 ( -0.000 8.113 -6.232) 10.231 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 3.497 8.437 15.462) 17.958 0.970 ( 3.351 10.405 16.943) 20.164 1.693 ( -3.281 2.776 7.589) 8.722 1.824 ( -0.840 -0.897 5.872) 5.999 1.982 ( 8.582 14.020 25.193) 30.081 2.292 ( 0.589 -2.869 0.335) 2.948 2.342 ( -2.514 -0.100 -1.629) 2.997 2.442 ( 1.382 -1.368 -3.544) 4.042 2.471 ( 4.624 0.322 -2.450) 5.243 2.502 ( 4.623 -1.234 0.309) 4.794 2.563 ( 0.822 0.731 2.294) 2.544 2.821 ( -0.670 6.251 -4.575) 7.775 2.845 ( -1.675 0.417 -2.721) 3.222 3.019 ( -1.114 -4.062 2.878) 5.101 3.126 ( 2.429 -2.585 -0.758) 3.627 3.199 ( -7.344 -7.558 -2.290) 10.784 3.230 ( -2.678 -1.108 -0.925) 3.042 3.330 ( -1.204 -3.525 -6.966) 7.899 3.416 ( -4.374 -1.161 -1.491) 4.764 3.502 ( 0.373 -3.678 -0.197) 3.702 3.639 ( 0.064 6.681 3.245) 7.428 3.815 ( 3.518 3.716 1.337) 5.289 3.875 ( 1.875 2.025 2.355) 3.628 3.960 ( -3.317 6.575 -2.109) 7.660 4.112 ( 2.603 -0.598 8.310) 8.729 4.152 ( 2.036 0.048 -3.988) 4.478 4.264 ( 2.638 2.357 -5.141) 6.241 4.282 ( -2.013 0.757 -4.136) 4.662 5.267 ( 1.072 -0.929 0.879) 1.668 5.622 ( -4.475 -7.605 -5.475) 10.384 5.676 ( 2.723 1.707 0.726) 3.295 6.111 ( -2.465 -5.626 -5.831) 8.469 7.048 ( 4.660 -2.316 1.333) 5.372 7.266 ( 3.277 13.097 1.889) 13.632 7.627 ( -4.971 -11.428 -6.671) 14.135 8.040 ( -7.230 0.623 1.253) 7.364 8.338 ( 2.851 3.883 4.550) 6.627 8.734 ( 4.533 -5.454 -0.665) 7.123 8.767 ( 1.372 -0.978 -0.088) 1.687 9.038 ( 0.616 12.567 0.904) 12.615 9.187 ( -2.171 -4.524 1.390) 5.207 9.536 ( -2.696 -2.527 10.155) 10.806 9.554 ( 1.796 6.800 1.604) 7.214 9.907 ( 3.607 4.104 7.356) 9.164 10.368 ( -4.623 -4.601 -2.862) 7.122 10.510 ( -0.499 -6.537 -2.586) 7.048 10.601 ( 0.644 2.516 15.374) 15.592 10.650 ( 4.775 2.143 -2.455) 5.781 10.862 ( 0.182 5.328 -5.505) 7.663 11.031 ( -3.836 -1.834 -3.245) 5.349 11.126 ( 0.185 -6.463 1.280) 6.591 11.169 ( 0.483 -2.536 -4.663) 5.330 12.342 ( 0.674 -0.292 2.815) 2.910 12.585 ( -0.110 3.424 8.896) 9.533 12.686 ( 3.395 1.834 -0.498) 3.890 12.728 ( 0.162 4.228 -7.963) 9.017 13.014 ( -5.750 -4.032 -5.831) 9.128 13.474 ( -11.711 -9.600 0.109) 15.143 13.598 ( 2.426 -5.669 3.543) 7.112 14.051 ( -4.598 2.246 -1.053) 5.224 14.125 ( 3.107 3.355 0.402) 4.590 14.294 ( -8.500 0.351 1.292) 8.605 14.709 ( 13.430 -0.667 7.567) 15.429 14.964 ( 1.536 1.087 6.392) 6.664 15.072 ( -0.019 1.222 -5.453) 5.588 15.270 ( 0.796 3.389 -5.334) 6.370 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 2.229 4.851 9.894) 11.243 1.232 ( -3.200 7.449 12.349) 14.773 1.644 ( -5.108 0.651 -1.058) 5.257 1.764 ( -8.239 -2.779 0.799) 8.732 2.270 ( 1.867 -4.128 -3.380) 5.652 2.307 ( 1.174 -1.074 2.571) 3.023 2.435 ( 8.149 1.922 0.239) 8.376 2.474 ( 4.929 2.045 -1.986) 5.694 2.518 ( 6.711 -0.427 -2.858) 7.307 2.598 ( 1.105 0.458 2.979) 3.210 2.640 ( 5.745 6.642 13.260) 15.905 2.815 ( -0.378 2.909 -2.786) 4.046 2.834 ( 4.590 -1.068 -0.313) 4.723 2.949 ( -5.562 -3.532 0.595) 6.615 2.969 ( -7.925 -4.706 -4.508) 10.260 3.071 ( -1.812 1.055 -11.771) 11.956 3.177 ( -10.990 0.345 -2.113) 11.197 3.255 ( -3.872 -4.113 7.196) 9.148 3.354 ( 0.894 0.431 1.914) 2.156 3.403 ( -2.380 -2.367 0.743) 3.438 3.788 ( 3.913 2.996 6.216) 7.932 3.870 ( 0.722 -0.470 0.220) 0.889 3.942 ( 2.763 1.666 1.507) 3.561 4.015 ( 0.125 3.228 -0.116) 3.233 4.101 ( -0.850 1.326 1.336) 2.065 4.175 ( -3.502 0.232 -4.491) 5.700 4.194 ( 2.133 0.637 -7.731) 8.045 4.349 ( 1.635 1.567 13.033) 13.228 5.290 ( 4.210 0.747 -2.835) 5.130 5.429 ( -3.576 -4.982 -8.977) 10.872 5.768 ( 6.199 2.192 1.604) 6.768 5.961 ( -3.897 -5.169 -4.828) 8.075 7.131 ( 9.611 -3.409 -2.251) 10.444 7.371 ( -3.718 -0.680 -4.147) 5.611 7.489 ( 3.436 6.190 1.774) 7.298 7.925 ( -13.197 -0.580 4.856) 14.074 8.463 ( 4.168 3.370 3.338) 6.314 8.644 ( -4.680 -4.470 -1.358) 6.612 8.867 ( 10.189 -2.930 -1.029) 10.652 9.077 ( -3.442 -3.793 0.902) 5.201 9.188 ( 0.935 9.626 -1.205) 9.746 9.512 ( -10.336 1.845 6.305) 12.247 9.722 ( 8.368 1.312 5.117) 9.896 9.944 ( -4.972 -3.522 0.292) 6.100 10.313 ( 2.372 0.803 -0.925) 2.669 10.400 ( -1.593 -4.451 -6.406) 7.961 10.687 ( 4.177 2.153 -1.460) 4.921 10.785 ( -2.479 2.464 -7.772) 8.522 10.845 ( 0.491 -0.619 8.900) 8.935 10.955 ( -2.710 0.618 5.167) 5.867 11.077 ( 0.204 -3.121 -6.506) 7.219 11.145 ( 2.741 -4.260 6.452) 8.203 12.427 ( 5.357 2.960 3.025) 6.827 12.565 ( -2.131 0.316 -11.456) 11.657 12.734 ( 1.718 5.585 7.392) 9.423 12.769 ( -4.207 2.316 -4.161) 6.354 12.903 ( 1.870 0.731 1.871) 2.745 13.231 ( -12.833 -8.812 0.987) 15.598 13.685 ( 5.335 0.589 5.203) 7.475 13.930 ( -10.837 -2.313 -0.435) 11.090 14.207 ( 1.986 1.865 1.799) 3.264 14.225 ( -2.279 2.092 -0.452) 3.126 14.923 ( 8.046 -2.008 3.967) 9.193 14.987 ( -0.670 -1.028 -3.693) 3.892 15.107 ( 4.670 3.114 3.555) 6.644 15.214 ( -2.475 0.746 -5.460) 6.041 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -10.948 -1.134 -2.248) 11.234 1.191 ( -15.961 0.899 1.760) 16.083 1.616 ( 1.056 -1.121 -0.869) 1.768 1.718 ( -1.421 5.093 3.465) 6.322 2.207 ( 2.798 -3.529 -3.592) 5.760 2.348 ( 0.158 -1.463 1.077) 1.824 2.399 ( -8.765 -7.476 -10.890) 15.853 2.486 ( -2.049 0.474 -5.111) 5.527 2.564 ( 3.996 -1.640 -3.028) 5.275 2.609 ( -1.745 -0.205 -0.208) 1.770 2.624 ( -5.419 -5.471 -0.587) 7.723 2.803 ( 0.063 1.399 -1.111) 1.788 2.815 ( 2.153 0.240 -1.268) 2.510 2.883 ( 2.527 2.241 -0.055) 3.378 2.989 ( 3.688 1.067 1.397) 4.085 3.033 ( -1.842 0.607 -3.634) 4.119 3.130 ( -0.986 6.686 5.081) 8.455 3.296 ( 5.367 1.489 8.633) 10.274 3.370 ( -0.023 0.045 4.185) 4.185 3.503 ( 1.374 2.322 9.047) 9.440 3.837 ( -4.197 -2.149 0.246) 4.722 3.891 ( 2.191 -2.721 2.977) 4.590 3.909 ( -1.273 -3.258 -3.092) 4.669 4.000 ( -4.241 -1.105 -6.245) 7.629 4.057 ( -0.633 -0.040 -3.334) 3.394 4.129 ( 1.020 4.119 -0.293) 4.254 4.246 ( -0.235 7.158 5.512) 9.038 4.552 ( 1.364 -1.382 18.223) 18.326 5.255 ( -0.842 -2.925 -10.027) 10.478 5.326 ( 7.118 2.122 -7.980) 10.902 5.820 ( -4.365 -3.703 -3.042) 6.482 5.914 ( 8.890 2.267 1.924) 9.374 7.097 ( 1.520 -5.973 -8.937) 10.856 7.380 ( 5.755 0.188 4.273) 7.170 7.584 ( 0.693 1.558 -3.718) 4.090 7.844 ( -9.539 6.882 9.825) 15.326 8.517 ( -6.533 -3.382 -1.527) 7.514 8.579 ( 4.575 3.032 1.613) 5.721 8.961 ( 9.303 -4.161 -2.162) 10.418 8.977 ( -2.622 -7.926 -0.517) 8.365 9.261 ( -1.435 12.358 -2.244) 12.641 9.428 ( -11.666 0.835 4.788) 12.638 9.799 ( -5.845 -7.778 -1.269) 9.812 9.913 ( 6.431 1.565 6.054) 8.970 10.243 ( -2.108 -3.368 -8.923) 9.768 10.369 ( 3.453 3.651 -1.645) 5.288 10.554 ( -6.549 0.247 -11.912) 13.595 10.811 ( 1.888 -3.631 -3.818) 5.597 10.856 ( 4.460 1.669 4.310) 6.423 10.972 ( -2.886 2.102 -2.532) 4.377 11.096 ( -0.069 -1.505 9.722) 9.838 11.255 ( 2.968 -3.094 8.630) 9.636 12.427 ( -4.080 -0.507 -4.953) 6.437 12.584 ( -6.315 1.221 -8.587) 10.729 12.608 ( 8.910 4.036 2.774) 10.167 12.863 ( -2.036 3.944 3.201) 5.473 13.008 ( -3.966 -4.969 1.608) 6.558 13.064 ( 4.387 2.842 4.613) 6.971 13.731 ( -10.493 -4.228 -1.864) 11.466 13.844 ( 6.061 3.589 4.536) 8.378 14.186 ( -1.288 0.537 -1.381) 1.963 14.294 ( -0.195 2.834 4.859) 5.628 14.889 ( -2.397 -2.454 -4.468) 5.633 14.986 ( 0.750 -5.613 -4.673) 7.342 15.137 ( -2.353 2.509 0.833) 3.539 15.239 ( 5.401 1.835 2.298) 6.150 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -17.715 -1.677 -4.354) 18.319 0.926 ( -19.848 -0.997 -1.728) 19.948 1.620 ( 2.295 -1.756 -1.251) 3.149 1.701 ( -10.429 -2.872 -9.027) 14.089 1.870 ( -25.251 -1.477 -5.680) 25.925 2.234 ( 4.938 -0.272 0.337) 4.957 2.343 ( 1.895 -0.211 0.007) 1.906 2.471 ( 0.740 -0.484 -0.736) 1.151 2.514 ( -1.897 -2.564 -3.764) 4.934 2.573 ( -1.534 -1.692 0.870) 2.444 2.584 ( -3.101 -0.427 0.184) 3.135 2.822 ( 3.590 -0.450 -0.662) 3.678 2.851 ( 3.318 0.593 -2.185) 4.017 2.935 ( -3.179 2.203 -1.963) 4.337 2.997 ( 7.206 -0.046 1.111) 7.291 3.115 ( 2.324 2.215 0.992) 3.361 3.180 ( 5.975 2.121 1.863) 6.608 3.427 ( 0.896 1.011 5.063) 5.240 3.522 ( 3.966 0.890 5.834) 7.110 3.600 ( -0.117 1.640 1.931) 2.536 3.706 ( -8.013 -2.772 -1.742) 8.655 3.856 ( -0.371 -0.459 0.544) 0.803 3.890 ( -2.270 1.647 -0.929) 2.955 3.943 ( -4.721 -1.432 -2.040) 5.339 3.962 ( 4.452 -3.281 -0.943) 5.610 4.212 ( 0.890 2.426 3.438) 4.301 4.331 ( -0.839 4.029 2.346) 4.737 4.777 ( -1.769 -1.945 25.542) 25.677 5.148 ( 1.757 -0.925 -6.826) 7.109 5.313 ( 8.386 2.069 -18.242) 20.184 5.719 ( -3.441 -1.645 -1.082) 3.965 6.083 ( 9.594 1.558 1.610) 9.852 6.992 ( 0.830 -3.162 -4.288) 5.392 7.380 ( -10.689 1.149 -2.076) 10.950 7.633 ( 12.823 -4.555 4.028) 14.191 7.945 ( -0.699 9.510 4.041) 10.356 8.377 ( -7.835 -2.006 -1.278) 8.188 8.678 ( 4.489 3.682 0.170) 5.808 8.853 ( -2.469 -9.273 -1.125) 9.662 9.044 ( 8.502 -2.021 -1.286) 8.833 9.269 ( -9.229 5.236 1.432) 10.707 9.344 ( -5.610 4.834 0.926) 7.463 9.644 ( -4.507 -7.709 -0.991) 8.985 9.927 ( -10.636 -0.740 -1.621) 10.784 10.228 ( 11.359 0.847 -0.800) 11.419 10.336 ( -5.426 -0.519 -7.280) 9.095 10.452 ( 3.824 4.924 -0.973) 6.310 10.743 ( 2.959 -6.477 -5.303) 8.879 10.925 ( -1.664 0.883 0.921) 2.097 11.006 ( 1.549 5.710 1.826) 6.192 11.133 ( -1.172 -3.536 3.241) 4.938 11.318 ( -2.562 -2.143 4.191) 5.359 12.291 ( -8.440 -2.236 -3.526) 9.416 12.433 ( -2.135 2.042 -5.331) 6.095 12.746 ( -9.165 -1.944 -1.471) 9.483 12.846 ( 11.549 2.922 3.448) 12.402 13.017 ( 0.991 -0.413 3.005) 3.191 13.272 ( 9.571 7.710 3.573) 12.799 13.567 ( -2.241 -6.248 -2.673) 7.156 13.996 ( 4.497 4.404 2.900) 6.930 14.155 ( -1.633 -0.985 -0.320) 1.934 14.359 ( -2.957 4.241 5.271) 7.383 14.731 ( -7.423 -7.751 -6.025) 12.308 14.857 ( -2.346 -0.931 -5.282) 5.854 15.168 ( -0.377 0.821 2.416) 2.579 15.332 ( 3.773 0.685 1.049) 3.976 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -19.154 0.000 0.000) 19.154 0.619 ( -21.806 0.000 0.000) 21.806 1.144 ( -38.246 0.000 0.000) 38.246 1.639 ( 2.494 -0.000 -0.000) 2.494 1.728 ( -4.287 0.000 0.000) 4.287 2.313 ( 5.139 -0.000 -0.000) 5.139 2.388 ( 2.332 -0.000 -0.000) 2.332 2.451 ( 0.092 -0.000 -0.000) 0.092 2.485 ( 0.404 -0.000 -0.000) 0.404 2.523 ( -4.410 0.000 0.000) 4.410 2.527 ( -4.029 0.000 0.000) 4.029 2.829 ( -0.677 0.000 0.000) 0.677 2.864 ( 0.415 -0.000 -0.000) 0.415 2.921 ( -0.937 0.000 0.000) 0.937 3.107 ( 5.368 -0.000 -0.000) 5.368 3.153 ( 6.018 -0.000 -0.000) 6.018 3.341 ( 10.024 -0.000 -0.000) 10.024 3.463 ( -1.644 0.000 0.000) 1.644 3.551 ( -1.489 0.000 0.000) 1.489 3.569 ( -2.977 0.000 0.000) 2.977 3.622 ( -1.839 0.000 0.000) 1.839 3.827 ( -2.141 0.000 0.000) 2.141 3.829 ( -6.658 0.000 0.000) 6.658 3.919 ( -1.263 0.000 0.000) 1.263 4.022 ( 5.331 -0.000 -0.000) 5.331 4.267 ( 3.216 -0.000 -0.000) 3.216 4.345 ( -0.844 0.000 0.000) 0.844 5.043 ( -1.586 0.000 0.000) 1.586 5.134 ( 1.766 -0.000 -0.000) 1.766 5.169 ( 5.495 -0.000 -0.000) 5.495 5.670 ( -2.149 0.000 0.000) 2.149 6.225 ( 7.832 -0.000 -0.000) 7.832 6.978 ( 1.999 -0.000 -0.000) 1.999 7.204 ( -11.650 0.000 0.000) 11.650 7.837 ( 13.849 -0.000 -0.000) 13.849 8.022 ( 2.166 -0.000 -0.000) 2.166 8.249 ( -7.549 0.000 0.000) 7.549 8.745 ( -3.962 0.000 0.000) 3.962 8.773 ( 4.908 -0.000 -0.000) 4.908 9.151 ( -10.536 0.000 0.000) 10.536 9.152 ( 8.848 -0.000 -0.000) 8.848 9.335 ( -1.114 0.000 0.000) 1.114 9.548 ( -4.205 0.000 0.000) 4.205 9.730 ( -13.045 0.000 0.000) 13.045 10.209 ( -4.438 0.000 0.000) 4.438 10.422 ( 12.399 -0.000 -0.000) 12.399 10.544 ( 4.927 -0.000 -0.000) 4.927 10.694 ( 2.010 -0.000 -0.000) 2.010 10.910 ( -2.559 0.000 0.000) 2.559 10.999 ( -4.209 0.000 0.000) 4.209 11.145 ( 0.436 -0.000 -0.000) 0.436 11.252 ( -6.598 0.000 0.000) 6.598 12.127 ( -7.770 0.000 0.000) 7.770 12.403 ( -0.504 0.000 0.000) 0.504 12.620 ( -5.866 0.000 0.000) 5.866 12.922 ( -3.819 0.000 0.000) 3.819 13.151 ( 14.232 -0.000 -0.000) 14.232 13.485 ( 1.771 -0.000 -0.000) 1.771 13.541 ( 14.331 -0.000 -0.000) 14.331 14.087 ( 1.601 -0.000 -0.000) 1.601 14.113 ( -3.084 0.000 0.000) 3.084 14.379 ( -4.006 0.000 0.000) 4.006 14.495 ( -10.505 0.000 0.000) 10.505 14.796 ( -1.864 0.000 0.000) 1.864 15.177 ( -0.631 0.000 0.000) 0.631 15.385 ( 2.469 -0.000 -0.000) 2.469 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.000 6.758 13.740) 15.312 1.220 ( -0.000 9.747 16.194) 18.901 1.851 ( -0.000 0.146 2.498) 2.503 1.887 ( -0.000 0.807 9.865) 9.898 2.192 ( -0.000 2.004 0.466) 2.058 2.285 ( 0.000 -2.869 -10.776) 11.151 2.328 ( 0.000 -2.656 1.675) 3.140 2.395 ( -0.000 4.441 3.076) 5.403 2.441 ( -0.000 5.706 