----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:31:04]------------------------- Compiled with OpenMP support (max 32 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-3m (166) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.969458376917591 2.291767862450381 4.959708966666661 b -3.969458376917583 2.291767862450381 4.959708966666661 c 0.000000000000004 -4.583535724900770 4.959708966666661 Atomic positions (fractional): *1 N 0.79910954498036 0.17431684276116 0.79910954498036 14.007 2 N 0.79910954498036 0.79910954498037 0.17431684276116 14.007 3 N 0.17431684276116 0.79910954498037 0.79910954498036 14.007 4 N 0.82568315723884 0.20089045501964 0.20089045501964 14.007 5 N 0.20089045501964 0.82568315723884 0.20089045501964 14.007 6 N 0.20089045501964 0.20089045501964 0.82568315723884 14.007 *7 O 0.91188399560556 0.28262594953288 0.28262594953288 15.999 8 O 0.08811600439444 0.71737405046712 0.71737405046712 15.999 9 O 0.71737405046712 0.71737405046712 0.08811600439444 15.999 10 O 0.71737405046712 0.08811600439444 0.71737405046712 15.999 *11 O 0.24138698406206 0.62621057618308 0.24138698406206 15.999 12 O 0.24138698406206 0.24138698406206 0.62621057618308 15.999 13 O 0.62621057618308 0.24138698406206 0.24138698406206 15.999 14 O 0.37378942381692 0.75861301593795 0.75861301593794 15.999 15 O 0.75861301593794 0.37378942381692 0.75861301593794 15.999 16 O 0.75861301593794 0.75861301593795 0.37378942381692 15.999 17 O 0.28262594953288 0.91188399560556 0.28262594953288 15.999 18 O 0.28262594953288 0.28262594953288 0.91188399560556 15.999 *19 Na 0.73440074181698 0.73440074181698 0.73440074181698 22.990 20 Na 0.26559925818302 0.26559925818302 0.26559925818302 22.990 *21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.938916753835175 0.000000000000000 0.000000000000000 b -3.969458376917587 6.875303587351151 0.000000000000000 c 0.000000000000000 0.000000000000000 14.879126899999997 Atomic positions (fractional): *1 N 0.87493090073974 0.12506909926026 0.92417864424063 14.007 > 1 2 N 0.87493090073974 0.74986180147947 0.92417864424063 14.007 > 2 3 N 0.25013819852053 0.12506909926026 0.92417864424063 14.007 > 3 4 N 0.08319513481280 0.54159756740640 0.74248802242604 14.007 > 4 5 N 0.45840243259360 0.54159756740640 0.74248802242604 14.007 > 5 6 N 0.45840243259360 0.91680486518720 0.74248802242604 14.007 > 6 7 N 0.54159756740640 0.45840243259360 0.25751197757396 14.007 > 1 8 N 0.54159756740640 0.08319513481280 0.25751197757396 14.007 > 2 9 N 0.91680486518720 0.45840243259360 0.25751197757396 14.007 > 3 10 N 0.74986180147947 0.87493090073974 0.07582135575937 14.007 > 4 11 N 0.12506909926026 0.87493090073974 0.07582135575937 14.007 > 5 12 N 0.12506909926026 0.25013819852053 0.07582135575937 14.007 > 6 13 N 0.20826423407307 0.79173576592693 0.59084531090729 14.007 > 1 14 N 0.20826423407307 0.41652846814613 0.59084531090729 14.007 > 2 15 N 0.58347153185387 0.79173576592693 0.59084531090729 14.007 > 3 16 N 0.41652846814613 0.20826423407307 0.40915468909271 14.007 > 4 17 N 0.79173576592693 0.20826423407307 0.40915468909271 14.007 > 5 18 N 0.79173576592693 0.58347153185387 0.40915468909271 14.007 > 6 *19 O 0.08617203071512 0.54308601535756 0.82571196489044 15.999 > 7 20 O 0.24716130261821 0.12358065130911 0.84095470177623 15.999 > 8 21 O 0.87641934869089 0.75283869738179 0.84095470177623 15.999 > 9 22 O 0.87641934869089 0.12358065130911 0.84095470177623 15.999 > 10 *23 O 0.53839213595966 0.46160786404034 0.70299484810240 15.999 > 11 24 O 0.53839213595966 0.07678427191932 0.70299484810240 15.999 > 12 25 O 0.92321572808068 0.46160786404034 0.70299484810240 15.999 > 13 26 O 0.41011760525265 0.20505880262633 0.96367181856427 15.999 > 14 27 O 0.79494119737367 0.20505880262633 0.96367181856427 15.999 > 15 28 O 0.79494119737367 0.58988239474735 0.96367181856427 15.999 > 16 29 O 0.45691398464244 0.54308601535756 0.82571196489044 15.999 > 17 30 O 0.45691398464244 0.91382796928488 0.82571196489044 15.999 > 18 31 O 0.75283869738179 0.87641934869089 0.15904529822377 15.999 > 7 32 O 0.91382796928488 0.45691398464244 0.17428803510956 15.999 > 8 33 O 0.54308601535756 0.08617203071512 0.17428803510956 15.999 > 9 34 O 0.54308601535756 0.45691398464244 0.17428803510956 15.999 > 10 35 O 