13.179) 14.361 2.445 ( 0.000 -1.164 -2.922) 3.145 2.593 ( -0.000 0.734 3.192) 3.275 2.750 ( 0.000 -6.799 -8.322) 10.746 2.837 ( -0.000 6.871 -3.249) 7.600 3.035 ( 0.000 -1.721 -3.874) 4.239 3.109 ( -0.000 0.892 5.723) 5.793 3.188 ( 0.000 2.823 -9.044) 9.474 3.237 ( 0.000 -7.717 3.417) 8.439 3.242 ( -0.000 -1.188 1.784) 2.143 3.411 ( 0.000 -5.569 0.454) 5.588 3.491 ( 0.000 -5.398 0.108) 5.399 3.759 ( -0.000 5.398 5.654) 7.818 3.868 ( -0.000 3.890 4.243) 5.757 3.906 ( -0.000 2.038 3.429) 3.989 3.989 ( -0.000 7.847 -4.446) 9.019 4.058 ( 0.000 -1.534 -3.288) 3.628 4.136 ( 0.000 -0.807 0.655) 1.039 4.268 ( 0.000 0.764 -1.867) 2.017 4.313 ( -0.000 3.272 7.266) 7.968 5.228 ( 0.000 -0.788 -4.109) 4.184 5.487 ( 0.000 -6.702 -11.856) 13.620 5.674 ( -0.000 1.046 0.771) 1.300 6.011 ( 0.000 -5.937 -5.794) 8.296 6.988 ( 0.000 -1.505 -3.000) 3.356 7.380 ( -0.000 14.084 1.845) 14.205 7.511 ( 0.000 -11.113 -3.227) 11.572 8.130 ( -0.000 0.473 4.554) 4.579 8.399 ( -0.000 3.185 4.317) 5.365 8.654 ( 0.000 -3.830 -0.077) 3.831 8.747 ( 0.000 -0.843 -2.110) 2.273 9.153 ( -0.000 10.690 3.033) 11.112 9.179 ( 0.000 -6.370 0.494) 6.389 9.564 ( -0.000 0.435 6.360) 6.375 9.687 ( -0.000 3.113 3.284) 4.525 10.012 ( -0.000 3.654 8.663) 9.402 10.307 ( 0.000 -10.842 -11.541) 15.835 10.381 ( 0.000 0.755 -1.076) 1.315 10.613 ( -0.000 3.460 -0.747) 3.539 10.834 ( -0.000 -1.538 15.745) 15.820 10.845 ( -0.000 5.257 -5.602) 7.683 10.992 ( 0.000 -2.878 -0.942) 3.028 11.070 ( 0.000 -4.671 -0.837) 4.745 11.095 ( 0.000 -4.591 -2.849) 5.403 12.355 ( -0.000 0.984 0.939) 1.361 12.582 ( 0.000 3.335 -12.554) 12.990 12.712 ( -0.000 5.111 6.795) 8.502 12.760 ( -0.000 4.430 3.095) 5.404 12.984 ( 0.000 -0.181 -4.375) 4.378 13.476 ( 0.000 -10.493 0.282) 10.497 13.579 ( 0.000 -5.579 5.560) 7.876 14.110 ( -0.000 5.274 -3.324) 6.234 14.121 ( -0.000 2.206 4.344) 4.872 14.451 ( 0.000 -2.178 2.743) 3.502 14.619 ( -0.000 -0.806 5.987) 6.041 15.011 ( 0.000 1.121 -6.482) 6.578 15.030 ( -0.000 1.174 5.147) 5.279 15.241 ( 0.000 2.937 -4.703) 5.545 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.245 3.925 8.513) 9.377 1.471 ( 0.584 7.348 12.685) 14.671 1.764 ( -11.715 0.435 -0.191) 11.725 1.881 ( -10.086 -1.108 0.295) 10.151 2.148 ( 1.568 -5.563 -5.816) 8.199 2.236 ( 7.847 -3.916 -1.270) 8.861 2.337 ( 6.795 2.211 -1.606) 7.324 2.372 ( 1.103 -2.243 -6.442) 6.910 2.438 ( 1.796 0.889 -0.105) 2.007 2.625 ( 3.912 -5.612 -5.612) 8.849 2.637 ( -0.157 1.469 3.442) 3.746 2.815 ( 7.799 10.084 10.509) 16.521 2.855 ( -1.320 3.782 2.124) 4.534 2.973 ( -1.427 -0.384 -3.875) 4.148 3.032 ( -7.884 -2.953 0.285) 8.424 3.102 ( -8.897 0.050 0.266) 8.902 3.247 ( 0.561 -0.819 0.480) 1.103 3.307 ( 0.743 -1.015 0.420) 1.326 3.342 ( -5.659 -4.607 -2.574) 7.738 3.432 ( 3.660 0.992 5.436) 6.628 3.825 ( 0.175 -1.270 2.549) 2.853 3.895 ( -2.269 -1.320 1.279) 2.920 3.957 ( -0.180 2.188 -0.768) 2.326 4.019 ( 3.078 -0.550 -6.203) 6.947 4.082 ( 0.790 5.041 9.282) 10.592 4.148 ( -3.356 1.189 -0.165) 3.564 4.271 ( -0.686 6.128 3.817) 7.252 4.446 ( 4.245 -0.485 9.652) 10.556 5.184 ( 2.712 0.454 -6.657) 7.203 5.279 ( -0.596 -5.311 -14.550) 15.500 5.717 ( 4.116 0.713 0.654) 4.228 5.901 ( -1.207 -4.640 -4.257) 6.412 6.955 ( 4.356 -2.547 -5.592) 7.532 7.389 ( -3.391 -6.152 0.973) 7.092 7.519 ( 2.144 11.091 -0.830) 11.327 8.151 ( -7.476 0.488 8.452) 11.295 8.480 ( 2.255 2.345 3.028) 4.445 8.624 ( 0.026 -4.693 -1.001) 4.799 8.735 ( 3.681 0.761 -3.209) 4.943 9.085 ( -3.784 -7.526 -1.038) 8.487 9.278 ( 0.212 10.068 3.211) 10.569 9.675 ( 0.461 3.512 1.678) 3.920 9.697 ( 0.377 -1.464 5.256) 5.469 9.992 ( -7.739 -7.612 -3.704) 11.469 10.207 ( 5.642 -1.244 -0.476) 5.797 10.380 ( -2.805 4.243 -1.239) 5.235 10.675 ( 3.152 4.439 1.148) 5.564 10.763 ( -4.998 2.093 -7.779) 9.480 10.809 ( 0.388 -8.091 -4.360) 9.199 11.025 ( -0.903 -0.741 -1.951) 2.274 11.063 ( 3.073 -6.007 4.086) 7.888 11.136 ( 3.011 0.569 12.971) 13.328 12.400 ( 3.907 1.999 0.651) 4.436 12.484 ( -0.700 4.121 -8.539) 9.507 12.800 ( -3.096 2.837 -3.096) 5.218 12.828 ( 1.337 5.284 3.695) 6.585 12.930 ( -1.175 0.972 1.642) 2.241 13.330 ( -9.391 -8.619 0.750) 12.769 13.655 ( 6.113 -1.922 4.990) 8.122 14.067 ( -7.581 1.189 0.196) 7.676 14.231 ( 1.910 2.231 5.530) 6.262 14.329 ( -9.912 1.145 0.777) 10.008 14.794 ( 11.956 -2.202 1.845) 12.296 14.940 ( -1.047 0.082 -5.281) 5.384 15.107 ( 2.683 1.267 2.980) 4.205 15.197 ( -1.080 1.151 -4.119) 4.411 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -9.113 0.309 0.603) 9.138 1.474 ( -16.669 0.406 1.019) 16.705 1.613 ( -5.260 -0.371 -1.102) 5.387 1.846 ( -3.436 6.111 5.838) 9.123 2.091 ( 4.342 -4.003 -1.510) 6.096 2.233 ( 3.369 -5.642 -9.487) 11.540 2.344 ( 7.039 -2.331 3.514) 8.206 2.454 ( 1.412 -0.235 -0.541) 1.530 2.474 ( 3.193 1.994 -2.800) 4.692 2.626 ( 2.093 1.782 -0.834) 2.872 2.685 ( 2.926 -0.707 0.360) 3.031 2.763 ( -14.468 -4.249 -2.187) 15.237 2.834 ( -3.929 0.822 -2.969) 4.993 2.894 ( -3.715 -0.737 -0.141) 3.791 2.969 ( 0.239 0.998 -1.407) 1.741 3.111 ( -6.638 0.675 3.133) 7.371 3.230 ( 2.356 5.321 3.448) 6.764 3.293 ( 2.929 -1.585 2.092) 3.933 3.381 ( 5.197 1.634 2.611) 6.041 3.584 ( 3.060 2.517 6.189) 7.349 3.828 ( 1.894 -3.436 -0.076) 3.924 3.853 ( 0.066 -3.633 -0.347) 3.650 3.908 ( -4.152 0.462 -2.627) 4.935 3.982 ( -1.197 -0.041 -3.294) 3.505 4.027 ( -5.129 -0.300 -4.901) 7.101 4.254 ( -2.489 3.473 11.859) 12.605 4.371 ( -1.547 6.249 3.127) 7.157 4.665 ( 9.079 -1.260 13.627) 16.422 5.093 ( 1.871 -3.175 -11.686) 12.253 5.147 ( 3.432 0.804 -9.519) 10.151 5.811 ( -2.383 -2.430 -2.109) 4.004 5.816 ( 8.121 0.649 0.529) 8.164 6.935 ( 4.163 -2.761 -4.743) 6.888 7.360 ( 1.779 -2.512 2.893) 4.224 7.574 ( -1.072 5.017 -3.119) 6.004 8.133 ( -10.239 2.998 7.798) 13.215 8.555 ( -3.536 -2.083 -0.648) 4.155 8.564 ( 3.058 1.881 1.396) 3.853 8.782 ( 7.937 -1.323 -3.216) 8.666 8.957 ( -3.918 -6.109 -0.900) 7.313 9.385 ( -1.999 10.306 2.673) 10.833 9.613 ( -7.788 0.920 1.157) 7.927 9.762 ( -4.617 -10.159 -6.141) 12.737 9.859 ( 9.347 -0.084 4.538) 10.391 10.230 ( -5.306 -0.173 0.488) 5.331 10.369 ( -0.412 4.914 0.227) 4.937 10.559 ( -8.799 0.252 -7.101) 11.310 10.679 ( 1.602 -4.749 -6.751) 8.408 10.850 ( 5.988 2.598 3.837) 7.572 11.007 ( -0.480 2.818 -0.174) 2.864 11.102 ( 3.630 -7.341 2.261) 8.496 11.305 ( 2.514 0.251 7.956) 8.348 12.438 ( -1.639 2.672 -1.773) 3.601 12.519 ( 9.020 2.023 0.944) 9.293 12.632 ( -10.471 0.111 -6.409) 12.277 12.929 ( 2.519 4.276 1.724) 5.254 13.011 ( 3.143 0.851 2.602) 4.168 13.128 ( -9.745 -4.908 0.834) 10.943 13.802 ( 8.368 0.575 2.847) 8.857 13.891 ( -16.179 -1.852 0.112) 16.285 14.216 ( -3.545 0.769 -0.282) 3.638 14.382 ( 1.288 4.153 5.594) 7.085 14.849 ( 0.390 -3.684 -5.129) 6.327 14.890 ( 0.348 -1.106 -1.226) 1.688 15.161 ( 1.806 0.559 -0.981) 2.130 15.198 ( 3.530 1.233 1.370) 3.982 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -16.540 0.000 0.000) 16.540 1.211 ( -20.207 0.000 0.000) 20.207 1.580 ( 0.692 -0.000 -0.000) 0.692 1.796 ( -9.767 0.000 0.000) 9.767 2.142 ( 0.085 -0.000 -0.000) 0.085 2.247 ( -22.368 0.000 0.000) 22.368 2.254 ( 8.720 -0.000 -0.000) 8.720 2.463 ( 1.022 -0.000 -0.000) 1.022 2.500 ( 8.970 -0.000 -0.000) 8.970 2.522 ( -5.284 0.000 0.000) 5.284 2.640 ( -4.039 0.000 0.000) 4.039 2.772 ( 0.642 -0.000 -0.000) 0.642 2.812 ( 4.406 -0.000 -0.000) 4.406 2.910 ( 5.269 -0.000 -0.000) 5.269 2.999 ( -3.379 0.000 0.000) 3.379 3.035 ( 3.381 -0.000 -0.000) 3.381 3.216 ( -4.130 0.000 0.000) 4.130 3.418 ( 5.494 -0.000 -0.000) 5.494 3.504 ( 6.181 -0.000 -0.000) 6.181 3.639 ( -1.541 0.000 0.000) 1.541 3.791 ( -8.016 0.000 0.000) 8.016 3.853 ( 1.241 -0.000 -0.000) 1.241 3.859 ( 4.450 -0.000 -0.000) 4.450 3.925 ( -2.084 0.000 0.000) 2.084 3.959 ( -1.704 0.000 0.000) 1.704 4.285 ( -4.394 0.000 0.000) 4.394 4.385 ( -1.978 0.000 0.000) 1.978 4.932 ( 11.414 -0.000 -0.000) 11.414 5.055 ( 3.682 -0.000 -0.000) 3.682 5.076 ( -0.546 0.000 0.000) 0.546 5.750 ( -3.108 0.000 0.000) 3.108 5.955 ( 10.237 -0.000 -0.000) 10.237 6.934 ( 1.809 -0.000 -0.000) 1.809 7.458 ( 10.155 -0.000 -0.000) 10.155 7.510 ( -7.141 0.000 0.000) 7.141 8.072 ( -7.120 0.000 0.000) 7.120 8.466 ( -6.684 0.000 0.000) 6.684 8.638 ( 4.250 -0.000 -0.000) 4.250 8.830 ( 0.332 -0.000 -0.000) 0.332 8.915 ( 5.179 -0.000 -0.000) 5.179 9.407 ( -4.570 0.000 0.000) 4.570 9.498 ( -11.543 0.000 0.000) 11.543 9.622 ( -1.214 0.000 0.000) 1.214 10.047 ( 12.844 -0.000 -0.000) 12.844 10.091 ( -11.855 0.000 0.000) 11.855 10.390 ( -8.109 0.000 0.000) 8.109 10.429 ( 2.889 -0.000 -0.000) 2.889 10.637 ( 2.163 -0.000 -0.000) 2.163 10.934 ( 1.307 -0.000 -0.000) 1.307 11.074 ( -0.885 0.000 0.000) 0.885 11.082 ( 3.918 -0.000 -0.000) 3.918 11.368 ( -0.390 0.000 0.000) 0.390 12.419 ( -12.206 0.000 0.000) 12.206 12.429 ( -1.284 0.000 0.000) 1.284 12.693 ( 12.906 -0.000 -0.000) 12.906 12.886 ( -12.511 0.000 0.000) 12.511 13.007 ( 2.965 -0.000 -0.000) 2.965 13.183 ( 9.846 -0.000 -0.000) 9.846 13.651 ( -14.594 0.000 0.000) 14.594 13.940 ( 7.857 -0.000 -0.000) 7.857 14.179 ( -2.296 0.000 0.000) 2.296 14.452 ( -0.350 0.000 0.000) 0.350 14.747 ( -5.938 0.000 0.000) 5.938 14.855 ( -2.004 0.000 0.000) 2.004 15.184 ( 0.705 -0.000 -0.000) 0.705 15.274 ( 5.144 -0.000 -0.000) 5.144 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.000 1.975 4.182) 4.625 1.605 ( -0.000 2.487 4.777) 5.385 1.896 ( -0.000 2.854 4.466) 5.300 1.989 ( 0.000 -2.326 -6.957) 7.335 2.019 ( 0.000 -1.724 -0.946) 1.967 2.138 ( -0.000 -2.064 3.539) 4.097 2.258 ( 0.000 -4.567 -8.701) 9.827 2.259 ( -0.000 2.386 0.108) 2.389 2.433 ( 0.000 0.248 -0.720) 0.762 2.506 ( 0.000 -3.144 -3.021) 4.360 2.691 ( -0.000 1.165 2.811) 3.043 2.872 ( -0.000 6.095 -0.012) 6.095 2.939 ( 0.000 -0.240 -2.683) 2.694 2.971 ( -0.000 1.337 8.459) 8.565 3.090 ( 0.000 -1.830 -0.368) 1.866 3.155 ( 0.000 -3.141 -3.354) 4.595 3.225 ( -0.000 1.379 2.737) 3.064 3.298 ( 0.000 -0.599 0.229) 0.641 3.346 ( 0.000 -2.285 -0.678) 2.384 3.475 ( -0.000 5.379 5.031) 7.365 3.831 ( 0.000 -1.537 0.342) 1.575 3.833 ( 0.000 -7.345 -4.180) 8.451 3.950 ( 0.000 1.794 -2.847) 3.365 3.970 ( -0.000 1.646 -1.514) 2.236 4.271 ( -0.000 5.956 4.930) 7.732 4.293 ( -0.000 4.855 15.832) 16.560 4.313 ( -0.000 1.957 1.804) 2.662 4.457 ( 0.000 -3.106 3.031) 4.340 5.064 ( 0.000 -4.510 -15.142) 15.800 5.103 ( 0.000 0.773 -4.817) 4.879 5.693 ( -0.000 0.038 0.154) 0.159 5.840 ( 0.000 -2.650 -2.343) 3.537 6.854 ( 0.000 -1.595 -3.814) 4.134 7.379 ( 0.000 -3.966 0.935) 4.074 7.578 ( -0.000 7.523 -0.836) 7.569 8.313 ( -0.000 -0.104 9.531) 9.532 8.502 ( -0.000 0.996 1.635) 1.914 8.578 ( 0.000 -1.737 -1.362) 2.207 8.677 ( 0.000 1.136 -4.785) 4.918 9.036 ( 0.000 -5.884 -1.823) 6.160 9.406 ( -0.000 8.615 6.078) 10.543 9.684 ( 0.000 -3.003 -1.523) 3.367 9.719 ( -0.000 1.955 1.012) 2.201 9.885 ( 0.000 -8.312 -7.270) 11.043 10.247 ( -0.000 2.048 7.522) 7.796 10.464 ( -0.000 9.143 -0.266) 9.147 10.672 ( 0.000 -9.871 -4.472) 10.837 10.691 ( -0.000 3.339 1.188) 3.544 10.756 ( 0.000 -0.706 -4.245) 4.303 10.976 ( 0.000 -4.152 -1.021) 4.275 11.012 ( 0.000 -0.324 -0.617) 0.697 11.264 ( -0.000 -0.179 9.211) 9.213 12.384 ( -0.000 1.155 -0.173) 1.168 12.461 ( -0.000 4.082 -3.011) 5.073 12.801 ( 0.000 1.000 -4.187) 4.305 12.881 ( -0.000 2.880 1.862) 3.430 12.965 ( -0.000 1.072 1.500) 1.844 13.354 ( 0.000 -4.735 0.239) 4.741 13.629 ( -0.000 -1.887 2.957) 3.508 14.131 ( -0.000 1.892 -0.366) 1.927 14.325 ( -0.000 2.426 8.370) 8.714 14.454 ( 0.000 -1.148 0.499) 1.252 14.652 ( 0.000 -0.608 -2.913) 2.976 14.908 ( 0.000 0.285 -1.972) 1.992 15.125 ( -0.000 0.570 1.834) 1.921 15.164 ( 0.000 0.005 -3.252) 3.252 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -3.435 0.000 0.000) 3.435 1.602 ( -4.683 0.000 0.000) 4.683 1.787 ( -15.729 0.000 0.000) 15.729 1.989 ( 4.215 -0.000 -0.000) 4.215 2.007 ( -0.139 0.000 0.000) 0.139 2.106 ( -5.736 0.000 0.000) 5.736 2.229 ( 8.735 -0.000 -0.000) 8.735 2.399 ( 10.000 -0.000 -0.000) 10.000 2.441 ( 2.033 -0.000 -0.000) 2.033 2.497 ( 4.850 -0.000 -0.000) 4.850 2.703 ( -1.238 0.000 0.000) 1.238 2.867 ( -3.408 0.000 0.000) 3.408 2.945 ( 1.630 -0.000 -0.000) 1.630 2.969 ( -6.526 0.000 0.000) 6.526 2.981 ( -13.849 0.000 0.000) 13.849 3.161 ( 7.817 -0.000 -0.000) 7.817 3.248 ( -6.955 0.000 0.000) 6.955 3.308 ( -2.418 0.000 0.000) 2.418 3.313 ( 6.806 -0.000 -0.000) 6.806 3.582 ( 4.306 -0.000 -0.000) 4.306 3.779 ( 2.115 -0.000 -0.000) 2.115 3.826 ( -0.168 0.000 0.000) 0.168 3.930 ( -1.230 0.000 0.000) 1.230 3.965 ( -0.096 0.000 0.000) 0.096 4.144 ( -12.497 0.000 0.000) 12.497 4.407 ( -2.820 0.000 0.000) 2.820 4.439 ( -1.353 0.000 0.000) 1.353 4.549 ( 15.181 -0.000 -0.000) 15.181 4.954 ( 2.642 -0.000 -0.000) 2.642 5.079 ( 0.134 -0.000 -0.000) 0.134 5.728 ( 4.767 -0.000 -0.000) 4.767 5.810 ( -0.899 0.000 0.000) 0.899 6.846 ( 2.914 -0.000 -0.000) 2.914 7.360 ( -0.906 0.000 0.000) 0.906 7.598 ( -0.837 0.000 0.000) 0.837 8.321 ( -7.306 0.000 0.000) 7.306 8.540 ( 2.792 -0.000 -0.000) 2.792 8.569 ( -0.071 0.000 0.000) 0.071 8.667 ( 3.706 -0.000 -0.000) 3.706 8.975 ( -3.091 0.000 0.000) 3.091 9.509 ( -2.215 0.000 0.000) 2.215 9.612 ( 1.811 -0.000 -0.000) 1.811 9.762 ( -5.722 0.000 0.000) 5.722 9.785 ( 4.383 -0.000 -0.000) 4.383 10.303 ( -1.189 0.000 0.000) 1.189 10.456 ( -6.624 0.000 0.000) 6.624 10.586 ( 1.138 -0.000 -0.000) 1.138 10.645 ( -8.847 0.000 0.000) 8.847 10.788 ( 7.814 -0.000 -0.000) 7.814 11.007 ( 5.553 -0.000 -0.000) 5.553 11.013 ( 0.730 -0.000 -0.000) 0.730 11.325 ( 1.417 -0.000 -0.000) 1.417 12.424 ( 5.030 -0.000 -0.000) 5.030 12.462 ( -0.403 0.000 0.000) 0.403 12.724 ( -7.097 0.000 0.000) 7.097 12.918 ( 2.050 -0.000 -0.000) 2.050 12.991 ( 1.964 -0.000 -0.000) 1.964 13.259 ( -9.616 0.000 0.000) 9.616 13.701 ( 7.593 -0.000 -0.000) 7.593 14.084 ( -8.931 0.000 0.000) 8.931 14.311 ( -10.940 0.000 0.000) 10.940 14.412 ( 1.996 -0.000 -0.000) 1.996 14.734 ( 8.540 -0.000 -0.000) 8.540 14.895 ( -0.778 0.000 0.000) 0.778 15.126 ( 0.538 -0.000 -0.000) 0.538 15.173 ( 2.456 -0.000 -0.000) 2.456 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.000 -0.000 23.158) 23.158 0.763 ( -0.000 -0.000 23.158) 23.158 1.568 ( -0.000 -0.000 38.325) 38.325 1.827 ( -0.000 -0.000 7.027) 7.027 1.827 ( -0.000 -0.000 7.027) 7.027 2.362 ( 0.000 0.000 -1.276) 1.276 2.362 ( 0.000 0.000 -1.276) 1.276 2.368 ( 0.000 0.000 -1.491) 1.491 2.492 ( -0.000 -0.000 0.842) 0.842 2.492 ( -0.000 -0.000 0.842) 0.842 2.531 ( 0.000 0.000 -1.765) 1.765 2.780 ( 0.000 0.000 -5.180) 5.180 2.780 ( 0.000 0.000 -5.180) 5.180 2.988 ( -0.000 -0.000 6.717) 6.717 3.157 ( 0.000 0.000 -13.033) 13.033 3.362 ( 0.000 0.000 -10.723) 10.723 3.410 ( 0.000 0.000 1.155) 1.155 3.410 ( 0.000 -0.000 1.155) 1.155 3.460 ( -0.000 -0.000 15.098) 15.098 3.535 ( 0.000 0.000 0.150) 0.150 3.535 ( 0.000 -0.000 0.150) 0.150 3.714 ( -0.000 -0.000 2.062) 2.062 3.714 ( -0.000 -0.000 2.062) 2.062 4.022 ( 0.000 0.000 -4.827) 4.827 4.022 ( 0.000 0.000 -4.827) 4.827 4.068 ( -0.000 -0.000 12.828) 12.828 4.274 ( 0.000 0.000 -2.890) 2.890 4.274 ( 0.000 0.000 -2.890) 2.890 5.274 ( 0.000 0.000 -0.435) 0.435 5.635 ( -0.000 -0.000 0.565) 0.565 5.783 ( 0.000 0.000 -13.093) 13.093 6.202 ( 0.000 0.000 -7.338) 7.338 7.058 ( -0.000 -0.000 1.107) 1.107 7.058 ( -0.000 -0.000 1.107) 1.107 7.941 ( 0.000 0.000 -5.161) 5.161 7.941 ( 0.000 0.000 -5.161) 5.161 8.269 ( -0.000 -0.000 6.546) 6.546 8.778 ( -0.000 -0.000 5.459) 5.459 8.778 ( -0.000 -0.000 5.459) 5.459 8.848 ( 0.000 0.000 -0.329) 0.329 9.337 ( -0.000 -0.000 2.261) 2.261 9.337 ( -0.000 -0.000 2.261) 2.261 9.715 ( -0.000 -0.000 10.987) 10.987 9.715 ( -0.000 -0.000 10.987) 10.987 10.519 ( 0.000 0.000 -7.556) 7.556 10.519 ( 0.000 0.000 -7.556) 7.556 10.565 ( -0.000 -0.000 22.808) 22.808 10.693 ( 0.000 0.000 -5.198) 5.198 10.693 ( 0.000 0.000 -5.198) 5.198 11.135 ( 0.000 0.000 -1.015) 1.015 11.135 ( 0.000 0.000 -1.015) 1.015 11.252 ( 0.000 0.000 -5.460) 5.460 12.343 ( 0.000 0.000 -2.677) 2.677 12.640 ( -0.000 -0.000 5.540) 5.540 12.640 ( -0.000 -0.000 5.540) 5.540 12.651 ( 0.000 0.000 -12.419) 12.419 13.128 ( 0.000 0.000 -10.654) 10.654 13.758 ( 0.000 0.000 -0.040) 0.040 13.758 ( 0.000 -0.000 -0.040) 0.040 13.981 ( 0.000 0.000 -1.629) 1.629 13.981 ( 0.000 0.000 -1.629) 1.629 14.546 ( -0.000 -0.000 8.196) 8.196 14.546 ( -0.000 -0.000 8.196) 8.196 14.935 ( -0.000 -0.000 6.540) 6.540 15.054 ( 0.000 0.000 -6.189) 6.189 15.100 ( 0.000 0.000 -3.977) 3.977 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 1.402 0.810 22.168) 22.227 1.077 ( 3.872 2.236 20.097) 20.588 1.777 ( -6.961 -4.019 6.617) 10.412 1.926 ( -1.742 -1.006 6.866) 7.155 2.087 ( 10.380 5.993 20.950) 24.136 2.287 ( -1.479 -0.854 -3.775) 4.143 2.364 ( 0.259 0.149 4.614) 4.624 2.417 ( 4.131 2.385 -1.871) 5.124 2.466 ( -2.987 -1.725 -1.498) 3.760 2.519 ( 3.052 1.762 0.233) 3.531 2.525 ( 2.963 1.710 -3.780) 5.098 2.670 ( 0.981 0.566 -6.947) 7.039 2.795 ( 2.527 1.459 -3.221) 4.347 3.023 ( 1.221 0.705 -12.834) 12.911 3.092 ( 1.105 0.638 5.560) 5.705 3.227 ( -6.490 -3.747 -3.231) 8.161 3.280 ( -3.612 -2.085 -0.108) 4.172 3.390 ( -8.262 -4.770 1.721) 9.694 3.519 ( 0.527 0.304 -3.239) 3.295 3.527 ( -8.273 -4.776 3.716) 10.250 3.669 ( 2.805 1.619 15.173) 15.515 3.767 ( 6.419 3.706 3.402) 8.156 3.837 ( 3.801 2.195 1.137) 4.534 3.885 ( -0.535 -0.309 -2.437) 2.514 4.073 ( 5.622 3.246 -5.992) 8.834 4.200 ( -2.746 -1.585 -3.399) 4.648 4.234 ( -0.094 -0.054 5.113) 5.114 4.258 ( 1.791 1.034 5.292) 5.681 5.240 ( 0.840 0.485 -5.871) 5.951 5.579 ( -3.600 -2.078 -14.797) 15.369 5.664 ( 1.990 1.149 1.426) 2.704 6.090 ( -2.394 -1.382 -7.694) 8.176 7.081 ( 4.302 2.484 -2.445) 5.536 7.118 ( 3.215 1.856 1.978) 4.206 7.714 ( -9.262 -5.348 -4.281) 11.520 8.010 ( 2.388 1.379 -0.918) 2.907 8.364 ( 1.855 1.071 6.560) 6.901 8.800 ( 1.541 0.890 2.487) 3.058 8.805 ( -3.893 -2.248 -0.475) 4.521 8.933 ( 4.047 2.337 6.098) 7.683 9.265 ( -4.922 -2.842 1.885) 5.988 9.492 ( 6.577 3.797 2.972) 8.155 9.711 ( -5.891 -3.401 9.664) 11.818 9.932 ( 4.573 2.640 7.034) 8.795 10.347 ( -3.771 -2.177 -8.208) 9.291 10.484 ( 2.874 1.659 -12.733) 13.158 10.585 ( -1.532 -0.884 0.874) 1.973 10.718 ( 2.684 1.549 -5.440) 6.260 10.843 ( 0.433 0.250 24.089) 24.095 11.059 ( -4.399 -2.540 -1.700) 5.357 11.127 ( -0.430 -0.248 -4.285) 4.314 11.182 ( 0.080 0.046 -2.687) 2.688 12.336 ( 1.990 1.149 -1.086) 2.542 12.512 ( 2.171 1.253 -15.568) 15.769 12.678 ( -1.833 -1.058 8.190) 8.459 12.731 ( 1.572 0.908 6.265) 6.523 12.996 ( -3.572 -2.062 -5.688) 7.026 13.643 ( -12.895 -7.445 2.967) 15.182 13.714 ( -3.653 -2.109 4.182) 5.940 13.979 ( 2.726 1.574 -2.113) 3.791 14.077 ( 6.502 3.754 0.871) 7.559 14.401 ( -13.525 -7.809 4.948) 16.383 14.778 ( 8.326 4.807 6.816) 11.785 14.993 ( 0.594 0.343 -6.427) 6.464 15.014 ( 1.482 0.856 5.096) 5.376 15.121 ( 5.531 3.193 -6.850) 9.365 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -1.367 -0.789 16.744) 16.818 1.318 ( -1.408 -0.813 14.559) 14.650 1.670 ( -6.544 -3.778 1.415) 7.687 1.828 ( -9.634 -5.562 -1.806) 11.270 2.289 ( -0.247 -0.142 -2.479) 2.496 2.320 ( 3.333 1.924 2.737) 4.723 2.391 ( 3.343 1.930 -2.055) 4.373 2.430 ( 1.803 1.041 -2.331) 3.125 2.490 ( 4.403 2.542 -2.626) 5.722 2.550 ( 3.692 2.132 -3.517) 5.527 2.678 ( 4.960 2.863 -3.336) 6.627 2.712 ( 7.469 4.312 13.061) 15.652 2.845 ( 5.703 3.293 2.561) 7.066 2.879 ( -1.773 -1.024 -12.375) 12.543 3.050 ( -12.637 -7.296 -0.620) 14.605 3.065 ( -3.852 -2.224 0.882) 4.535 3.183 ( -11.159 -6.442 -3.177) 13.271 3.353 ( 3.633 2.097 3.796) 5.657 3.408 ( -5.767 -3.329 3.697) 7.616 3.447 ( -2.869 -1.657 1.096) 3.490 3.868 ( 1.507 0.870 -0.413) 1.789 3.879 ( 4.124 2.381 8.276) 9.548 3.923 ( 1.227 0.708 8.187) 8.309 3.966 ( 4.671 2.697 1.705) 5.656 4.076 ( 1.981 1.144 -8.810) 9.102 4.129 ( -0.788 -0.455 3.000) 3.135 4.148 ( -4.768 -2.753 -4.277) 6.971 4.479 ( 4.765 2.751 14.610) 15.612 5.197 ( 3.516 2.030 -8.659) 9.563 5.344 ( -2.952 -1.704 -15.286) 15.661 5.743 ( 4.857 2.804 1.174) 5.730 5.954 ( -3.447 -1.990 -6.411) 7.546 7.123 ( 4.971 2.870 -8.008) 9.853 7.223 ( 5.098 2.943 2.496) 6.394 7.543 ( -4.711 -2.720 -0.421) 5.456 8.000 ( -5.157 -2.978 3.929) 7.134 8.471 ( 2.549 1.471 4.754) 5.591 8.702 ( -6.042 -3.488 -0.810) 7.023 8.872 ( 5.415 3.126 -1.625) 6.460 9.056 ( 1.801 1.040 5.731) 6.097 9.182 ( -5.036 -2.907 -0.156) 5.817 9.573 ( -2.817 -1.626 3.046) 4.456 9.773 ( 3.138 1.812 7.711) 8.520 9.996 ( -3.293 -1.901 1.335) 4.030 10.245 ( 2.253 1.301 -5.585) 6.162 10.350 ( -1.501 -0.867 -12.145) 12.268 10.642 ( 4.661 2.691 1.849) 5.691 10.642 ( -2.921 -1.686 -7.720) 8.424 10.960 ( -2.946 -1.701 -1.657) 3.783 11.008 ( -3.238 -1.869 -2.950) 4.762 11.109 ( 0.011 0.007 14.277) 14.277 11.234 ( 3.509 2.026 4.381) 5.968 12.400 ( 2.387 1.378 -10.705) 11.054 12.404 ( 5.285 3.051 1.361) 6.252 12.752 ( -5.593 -3.229 -1.813) 6.708 12.769 ( 1.688 0.974 7.499) 7.748 12.936 ( 0.905 0.523 4.728) 4.842 13.401 ( -15.305 -8.836 2.100) 17.797 13.747 ( 0.983 0.567 5.622) 5.735 13.970 ( -4.717 -2.724 0.390) 5.461 14.210 ( 4.426 2.555 3.825) 6.383 14.223 ( -6.864 -3.963 0.250) 7.929 14.930 ( -0.277 -0.160 -5.187) 5.197 14.984 ( 6.472 3.737 4.514) 8.731 15.099 ( 1.370 0.791 -8.968) 9.106 15.109 ( 3.750 2.165 3.211) 5.390 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -15.035 -8.681 3.229) 17.659 1.267 ( -12.397 -7.158 6.683) 15.798 1.664 ( -3.730 -2.154 -2.840) 5.159 1.692 ( 1.187 0.686 7.298) 7.425 2.223 ( -1.054 -0.609 -1.004) 1.578 2.351 ( -0.046 -0.027 -2.651) 2.651 2.415 ( -8.214 -4.742 -5.659) 11.045 2.440 ( 2.034 1.174 -0.841) 2.495 2.539 ( 5.302 3.061 -2.667) 6.678 2.567 ( 0.854 0.493 -3.152) 3.303 2.685 ( -9.940 -5.739 -3.819) 12.096 2.747 ( 3.471 2.004 -6.855) 7.941 2.767 ( 1.503 0.868 -0.134) 1.741 2.856 ( -0.504 -0.291 2.604) 2.668 2.968 ( 4.769 2.753 0.505) 5.530 3.041 ( -4.796 -2.769 0.461) 5.557 3.148 ( 2.331 1.346 6.713) 7.232 3.345 ( 1.988 1.148 4.397) 4.960 3.450 ( -1.611 -0.930 6.262) 6.533 3.518 ( 4.787 2.764 2.812) 6.201 3.873 ( -1.416 -0.817 0.707) 1.781 3.914 ( -3.845 -2.220 -0.679) 4.492 3.963 ( 1.362 0.786 -6.596) 6.781 3.971 ( -6.491 -3.747 -6.290) 9.785 4.062 ( -0.318 -0.183 8.656) 8.664 4.073 ( 4.407 2.544 1.304) 5.253 4.231 ( 1.543 0.891 7.500) 7.709 4.748 ( 5.018 2.897 16.693) 17.670 5.151 ( -0.230 -0.133 -12.233) 12.236 5.161 ( 4.461 2.575 -12.371) 13.401 5.825 ( -3.701 -2.137 -4.297) 6.060 5.871 ( 7.763 4.482 0.453) 8.975 7.064 ( -0.568 -0.328 -7.652) 7.680 7.346 ( 4.470 2.581 1.881) 5.494 7.550 ( 5.332 3.078 -1.457) 6.327 7.926 ( -8.604 -4.968 7.434) 12.409 8.559 ( 2.810 1.622 1.908) 3.764 8.568 ( -7.143 -4.124 -0.874) 8.295 8.959 ( 6.730 3.886 -3.249) 8.423 9.077 ( -5.116 -2.954 -1.604) 6.121 9.132 ( 0.028 0.016 5.174) 5.174 9.503 ( -7.266 -4.195 2.840) 8.857 9.894 ( -6.471 -3.736 -0.451) 7.486 9.953 ( 5.861 3.384 7.039) 9.765 10.160 ( -3.443 -1.988 -11.993) 12.635 10.275 ( 5.152 2.974 -3.327) 6.816 10.472 ( -6.046 -3.490 -5.322) 8.778 10.754 ( 5.096 2.942 -2.235) 6.294 10.908 ( -1.136 -0.656 -1.693) 2.142 10.921 ( -0.644 -0.372 0.085) 0.749 11.219 ( -1.654 -0.955 5.630) 5.945 11.352 ( 2.173 1.255 4.348) 5.020 12.374 ( 1.242 0.717 -0.223) 1.451 12.556 ( -9.878 -5.703 -3.925) 12.063 12.562 ( 9.265 5.349 2.391) 10.962 12.870 ( 0.232 0.134 3.660) 3.670 13.064 ( 4.130 2.384 6.898) 8.386 13.158 ( -11.146 -6.435 1.820) 12.998 13.795 ( -11.126 -6.424 -1.489) 12.933 13.856 ( 3.883 2.242 4.634) 6.449 14.173 ( -0.221 -0.127 0.082) 0.268 14.316 ( 1.496 0.864 4.837) 5.136 14.870 ( -1.375 -0.794 -2.721) 3.150 14.970 ( -3.212 -1.854 -10.511) 11.146 15.116 ( 3.293 1.901 2.920) 4.794 15.219 ( 5.056 2.919 1.012) 5.925 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -17.218 -9.941 4.410) 20.365 1.035 ( -17.505 -10.106 5.252) 20.884 1.579 ( -2.930 -1.692 -4.145) 5.351 1.757 ( -1.909 -1.102 4.205) 4.748 1.953 ( -25.913 -14.961 -1.070) 29.941 2.252 ( 1.036 0.598 2.487) 2.760 2.340 ( 2.076 1.198 -0.525) 2.453 2.462 ( 0.985 0.568 -0.101) 1.141 2.472 ( -2.072 -1.196 -6.403) 6.836 2.583 ( -1.641 -0.948 -1.764) 2.589 2.595 ( 0.522 0.301 -0.578) 0.835 2.822 ( 5.617 3.243 -2.385) 6.910 2.836 ( 1.823 1.053 2.487) 3.258 2.846 ( 2.437 1.407 -1.902) 3.397 3.005 ( 0.655 0.378 1.664) 1.828 3.113 ( 5.974 3.449 1.410) 7.041 3.151 ( -0.796 -0.460 1.272) 1.570 3.492 ( 5.412 3.124 -2.510) 6.734 3.510 ( -0.992 -0.572 7.167) 7.258 3.606 ( 2.546 1.470 2.602) 3.926 3.745 ( -8.608 -4.970 -3.265) 10.463 3.832 ( 0.179 0.103 -4.574) 4.579 3.870 ( -1.054 -0.608 -0.682) 1.395 3.918 ( -2.708 -1.564 1.396) 3.425 4.127 ( -2.906 -1.678 5.772) 6.677 4.168 ( 4.484 2.589 0.338) 5.189 4.294 ( 0.934 0.539 0.577) 1.223 5.023 ( 7.157 4.132 -10.674) 13.499 5.069 ( 0.009 0.005 9.971) 9.971 5.087 ( 2.383 1.376 -2.599) 3.785 5.727 ( -2.823 -1.630 -1.973) 3.810 6.030 ( 8.991 5.191 -0.684) 10.405 6.984 ( -0.796 -0.460 -2.847) 2.992 7.382 ( -3.912 -2.259 1.972) 4.929 7.657 ( 9.548 5.513 -5.714) 12.418 7.901 ( -1.942 -1.121 7.665) 7.986 8.422 ( -7.531 -4.348 -0.320) 8.702 8.624 ( 3.437 1.984 -0.516) 4.002 8.952 ( -5.771 -3.332 -1.988) 6.954 9.054 ( 6.599 3.810 -2.507) 8.021 9.187 ( -0.321 -0.185 5.760) 5.772 9.378 ( -8.032 -4.637 0.497) 9.288 9.779 ( -6.369 -3.677 2.103) 7.649 9.908 ( -8.460 -4.885 -5.263) 11.097 10.203 ( 10.438 6.027 3.610) 12.582 10.307 ( -1.393 -0.804 -3.067) 3.463 10.372 ( 1.230 0.710 2.138) 2.567 10.726 ( 0.038 0.022 -6.341) 6.341 10.922 ( 0.055 0.032 0.528) 0.531 10.965 ( 2.948 1.702 1.986) 3.941 11.195 ( -1.750 -1.010 -1.559) 2.553 11.369 ( -3.016 -1.741 -0.763) 3.565 12.332 ( -10.079 -5.819 -1.213) 11.701 12.417 ( -0.782 -0.451 5.436) 5.510 12.784 ( -6.820 -3.937 -0.235) 7.878 12.789 ( 10.338 5.969 0.569) 11.951 13.089 ( -2.238 -1.292 2.982) 3.946 13.228 ( 5.619 3.244 5.907) 8.775 13.603 ( -4.151 -2.396 -4.235) 6.396 13.975 ( 3.839 2.217 2.974) 5.338 14.179 ( -0.493 -0.285 1.651) 1.746 14.373 ( -0.805 -0.465 4.427) 4.523 14.737 ( -7.249 -4.185 -10.261) 13.242 14.838 ( -1.782 -1.029 0.066) 2.059 15.176 ( 0.876 0.506 0.762) 1.266 15.310 ( 4.118 2.377 -0.237) 4.761 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -16.102 -9.296 10.715) 21.459 0.757 ( -18.402 -10.624 4.903) 21.807 1.345 ( -23.924 -13.812 14.438) 31.170 1.706 ( -4.335 -2.503 6.498) 8.203 1.741 ( -2.752 -1.589 2.681) 4.157 2.301 ( 2.462 1.421 -0.597) 2.905 2.406 ( 2.783 1.607 2.338) 3.974 2.408 ( 0.794 0.459 -2.715) 2.865 2.478 ( 0.398 0.230 -0.080) 0.467 2.518 ( -2.029 -1.172 -2.880) 3.713 2.538 ( -3.913 -2.259 -0.510) 4.547 2.869 ( -0.074 -0.043 1.248) 1.251 2.895 ( -0.039 -0.023 6.724) 6.724 2.907 ( 3.834 2.213 -1.754) 4.761 3.087 ( 5.477 3.162 0.875) 6.385 3.111 ( 0.987 0.570 -0.588) 1.282 3.294 ( 9.346 5.396 -1.603) 10.911 3.470 ( 0.792 0.457 -7.076) 7.135 3.502 ( -3.988 -2.302 -1.684) 4.903 3.618 ( -4.820 -2.783 3.976) 6.840 3.628 ( -1.215 -0.702 -2.499) 2.866 3.813 ( -0.290 -0.167 -4.070) 4.083 3.848 ( -1.582 -0.914 1.052) 2.108 3.902 ( -2.000 -1.155 4.902) 5.419 4.103 ( -1.657 -0.957 1.691) 2.554 4.235 ( 3.471 2.004 -2.695) 4.830 4.309 ( 0.967 0.559 -1.674) 2.012 4.709 ( -6.522 -3.765 -30.926) 31.830 5.151 ( 2.169 1.252 4.656) 5.287 5.423 ( 9.332 5.388 21.118) 23.709 5.673 ( -1.687 -0.974 -0.536) 2.021 6.171 ( 7.598 4.387 -2.697) 9.179 6.977 ( 1.027 0.593 0.730) 1.393 7.266 ( -9.969 -5.756 2.929) 11.878 7.762 ( 10.132 5.849 -8.526) 14.476 8.009 ( 3.938 2.274 5.126) 6.852 8.293 ( -6.525 -3.767 1.457) 7.674 8.672 ( 2.229 1.287 -1.543) 3.001 8.828 ( -3.447 -1.990 -2.303) 4.599 9.147 ( 5.070 2.927 -0.616) 5.887 9.168 ( -9.671 -5.584 -2.222) 11.387 9.303 ( 2.005 1.158 5.366) 5.844 9.689 ( -9.743 -5.625 -3.861) 11.895 9.716 ( -5.856 -3.381 7.028) 9.753 10.270 ( -3.241 -1.871 6.828) 7.786 10.452 ( 4.533 2.617 -0.340) 5.245 10.456 ( 10.638 6.142 3.266) 12.711 10.690 ( 1.587 0.916 -0.326) 1.862 10.925 ( -0.579 -0.334 0.195) 0.696 10.991 ( 0.554 0.320 1.430) 1.567 11.185 ( 1.335 0.771 0.506) 1.623 11.236 ( -5.985 -3.455 -5.499) 8.831 12.201 ( -4.981 -2.876 6.344) 8.563 12.447 ( -2.893 -1.670 5.715) 6.620 12.647 ( -5.508 -3.180 0.822) 6.413 12.920 ( -0.705 -0.407 -3.406) 3.502 13.113 ( 7.116 4.108 -1.348) 8.326 13.406 ( 6.879 3.972 5.203) 9.496 13.574 ( 5.735 3.311 -4.622) 8.076 14.051 ( 1.319 0.762 1.326) 2.020 14.183 ( -1.800 -1.039 1.801) 2.750 14.393 ( -2.079 -1.200 4.646) 5.229 14.478 ( -7.973 -4.603 -7.343) 11.776 14.831 ( -1.712 -0.989 4.321) 4.752 15.170 ( -0.599 -0.346 -1.966) 2.084 15.359 ( 1.765 1.019 -2.025) 2.873 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.000 -2.830 20.252) 20.449 1.319 ( -0.000 3.897 20.157) 20.531 1.917 ( 0.000 -3.523 3.859) 5.225 1.977 ( -0.000 -0.545 7.139) 7.160 2.201 ( -0.000 1.251 4.327) 4.505 2.235 ( 0.000 -5.827 -10.129) 11.686 2.327 ( -0.000 1.977 -1.671) 2.589 2.437 ( 0.000 -1.278 -2.888) 3.158 2.446 ( 0.000 -5.382 3.091) 6.206 2.504 ( -0.000 3.309 10.979) 11.467 2.505 ( -0.000 7.170 -4.403) 8.414 2.645 ( -0.000 9.166 -3.777) 9.914 2.732 ( 0.000 0.311 -4.713) 4.723 2.933 ( 0.000 5.916 -8.329) 10.216 3.164 ( -0.000 0.968 6.806) 6.874 3.178 ( 0.000 -9.973 -0.937) 10.017 3.302 ( 0.000 -2.105 2.040) 2.931 3.411 ( 0.000 -9.693 2.135) 9.925 3.491 ( 0.000 1.461 -7.145) 7.292 3.553 ( 0.000 -7.944 1.593) 8.102 3.792 ( -0.000 7.914 2.973) 8.454 3.822 ( -0.000 1.288 5.065) 5.226 3.864 ( -0.000 1.910 -1.973) 2.746 3.933 ( -0.000 4.208 17.662) 18.156 3.986 ( 0.000 4.185 -5.943) 7.269 4.166 ( 0.000 -2.969 -2.248) 3.724 4.228 ( 0.000 1.335 -2.393) 2.740 4.386 ( -0.000 1.507 12.143) 12.237 5.144 ( 0.000 0.951 -9.551) 9.598 5.391 ( 0.000 -2.843 -18.068) 18.291 5.672 ( -0.000 0.713 1.269) 1.455 6.000 ( 0.000 -2.253 -7.797) 8.116 6.993 ( 0.000 -3.633 -2.702) 4.528 7.187 ( -0.000 10.923 0.749) 10.948 7.660 ( 0.000 -11.503 -3.067) 11.905 8.036 ( -0.000 11.168 -1.469) 11.264 8.435 ( -0.000 0.461 6.667) 6.683 8.778 ( 0.000 -8.129 2.704) 8.566 8.806 ( 0.000 -5.071 1.829) 5.391 9.046 ( -0.000 8.982 6.248) 10.941 9.289 ( 0.000 -6.471 1.089) 6.562 9.520 ( -0.000 7.346 2.854) 7.881 9.795 ( 0.000 -5.959 4.499) 7.467 10.009 ( -0.000 6.604 4.880) 8.211 10.281 ( 0.000 -3.704 -13.670) 14.163 10.291 ( 0.000 2.139 -8.403) 8.671 10.601 ( -0.000 -1.100 2.781) 2.990 10.695 ( -0.000 3.852 -2.672) 4.688 11.048 ( 0.000 -6.211 2.427) 6.668 11.055 ( 0.000 -1.670 -6.068) 6.294 11.106 ( -0.000 0.199 16.783) 16.784 11.125 ( 0.000 -0.434 -3.611) 3.637 12.322 ( -0.000 2.487 -0.549) 2.547 12.359 ( 0.000 4.306 -11.493) 12.273 12.787 ( -0.000 -1.535 8.789) 8.922 12.787 ( -0.000 -0.396 6.551) 6.563 12.962 ( 0.000 -1.095 -2.345) 2.588 13.699 ( 0.000 -13.851 3.076) 14.189 13.743 ( 0.000 -7.220 4.562) 8.541 13.988 ( -0.000 6.866 -0.568) 6.890 14.086 ( -0.000 7.789 3.809) 8.670 14.561 ( 0.000 -6.680 3.339) 7.468 14.695 ( 0.000 -2.620 1.448) 2.993 14.926 ( 0.000 1.780 -5.221) 5.516 15.056 ( -0.000 1.211 3.013) 3.248 15.076 ( -0.000 8.418 -5.964) 10.316 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -0.666 -6.898 14.319) 15.908 1.561 ( -0.859 2.806 16.743) 16.998 1.795 ( -12.231 -3.006 1.764) 12.718 1.906 ( -11.301 -4.113 -2.640) 12.313 2.193 ( 6.218 -4.140 -1.524) 7.624 2.286 ( 7.338 -2.171 -0.363) 7.661 2.322 ( 4.346 -1.229 0.551) 4.550 2.355 ( -0.271 -4.206 -5.810) 7.178 2.416 ( 0.985 0.902 -0.790) 1.552 2.521 ( 1.388 5.660 -4.408) 7.307 2.655 ( 1.795 7.315 -1.640) 7.709 2.707 ( 2.930 -0.874 -2.792) 4.141 2.835 ( 5.980 9.543 11.058) 15.783 2.881 ( -2.411 6.417 -5.406) 8.730 3.064 ( -2.766 -5.298 -0.999) 6.060 3.188 ( -12.587 -6.584 2.470) 14.418 3.269 ( -6.545 -1.516 -2.280) 7.095 3.314 ( 2.370 -1.150 -1.200) 2.894 3.444 ( 0.762 -4.936 2.566) 5.615 3.498 ( -0.095 -3.410 3.983) 5.244 3.845 ( 0.013 2.265 -0.309) 2.286 3.872 ( 1.620 1.372 0.821) 2.276 3.930 ( 3.769 2.099 -2.437) 4.955 3.964 ( 1.659 0.313 -3.583) 3.961 4.117 ( -2.678 3.472 2.314) 4.958 4.153 ( -2.874 1.857 4.632) 5.759 4.232 ( -0.921 2.739 10.438) 10.830 4.556 ( 6.264 0.768 9.068) 11.048 5.069 ( 1.936 2.327 -8.184) 8.726 5.159 ( -0.249 -2.588 -17.260) 17.455 5.709 ( 3.129 1.055 0.423) 3.330 5.894 ( -1.072 -1.908 -6.276) 6.647 6.961 ( 4.306 -4.294 -3.383) 6.958 7.295 ( -0.021 11.924 1.457) 12.013 7.526 ( -1.911 -7.495 -2.585) 8.155 8.102 ( -2.093 9.234 -0.724) 9.496 8.511 ( 0.949 -0.179 5.019) 5.111 8.715 ( -2.214 -6.457 -0.446) 6.840 8.799 ( 1.870 -6.861 3.670) 8.002 9.176 ( -2.243 5.244 5.524) 7.940 9.205 ( -2.906 -4.536 0.208) 5.391 9.619 ( 0.618 4.561 1.351) 4.797 9.790 ( 2.667 -3.453 1.980) 4.791 10.030 ( -4.576 -3.089 -5.218) 7.596 10.158 ( 3.828 3.932 -4.321) 6.984 10.237 ( -0.614 5.593 -8.250) 9.987 10.636 ( -2.106 0.300 -0.041) 2.128 10.670 ( -1.841 0.878 2.646) 3.341 10.925 ( -2.896 -5.662 -3.541) 7.279 10.990 ( -1.568 -0.841 -4.071) 4.443 11.160 ( 7.742 -2.846 -0.164) 8.250 11.260 ( 0.448 1.167 7.267) 7.374 12.340 ( 0.822 4.569 0.334) 4.654 12.373 ( 3.863 2.551 1.222) 4.788 12.800 ( -4.944 -3.560 0.861) 6.153 12.858 ( -1.216 -0.207 7.596) 7.696 12.977 ( 2.020 -0.801 6.107) 6.482 13.518 ( -10.702 -12.562 0.305) 16.505 13.755 ( 3.159 -4.070 3.020) 5.972 14.036 ( -2.288 3.198 2.257) 4.534 14.241 ( 3.267 5.461 7.024) 9.478 14.352 ( -15.093 -3.915 -0.761) 15.611 14.810 ( 11.455 -1.777 -5.594) 12.871 14.907 ( 1.155 -0.587 0.013) 1.295 15.070 ( -0.166 7.058 -5.433) 8.908 15.108 ( 2.236 2.027 1.348) 3.305 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -9.915 -10.085 6.670) 15.637 1.541 ( -17.190 -4.119 5.022) 18.376 1.659 ( -5.025 -4.433 0.948) 6.768 1.840 ( -4.043 4.289 9.047) 10.798 2.184 ( 2.948 -6.385 2.190) 7.365 2.236 ( 3.520 -6.414 -7.833) 10.719 2.369 ( 6.608 -0.116 -5.005) 8.290 2.430 ( 2.014 1.899 2.234) 3.557 2.447 ( 1.987 0.588 -0.160) 2.078 2.569 ( 4.625 4.551 0.789) 6.536 2.663 ( -0.892 1.198 -4.475) 4.717 2.727 ( 1.396 6.271 -1.882) 6.694 2.836 ( -16.172 -7.192 -2.231) 17.839 2.881 ( -1.430 2.699 -1.570) 3.434 2.934 ( -0.952 -1.236 -1.202) 1.969 3.135 ( -7.879 -0.234 0.462) 7.896 3.180 ( 6.689 7.580 4.073) 10.899 3.369 ( 0.958 -3.646 2.611) 4.586 3.418 ( 3.486 -4.462 2.183) 6.068 3.594 ( 0.316 4.437 5.264) 6.891 3.832 ( 1.846 -2.654 -7.039) 7.746 3.859 ( 0.886 -0.969 -3.363) 3.610 3.949 ( 2.536 -2.286 2.455) 4.205 3.980 ( -0.062 -1.014 3.000) 3.168 4.004 ( -7.363 -1.836 -3.175) 8.226 4.232 ( -1.552 11.759 1.694) 11.981 4.354 ( -3.728 -0.335 7.091) 8.018 4.753 ( 11.114 1.445 -1.077) 11.259 5.010 ( 2.712 -0.307 -7.113) 7.619 5.054 ( 1.182 1.845 0.254) 2.206 5.792 ( 6.827 2.216 -0.476) 7.193 5.802 ( -1.950 -0.916 -3.993) 4.537 6.955 ( 3.715 -3.948 -1.944) 5.759 7.385 ( 0.293 3.482 1.691) 3.882 7.470 ( 2.003 2.408 -2.420) 3.958 8.093 ( -6.503 5.721 -0.633) 8.684 8.567 ( 1.027 0.123 2.578) 2.778 8.613 ( -4.962 -4.839 -0.416) 6.943 8.835 ( 5.673 -5.005 2.124) 7.858 9.071 ( -3.550 -8.252 -1.145) 9.056 9.280 ( -3.969 8.089 6.164) 10.917 9.606 ( -6.101 1.214 0.520) 6.242 9.843 ( 1.963 -8.405 -5.980) 10.500 9.904 ( 6.763 -1.446 0.399) 6.927 10.147 ( -5.635 6.080 -5.815) 10.126 10.241 ( 1.923 8.727 -2.073) 9.173 10.539 ( -7.960 -1.835 2.767) 8.625 10.695 ( -0.024 -2.895 -1.063) 3.084 10.877 ( 3.339 -0.586 1.823) 3.849 10.939 ( -1.030 2.375 -3.036) 3.989 11.192 ( 3.090 -4.081 -4.454) 6.785 11.339 ( 3.821 1.739 -0.227) 4.204 12.425 ( -0.202 1.454 6.847) 7.002 12.496 ( 7.891 2.750 1.885) 8.566 12.655 ( -11.049 -4.946 2.623) 12.386 12.926 ( -0.330 0.422 4.792) 4.822 13.091 ( 4.050 -2.575 7.382) 8.805 13.257 ( -11.431 -9.632 -0.813) 14.970 13.832 ( 6.308 -0.744 1.566) 6.542 13.923 ( -15.024 -3.165 -1.743) 15.452 14.202 ( -3.159 0.596 0.652) 3.281 14.386 ( 0.830 3.480 6.439) 7.366 14.818 ( 2.545 -1.138 -7.364) 7.874 14.888 ( -1.567 -0.979 -2.010) 2.730 15.108 ( 3.739 4.119 -1.032) 5.658 15.180 ( 4.010 2.125 0.347) 4.552 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -15.467 -8.945 7.226) 19.273 1.292 ( -18.992 -6.647 3.944) 20.504 1.608 ( -2.279 -1.726 3.534) 4.545 1.852 ( -6.653 -2.318 5.083) 8.687 2.165 ( -0.139 -3.036 -0.159) 3.043 2.257 ( -5.825 -2.739 -2.168) 6.792 2.299 ( 1.967 -1.426 3.954) 4.641 2.461 ( -0.603 0.587 0.319) 0.900 2.487 ( -8.940 -0.518 -0.531) 8.970 2.523 ( 3.808 0.278 -0.311) 3.831 2.597 ( -2.865 2.362 -3.477) 5.087 2.763 ( 5.152 4.693 1.994) 7.248 2.823 ( 1.782 1.654 -2.965) 3.835 2.830 ( 3.337 0.243 1.289) 3.586 3.006 ( 8.149 2.525 -1.494) 8.661 3.047 ( -4.873 -1.486 1.775) 5.395 3.223 ( -4.411 -0.227 0.488) 4.444 3.422 ( 2.210 1.407 -3.052) 4.022 3.494 ( 7.640 -3.969 1.914) 8.819 3.658 ( -1.410 1.183 1.569) 2.418 3.741 ( 1.223 2.176 -7.095) 7.521 3.804 ( -6.335 -0.133 -2.499) 6.811 3.862 ( -0.673 -2.805 -0.329) 2.904 4.008 ( -1.552 -1.720 5.165) 5.661 4.032 ( 3.073 -4.338 4.862) 7.205 4.274 ( -4.878 0.210 -3.079) 5.772 4.304 ( -0.580 6.437 -2.044) 6.778 4.746 ( 3.833 0.271 -19.785) 20.155 5.069 ( 3.459 2.155 5.211) 6.616 5.207 ( 6.103 1.813 13.152) 14.612 5.737 ( -2.487 0.369 -1.574) 2.967 5.918 ( 9.239 3.016 -1.609) 9.851 6.960 ( 0.922 -1.655 1.499) 2.416 7.434 ( 8.709 -0.369 -4.537) 9.827 7.507 ( -3.697 2.970 3.446) 5.862 8.023 ( -5.196 3.347 -1.819) 6.443 8.496 ( -6.821 -3.014 0.254) 7.462 8.607 ( 1.509 2.005 0.336) 2.532 8.907 ( 3.837 -6.353 0.152) 7.423 8.959 ( 1.021 -4.611 0.300) 4.732 9.348 ( -5.002 7.997 5.911) 11.132 9.484 ( -10.794 -0.104 -1.919) 10.963 9.733 ( 1.001 -10.620 -0.370) 10.673 9.991 ( -0.635 2.231 -5.342) 5.824 10.097 ( 4.514 1.667 2.705) 5.520 10.314 ( 1.472 7.890 -1.129) 8.106 10.496 ( -6.346 -1.012 9.467) 11.442 10.655 ( 1.052 -2.381 -0.709) 2.698 10.919 ( 0.336 1.661 -2.698) 3.186 10.974 ( 2.531 4.321 0.872) 5.084 11.121 ( 1.954 -2.739 -6.498) 7.318 11.346 ( 0.342 -1.319 -5.346) 5.517 12.414 ( -6.939 -2.139 -0.214) 7.265 12.571 ( -7.283 -4.070 13.276) 15.680 12.666 ( 11.056 2.798 -0.238) 11.407 12.890 ( -9.850 -1.514 0.732) 9.993 13.091 ( -0.506 -6.443 1.460) 6.626 13.225 ( 7.157 -2.538 3.871) 8.523 13.644 ( -13.825 -1.242 -3.895) 14.416 13.943 ( 6.899 0.282 0.777) 6.948 14.193 ( -1.020 -1.267 1.551) 2.248 14.455 ( -0.814 0.492 1.891) 2.116 14.695 ( -5.967 1.574 -6.218) 8.761 14.876 ( -0.907 -0.301 3.000) 3.149 15.163 ( 1.690 1.641 -1.455) 2.769 15.257 ( 4.873 1.594 -0.608) 5.163 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -17.281 -7.919 5.846) 19.888 1.033 ( -16.279 -5.464 10.096) 19.920 1.642 ( -1.120 -1.134 7.654) 7.818 1.803 ( -3.379 -2.611 3.774) 5.699 2.014 ( -22.726 -3.384 18.193) 29.307 2.238 ( 4.425 -1.162 -0.452) 4.597 2.351 ( 1.768 -1.968 -1.491) 3.036 2.442 ( 0.203 4.736 1.626) 5.011 2.483 ( -0.476 2.606 -1.041) 2.846 2.512 ( -2.302 2.526 -3.038) 4.573 2.566 ( -1.653 0.608 -1.543) 2.341 2.821 ( 5.400 3.279 -2.000) 6.626 2.860 ( 2.007 -0.586 0.238) 2.104 2.986 ( 4.904 1.802 8.699) 10.147 3.009 ( 0.691 -3.417 -0.471) 3.518 3.138 ( 10.565 -0.352 -1.490) 10.675 3.158 ( -3.399 1.413 -0.547) 3.721 3.389 ( 0.564 -0.020 -5.441) 5.470 3.492 ( 0.998 -3.549 -4.353) 5.704 3.555 ( -1.569 -1.619 -10.976) 11.205 3.719 ( -5.981 -1.715 2.256) 6.619 3.806 ( 1.271 5.021 2.384) 5.702 3.854 ( 1.053 -0.844 0.523) 1.448 4.019 ( -3.259 -1.677 5.795) 6.857 4.057 ( 0.057 -4.991 3.702) 6.214 4.203 ( -0.441 -0.271 -2.519) 2.571 4.311 ( -0.935 2.943 -2.729) 4.121 4.490 ( -4.298 -1.019 -20.697) 21.163 5.195 ( 1.857 2.356 5.837) 6.562 5.464 ( 9.832 1.827 7.306) 12.385 5.700 ( -2.755 1.302 -0.002) 3.047 6.043 ( 8.878 2.483 -3.501) 9.861 6.994 ( 0.074 1.716 3.117) 3.559 7.443 ( -12.745 -1.891 4.743) 13.729 7.520 ( 12.793 1.441 -8.087) 15.203 8.006 ( 3.177 -1.197 -0.054) 3.396 8.390 ( -7.059 -1.151 1.877) 7.394 8.659 ( 2.889 4.267 -0.895) 5.231 8.813 ( -3.355 -4.197 -1.354) 5.541 9.060 ( 8.003 -0.967 1.919) 8.287 9.275 ( -12.865 -2.235 -2.631) 13.320 9.418 ( -2.344 4.730 6.903) 8.690 9.658 ( -2.394 -8.765 0.876) 9.129 9.916 ( -6.924 2.612 2.586) 7.839 10.255 ( 10.401 -0.528 1.552) 10.529 10.404 ( 3.015 4.513 2.921) 6.164 10.525 ( -3.765 -1.332 8.895) 9.750 10.682 ( 0.272 3.018 0.538) 3.078 10.912 ( 1.059 1.033 -2.139) 2.601 11.007 ( 1.776 3.456 -0.571) 3.928 11.102 ( 2.978 -3.245 -3.270) 5.486 11.222 ( -2.635 -0.057 -8.745) 9.134 12.321 ( -5.514 -0.178 3.841) 6.722 12.582 ( -6.295 -4.398 10.319) 12.862 12.741 ( -6.722 0.044 0.084) 6.723 12.813 ( 6.612 0.418 -4.196) 7.842 13.039 ( -0.113 -5.638 -2.203) 6.054 13.347 ( 11.878 -4.398 -1.461) 12.750 13.509 ( -4.146 4.574 1.954) 6.476 14.033 ( 5.169 -1.435 0.375) 5.377 14.174 ( -1.324 -3.126 0.877) 3.506 14.378 ( -2.209 -6.074 -5.218) 8.307 14.638 ( -7.779 10.624 4.667) 13.970 14.911 ( -1.343 0.155 5.842) 5.997 15.144 ( -0.778 -0.186 -3.654) 3.741 15.313 ( 2.904 0.568 -2.055) 3.602 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.000 -8.889 9.517) 13.023 1.708 ( -0.000 -4.680 9.356) 10.461 1.933 ( -0.000 0.451 6.494) 6.509 1.997 ( 0.000 -3.858 -0.759) 3.932 2.083 ( 0.000 -3.504 3.372) 4.863 2.178 ( 0.000 -1.750 -2.218) 2.825 2.249 ( 0.000 -5.481 -7.700) 9.451 2.272 ( 0.000 -2.829 2.906) 4.055 2.408 ( -0.000 1.825 -1.040) 2.100 2.483 ( 0.000 1.089 -3.773) 3.927 2.675 ( -0.000 2.045 -0.736) 2.173 2.712 ( -0.000 10.642 -1.438) 10.739 2.889 ( -0.000 4.435 -3.824) 5.856 2.973 ( -0.000 9.301 6.255) 11.209 3.037 ( 0.000 -0.728 -3.910) 3.977 3.196 ( 0.000 -6.280 -7.732) 9.961 3.272 ( 0.000 -3.890 2.782) 4.783 3.365 ( 0.000 -2.331 1.373) 2.705 3.403 ( -0.000 -2.693 5.833) 6.424 3.488 ( -0.000 -2.373 3.312) 4.075 3.824 ( 0.000 -1.794 -7.665) 7.872 3.862 ( 0.000 -1.294 -1.782) 2.202 3.900 ( -0.000 2.787 1.749) 3.291 3.958 ( -0.000 1.651 1.484) 2.219 4.184 ( -0.000 7.286 0.835) 7.334 4.235 ( -0.000 6.293 -1.192) 6.405 4.412 ( -0.000 0.978 10.975) 11.019 4.533 ( 0.000 -2.912 -0.684) 2.991 4.966 ( 0.000 -1.930 -10.222) 10.402 5.030 ( -0.000 3.305 -0.573) 3.354 5.691 ( -0.000 0.271 -0.178) 0.324 5.827 ( 0.000 -0.646 -4.584) 4.629 6.876 ( 0.000 -4.091 -0.186) 4.096 7.423 ( -0.000 12.248 2.955) 12.600 7.442 ( 0.000 -6.030 -3.953) 7.210 8.165 ( -0.000 12.960 -7.269) 14.859 8.546 ( -0.000 -2.054 3.888) 4.397 8.672 ( 0.000 -6.922 0.486) 6.939 8.791 ( 0.000 -9.032 7.615) 11.814 9.139 ( 0.000 -9.114 -1.953) 9.320 9.344 ( -0.000 8.749 7.890) 11.781 9.671 ( -0.000 4.119 0.501) 4.149 9.716 ( 0.000 -3.440 -3.077) 4.615 9.907 ( 0.000 -6.001 -9.560) 11.287 10.181 ( -0.000 8.969 -2.581) 9.333 10.239 ( -0.000 11.237 -5.446) 12.487 10.701 ( -0.000 0.141 5.402) 5.404 10.712 ( -0.000 -1.483 4.275) 4.525 10.884 ( 0.000 -10.512 -2.809) 10.880 10.920 ( 0.000 1.618 -6.283) 6.488 11.049 ( 0.000 -1.626 -1.054) 1.937 11.290 ( -0.000 2.243 -2.811) 3.596 12.379 ( -0.000 1.051 2.359) 2.583 12.426 ( -0.000 2.623 8.066) 8.482 12.833 ( 0.000 -4.454 4.279) 6.176 12.949 ( -0.000 -3.460 8.032) 8.746 13.012 ( -0.000 -1.675 5.366) 5.621 13.493 ( 0.000 -11.691 -1.081) 11.741 13.693 ( 0.000 -4.179 -1.004) 4.298 14.113 ( -0.000 2.020 3.558) 4.091 14.346 ( -0.000 4.209 5.203) 6.692 14.500 ( 0.000 -4.260 -0.171) 4.264 14.577 ( 0.000 2.546 -6.437) 6.922 14.908 ( -0.000 -0.402 0.749) 0.850 15.067 ( -0.000 6.311 -4.295) 7.634 15.110 ( -0.000 1.985 -0.563) 2.064 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -3.398 -9.774 6.206) 12.066 1.690 ( -5.961 -6.813 4.565) 10.138 1.832 ( -14.941 -2.700 3.918) 15.680 2.011 ( 1.419 -2.001 2.318) 3.376 2.065 ( -3.262 -5.871 -2.080) 7.031 2.137 ( 0.455 -2.161 2.925) 3.665 2.221 ( 7.192 -0.533 -0.305) 7.218 2.403 ( 8.444 0.479 1.613) 8.610 2.437 ( 2.647 1.132 0.554) 2.931 2.477 ( 5.287 1.653 -0.945) 5.620 2.666 ( -1.076 2.237 -2.961) 3.864 2.769 ( -1.621 8.672 -1.997) 9.046 2.897 ( 0.046 5.984 -2.053) 6.327 2.948 ( -5.027 -0.459 -1.027) 5.152 2.994 ( -10.295 -3.450 -4.818) 11.879 3.129 ( 5.245 5.136 -0.711) 7.375 3.270 ( -2.947 -1.265 0.669) 3.276 3.311 ( -0.446 -2.841 1.920) 3.458 3.403 ( -0.782 -6.730 3.096) 7.449 3.601 ( 5.754 -0.787 1.954) 6.127 3.733 ( 1.192 0.137 -5.804) 5.927 3.809 ( -2.118 -0.084 -2.882) 3.577 3.952 ( 0.923 0.651 3.891) 4.052 4.010 ( 2.052 -0.442 4.229) 4.721 4.114 ( -10.540 2.439 -1.308) 10.898 4.322 ( 1.113 9.004 -2.621) 9.444 4.387 ( -2.388 -3.053 -7.734) 8.651 4.535 ( 8.570 -2.281 -8.198) 12.077 4.984 ( 1.984 2.785 8.362) 9.034 5.093 ( 2.009 2.152 5.329) 6.088 5.719 ( 4.051 0.748 -0.496) 4.149 5.785 ( -0.765 1.303 -2.276) 2.732 6.887 ( 2.804 -2.750 3.341) 5.156 7.345 ( -1.156 -2.040 -5.344) 5.836 7.553 ( -0.255 8.401 4.935) 9.746 8.141 ( -1.305 9.071 -11.159) 14.440 8.570 ( 1.461 -2.409 1.942) 3.422 8.619 ( -1.665 -4.567 0.459) 4.883 8.812 ( -0.677 -7.236 8.306) 11.037 9.031 ( -2.581 -7.345 -1.359) 7.903 9.482 ( -3.206 7.793 7.312) 11.157 9.643 ( 3.177 -4.752 -2.233) 6.137 9.727 ( -1.752 2.871 -1.156) 3.557 9.782 ( 1.814 -3.117 -5.464) 6.547 10.183 ( -0.517 7.063 -6.676) 9.732 10.289 ( -0.295 12.282 -3.553) 12.789 10.689 ( -4.058 -5.520 3.236) 7.577 10.707 ( -7.849 -1.412 4.983) 9.404 10.838 ( 5.650 -2.153 4.027) 7.264 10.904 ( 2.344 2.710 -5.519) 6.580 11.058 ( 3.067 -2.079 -2.678) 4.572 11.262 ( 2.770 1.465 -7.322) 7.965 12.441 ( 4.307 -0.286 2.386) 4.932 12.507 ( -0.998 -0.789 4.666) 4.836 12.828 ( -7.058 -5.034 11.042) 14.039 12.978 ( -0.827 -3.561 4.840) 6.066 13.069 ( 3.399 -6.062 4.598) 8.334 13.319 ( -9.832 -7.628 -1.648) 12.553 13.709 ( 8.069 -2.348 -2.171) 8.679 14.088 ( -11.084 -0.488 -0.895) 11.131 14.274 ( -6.146 1.178 -2.931) 6.910 14.434 ( 0.274 -1.566 0.737) 1.753 14.707 ( 7.773 3.102 0.819) 8.409 14.894 ( -1.532 0.212 -1.026) 1.856 15.089 ( 1.147 4.325 -0.344) 4.487 15.142 ( 3.290 2.281 -1.513) 4.280 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -8.490 -9.681 6.331) 14.349 1.529 ( -16.319 -6.093 0.680) 17.433 1.680 ( -5.769 -4.145 4.601) 8.464 1.889 ( -1.304 -7.313 -6.133) 9.633 2.096 ( 2.814 0.044 4.967) 5.709 2.233 ( 5.546 3.184 0.050) 6.395 2.309 ( 0.922 0.917 5.536) 5.687 2.449 ( 2.847 0.998 0.288) 3.030 2.509 ( 3.528 0.909 1.659) 4.003 2.618 ( -2.022 2.450 -3.062) 4.412 2.665 ( 9.675 -0.315 -0.437) 9.690 2.738 ( -7.087 2.466 0.424) 7.516 2.812 ( -7.804 6.074 -0.050) 9.889 2.853 ( -3.805 1.093 -0.581) 4.001 2.967 ( 0.892 2.601 2.539) 3.743 3.128 ( -4.543 -1.334 0.430) 4.754 3.245 ( -0.381 1.682 -3.933) 4.295 3.312 ( 6.989 -8.437 -3.592) 11.530 3.385 ( -0.013 -3.197 1.013) 3.354 3.566 ( 1.224 -5.082 -7.736) 9.337 3.770 ( -1.435 4.192 -0.259) 4.439 3.781 ( 3.559 3.171 -0.039) 4.767 3.959 ( -9.506 0.116 1.604) 9.641 4.021 ( 1.606 -0.752 4.172) 4.533 4.114 ( 0.002 -1.223 7.893) 7.988 4.209 ( -0.296 -4.425 -6.790) 8.110 4.348 ( -1.796 4.597 -4.315) 6.556 4.484 ( 4.360 -1.176 -15.468) 16.114 5.152 ( 1.059 4.733 9.627) 10.779 5.236 ( 6.162 1.442 5.997) 8.718 5.774 ( -1.961 3.346 0.014) 3.878 5.801 ( 7.303 1.238 -1.146) 7.496 6.978 ( 2.854 0.192 6.818) 7.393 7.268 ( 2.077 0.874 -7.789) 8.109 7.659 ( -1.649 2.660 8.094) 8.678 8.024 ( -3.383 1.971 -11.253) 11.915 8.562 ( -3.998 -1.583 0.945) 4.403 8.590 ( 2.207 -1.909 -0.248) 2.928 8.850 ( 2.242 -3.215 4.648) 6.080 8.932 ( -3.066 -3.351 -0.784) 4.609 9.518 ( -1.879 -3.078 3.504) 5.028 9.612 ( -9.102 -0.951 -1.668) 9.303 9.675 ( -2.541 4.362 2.763) 5.755 9.811 ( 10.270 -1.364 -5.412) 11.688 10.175 ( -0.941 5.362 0.392) 5.458 10.332 ( 1.206 7.496 -3.827) 8.502 10.632 ( -2.205 -1.412 4.670) 5.354 10.736 ( -4.755 0.322 10.418) 11.456 10.861 ( 2.503 -0.205 -4.623) 5.261 10.967 ( 3.447 3.361 0.119) 4.816 11.019 ( 0.262 -0.723 -3.871) 3.947 11.217 ( 3.457 -1.923 -9.637) 10.417 12.490 ( -4.152 -0.746 1.959) 4.651 12.537 ( 7.262 -1.097 -0.177) 7.346 12.806 ( -9.436 -5.920 13.140) 17.226 12.990 ( 0.129 -2.934 1.940) 3.520 13.086 ( -2.485 -8.511 0.318) 8.872 13.107 ( -3.073 -4.852 -2.039) 6.095 13.801 ( 8.931 -2.541 -1.362) 9.385 13.845 ( -15.145 2.387 -2.933) 15.610 14.235 ( -2.611 -0.622 2.085) 3.399 14.389 ( 1.211 -4.449 -5.713) 7.342 14.813 ( -3.125 6.901 3.802) 8.476 14.887 ( 3.004 0.099 0.348) 3.026 15.146 ( 1.125 3.107 0.085) 3.306 15.186 ( 4.299 0.493 -1.730) 4.660 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -15.242 -5.663 3.258) 16.583 1.277 ( -9.175 -8.404 6.747) 14.154 1.669 ( -0.544 -3.889 3.962) 5.579 1.765 ( 1.538 -6.824 -4.628) 8.387 2.207 ( 2.972 2.648 4.253) 5.825 2.270 ( 2.632 2.512 -4.578) 5.848 2.425 ( -1.340 4.022 7.694) 8.785 2.506 ( 1.077 4.442 -2.942) 5.436 2.550 ( -4.297 2.337 -2.336) 5.420 2.564 ( -0.282 2.226 1.328) 2.608 2.607 ( -10.895 1.746 11.071) 15.631 2.779 ( 0.917 4.352 -2.149) 4.940 2.836 ( 0.813 -1.168 -0.045) 1.423 2.879 ( 9.533 -0.532 -0.018) 9.548 3.005 ( -1.786 -1.949 0.928) 2.802 3.113 ( 0.591 0.574 6.681) 6.732 3.186 ( -1.414 0.508 -4.863) 5.090 3.251 ( 7.136 -11.722 -9.584) 16.738 3.360 ( -1.530 -1.712 1.082) 2.538 3.438 ( -0.227 -2.800 -8.241) 8.707 3.808 ( -2.600 1.563 -0.043) 3.034 3.830 ( 2.660 2.720 0.986) 3.930 3.913 ( -3.944 3.036 5.464) 7.391 4.046 ( 2.328 -2.510 -2.253) 4.098 4.125 ( -4.235 -3.008 7.710) 9.296 4.224 ( -1.317 -0.287 5.186) 5.359 4.273 ( 0.163 -4.639 -5.239) 6.999 4.328 ( -0.531 2.838 -13.535) 13.839 5.275 ( -0.895 4.637 4.378) 6.440 5.383 ( 7.707 0.646 -0.369) 7.743 5.776 ( -3.669 4.506 1.352) 5.966 5.899 ( 8.103 0.654 -2.718) 8.572 7.088 ( -2.360 5.979 5.414) 8.404 7.274 ( 10.918 0.947 -6.930) 12.966 7.677 ( -12.738 -0.278 5.287) 13.794 7.888 ( 4.838 -7.728 -4.001) 9.956 8.502 ( -5.928 0.823 1.838) 6.261 8.604 ( 3.942 -1.660 -1.686) 4.597 8.861 ( -4.055 3.990 -0.135) 5.690 8.960 ( 8.039 -0.610 1.317) 8.169 9.410 ( -12.833 -2.516 -2.800) 13.374 9.501 ( 0.541 -9.671 5.136) 10.963 9.699 ( -4.554 6.299 2.525) 8.173 9.881 ( 8.659 -1.876 -3.757) 9.623 10.263 ( -0.443 5.124 6.485) 8.277 10.372 ( 4.479 2.950 -3.469) 6.388 10.677 ( -2.422 0.799 7.592) 8.009 10.759 ( -1.874 0.126 1.344) 2.309 10.871 ( 0.173 1.604 1.389) 2.129 10.984 ( 2.830 1.776 -4.365) 5.497 11.029 ( 0.370 -1.713 1.838) 2.540 11.113 ( 1.717 0.494 -9.832) 9.993 12.447 ( -6.129 2.150 3.208) 7.244 