0.20505880262633 0.79494119737367 0.03632818143573 15.999 > 11 36 O 0.20505880262633 0.41011760525265 0.03632818143573 15.999 > 12 37 O 0.58988239474735 0.79494119737367 0.03632818143573 15.999 > 13 38 O 0.07678427191932 0.53839213595966 0.29700515189760 15.999 > 14 39 O 0.46160786404034 0.53839213595966 0.29700515189760 15.999 > 15 40 O 0.46160786404034 0.92321572808068 0.29700515189760 15.999 > 16 41 O 0.12358065130911 0.87641934869089 0.15904529822377 15.999 > 17 42 O 0.12358065130911 0.24716130261821 0.15904529822377 15.999 > 18 43 O 0.41950536404845 0.20975268202423 0.49237863155711 15.999 > 7 44 O 0.58049463595155 0.79024731797577 0.50762136844289 15.999 > 8 45 O 0.20975268202423 0.41950536404845 0.50762136844289 15.999 > 9 46 O 0.20975268202423 0.79024731797577 0.50762136844289 15.999 > 10 47 O 0.87172546929299 0.12827453070701 0.36966151476906 15.999 > 11 48 O 0.87172546929299 0.74345093858598 0.36966151476906 15.999 > 12 49 O 0.25654906141402 0.12827453070701 0.36966151476906 15.999 > 13 50 O 0.74345093858598 0.87172546929299 0.63033848523094 15.999 > 14 51 O 0.12827453070701 0.87172546929299 0.63033848523094 15.999 > 15 52 O 0.12827453070701 0.25654906141402 0.63033848523094 15.999 > 16 53 O 0.79024731797577 0.20975268202423 0.49237863155711 15.999 > 17 54 O 0.79024731797577 0.58049463595155 0.49237863155711 15.999 > 18 *55 Na 0.66666666666667 0.33333333333333 0.06773407515032 22.990 > 19 56 Na 0.66666666666667 0.33333333333333 0.59893259151635 22.990 > 20 *57 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 21 58 Na 0.33333333333333 0.66666666666667 0.40106740848365 22.990 > 19 59 Na 0.33333333333333 0.66666666666667 0.93226592484968 22.990 > 20 60 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 21 61 Na 0.00000000000000 0.00000000000000 0.73440074181698 22.990 > 19 62 Na 0.00000000000000 0.00000000000000 0.26559925818302 22.990 > 20 63 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 21 *64 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 22 65 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 22 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.938916753835175 0.000000000000000 0.000000000000000 b -3.969458376917587 6.875303587351151 0.000000000000000 c 0.000000000000000 0.000000000000000 14.879126899999997 Atomic positions (fractional): *1 N 0.87493090073974 0.12506909926026 0.92417864424063 14.007 > 1 2 N 0.87493090073974 0.74986180147947 0.92417864424063 14.007 > 2 3 N 0.25013819852053 0.12506909926026 0.92417864424063 14.007 > 3 4 N 0.08319513481280 0.54159756740640 0.74248802242604 14.007 > 4 5 N 0.45840243259360 0.54159756740640 0.74248802242604 14.007 > 5 6 N 0.45840243259360 0.91680486518720 0.74248802242604 14.007 > 6 7 N 0.54159756740640 0.45840243259360 0.25751197757396 14.007 > 1 8 N 0.54159756740640 0.08319513481280 0.25751197757396 14.007 > 2 9 N 0.91680486518720 0.45840243259360 0.25751197757396 14.007 > 3 10 N 0.74986180147947 0.87493090073974 0.07582135575937 14.007 > 4 11 N 0.12506909926026 0.87493090073974 0.07582135575937 14.007 > 5 12 N 0.12506909926026 0.25013819852053 0.07582135575937 14.007 > 6 13 N 0.20826423407307 0.79173576592693 0.59084531090729 14.007 > 1 14 N 0.20826423407307 0.41652846814613 0.59084531090729 14.007 > 2 15 N 0.58347153185387 0.79173576592693 0.59084531090729 14.007 > 3 16 N 0.41652846814613 0.20826423407307 0.40915468909271 14.007 > 4 17 N 0.79173576592693 0.20826423407307 0.40915468909271 14.007 > 5 18 N 0.79173576592693 0.58347153185387 0.40915468909271 14.007 > 6 *19 O 0.08617203071512 0.54308601535756 0.82571196489044 15.999 > 7 20 O 0.24716130261821 0.12358065130911 0.84095470177623 15.999 > 8 21 O 0.87641934869089 0.75283869738179 0.84095470177623 15.999 > 9 22 O 0.87641934869089 0.12358065130911 0.84095470177623 15.999 > 10 *23 O 0.53839213595966 0.46160786404034 0.70299484810240 15.999 > 11 24 O 0.53839213595966 0.07678427191932 0.70299484810240 15.999 > 12 25 O 0.92321572808068 0.46160786404034 0.70299484810240 15.999 > 13 26 O 0.41011760525265 0.20505880262633 0.96367181856427 15.999 > 14 27 O 0.79494119737367 0.20505880262633 0.96367181856427 15.999 > 15 28 O 0.79494119737367 0.58988239474735 0.96367181856427 15.999 > 16 29 O 0.45691398464244 0.54308601535756 0.82571196489044 