12.608 ( 7.643 -2.246 -4.966) 9.387 12.766 ( -8.210 -5.090 9.954) 13.871 12.911 ( -8.948 -2.614 -0.851) 9.361 12.946 ( -1.361 -3.817 -3.756) 5.525 13.119 ( 10.000 -7.367 -1.481) 12.509 13.685 ( -9.824 5.311 2.406) 11.424 13.889 ( 8.893 -6.411 -1.056) 11.014 14.217 ( -2.946 -0.447 2.666) 3.998 14.295 ( -0.245 -4.190 -4.809) 6.383 14.854 ( -4.189 8.139 3.998) 9.989 14.959 ( 3.349 0.960 1.208) 3.688 15.141 ( -3.339 1.523 -0.365) 3.688 15.233 ( 4.548 -0.858 -2.531) 5.275 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -12.425 3.109) 12.808 1.677 ( 0.000 -10.558 -2.355) 10.818 1.923 ( 0.000 -4.923 -2.271) 5.422 2.025 ( 0.000 -2.753 -6.625) 7.175 2.074 ( -0.000 0.414 11.472) 11.480 2.095 ( -0.000 -1.479 2.499) 2.903 2.303 ( -0.000 -1.110 2.182) 2.448 2.303 ( -0.000 3.179 10.377) 10.853 2.439 ( -0.000 0.297 0.690) 0.751 2.461 ( -0.000 3.387 -1.012) 3.535 2.645 ( 0.000 1.765 -4.178) 4.536 2.820 ( -0.000 6.604 -3.385) 7.421 2.931 ( -0.000 6.495 -1.724) 6.720 2.931 ( 0.000 -3.117 -7.509) 8.130 3.000 ( -0.000 2.254 1.894) 2.944 3.117 ( -0.000 5.325 -6.487) 8.393 3.233 ( 0.000 -4.460 -0.509) 4.489 3.357 ( 0.000 -3.454 3.880) 5.194 3.395 ( 0.000 -6.494 3.889) 7.569 3.529 ( 0.000 -6.392 -3.082) 7.097 3.707 ( -0.000 8.381 -1.610) 8.534 3.823 ( -0.000 0.579 0.792) 0.981 3.992 ( -0.000 0.285 0.605) 0.669 4.020 ( -0.000 0.005 3.554) 3.554 4.232 ( 0.000 -4.727 -6.452) 7.998 4.250 ( 0.000 0.826 -4.261) 4.340 4.273 ( 0.000 1.886 -5.078) 5.417 4.391 ( 0.000 0.256 -5.247) 5.253 5.138 ( -0.000 5.750 12.114) 13.409 5.145 ( -0.000 1.760 4.043) 4.409 5.690 ( -0.000 0.286 -0.113) 0.308 5.798 ( -0.000 3.891 0.007) 3.891 6.909 ( -0.000 -1.219 6.618) 6.729 7.295 ( 0.000 1.888 -5.206) 5.538 7.660 ( -0.000 1.968 5.357) 5.707 8.064 ( 0.000 8.700 -14.708) 17.089 8.543 ( 0.000 -4.390 0.701) 4.446 8.604 ( 0.000 -3.030 0.748) 3.121 8.867 ( 0.000 -7.879 8.531) 11.613 9.006 ( 0.000 -1.425 -0.080) 1.427 9.484 ( 0.000 -7.262 -3.024) 7.867 9.636 ( 0.000 -0.428 -5.856) 5.872 9.719 ( -0.000 5.727 5.920) 8.237 9.823 ( -0.000 6.520 4.029) 7.664 10.131 ( 0.000 3.327 -8.597) 9.218 10.340 ( -0.000 12.309 -6.959) 14.140 10.699 ( 0.000 -4.366 2.037) 4.818 10.762 ( 0.000 -4.790 -0.440) 4.811 10.861 ( -0.000 6.012 -0.547) 6.037 10.891 ( -0.000 -1.683 11.458) 11.581 11.026 ( 0.000 0.116 -0.221) 0.250 11.132 ( 0.000 -0.235 -12.068) 12.070 12.426 ( 0.000 -2.507 2.102) 3.272 12.549 ( -0.000 -1.003 3.399) 3.544 12.954 ( 0.000 -7.092 8.126) 10.785 12.988 ( 0.000 -8.514 2.977) 9.019 13.034 ( 0.000 -6.072 4.876) 7.788 13.355 ( 0.000 -4.336 1.252) 4.513 13.570 ( 0.000 -0.666 -5.997) 6.034 14.183 ( -0.000 -2.278 3.287) 3.999 14.219 ( 0.000 1.855 -11.809) 11.954 14.448 ( 0.000 -0.805 -0.458) 0.926 14.653 ( -0.000 0.017 0.313) 0.314 14.936 ( -0.000 2.413 3.737) 4.449 15.088 ( 0.000 1.065 -3.727) 3.876 15.146 ( -0.000 5.159 2.045) 5.549 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 0.054 -15.558 -0.704) 15.574 1.514 ( -0.209 -12.743 -9.440) 15.860 1.811 ( -9.470 -3.689 0.667) 10.185 1.856 ( -6.763 -1.444 -3.037) 7.553 2.149 ( 1.007 2.050 4.666) 5.195 2.214 ( 0.251 3.367 4.906) 5.956 2.397 ( 4.941 -1.383 0.993) 5.226 2.418 ( 0.178 1.547 5.692) 5.901 2.454 ( 4.379 -0.174 1.953) 4.798 2.524 ( 5.891 2.744 -1.957) 6.787 2.632 ( -0.319 3.088 0.775) 3.200 2.785 ( 5.476 -5.324 -12.057) 14.272 2.847 ( -1.649 3.579 -3.127) 5.031 2.919 ( -5.104 5.839 -2.136) 8.044 3.038 ( -2.604 0.222 4.169) 4.920 3.092 ( 1.074 3.040 -2.263) 3.939 3.190 ( 1.502 -1.138 -4.945) 5.292 3.337 ( -8.708 -1.360 6.715) 11.080 3.402 ( -0.771 -3.928 5.934) 7.158 3.434 ( 0.426 -6.272 -4.360) 7.651 3.770 ( 1.828 5.988 -1.972) 6.564 3.824 ( -1.949 2.031 0.215) 2.823 3.953 ( 2.526 -2.703 -6.776) 7.720 4.081 ( -2.739 -1.420 2.110) 3.738 4.142 ( 2.376 -1.099 4.329) 5.059 4.199 ( -0.675 -3.652 5.400) 6.554 4.278 ( 1.136 -2.137 -6.437) 6.877 4.335 ( -0.403 2.415 -6.168) 6.636 5.217 ( 3.472 1.852 1.230) 4.123 5.304 ( -0.753 7.162 7.695) 10.539 5.718 ( 3.816 -0.054 -0.244) 3.825 5.845 ( -1.070 6.230 1.991) 6.628 7.003 ( 3.860 -0.615 5.553) 6.791 7.254 ( -4.086 6.644 -2.527) 8.199 7.700 ( 3.232 -7.253 1.870) 8.158 7.975 ( -3.229 7.405 -8.798) 11.944 8.520 ( 2.044 -4.968 -0.852) 5.439 8.597 ( -0.394 0.090 0.967) 1.048 8.856 ( -1.547 -6.940 3.899) 8.110 8.992 ( -4.281 4.037 0.123) 5.885 9.426 ( 3.731 -9.974 0.005) 10.649 9.596 ( 6.460 -0.475 -7.964) 10.265 9.731 ( -6.432 -1.490 1.059) 6.687 9.888 ( -8.809 9.525 3.523) 13.444 10.157 ( 8.388 4.507 -0.184) 9.524 10.328 ( -0.401 6.734 -6.048) 9.060 10.719 ( 0.827 -0.666 0.424) 1.143 10.735 ( -0.372 -0.224 2.359) 2.398 10.916 ( 0.173 4.824 1.399) 5.026 10.934 ( 0.247 -2.649 -6.458) 6.985 11.022 ( -0.875 -0.117 6.367) 6.428 11.058 ( 1.939 -0.849 -2.899) 3.590 12.438 ( 3.343 -3.687 -0.164) 4.980 12.579 ( -2.378 1.798 4.486) 5.387 12.919 ( 0.602 -9.307 -2.407) 9.632 12.936 ( 2.602 -9.411 -0.627) 9.784 13.015 ( -6.957 -5.905 7.017) 11.511 13.248 ( -11.157 0.869 0.308) 11.195 13.604 ( 10.561 -2.430 -3.201) 11.300 14.028 ( -10.787 3.413 -4.610) 12.217 14.234 ( 3.076 -2.904 -0.329) 4.243 14.355 ( -7.143 -2.087 0.290) 7.447 14.741 ( 11.441 0.167 -3.125) 11.861 14.967 ( -4.081 3.192 2.405) 5.712 15.095 ( 4.586 -0.383 -1.224) 4.762 15.205 ( -1.016 4.097 2.256) 4.786 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 -18.555 -3.991) 18.980 1.269 ( 0.000 -15.105 -11.614) 19.054 1.785 ( 0.000 -1.491 -10.469) 10.575 1.869 ( 0.000 -4.322 -0.935) 4.422 2.207 ( -0.000 2.876 1.475) 3.232 2.338 ( 0.000 -9.604 -5.259) 10.950 2.346 ( -0.000 3.431 5.087) 6.136 2.402 ( 0.000 -5.646 -6.391) 8.528 2.435 ( -0.000 3.476 0.276) 3.487 2.451 ( 0.000 -5.661 -2.389) 6.145 2.540 ( -0.000 1.421 1.196) 1.857 2.714 ( -0.000 5.265 5.266) 7.447 2.864 ( -0.000 4.498 -1.912) 4.887 3.044 ( -0.000 8.307 2.546) 8.688 3.045 ( -0.000 6.183 -6.069) 8.664 3.090 ( 0.000 -2.244 -6.454) 6.833 3.148 ( -0.000 0.837 3.808) 3.899 3.362 ( 0.000 -4.010 0.760) 4.082 3.449 ( -0.000 -4.094 10.295) 11.079 3.483 ( -0.000 -1.854 5.850) 6.137 3.772 ( -0.000 7.257 -5.436) 9.067 3.818 ( 0.000 -5.299 -3.726) 6.478 3.874 ( -0.000 1.193 -0.990) 1.550 4.083 ( 0.000 -2.365 0.045) 2.365 4.145 ( 0.000 -2.832 -0.323) 2.851 4.147 ( 0.000 -2.786 0.999) 2.960 4.285 ( 0.000 0.379 -3.688) 3.708 4.341 ( -0.000 -2.056 11.576) 11.757 5.207 ( -0.000 2.818 -2.272) 3.620 5.435 ( -0.000 9.038 1.910) 9.237 5.689 ( 0.000 -0.993 0.280) 1.032 5.945 ( -0.000 8.313 3.508) 9.023 7.000 ( 0.000 -0.657 0.116) 0.667 7.385 ( -0.000 10.374 5.970) 11.969 7.561 ( 0.000 -11.129 -5.248) 12.304 8.003 ( -0.000 6.846 -2.910) 7.439 8.445 ( 0.000 -6.314 -1.461) 6.481 8.610 ( -0.000 1.895 0.417) 1.941 8.856 ( 0.000 -7.673 3.755) 8.543 9.069 ( -0.000 6.039 -0.811) 6.093 9.314 ( 0.000 -10.474 0.610) 10.492 9.448 ( 0.000 0.807 -8.882) 8.919 9.779 ( 0.000 -5.497 2.001) 5.850 9.955 ( 0.000 -1.558 -7.989) 8.140 10.209 ( -0.000 13.800 7.207) 15.569 10.311 ( -0.000 5.431 -4.235) 6.887 10.671 ( 0.000 -1.907 -0.564) 1.989 10.718 ( 0.000 -6.185 -14.287) 15.568 10.844 ( -0.000 4.816 3.294) 5.835 10.962 ( -0.000 3.981 0.521) 4.015 11.071 ( -0.000 4.016 2.278) 4.617 11.135 ( -0.000 -4.653 11.398) 12.311 12.373 ( 0.000 -4.564 -1.730) 4.881 12.685 ( -0.000 4.027 6.385) 7.549 12.770 ( 0.000 -10.233 -8.192) 13.108 12.828 ( 0.000 -7.024 -2.341) 7.403 13.088 ( 0.000 -5.595 3.965) 6.858 13.397 ( -0.000 0.252 4.983) 4.989 13.442 ( 0.000 3.189 -6.145) 6.924 14.062 ( 0.000 2.877 -4.810) 5.604 14.212 ( 0.000 -2.409 2.393) 3.396 14.450 ( 0.000 -2.586 2.864) 3.859 14.554 ( 0.000 -1.181 -5.892) 6.010 14.981 ( 0.000 -0.588 -5.815) 5.844 15.090 ( -0.000 0.412 5.410) 5.426 15.271 ( -0.000 3.435 2.279) 4.122 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -0.000 -0.000 20.688) 20.688 1.518 ( -0.000 -0.000 20.688) 20.688 2.038 ( -0.000 -0.000 4.146) 4.146 2.038 ( -0.000 -0.000 4.146) 4.146 2.201 ( 0.000 0.000 -10.722) 10.722 2.206 ( -0.000 -0.000 2.552) 2.552 2.319 ( 0.000 0.000 -1.419) 1.419 2.319 ( 0.000 0.000 -1.419) 1.419 2.469 ( 0.000 0.000 -3.529) 3.529 2.469 ( 0.000 0.000 -3.529) 3.529 2.600 ( 0.000 0.000 -2.571) 2.571 2.600 ( 0.000 0.000 -2.571) 2.571 2.606 ( -0.000 -0.000 12.881) 12.881 2.795 ( 0.000 0.000 -8.103) 8.103 3.236 ( -0.000 -0.000 7.170) 7.170 3.318 ( 0.000 0.000 -7.465) 7.465 3.318 ( 0.000 0.000 -7.465) 7.465 3.337 ( -0.000 -0.000 5.587) 5.587 3.603 ( 0.000 -0.000 3.026) 3.026 3.603 ( -0.000 -0.000 3.026) 3.026 3.775 ( 0.000 -0.000 1.137) 1.137 3.775 ( 0.000 -0.000 1.137) 1.137 3.848 ( 0.000 0.000 -3.573) 3.573 3.848 ( 0.000 0.000 -3.573) 3.573 4.167 ( -0.000 -0.000 22.710) 22.710 4.170 ( 0.000 0.000 -3.449) 3.449 4.170 ( 0.000 0.000 -3.449) 3.449 4.503 ( -0.000 -0.000 9.500) 9.500 5.019 ( 0.000 0.000 -9.353) 9.353 5.197 ( 0.000 0.000 -19.168) 19.168 5.677 ( -0.000 -0.000 0.658) 0.658 5.923 ( 0.000 0.000 -8.069) 8.069 7.055 ( 0.000 0.000 0.122) 0.122 7.055 ( -0.000 -0.000 0.122) 0.122 7.808 ( 0.000 0.000 -4.420) 4.420 7.808 ( 0.000 0.000 -4.420) 4.420 8.514 ( -0.000 -0.000 7.065) 7.065 8.835 ( 0.000 0.000 -0.475) 0.475 8.993 ( -0.000 -0.000 7.360) 7.360 8.993 ( -0.000 -0.000 7.360) 7.360 9.422 ( -0.000 -0.000 1.521) 1.521 9.422 ( 0.000 -0.000 1.521) 1.521 9.919 ( 0.000 0.000 -0.583) 0.583 9.919 ( -0.000 -0.000 -0.583) 0.583 10.157 ( 0.000 0.000 -11.588) 11.588 10.157 ( 0.000 0.000 -11.588) 11.588 10.675 ( -0.000 -0.000 4.730) 4.730 10.675 ( -0.000 -0.000 4.730) 4.730 10.984 ( 0.000 0.000 -9.840) 9.840 11.088 ( 0.000 0.000 -0.860) 0.860 11.088 ( 0.000 0.000 -0.860) 0.860 11.243 ( -0.000 -0.000 3.616) 3.616 12.265 ( -0.000 -0.000 2.825) 2.825 12.305 ( -0.000 -0.000 1.869) 1.869 12.899 ( -0.000 -0.000 9.464) 9.464 12.899 ( -0.000 -0.000 9.464) 9.464 12.958 ( -0.000 -0.000 0.575) 0.575 13.864 ( 0.000 0.000 -4.053) 4.053 13.864 ( 0.000 0.000 -4.053) 4.053 13.992 ( -0.000 -0.000 10.813) 10.813 13.992 ( -0.000 -0.000 10.813) 10.813 14.724 ( 0.000 -0.000 1.956) 1.956 14.724 ( 0.000 -0.000 1.956) 1.956 14.740 ( 0.000 0.000 -13.084) 13.084 14.957 ( 0.000 0.000 -3.242) 3.242 15.065 ( -0.000 -0.000 0.601) 0.601 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -3.590 -2.073 15.645) 16.185 1.728 ( -2.720 -1.570 17.359) 17.640 1.899 ( -10.676 -6.164 3.125) 12.718 1.966 ( -11.310 -6.530 -1.300) 13.124 2.207 ( 6.213 3.587 1.232) 7.279 2.299 ( 4.831 2.789 2.158) 5.982 2.314 ( 2.178 1.257 -3.355) 4.193 2.346 ( -2.070 -1.195 -6.111) 6.562 2.375 ( 2.151 1.242 -0.420) 2.519 2.464 ( -3.060 -1.767 0.657) 3.594 2.528 ( 5.652 3.263 -1.679) 6.738 2.700 ( -1.074 -0.620 -7.669) 7.769 2.703 ( 5.857 3.381 -2.895) 7.356 2.816 ( 8.842 5.105 7.542) 12.693 3.124 ( -5.625 -3.248 -6.020) 8.856 3.210 ( -4.813 -2.779 -10.117) 11.543 3.330 ( -10.302 -5.948 3.987) 12.546 3.337 ( 2.811 1.623 4.462) 5.517 3.531 ( -0.890 -0.514 4.701) 4.812 3.610 ( -6.243 -3.605 2.474) 7.622 3.825 ( 1.640 0.947 -1.136) 2.208 3.836 ( 2.102 1.214 -0.791) 2.553 3.860 ( 6.624 3.824 -1.647) 7.824 3.886 ( 5.068 2.926 0.932) 5.926 4.107 ( -1.448 -0.836 -1.638) 2.341 4.126 ( -1.700 -0.982 -4.181) 4.619 4.393 ( -0.487 -0.281 14.841) 14.851 4.587 ( 3.745 2.162 -0.604) 4.366 4.978 ( 2.163 1.249 -0.443) 2.536 4.998 ( -0.015 -0.009 -13.330) 13.330 5.692 ( 1.685 0.973 -0.354) 1.978 5.834 ( -0.445 -0.257 -6.626) 6.646 6.997 ( -1.491 -0.861 0.217) 1.735 7.183 ( 6.128 3.538 3.792) 8.027 7.580 ( -7.324 -4.228 -6.310) 10.552 7.927 ( 8.666 5.003 -6.233) 11.789 8.580 ( -0.744 -0.429 5.613) 5.679 8.786 ( -4.183 -2.415 -0.642) 4.872 8.961 ( -5.828 -3.365 7.023) 9.727 9.175 ( 3.228 1.864 8.186) 8.995 9.296 ( -6.996 -4.039 -0.225) 8.081 9.560 ( 5.503 3.177 0.587) 6.382 9.829 ( -0.927 -0.535 -2.665) 2.872 9.981 ( 2.180 1.259 -4.232) 4.924 10.044 ( 1.801 1.040 -11.650) 11.834 10.049 ( 2.422 1.398 -7.211) 7.734 10.691 ( -4.717 -2.724 4.327) 6.956 10.735 ( -0.890 -0.514 7.277) 7.349 10.886 ( 0.774 0.447 -6.531) 6.592 10.994 ( -5.315 -3.069 -3.255) 6.947 11.160 ( 6.275 3.623 -0.228) 7.250 11.215 ( 1.449 0.837 -8.497) 8.661 12.364 ( 2.734 1.578 3.722) 4.880 12.384 ( 1.105 0.638 12.473) 12.538 12.909 ( -6.920 -3.995 6.237) 10.136 12.968 ( -2.680 -1.547 9.201) 9.707 13.068 ( 2.605 1.504 9.691) 10.147 13.670 ( -12.009 -6.933 -4.618) 14.615 13.806 ( 0.180 0.104 -2.270) 2.279 14.066 ( -1.315 -0.759 8.192) 8.331 14.254 ( 6.178 3.567 10.442) 12.646 14.413 ( -13.273 -7.663 -6.378) 16.601 14.744 ( 4.880 2.817 -7.969) 9.760 14.889 ( 8.256 4.767 -0.236) 9.537 14.924 ( -0.513 -0.296 -2.630) 2.695 15.082 ( 2.388 1.379 -0.846) 2.884 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -14.986 -8.652 5.523) 18.165 1.715 ( -11.667 -6.736 10.753) 17.238 1.746 ( -9.095 -5.251 1.171) 10.567 1.937 ( -1.513 -0.873 13.114) 13.230 2.224 ( -0.998 -0.576 -6.971) 7.066 2.275 ( 0.527 0.304 -4.061) 4.106 2.328 ( -0.052 -0.030 3.468) 3.468 2.404 ( 3.167 1.829 1.423) 3.924 2.426 ( 3.464 2.000 0.049) 4.000 2.496 ( 5.739 3.313 -1.783) 6.862 2.590 ( -0.133 -0.077 -2.081) 2.087 2.671 ( 6.336 3.658 2.211) 7.643 2.763 ( 6.298 3.636 -6.003) 9.430 2.927 ( -13.825 -7.982 -5.644) 16.932 2.944 ( -3.175 -1.833 -3.931) 5.376 3.084 ( 9.474 5.470 -0.139) 10.941 3.190 ( -7.965 -4.599 3.161) 9.725 3.428 ( 2.405 1.388 3.058) 4.130 3.525 ( -5.093 -2.941 2.337) 6.329 3.598 ( 0.262 0.151 5.257) 5.266 3.775 ( -1.150 -0.664 -7.498) 7.614 3.826 ( 1.098 0.634 -3.915) 4.115 3.992 ( 3.974 2.294 2.191) 5.085 4.014 ( -4.254 -2.456 -3.218) 5.873 4.016 ( 5.017 2.897 5.469) 7.967 4.099 ( 1.220 0.704 0.157) 1.417 4.410 ( -4.462 -2.576 -3.049) 5.987 4.620 ( 6.139 3.544 -11.320) 13.356 4.971 ( 2.980 1.721 3.367) 4.815 5.080 ( 3.984 2.300 7.385) 8.700 5.742 ( 4.604 2.658 -1.035) 5.417 5.762 ( -0.610 -0.352 -4.382) 4.438 6.994 ( -0.402 -0.232 1.673) 1.736 7.361 ( 5.745 3.317 7.554) 10.054 7.407 ( -1.911 -1.103 -8.433) 8.717 7.978 ( 4.542 2.623 -7.028) 8.770 8.609 ( -1.401 -0.809 3.155) 3.546 8.679 ( -6.140 -3.545 -0.655) 7.120 8.941 ( -3.320 -1.917 5.289) 6.532 9.165 ( -6.392 -3.690 -0.937) 7.440 9.291 ( -0.433 -0.250 7.986) 8.002 9.595 ( -1.909 -1.102 -1.024) 2.430 9.850 ( 6.073 3.506 -4.083) 8.115 9.920 ( -1.313 -0.758 -2.701) 3.097 9.974 ( 3.235 1.868 -7.577) 8.448 10.093 ( 6.073 3.506 -3.573) 7.870 10.645 ( -5.589 -3.227 6.943) 9.479 10.747 ( -4.352 -2.513 1.533) 5.254 10.857 ( 1.188 0.686 -3.339) 3.609 10.914 ( 0.321 0.186 0.983) 1.051 11.129 ( 0.801 0.463 -9.969) 10.012 11.268 ( 6.162 3.558 -3.348) 7.864 12.478 ( 4.908 2.833 3.356) 6.586 12.504 ( -1.194 -0.689 5.878) 6.037 12.842 ( -10.810 -6.241 13.262) 18.212 13.009 ( -3.062 -1.768 7.102) 7.933 13.216 ( 1.094 0.631 9.813) 9.893 13.376 ( -13.022 -7.518 -3.952) 15.548 13.833 ( 4.430 2.558 -0.685) 5.161 13.959 ( -13.096 -7.561 -6.265) 16.369 14.230 ( -2.383 -1.376 3.000) 4.071 14.433 ( 1.396 0.806 8.626) 8.776 14.708 ( 1.939 1.119 -11.020) 11.245 14.897 ( -0.811 -0.468 1.339) 1.635 15.020 ( 7.195 4.154 -2.176) 8.588 15.138 ( 4.423 2.553 -1.016) 5.207 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -15.083 -8.708 8.173) 19.238 1.473 ( -17.367 -10.027 2.721) 20.237 1.723 ( -4.125 -2.382 8.991) 10.175 1.952 ( -6.157 -3.555 2.950) 7.697 2.204 ( -1.167 -0.674 -2.484) 2.826 2.243 ( 5.934 3.426 1.487) 7.012 2.360 ( -0.892 -0.515 3.100) 3.267 2.427 ( 1.160 0.670 -2.398) 2.746 2.494 ( 0.181 0.105 -5.922) 5.926 2.511 ( 3.932 2.270 0.003) 4.541 2.596 ( -15.173 -8.760 4.686) 18.136 2.714 ( 5.743 3.316 3.841) 7.664 2.754 ( 0.561 0.324 -8.363) 8.388 2.856 ( 6.286 3.629 5.856) 9.326 2.914 ( 6.537 3.774 -2.583) 7.978 3.107 ( -4.685 -2.705 3.182) 6.276 3.187 ( 2.966 1.712 -4.104) 5.346 3.431 ( -4.674 -2.699 1.712) 5.662 3.578 ( 7.132 4.117 3.425) 8.919 3.603 ( -2.415 -1.394 -3.571) 4.531 3.638 ( -3.040 -1.755 -9.471) 10.101 3.801 ( -0.310 -0.179 1.542) 1.583 3.909 ( -3.382 -1.953 -0.662) 3.961 4.104 ( -1.674 -0.967 3.392) 3.904 4.105 ( 3.439 1.986 3.010) 4.983 4.170 ( 2.838 1.639 3.160) 4.553 4.265 ( -2.833 -1.635 -4.970) 5.950 4.533 ( 1.282 0.740 -16.486) 16.553 5.101 ( 3.261 1.883 6.451) 7.469 5.266 ( 6.856 3.958 6.041) 9.958 5.714 ( -0.676 -0.390 -1.934) 2.085 5.838 ( 7.031 4.059 -1.830) 8.323 7.005 ( -1.409 -0.813 2.789) 3.229 7.334 ( 5.110 2.950 -9.307) 11.020 7.543 ( 1.606 0.927 10.201) 10.368 7.951 ( 1.525 0.880 -5.410) 5.689 8.554 ( -6.535 -3.773 -0.142) 7.547 8.605 ( -1.081 -0.624 0.907) 1.543 8.968 ( 1.173 0.677 1.996) 2.412 9.031 ( -5.917 -3.416 -1.646) 7.028 9.359 ( -1.189 -0.687 8.028) 8.145 9.486 ( -7.004 -4.044 -2.178) 8.375 9.863 ( 0.415 0.240 -4.962) 4.985 9.905 ( -0.918 -0.530 3.675) 3.825 10.049 ( 10.357 5.979 -3.406) 12.434 10.181 ( 5.951 3.436 -0.182) 6.874 10.658 ( -4.870 -2.812 12.337) 13.558 10.684 ( -2.141 -1.236 0.587) 2.541 10.840 ( 1.706 0.985 -4.326) 4.753 10.959 ( 0.766 0.442 0.485) 1.009 11.046 ( 2.090 1.207 -6.632) 7.057 11.279 ( 1.333 0.769 -8.149) 8.293 12.460 ( -5.408 -3.122 0.140) 6.246 12.609 ( 6.558 3.786 0.109) 7.574 12.817 ( -9.791 -5.653 14.501) 18.388 12.964 ( -8.824 -5.095 2.225) 10.429 13.173 ( -4.343 -2.507 -0.555) 5.045 13.331 ( 1.117 0.645 7.574) 7.683 13.612 ( -11.853 -6.843 -9.636) 16.738 13.941 ( 5.248 3.030 2.678) 6.625 14.239 ( -1.175 -0.678 2.139) 2.533 14.512 ( -1.244 -0.718 6.297) 6.459 14.577 ( -2.149 -1.241 -10.101) 10.401 14.926 ( -0.121 -0.070 4.577) 4.579 15.099 ( 4.254 2.456 -3.510) 6.037 15.212 ( 4.689 2.707 -1.245) 5.556 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 0.000 -12.295 10.036) 15.871 1.935 ( -0.000 -6.606 13.000) 14.582 2.009 ( -0.000 -0.731 5.428) 5.477 2.088 ( -0.000 -3.229 5.987) 6.802 2.152 ( -0.000 0.749 3.891) 3.962 2.205 ( 0.000 -3.640 -0.026) 3.640 2.256 ( 0.000 -5.811 -7.278) 9.314 2.332 ( -0.000 5.205 1.925) 5.549 2.404 ( -0.000 4.414 -1.212) 4.577 2.417 ( 0.000 -10.333 -0.497) 10.345 2.529 ( -0.000 9.605 -1.208) 9.681 2.616 ( 0.000 1.223 -4.728) 4.883 2.727 ( -0.000 8.600 -2.746) 9.028 2.851 ( -0.000 9.440 0.604) 9.460 3.031 ( 0.000 -3.763 -7.653) 8.529 3.118 ( 0.000 0.201 -12.915) 12.916 3.369 ( -0.000 -2.627 5.313) 5.927 3.466 ( -0.000 0.373 4.858) 4.872 3.515 ( 0.000 -9.475 4.337) 10.421 3.619 ( 0.000 -7.627 1.997) 7.884 3.779 ( 0.000 -1.386 -4.440) 4.651 3.815 ( -0.000 2.617 -2.513) 3.628 3.887 ( -0.000 3.249 2.506) 4.103 3.901 ( -0.000 7.925 3.075) 8.501 4.092 ( -0.000 2.762 -2.640) 3.821 4.113 ( -0.000 4.372 -3.939) 5.884 4.479 ( 0.000 -1.932 -1.781) 2.628 4.506 ( 0.000 -0.161 -7.604) 7.606 4.925 ( -0.000 0.948 2.659) 2.823 5.017 ( -0.000 2.098 5.850) 6.214 5.677 ( 0.000 0.645 -0.940) 1.140 5.768 ( 0.000 0.493 -5.303) 5.325 6.987 ( 0.000 -6.825 4.068) 7.945 7.274 ( -0.000 11.861 5.943) 13.267 7.491 ( 0.000 -8.565 -8.198) 11.856 7.850 ( -0.000 12.751 -10.260) 16.366 8.635 ( -0.000 -2.355 4.744) 5.297 8.774 ( 0.000 -5.223 -0.713) 5.271 9.034 ( 0.000 -8.922 8.454) 12.291 9.277 ( 0.000 -9.947 -1.291) 10.031 9.301 ( -0.000 8.067 8.380) 11.632 9.575 ( -0.000 8.206 0.189) 8.208 9.747 ( 0.000 -5.617 -4.449) 7.166 9.875 ( 0.000 -3.841 -9.304) 10.065 9.975 ( -0.000 8.879 -5.576) 10.485 10.012 ( -0.000 8.456 -6.062) 10.405 10.763 ( 0.000 -0.530 -0.623) 0.818 10.809 ( -0.000 -1.070 7.805) 7.878 10.839 ( -0.000 0.753 0.753) 1.065 10.960 ( 0.000 -6.355 -8.838) 10.886 11.049 ( 0.000 -0.789 -1.243) 1.473 11.161 ( -0.000 5.029 -6.157) 7.950 12.407 ( -0.000 0.753 5.233) 5.287 12.515 ( -0.000 0.196 8.708) 8.711 13.027 ( -0.000 -6.601 13.099) 14.668 13.121 ( -0.000 -3.121 10.751) 11.195 13.131 ( -0.000 -1.797 10.785) 10.934 13.635 ( 0.000 -8.330 -6.004) 10.269 13.716 ( 0.000 -2.677 -6.218) 6.770 14.185 ( -0.000 -3.021 9.645) 10.107 14.306 ( 0.000 -0.184 -7.056) 7.059 14.459 ( -0.000 8.043 2.030) 8.295 14.583 ( 0.000 -7.272 -1.954) 7.530 14.878 ( -0.000 7.159 -5.684) 9.141 14.921 ( -0.000 2.703 1.883) 3.294 15.057 ( -0.000 2.071 -2.427) 3.191 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -4.493 -12.474 7.889) 15.428 1.871 ( -9.307 -7.275 4.338) 12.584 1.954 ( -13.442 -5.379 5.389) 15.448 2.092 ( 1.357 -8.585 -5.134) 10.094 2.125 ( -3.572 -0.018 6.628) 7.530 2.189 ( 1.088 -2.069 0.911) 2.509 2.311 ( 4.170 -5.367 4.864) 8.358 2.402 ( 1.401 1.215 -1.034) 2.123 2.424 ( 2.948 2.565 2.755) 4.781 2.438 ( 9.492 1.923 0.658) 9.707 2.575 ( -0.522 3.324 -4.342) 5.493 2.612 ( 1.758 6.473 -1.968) 6.990 2.742 ( -0.527 8.345 -2.195) 8.645 2.929 ( -3.125 1.945 -4.843) 6.083 2.945 ( -4.563 -0.786 -7.895) 9.152 2.988 ( 8.525 7.055 -3.343) 11.559 3.348 ( -11.627 -3.429 4.349) 12.879 3.403 ( 2.804 -4.911 2.536) 6.198 3.559 ( -2.188 -7.137 3.243) 8.139 3.644 ( 6.084 -0.351 3.514) 7.034 3.695 ( -1.228 -4.047 -5.522) 6.956 3.763 ( -2.566 0.668 -4.353) 5.097 3.968 ( 2.939 2.297 3.152) 4.883 4.033 ( 5.530 3.777 3.401) 7.511 4.050 ( -5.039 3.006 -1.546) 6.067 4.141 ( 0.460 8.720 -1.841) 8.924 4.362 ( -2.375 -4.250 -7.343) 8.811 4.442 ( 3.604 0.200 -9.397) 10.067 5.035 ( 1.210 2.966 8.836) 9.399 5.118 ( 3.061 2.179 4.733) 6.043 5.693 ( 2.791 1.386 -0.736) 3.202 5.727 ( -0.188 1.602 -3.169) 3.556 7.007 ( 1.164 -4.845 6.453) 8.152 7.311 ( -2.783 -4.020 -9.297) 10.504 7.469 ( 2.037 10.613 8.963) 14.040 7.855 ( 4.552 9.398 -11.873) 15.812 8.647 ( -0.995 -3.282 2.792) 4.423 8.701 ( -2.956 -5.047 -0.673) 5.887 9.021 ( -4.231 -7.509 6.737) 10.940 9.155 ( -2.841 -9.272 -1.824) 9.867 9.444 ( -2.570 7.008 8.256) 11.130 9.636 ( -1.037 5.629 -0.800) 5.779 9.701 ( 5.499 -3.931 -3.154) 7.459 9.772 ( 3.279 -4.169 -6.233) 8.185 9.990 ( 0.227 8.873 -3.378) 9.497 10.050 ( 2.832 10.075 -4.727) 11.483 10.734 ( -1.508 1.014 -1.187) 2.170 10.784 ( -3.496 -2.745 -1.948) 4.853 10.861 ( -1.630 -1.757 3.503) 4.244 10.918 ( 1.795 -0.339 5.405) 5.705 11.026 ( -0.147 -0.260 -4.938) 4.947 11.157 ( 4.908 1.511 -6.136) 8.002 12.482 ( 2.325 -0.056 4.256) 4.849 12.558 ( -1.505 -0.907 1.426) 2.263 13.091 ( -5.762 -7.067 14.199) 16.875 13.128 ( -5.861 -5.479 9.193) 12.202 13.258 ( 3.121 -7.501 7.470) 11.036 13.417 ( -10.291 -7.216 -4.839) 13.468 13.721 ( 9.580 -1.693 -1.755) 9.885 14.025 ( -13.545 0.246 -11.820) 17.979 14.284 ( 0.161 -2.551 4.721) 5.368 14.472 ( -0.282 -3.984 -1.756) 4.363 14.656 ( 1.340 7.188 4.154) 8.409 14.861 ( 3.303 -0.214 -4.139) 5.300 14.995 ( 0.850 6.965 1.244) 7.126 15.078 ( 4.245 2.684 -2.562) 5.638 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -12.360 -10.033 6.407) 17.160 1.661 ( -14.308 -8.778 0.880) 16.809 1.829 ( -3.675 -6.097 6.271) 9.487 1.945 ( -0.484 -8.158 -6.011) 10.145 2.172 ( -0.876 -1.623 0.312) 1.871 2.199 ( 3.376 -1.909 1.787) 4.270 2.362 ( 1.055 0.840 2.501) 2.842 2.421 ( 2.643 0.444 -1.512) 3.077 2.499 ( -4.694 7.331 -3.780) 9.490 2.508 ( 0.036 2.600 2.323) 3.487 2.614 ( 2.882 3.103 -7.803) 8.879 2.673 ( 11.458 1.805 2.661) 11.901 2.790 ( -6.321 -0.316 0.966) 6.402 2.826 ( 2.989 2.130 2.980) 4.727 2.944 ( -0.747 6.485 5.008) 8.228 3.081 ( 5.217 2.375 -6.045) 8.330 3.230 ( -8.706 -1.310 3.987) 9.664 3.420 ( 6.232 -9.220 -3.356) 11.624 3.495 ( -4.640 -5.300 3.397) 7.820 3.558 ( -3.046 -4.392 -6.766) 8.622 3.681 ( -2.970 6.419 -0.646) 7.103 3.772 ( 6.197 -1.240 0.785) 6.369 3.964 ( -6.360 1.012 2.132) 6.784 4.072 ( 4.159 -1.110 1.759) 4.650 4.179 ( -1.074 7.455 -3.403) 8.265 4.199 ( 5.776 1.945 4.492) 7.571 4.247 ( -3.479 -3.037 2.740) 5.370 4.357 ( 0.798 -1.215 -11.346) 11.438 5.159 ( 0.842 4.016 4.609) 6.171 5.232 ( 5.979 2.852 -0.219) 6.628 5.716 ( -0.802 2.671 -0.963) 2.950 5.760 ( 5.317 2.206 -0.685) 5.797 7.062 ( -2.292 -0.818 4.817) 5.397 7.176 ( 3.614 -1.499 -7.370) 8.344 7.688 ( 0.927 6.555 11.524) 13.291 7.848 ( 4.604 4.615 -9.763) 11.739 8.606 ( -4.857 -2.952 -0.324) 5.693 8.625 ( -1.354 -2.412 0.563) 2.823 8.971 ( -2.029 -5.520 3.151) 6.672 9.015 ( -3.215 -7.993 -2.895) 9.089 9.526 ( -5.267 5.943 7.458) 10.894 9.578 ( -8.905 2.001 -1.075) 9.190 9.735 ( 6.144 -4.841 -1.578) 7.980 9.786 ( 11.040 -3.051 -4.704) 12.382 10.064 ( -0.241 10.666 1.773) 10.815 10.150 ( 6.794 7.184 -1.098) 9.948 10.707 ( -1.102 -1.446 3.204) 3.684 10.762 ( 1.288 2.235 -4.099) 4.843 10.868 ( -3.589 -2.401 9.301) 10.255 10.942 ( -1.267 -0.156 -4.987) 5.148 11.002 ( 0.445 1.768 3.663) 4.092 11.138 ( 3.654 -1.084 -9.598) 10.327 12.509 ( -4.178 -0.767 -0.693) 4.304 12.554 ( 3.785 -0.570 0.743) 3.899 13.043 ( -9.914 -6.722 7.609) 14.191 13.082 ( -7.578 -4.669 3.840) 9.693 13.174 ( -6.084 -6.584 -3.540) 9.638 13.280 ( 4.057 -12.758 1.389) 13.460 13.720 ( -14.806 5.523 -6.959) 17.267 13.877 ( 10.509 -3.540 5.094) 12.203 14.285 ( -4.124 -0.828 2.536) 4.912 14.405 ( 2.988 -6.200 -5.020) 8.519 14.720 ( -6.928 9.037 3.672) 11.964 14.905 ( 7.502 -2.364 -0.712) 7.898 15.068 ( 0.149 6.196 0.262) 6.203 15.143 ( 5.317 2.285 -1.991) 6.120 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 -15.089 6.533) 16.443 1.852 ( 0.000 -14.378 -4.498) 15.065 1.986 ( 0.000 -4.606 -7.950) 9.188 2.000 ( 0.000 -5.314 1.488) 5.519 2.204 ( 0.000 -7.210 -0.210) 7.213 2.221 ( -0.000 -2.205 10.990) 11.209 2.342 ( -0.000 0.334 3.851) 3.866 2.360 ( -0.000 1.532 0.173) 1.542 2.397 ( -0.000 3.570 5.518) 6.572 2.440 ( -0.000 1.071 1.319) 1.699 2.549 ( -0.000 4.561 -3.762) 5.912 2.667 ( -0.000 8.236 -1.968) 8.468 2.803 ( -0.000 4.686 0.004) 4.686 2.856 ( 0.000 1.440 -7.922) 8.051 2.914 ( -0.000 6.775 -7.903) 10.410 2.985 ( -0.000 5.846 2.750) 6.460 3.321 ( 0.000 -8.812 -2.534) 9.169 3.519 ( 0.000 -6.508 7.398) 9.853 3.545 ( 0.000 -2.154 0.112) 2.157 3.563 ( -0.000 -0.398 2.591) 2.621 3.615 ( 0.000 -6.106 -3.756) 7.168 3.794 ( -0.000 3.294 -1.086) 3.469 3.974 ( 0.000 0.040 -0.962) 0.963 4.035 ( -0.000 2.728 2.597) 3.767 4.132 ( -0.000 6.957 -4.003) 8.026 4.167 ( -0.000 7.202 -0.316) 7.209 4.301 ( 0.000 -3.716 1.423) 3.980 4.326 ( 0.000 -1.848 -5.930) 6.212 5.140 ( -0.000 1.943 0.354) 1.975 5.150 ( -0.000 5.053 5.964) 7.817 5.680 ( -0.000 0.983 0.396) 1.060 5.726 ( -0.000 3.791 -1.088) 3.944 7.045 ( -0.000 -4.889 8.551) 9.850 7.214 ( 0.000 -1.096 -7.403) 7.484 7.647 ( -0.000 9.213 9.231) 13.041 7.751 ( 0.000 9.971 -13.448) 16.742 8.642 ( 0.000 -5.579 1.805) 5.863 8.673 ( 0.000 -4.605 -0.621) 4.646 9.061 ( 0.000 -7.499 2.980) 8.070 9.089 ( 0.000 -8.333 0.664) 8.360 9.551 ( 0.000 -1.930 -1.307) 2.331 9.574 ( 0.000 -0.344 -5.491) 5.502 9.686 ( -0.000 5.095 5.934) 7.821 9.764 ( -0.000 5.447 2.578) 6.026 9.981 ( -0.000 5.103 -5.006) 7.148 10.074 ( -0.000 11.658 -3.928) 12.302 10.736 ( 0.000 1.390 -1.891) 2.347 10.741 ( 0.000 -0.959 -2.174) 2.376 10.896 ( -0.000 -2.831 4.876) 5.638 11.004 ( 0.000 -1.556 -0.354) 1.596 11.006 ( 0.000 0.354 -2.204) 2.232 11.040 ( -0.000 1.197 0.962) 1.536 12.501 ( -0.000 -2.474 3.312) 4.134 12.568 ( 0.000 0.254 -0.710) 0.754 13.165 ( 0.000 -10.457 4.997) 11.590 13.189 ( 0.000 -11.602 2.316) 11.831 13.215 ( 0.000 -7.426 2.529) 7.845 13.506 ( 0.000 -1.237 -8.442) 8.533 13.536 ( -0.000 -8.832 11.963) 14.870 14.006 ( 0.000 6.032 -13.956) 15.204 14.287 ( 0.000 -5.089 4.608) 6.866 14.461 ( 0.000 -1.030 -0.257) 1.061 14.667 ( 0.000 -1.886 -1.760) 2.580 14.883 ( -0.000 8.701 3.122) 9.244 15.017 ( 0.000 1.749 -4.206) 4.555 15.071 ( -0.000 6.553 2.398) 6.978 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -0.000 -0.000 6.392) 6.392 2.041 ( -0.000 -0.000 6.392) 6.392 2.158 ( -0.000 -0.000 4.002) 4.002 2.158 ( -0.000 -0.000 4.002) 4.002 2.219 ( -0.000 -0.000 10.885) 10.885 2.248 ( -0.000 -0.000 0.345) 0.345 2.248 ( -0.000 -0.000 0.345) 0.345 2.298 ( -0.000 -0.000 3.927) 3.927 2.376 ( 0.000 0.000 -2.295) 2.295 2.376 ( 0.000 0.000 -2.295) 2.295 2.537 ( 0.000 0.000 -6.286) 6.286 2.609 ( -0.000 -0.000 4.343) 4.343 2.609 ( -0.000 -0.000 4.343) 4.343 2.706 ( 0.000 0.000 -7.992) 7.992 2.951 ( 0.000 0.000 -12.789) 12.789 2.951 ( 0.000 0.000 -12.789) 12.789 3.458 ( -0.000 -0.000 5.611) 5.611 3.517 ( -0.000 -0.000 2.905) 2.905 3.694 ( -0.000 -0.000 2.162) 2.162 3.694 ( -0.000 -0.000 2.162) 2.162 3.751 ( 0.000 0.000 -1.361) 1.361 3.751 ( 0.000 0.000 -1.361) 1.361 3.868 ( -0.000 -0.000 3.350) 3.350 3.868 ( -0.000 -0.000 3.350) 3.350 4.023 ( 0.000 0.000 -5.092) 5.092 4.023 ( 0.000 0.000 -5.092) 5.092 4.416 ( 0.000 0.000 -6.839) 6.839 4.435 ( 0.000 0.000 -7.404) 7.404 4.990 ( -0.000 -0.000 8.666) 8.666 5.068 ( -0.000 -0.000 5.207) 5.207 5.658 ( 0.000 0.000 -0.984) 0.984 5.708 ( 0.000 0.000 -4.296) 4.296 7.184 ( -0.000 -0.000 8.044) 8.044 7.184 ( -0.000 -0.000 8.044) 8.044 7.538 ( 0.000 0.000 -11.020) 11.020 7.538 ( 0.000 0.000 -11.020) 11.020 8.709 ( -0.000 -0.000 4.298) 4.298 8.805 ( 0.000 0.000 -1.566) 1.566 9.263 ( -0.000 -0.000 7.568) 7.568 9.263 ( -0.000 -0.000 7.568) 7.568 9.420 ( 0.000 0.000 -1.665) 1.665 9.420 ( 0.000 -0.000 -1.665) 1.665 9.798 ( 0.000 0.000 -3.398) 3.398 9.798 ( 0.000 0.000 -3.398) 3.398 9.843 ( 0.000 0.000 -6.148) 6.148 9.843 ( 0.000 0.000 -6.148) 6.148 10.714 ( 0.000 0.000 -3.367) 3.367 10.875 ( 0.000 0.000 -12.563) 12.563 10.904 ( -0.000 -0.000 6.794) 6.794 10.904 ( -0.000 -0.000 6.794) 6.794 11.058 ( 0.000 0.000 -2.072) 2.072 11.058 ( 0.000 0.000 -2.072) 2.072 12.467 ( -0.000 -0.000 6.118) 6.118 12.577 ( -0.000 -0.000 2.139) 2.139 13.255 ( -0.000 -0.000 11.208) 11.208 13.255 ( -0.000 -0.000 11.208) 11.208 13.343 ( -0.000 -0.000 23.003) 23.003 13.620 ( 0.000 0.000 -9.665) 9.665 13.620 ( 0.000 0.000 -9.665) 9.665 14.149 ( 0.000 0.000 -21.694) 21.694 14.407 ( -0.000 -0.000 11.327) 11.327 14.407 ( -0.000 -0.000 11.327) 11.327 14.681 ( 0.000 0.000 -4.567) 4.567 14.681 ( 0.000 0.000 -4.567) 4.567 14.919 ( -0.000 -0.000 1.029) 1.029 15.004 ( 0.000 0.000 -3.199) 3.199 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -7.140 -4.123 5.503) 9.913 2.008 ( -10.382 -5.994 5.974) 13.394 2.049 ( -8.211 -4.741 -5.156) 10.792 2.128 ( -4.003 -2.311 -5.339) 7.062 2.257 ( -4.737 -2.735 9.062) 10.584 2.262 ( -0.785 -0.453 9.478) 9.521 2.338 ( 1.675 0.967 -4.320) 4.733 2.371 ( 2.296 1.326 -1.695) 3.147 2.413 ( 5.821 3.361 3.250) 7.466 2.426 ( 2.789 1.610 -1.395) 3.509 2.494 ( -3.644 -2.104 -9.021) 9.954 2.526 ( 4.130 2.384 0.819) 4.838 2.687 ( 2.787 1.609 10.829) 11.298 2.814 ( 0.804 0.464 -8.136) 8.189 2.845 ( 2.296 1.326 -8.279) 8.693 2.855 ( 9.961 5.751 -1.025) 11.548 3.453 ( -8.300 -4.792 1.686) 9.731 3.495 ( -0.559 -0.323 3.369) 3.430 3.676 ( -3.051 -1.761 -0.480) 3.555 3.679 ( -4.686 -2.706 1.617) 5.647 3.699 ( -3.558 -2.054 -2.877) 5.016 3.724 ( 1.325 0.765 -1.091) 1.878 3.966 ( 3.224 1.861 1.868) 4.165 3.975 ( 5.275 3.046 2.660) 6.647 3.992 ( 2.916 1.684 -1.282) 3.603 4.032 ( 5.905 3.409 -2.121) 7.140 4.349 ( -2.155 -1.244 -2.733) 3.696 4.360 ( -0.047 -0.027 -3.938) 3.939 5.086 ( 1.237 0.714 5.192) 5.385 5.120 ( 2.127 1.228 0.252) 2.469 5.668 ( 1.744 1.007 0.302) 2.036 5.677 ( 0.753 0.435 -2.250) 2.412 7.165 ( -4.828 -2.787 8.881) 10.486 7.264 ( -6.497 -3.751 -10.664) 13.039 7.447 ( 8.519 4.919 11.402) 15.059 7.592 ( 10.161 5.867 -11.615) 16.510 8.722 ( -2.906 -1.678 2.710) 4.313 8.747 ( -3.641 -2.102 -1.979) 4.646 9.190 ( -8.353 -4.822 4.696) 10.727 9.249 ( -7.056 -4.073 -3.191) 8.750 9.457 ( 3.971 2.293 7.483) 8.776 9.529 ( 6.182 3.569 -3.320) 7.873 9.709 ( -1.611 -0.930 -1.185) 2.206 9.747 ( 0.375 0.216 -5.333) 5.351 9.867 ( 4.231 2.443 0.461) 4.907 9.896 ( 7.322 4.228 -1.519) 8.591 10.712 ( 0.669 0.386 1.343) 1.549 10.753 ( -0.748 -0.432 -5.792) 5.856 10.965 ( -1.621 -0.936 7.103) 7.345 10.967 ( -0.002 -0.001 4.293) 4.293 10.990 ( -2.168 -1.252 -3.581) 4.370 11.068 ( 2.984 1.723 -5.718) 6.676 12.532 ( 0.325 0.188 4.364) 4.380 12.565 ( -1.016 -0.586 -2.213) 2.505 13.287 ( -6.457 -3.728 8.832) 11.558 13.365 ( -8.210 -4.740 9.280) 13.266 13.412 ( -7.058 -4.075 -9.475) 12.498 13.428 ( -2.196 -1.268 5.171) 5.759 13.732 ( 8.301 4.793 10.416) 14.156 13.854 ( -5.235 -3.022 -20.344) 21.223 14.411 ( -5.985 -3.455 5.672) 8.940 14.501 ( -2.942 -1.698 -6.140) 7.017 14.619 ( 2.121 1.224 8.822) 9.155 14.770 ( 8.897 5.137 -6.402) 12.105 14.950 ( 0.975 0.563 2.956) 3.163 15.004 ( 3.997 2.308 -2.897) 5.449 =================== 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 3/22638 10.0 564.907 564.907 748.200 0.000 -0.000 -0.000 3/22638 20.0 94.143 94.143 114.131 0.000 -0.000 -0.000 3/22638 30.0 39.217 39.217 47.207 0.000 -0.000 -0.000 3/22638 40.0 23.597 23.597 28.713 0.000 -0.000 -0.000 3/22638 50.0 16.643 16.643 20.627 0.000 -0.000 -0.000 3/22638 60.0 12.725 12.725 16.091 0.000 -0.000 -0.000 3/22638 70.0 10.217 10.217 13.162 0.000 -0.000 -0.000 3/22638 80.0 8.485 8.485 11.107 0.000 -0.000 -0.000 3/22638 90.0 7.226 7.226 9.585 0.000 -0.000 -0.000 3/22638 100.0 6.278 6.278 8.416 0.000 -0.000 -0.000 3/22638 110.0 5.543 5.543 7.494 0.000 -0.000 -0.000 3/22638 120.0 4.958 4.958 6.749 0.000 -0.000 -0.000 3/22638 130.0 4.485 4.485 6.137 0.000 -0.000 -0.000 3/22638 140.0 4.094 4.094 5.626 0.000 -0.000 -0.000 3/22638 150.0 3.766 3.766 5.194 0.000 -0.000 -0.000 3/22638 160.0 3.489 3.489 4.823 0.000 -0.000 -0.000 3/22638 170.0 3.250 3.250 4.503 0.000 -0.000 -0.000 3/22638 180.0 3.043 3.043 4.223 0.000 -0.000 -0.000 3/22638 190.0 2.861 2.861 3.977 0.000 -0.000 -0.000 3/22638 200.0 2.701 2.701 3.758 0.000 -0.000 -0.000 3/22638 210.0 2.558 2.558 3.563 0.000 -0.000 -0.000 3/22638 220.0 2.430 2.430 3.387 0.000 -0.000 -0.000 3/22638 230.0 2.315 2.315 3.229 0.000 -0.000 -0.000 3/22638 240.0 2.211 2.211 3.085 0.000 -0.000 -0.000 3/22638 250.0 2.115 2.115 2.953 0.000 -0.000 -0.000 3/22638 260.0 2.028 2.028 2.832 0.000 -0.000 -0.000 3/22638 270.0 1.948 1.948 2.722 0.000 -0.000 -0.000 3/22638 280.0 1.875 1.875 2.619 0.000 -0.000 -0.000 3/22638 290.0 1.807 1.807 2.524 0.000 -0.000 -0.000 3/22638 300.0 1.743 1.743 2.436 0.000 -0.000 -0.000 3/22638 310.0 1.684 1.684 2.354 0.000 -0.000 -0.000 3/22638 320.0 1.630 1.630 2.278 0.000 -0.000 -0.000 3/22638 330.0 1.578 1.578 2.206 0.000 -0.000 -0.000 3/22638 340.0 1.530 1.530 2.139 0.000 -0.000 -0.000 3/22638 350.0 1.485 1.485 2.076 0.000 -0.000 -0.000 3/22638 360.0 1.442 1.442 2.016 0.000 -0.000 -0.000 3/22638 370.0 1.402 1.402 1.960 0.000 -0.000 -0.000 3/22638 380.0 1.364 1.364 1.907 0.000 -0.000 -0.000 3/22638 390.0 1.328 1.328 1.857 0.000 -0.000 -0.000 3/22638 400.0 1.294 1.294 1.809 0.000 -0.000 -0.000 3/22638 410.0 1.262 1.262 1.764 0.000 -0.000 -0.000 3/22638 420.0 1.231 1.231 1.721 0.000 -0.000 -0.000 3/22638 430.0 1.202 1.202 1.680 0.000 -0.000 -0.000 3/22638 440.0 1.174 1.174 1.641 0.000 -0.000 -0.000 3/22638 450.0 1.147 1.147 1.604 0.000 -0.000 -0.000 3/22638 460.0 1.122 1.122 1.569 0.000 -0.000 -0.000 3/22638 470.0 1.097 1.097 1.535 0.000 -0.000 -0.000 3/22638 480.0 1.074 1.074 1.502 0.000 -0.000 -0.000 3/22638 490.0 1.052 1.052 1.471 0.000 -0.000 -0.000 3/22638 500.0 1.031 1.031 1.441 0.000 -0.000 -0.000 3/22638 510.0 1.010 1.010 1.413 0.000 -0.000 -0.000 3/22638 520.0 0.990 0.990 1.385 0.000 -0.000 -0.000 3/22638 530.0 0.971 0.971 1.359 0.000 -0.000 -0.000 3/22638 540.0 0.953 0.953 1.333 0.000 -0.000 -0.000 3/22638 550.0 0.936 0.936 1.309 0.000 -0.000 -0.000 3/22638 560.0 0.919 0.919 1.285 0.000 -0.000 -0.000 3/22638 570.0 0.902 0.902 1.262 0.000 -0.000 -0.000 3/22638 580.0 0.887 0.887 1.240 0.000 -0.000 -0.000 3/22638 590.0 0.871 0.871 1.219 0.000 -0.000 -0.000 3/22638 600.0 0.857 0.857 1.198 0.000 -0.000 -0.000 3/22638 610.0 0.843 0.843 1.179 0.000 -0.000 -0.000 3/22638 620.0 0.829 0.829 1.159 0.000 -0.000 -0.000 3/22638 630.0 0.816 0.816 1.141 0.000 -0.000 -0.000 3/22638 640.0 0.803 0.803 1.123 0.000 -0.000 -0.000 3/22638 650.0 0.790 0.790 1.105 0.000 -0.000 -0.000 3/22638 660.0 0.778 0.778 1.088 0.000 -0.000 -0.000 3/22638 670.0 0.767 0.767 1.072 0.000 -0.000 -0.000 3/22638 680.0 0.755 0.755 1.056 0.000 -0.000 -0.000 3/22638 690.0 0.744 0.744 1.041 0.000 -0.000 -0.000 3/22638 700.0 0.733 0.733 1.026 0.000 -0.000 -0.000 3/22638 710.0 0.723 0.723 1.011 0.000 -0.000 -0.000 3/22638 720.0 0.713 0.713 0.997 0.000 -0.000 -0.000 3/22638 730.0 0.703 0.703 0.983 0.000 -0.000 -0.000 3/22638 740.0 0.694 0.694 0.970 0.000 -0.000 -0.000 3/22638 750.0 0.684 0.684 0.957 0.000 -0.000 -0.000 3/22638 760.0 0.675 0.675 0.944 0.000 -0.000 -0.000 3/22638 770.0 0.666 0.666 0.932 0.000 -0.000 -0.000 3/22638 780.0 0.658 0.658 0.920 0.000 -0.000 -0.000 3/22638 790.0 0.649 0.649 0.908 0.000 -0.000 -0.000 3/22638 800.0 0.641 0.641 0.897 0.000 -0.000 -0.000 3/22638 810.0 0.633 0.633 0.886 0.000 -0.000 -0.000 3/22638 820.0 0.626 0.626 0.875 0.000 -0.000 -0.000 3/22638 830.0 0.618 0.618 0.864 0.000 -0.000 -0.000 3/22638 840.0 0.611 0.611 0.854 0.000 -0.000 -0.000 3/22638 850.0 0.603 0.603 0.844 0.000 -0.000 -0.000 3/22638 860.0 0.596 0.596 0.834 0.000 -0.000 -0.000 3/22638 870.0 0.589 0.589 0.824 0.000 -0.000 -0.000 3/22638 880.0 0.583 0.583 0.815 0.000 -0.000 -0.000 3/22638 890.0 0.576 0.576 0.806 0.000 -0.000 -0.000 3/22638 900.0 0.570 0.570 0.797 0.000 -0.000 -0.000 3/22638 910.0 0.563 0.563 0.788 0.000 -0.000 -0.000 3/22638 920.0 0.557 0.557 0.779 0.000 -0.000 -0.000 3/22638 930.0 0.551 0.551 0.771 0.000 -0.000 -0.000 3/22638 940.0 0.545 0.545 0.763 0.000 -0.000 -0.000 3/22638 950.0 0.540 0.540 0.755 0.000 -0.000 -0.000 3/22638 960.0 0.534 0.534 0.747 0.000 -0.000 -0.000 3/22638 970.0 0.528 0.528 0.739 0.000 -0.000 -0.000 3/22638 980.0 0.523 0.523 0.732 0.000 -0.000 -0.000 3/22638 990.0 0.518 0.518 0.724 0.000 -0.000 -0.000 3/22638 1000.0 0.513 0.513 0.717 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:01:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|