15.999 > 17 30 O 0.45691398464244 0.91382796928488 0.82571196489044 15.999 > 18 31 O 0.75283869738179 0.87641934869089 0.15904529822377 15.999 > 7 32 O 0.91382796928488 0.45691398464244 0.17428803510956 15.999 > 8 33 O 0.54308601535756 0.08617203071512 0.17428803510956 15.999 > 9 34 O 0.54308601535756 0.45691398464244 0.17428803510956 15.999 > 10 35 O 0.20505880262633 0.79494119737367 0.03632818143573 15.999 > 11 36 O 0.20505880262633 0.41011760525265 0.03632818143573 15.999 > 12 37 O 0.58988239474735 0.79494119737367 0.03632818143573 15.999 > 13 38 O 0.07678427191932 0.53839213595966 0.29700515189760 15.999 > 14 39 O 0.46160786404034 0.53839213595966 0.29700515189760 15.999 > 15 40 O 0.46160786404034 0.92321572808068 0.29700515189760 15.999 > 16 41 O 0.12358065130911 0.87641934869089 0.15904529822377 15.999 > 17 42 O 0.12358065130911 0.24716130261821 0.15904529822377 15.999 > 18 43 O 0.41950536404845 0.20975268202423 0.49237863155711 15.999 > 7 44 O 0.58049463595155 0.79024731797577 0.50762136844289 15.999 > 8 45 O 0.20975268202423 0.41950536404845 0.50762136844289 15.999 > 9 46 O 0.20975268202423 0.79024731797577 0.50762136844289 15.999 > 10 47 O 0.87172546929299 0.12827453070701 0.36966151476906 15.999 > 11 48 O 0.87172546929299 0.74345093858598 0.36966151476906 15.999 > 12 49 O 0.25654906141402 0.12827453070701 0.36966151476906 15.999 > 13 50 O 0.74345093858598 0.87172546929299 0.63033848523094 15.999 > 14 51 O 0.12827453070701 0.87172546929299 0.63033848523094 15.999 > 15 52 O 0.12827453070701 0.25654906141402 0.63033848523094 15.999 > 16 53 O 0.79024731797577 0.20975268202423 0.49237863155711 15.999 > 17 54 O 0.79024731797577 0.58049463595155 0.49237863155711 15.999 > 18 *55 Na 0.66666666666667 0.33333333333333 0.06773407515032 22.990 > 19 56 Na 0.66666666666667 0.33333333333333 0.59893259151635 22.990 > 20 *57 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 21 58 Na 0.33333333333333 0.66666666666667 0.40106740848365 22.990 > 19 59 Na 0.33333333333333 0.66666666666667 0.93226592484968 22.990 > 20 60 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 21 61 Na 0.00000000000000 0.00000000000000 0.73440074181698 22.990 > 19 62 Na 0.00000000000000 0.00000000000000 0.26559925818302 22.990 > 20 63 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 21 *64 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 22 65 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 22 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9183496 0.0000000 0.0000000 0.0000000 2.9183496 0.0000000 0.0000000 0.0000000 3.3713013 -------------------------- Born effective charges -------------------------- 1 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 2 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 3 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 4 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 5 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 6 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 7 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 8 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 9 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 10 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 11 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 12 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 13 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 14 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 15 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 16 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 17 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 18 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 19 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 20 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 21 Na 1.5250375 0.0000000 -0.0000000 0.0000000 1.5250375 0.0000000 0.0000000 0.0000000 1.0047669 22 Rh 0.6584649 0.0000000 -0.0000000 0.0000000 0.6584649 0.0000000 0.0000000 0.0000000 -0.1640619 ---------------------------------------------------------------------------- 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: 8211/8211 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 628 Number of blocks in projector: 466 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: 119 Use standard eigh solver. Tree of FC basis block matrices: - (628, 607), data: False |-- (119, 113), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.112 Solver_block: 200 / 240 - Time: 0.111 Solver_block: 240 / 240 - Time: 0.046 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.277 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8211/8211 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 628 Number of blocks in projector: 466 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: 119 Use standard eigh solver. Tree of FC basis block matrices: - (628, 607), data: False |-- (119, 113), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:31:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:31:13]------------------------- Compiled with OpenMP support (max 32 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-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.969458376917591 2.291767862450381 4.959708966666661 b -3.969458376917583 2.291767862450381 4.959708966666661 c 0.000000000000004 -4.583535724900770 4.959708966666661 Atomic positions (fractional): 1 N 0.79910954498036 0.17431684276116 0.79910954498036 14.007 2 N 0.79910954498036 0.79910954498037 0.17431684276116 14.007 3 N 0.17431684276116 0.79910954498037 0.79910954498036 14.007 4 N 0.82568315723884 0.20089045501964 0.20089045501964 14.007 5 N 0.20089045501964 0.82568315723884 0.20089045501964 14.007 6 N 0.20089045501964 0.20089045501964 0.82568315723884 14.007 7 O 0.91188399560556 0.28262594953288 0.28262594953288 15.999 8 O 0.08811600439444 0.71737405046712 0.71737405046712 15.999 9 O 0.71737405046712 0.71737405046712 0.08811600439444 15.999 10 O 0.71737405046712 0.08811600439444 0.71737405046712 15.999 11 O 0.24138698406206 0.62621057618308 0.24138698406206 15.999 12 O 0.24138698406206 0.24138698406206 0.62621057618308 15.999 13 O 0.62621057618308 0.24138698406206 0.24138698406206 15.999 14 O 0.37378942381692 0.75861301593795 0.75861301593794 15.999 15 O 0.75861301593794 0.37378942381692 0.75861301593794 15.999 16 O 0.75861301593794 0.75861301593795 0.37378942381692 15.999 17 O 0.28262594953288 0.91188399560556 0.28262594953288 15.999 18 O 0.28262594953288 0.28262594953288 0.91188399560556 15.999 19 Na 0.73440074181698 0.73440074181698 0.73440074181698 22.990 20 Na 0.26559925818302 0.26559925818302 0.26559925818302 22.990 21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.938916753835175 0.000000000000000 0.000000000000000 b -3.969458376917587 6.875303587351151 0.000000000000000 c 0.000000000000000 0.000000000000000 14.879126899999997 Atomic positions (fractional): 1 N 0.87493090073974 0.12506909926026 0.92417864424063 14.007 > 1 2 N 0.87493090073974 0.74986180147947 0.92417864424063 14.007 > 2 3 N 0.25013819852053 0.12506909926026 0.92417864424063 14.007 > 3 4 N 0.08319513481280 0.54159756740640 0.74248802242604 14.007 > 4 5 N 0.45840243259360 0.54159756740640 0.74248802242604 14.007 > 5 6 N 0.45840243259360 0.91680486518720 0.74248802242604 14.007 > 6 7 N 0.54159756740640 0.45840243259360 0.25751197757396 14.007 > 1 8 N 0.54159756740640 0.08319513481280 0.25751197757396 14.007 > 2 9 N 0.91680486518720 0.45840243259360 0.25751197757396 14.007 > 3 10 N 0.74986180147947 0.87493090073974 0.07582135575937 14.007 > 4 11 N 0.12506909926026 0.87493090073974 0.07582135575937 14.007 > 5 12 N 0.12506909926026 0.25013819852053 0.07582135575937 14.007 > 6 13 N 0.20826423407307 0.79173576592693 0.59084531090729 14.007 > 1 14 N 0.20826423407307 0.41652846814613 0.59084531090729 14.007 > 2 15 N 0.58347153185387 0.79173576592693 0.59084531090729 14.007 > 3 16 N 0.41652846814613 0.20826423407307 0.40915468909271 14.007 > 4 17 N 0.79173576592693 0.20826423407307 0.40915468909271 14.007 > 5 18 N 0.79173576592693 0.58347153185387 0.40915468909271 14.007 > 6 19 O 0.08617203071512 0.54308601535756 0.82571196489044 15.999 > 19 20 O 0.24716130261821 0.12358065130911 0.84095470177623 15.999 > 20 21 O 0.87641934869089 0.75283869738179 0.84095470177623 15.999 > 21 22 O 0.87641934869089 0.12358065130911 0.84095470177623 15.999 > 22 23 O 0.53839213595966 0.46160786404034 0.70299484810240 15.999 > 23 24 O 0.53839213595966 0.07678427191932 0.70299484810240 15.999 > 24 25 O 0.92321572808068 0.46160786404034 0.70299484810240 15.999 > 25 26 O 0.41011760525265 0.20505880262633 0.96367181856427 15.999 > 26 27 O 0.79494119737367 0.20505880262633 0.96367181856427 15.999 > 27 28 O 0.79494119737367 0.58988239474735 0.96367181856427 15.999 > 28 29 O 0.45691398464244 0.54308601535756 0.82571196489044 15.999 > 29 30 O 0.45691398464244 0.91382796928488 0.82571196489044 15.999 > 30 31 O 0.75283869738179 0.87641934869089 0.15904529822377 15.999 > 19 32 O 0.91382796928488 0.45691398464244 0.17428803510956 15.999 > 20 33 O 0.54308601535756 0.08617203071512 0.17428803510956 15.999 > 21 34 O 0.54308601535756 0.45691398464244 0.17428803510956 15.999 > 22 35 O 0.20505880262633 0.79494119737367 0.03632818143573 15.999 > 23 36 O 0.20505880262633 0.41011760525265 0.03632818143573 15.999 > 24 37 O 0.58988239474735 0.79494119737367 0.03632818143573 15.999 > 25 38 O 0.07678427191932 0.53839213595966 0.29700515189760 15.999 > 26 39 O 0.46160786404034 0.53839213595966 0.29700515189760 15.999 > 27 40 O 0.46160786404034 0.92321572808068 0.29700515189760 15.999 > 28 41 O 0.12358065130911 0.87641934869089 0.15904529822377 15.999 > 29 42 O 0.12358065130911 0.24716130261821 0.15904529822377 15.999 > 30 43 O 0.41950536404845 0.20975268202423 0.49237863155711 15.999 > 19 44 O 0.58049463595155 0.79024731797577 0.50762136844289 15.999 > 20 45 O 0.20975268202423 0.41950536404845 0.50762136844289 15.999 > 21 46 O 0.20975268202423 0.79024731797577 0.50762136844289 15.999 > 22 47 O 0.87172546929299 0.12827453070701 0.36966151476906 15.999 > 23 48 O 0.87172546929299 0.74345093858598 0.36966151476906 15.999 > 24 49 O 0.25654906141402 0.12827453070701 0.36966151476906 15.999 > 25 50 O 0.74345093858598 0.87172546929299 0.63033848523094 15.999 > 26 51 O 0.12827453070701 0.87172546929299 0.63033848523094 15.999 > 27 52 O 0.12827453070701 0.25654906141402 0.63033848523094 15.999 > 28 53 O 0.79024731797577 0.20975268202423 0.49237863155711 15.999 > 29 54 O 0.79024731797577 0.58049463595155 0.49237863155711 15.999 > 30 55 Na 0.66666666666667 0.33333333333333 0.06773407515032 22.990 > 55 56 Na 0.66666666666667 0.33333333333333 0.59893259151635 22.990 > 56 57 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 57 58 Na 0.33333333333333 0.66666666666667 0.40106740848365 22.990 > 55 59 Na 0.33333333333333 0.66666666666667 0.93226592484968 22.990 > 56 60 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 57 61 Na 0.00000000000000 0.00000000000000 0.73440074181698 22.990 > 55 62 Na 0.00000000000000 0.00000000000000 0.26559925818302 22.990 > 56 63 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 57 64 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 64 65 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 64 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9183496 0.0000000 0.0000000 0.0000000 2.9183496 0.0000000 0.0000000 0.0000000 3.3713013 -------------------------- Born effective charges -------------------------- 1 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 2 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 3 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 4 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 5 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 6 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 7 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 8 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 9 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 10 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 11 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 12 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 13 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 14 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 15 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 16 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 17 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 18 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 19 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 20 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 21 Na 1.5250375 0.0000000 -0.0000000 0.0000000 1.5250375 0.0000000 0.0000000 0.0000000 1.0047669 22 Rh 0.6584649 0.0000000 -0.0000000 0.0000000 0.6584649 0.0000000 0.0000000 0.0000000 -0.1640619 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, 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[ 55, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 64, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:31:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:31:21]------------------------- Compiled with OpenMP support (max 32 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-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.969458376917591 2.291767862450381 4.959708966666661 b -3.969458376917583 2.291767862450381 4.959708966666661 c 0.000000000000004 -4.583535724900770 4.959708966666661 Atomic positions (fractional): 1 N 0.79910954498036 0.17431684276116 0.79910954498036 14.007 2 N 0.79910954498036 0.79910954498037 0.17431684276116 14.007 3 N 0.17431684276116 0.79910954498037 0.79910954498036 14.007 4 N 0.82568315723884 0.20089045501964 0.20089045501964 14.007 5 N 0.20089045501964 0.82568315723884 0.20089045501964 14.007 6 N 0.20089045501964 0.20089045501964 0.82568315723884 14.007 7 O 0.91188399560556 0.28262594953288 0.28262594953288 15.999 8 O 0.08811600439444 0.71737405046712 0.71737405046712 15.999 9 O 0.71737405046712 0.71737405046712 0.08811600439444 15.999 10 O 0.71737405046712 0.08811600439444 0.71737405046712 15.999 11 O 0.24138698406206 0.62621057618308 0.24138698406206 15.999 12 O 0.24138698406206 0.24138698406206 0.62621057618308 15.999 13 O 0.62621057618308 0.24138698406206 0.24138698406206 15.999 14 O 0.37378942381692 0.75861301593795 0.75861301593794 15.999 15 O 0.75861301593794 0.37378942381692 0.75861301593794 15.999 16 O 0.75861301593794 0.75861301593795 0.37378942381692 15.999 17 O 0.28262594953288 0.91188399560556 0.28262594953288 15.999 18 O 0.28262594953288 0.28262594953288 0.91188399560556 15.999 19 Na 0.73440074181698 0.73440074181698 0.73440074181698 22.990 20 Na 0.26559925818302 0.26559925818302 0.26559925818302 22.990 21 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.938916753835175 0.000000000000000 0.000000000000000 b -3.969458376917587 6.875303587351151 0.000000000000000 c 0.000000000000000 0.000000000000000 14.879126899999997 Atomic positions (fractional): 1 N 0.87493090073974 0.12506909926026 0.92417864424063 14.007 > 1 2 N 0.87493090073974 0.74986180147947 0.92417864424063 14.007 > 2 3 N 0.25013819852053 0.12506909926026 0.92417864424063 14.007 > 3 4 N 0.08319513481280 0.54159756740640 0.74248802242604 14.007 > 4 5 N 0.45840243259360 0.54159756740640 0.74248802242604 14.007 > 5 6 N 0.45840243259360 0.91680486518720 0.74248802242604 14.007 > 6 7 N 0.54159756740640 0.45840243259360 0.25751197757396 14.007 > 1 8 N 0.54159756740640 0.08319513481280 0.25751197757396 14.007 > 2 9 N 0.91680486518720 0.45840243259360 0.25751197757396 14.007 > 3 10 N 0.74986180147947 0.87493090073974 0.07582135575937 14.007 > 4 11 N 0.12506909926026 0.87493090073974 0.07582135575937 14.007 > 5 12 N 0.12506909926026 0.25013819852053 0.07582135575937 14.007 > 6 13 N 0.20826423407307 0.79173576592693 0.59084531090729 14.007 > 1 14 N 0.20826423407307 0.41652846814613 0.59084531090729 14.007 > 2 15 N 0.58347153185387 0.79173576592693 0.59084531090729 14.007 > 3 16 N 0.41652846814613 0.20826423407307 0.40915468909271 14.007 > 4 17 N 0.79173576592693 0.20826423407307 0.40915468909271 14.007 > 5 18 N 0.79173576592693 0.58347153185387 0.40915468909271 14.007 > 6 19 O 0.08617203071512 0.54308601535756 0.82571196489044 15.999 > 19 20 O 0.24716130261821 0.12358065130911 0.84095470177623 15.999 > 20 21 O 0.87641934869089 0.75283869738179 0.84095470177623 15.999 > 21 22 O 0.87641934869089 0.12358065130911 0.84095470177623 15.999 > 22 23 O 0.53839213595966 0.46160786404034 0.70299484810240 15.999 > 23 24 O 0.53839213595966 0.07678427191932 0.70299484810240 15.999 > 24 25 O 0.92321572808068 0.46160786404034 0.70299484810240 15.999 > 25 26 O 0.41011760525265 0.20505880262633 0.96367181856427 15.999 > 26 27 O 0.79494119737367 0.20505880262633 0.96367181856427 15.999 > 27 28 O 0.79494119737367 0.58988239474735 0.96367181856427 15.999 > 28 29 O 0.45691398464244 0.54308601535756 0.82571196489044 15.999 > 29 30 O 0.45691398464244 0.91382796928488 0.82571196489044 15.999 > 30 31 O 0.75283869738179 0.87641934869089 0.15904529822377 15.999 > 19 32 O 0.91382796928488 0.45691398464244 0.17428803510956 15.999 > 20 33 O 0.54308601535756 0.08617203071512 0.17428803510956 15.999 > 21 34 O 0.54308601535756 0.45691398464244 0.17428803510956 15.999 > 22 35 O 0.20505880262633 0.79494119737367 0.03632818143573 15.999 > 23 36 O 0.20505880262633 0.41011760525265 0.03632818143573 15.999 > 24 37 O 0.58988239474735 0.79494119737367 0.03632818143573 15.999 > 25 38 O 0.07678427191932 0.53839213595966 0.29700515189760 15.999 > 26 39 O 0.46160786404034 0.53839213595966 0.29700515189760 15.999 > 27 40 O 0.46160786404034 0.92321572808068 0.29700515189760 15.999 > 28 41 O 0.12358065130911 0.87641934869089 0.15904529822377 15.999 > 29 42 O 0.12358065130911 0.24716130261821 0.15904529822377 15.999 > 30 43 O 0.41950536404845 0.20975268202423 0.49237863155711 15.999 > 19 44 O 0.58049463595155 0.79024731797577 0.50762136844289 15.999 > 20 45 O 0.20975268202423 0.41950536404845 0.50762136844289 15.999 > 21 46 O 0.20975268202423 0.79024731797577 0.50762136844289 15.999 > 22 47 O 0.87172546929299 0.12827453070701 0.36966151476906 15.999 > 23 48 O 0.87172546929299 0.74345093858598 0.36966151476906 15.999 > 24 49 O 0.25654906141402 0.12827453070701 0.36966151476906 15.999 > 25 50 O 0.74345093858598 0.87172546929299 0.63033848523094 15.999 > 26 51 O 0.12827453070701 0.87172546929299 0.63033848523094 15.999 > 27 52 O 0.12827453070701 0.25654906141402 0.63033848523094 15.999 > 28 53 O 0.79024731797577 0.20975268202423 0.49237863155711 15.999 > 29 54 O 0.79024731797577 0.58049463595155 0.49237863155711 15.999 > 30 55 Na 0.66666666666667 0.33333333333333 0.06773407515032 22.990 > 55 56 Na 0.66666666666667 0.33333333333333 0.59893259151635 22.990 > 56 57 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 57 58 Na 0.33333333333333 0.66666666666667 0.40106740848365 22.990 > 55 59 Na 0.33333333333333 0.66666666666667 0.93226592484968 22.990 > 56 60 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 57 61 Na 0.00000000000000 0.00000000000000 0.73440074181698 22.990 > 55 62 Na 0.00000000000000 0.00000000000000 0.26559925818302 22.990 > 56 63 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 57 64 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 64 65 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 64 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9183496 0.0000000 0.0000000 0.0000000 2.9183496 0.0000000 0.0000000 0.0000000 3.3713013 -------------------------- Born effective charges -------------------------- 1 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 2 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 3 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 4 N 1.6066078 0.7329481 0.1924513 0.7329481 0.7602722 0.1111118 0.1038403 0.0599522 2.3490831 5 N 1.6066078 -0.7329481 -0.1924513 -0.7329481 0.7602722 0.1111118 -0.1038403 0.0599522 2.3490831 6 N 0.3371045 0.0000000 -0.0000000 0.0000000 2.0297756 -0.2222236 0.0000000 -0.1199044 2.3490831 7 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 8 O -0.8138053 -0.2076590 0.1532679 -0.2076590 -0.5740213 0.0884892 0.3310667 0.1911414 -2.0013911 9 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 10 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 11 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 12 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 13 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 14 O -1.6613476 -0.7197893 -0.2139648 -0.7197893 -0.8302065 -0.1235326 -0.2116109 -0.1221736 -0.9829121 15 O -1.6613476 0.7197893 0.2139648 0.7197893 -0.8302065 -0.1235326 0.2116109 -0.1221736 -0.9829121 16 O -0.4146360 -0.0000000 0.0000000 0.0000000 -2.0769181 0.2470652 0.0000000 0.2443473 -0.9829121 17 O -0.8138053 0.2076590 -0.1532679 0.2076590 -0.5740213 0.0884892 -0.3310667 0.1911414 -2.0013911 18 O -0.4541293 -0.0000000 -0.0000000 0.0000000 -0.9336973 -0.1769785 0.0000000 -0.3822829 -2.0013911 19 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 20 Na 1.1769999 0.0000000 -0.0000000 0.0000000 1.1769999 0.0000000 0.0000000 0.0000000 1.4853078 21 Na 1.5250375 0.0000000 -0.0000000 0.0000000 1.5250375 0.0000000 0.0000000 0.0000000 1.0047669 22 Rh 0.6584649 0.0000000 -0.0000000 0.0000000 0.6584649 0.0000000 0.0000000 0.0000000 -0.1640619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.64, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 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 1.003 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 10.748 ( 0.000 0.000 0.000) 0.000 10.748 ( 0.000 0.000 0.000) 0.000 12.847 ( 0.000 0.000 0.000) 0.000 14.584 ( 0.000 0.000 0.000) 0.000 16.066 ( 0.000 0.000 0.000) 0.000 16.066 ( 0.000 0.000 0.000) 0.000 18.277 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 24.600 ( 0.000 0.000 0.000) 0.000 24.600 ( 0.000 0.000 0.000) 0.000 24.878 ( 0.000 0.000 0.000) 0.000 24.989 ( 0.000 0.000 0.000) 0.000 24.989 ( 0.000 0.000 0.000) 0.000 25.493 ( 0.000 0.000 0.000) 0.000 40.049 ( 0.000 0.000 0.000) 0.000 40.049 ( 0.000 0.000 0.000) 0.000 40.385 ( 0.000 0.000 0.000) 0.000 40.553 ( 0.000 0.000 0.000) 0.000 40.553 ( 0.000 0.000 0.000) 0.000 42.533 ( 0.000 0.000 0.000) 0.000 43.819 ( 0.000 0.000 0.000) 0.000 43.819 ( 0.000 0.000 0.000) 0.000 44.186 ( 0.000 0.000 0.000) 0.000 44.186 ( 0.000 0.000 0.000) 0.000 44.481 ( 0.000 0.000 0.000) 0.000 45.375 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 17.250 9.959 1.614) 19.984 0.446 ( 14.919 8.614 14.013) 22.207 0.933 ( 35.594 20.550 17.442) 44.648 1.189 ( 14.580 8.418 3.343) 17.165 1.767 ( -5.334 -3.080 1.284) 6.291 1.838 ( 1.279 0.738 -0.734) 1.649 2.010 ( 10.630 6.137 8.247) 14.788 2.229 ( 10.195 5.886 0.101) 11.773 2.274 ( 13.258 7.654 12.329) 19.656 3.517 ( -0.669 -0.386 -1.100) 1.344 3.688 ( -0.230 -0.133 -1.693) 1.714 3.698 ( 3.354 1.936 -1.761) 4.254 4.050 ( -4.341 -2.507 -1.899) 5.361 4.245 ( -2.669 -1.541 0.420) 3.110 4.314 ( 3.440 1.986 -9.486) 10.284 4.591 ( -4.083 -2.358 6.364) 7.921 4.673 ( -6.696 -3.866 1.397) 7.856 4.696 ( -2.693 -1.555 -2.476) 3.975 4.844 ( -1.466 -0.846 5.105) 5.378 4.917 ( -4.627 -2.671 0.865) 5.412 5.027 ( 0.870 0.502 -1.602) 1.891 5.054 ( 0.289 0.167 -4.040) 4.054 5.250 ( 7.782 4.493 -2.018) 9.210 5.371 ( 8.750 5.052 -2.652) 10.446 6.135 ( -2.261 -1.305 -4.508) 5.209 6.193 ( 1.171 0.676 0.474) 1.433 6.409 ( 0.218 0.126 0.423) 0.492 6.526 ( 2.384 1.376 -19.169) 19.365 7.126 ( -12.156 -7.018 22.085) 26.168 7.440 ( -1.290 -0.745 0.279) 1.516 7.739 ( -0.426 -0.246 0.914) 1.038 7.757 ( 0.804 0.464 1.252) 1.559 8.087 ( -0.838 -0.484 -0.420) 1.055 8.104 ( -4.290 -2.477 0.222) 4.958 8.116 ( -2.592 -1.497 -0.901) 3.126 8.311 ( 3.474 2.006 -9.344) 10.169 8.488 ( 1.115 0.644 2.229) 2.574 9.085 ( -3.766 -2.174 -2.536) 5.034 9.264 ( -5.257 -3.035 -1.925) 6.368 10.773 ( 2.420 1.397 -0.426) 2.827 10.959 ( 8.001 4.619 -4.681) 10.357 12.847 ( -1.738 -1.003 1.910) 2.770 14.599 ( 1.004 0.580 0.758) 1.385 16.059 ( -0.366 -0.211 -0.668) 0.791 16.067 ( -0.045 -0.026 0.257) 0.263 18.275 ( -0.047 -0.027 -0.291) 0.296 18.993 ( -0.259 -0.149 -0.123) 0.323 19.054 ( 1.245 0.719 -2.049) 2.503 24.612 ( 1.051 0.607 0.225) 1.234 24.616 ( 0.957 0.553 1.151) 1.596 24.884 ( -2.114 -1.221 3.118) 3.960 24.981 ( -0.521 -0.301 -0.719) 0.938 25.127 ( 2.288 1.321 -1.647) 3.114 25.481 ( -0.993 -0.573 -0.261) 1.176 40.057 ( 0.325 0.187 1.036) 1.101 40.058 ( 1.071 0.618 -0.556) 1.356 40.383 ( -2.131 -1.230 2.537) 3.535 40.545 ( -0.368 -0.213 -0.719) 0.835 41.196 ( 11.895 6.868 -30.269) 33.240 42.528 ( -0.401 -0.232 -0.095) 0.473 43.816 ( 0.297 0.172 -1.054) 1.109 43.821 ( 0.175 0.101 0.118) 0.234 44.190 ( 0.343 0.198 0.103) 0.409 44.280 ( 6.684 3.859 -12.061) 14.319 45.070 ( -31.434 -18.148 77.150) 85.261 45.391 ( -0.451 -0.260 4.039) 4.073 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 11.353 6.555 1.405) 13.185 0.843 ( 12.411 7.165 11.014) 18.075 1.575 ( 16.127 9.311 3.851) 19.016 1.711 ( 0.117 0.067 1.865) 1.870 1.745 ( 29.491 17.027 10.566) 35.655 1.876 ( 3.478 2.008 -0.855) 4.106 2.290 ( 10.006 5.777 5.239) 12.686 2.460 ( 10.960 6.328 0.712) 12.675 2.799 ( 19.984 11.538 21.300) 31.403 3.478 ( -2.292 -1.323 -1.185) 2.900 3.599 ( -3.829 -2.211 -5.711) 7.222 3.852 ( 7.366 4.253 7.826) 11.558 3.863 ( -10.267 -5.928 -4.363) 12.633 4.232 ( 0.577 0.333 1.222) 1.391 4.315 ( -0.957 -0.552 4.266) 4.406 4.500 ( -9.654 -5.574 1.793) 11.290 4.506 ( -4.698 -2.713 -7.701) 9.420 4.610 ( -3.662 -2.114 3.325) 5.379 4.819 ( -4.968 -2.868 -0.960) 5.817 4.872 ( -0.260 -0.150 5.954) 5.962 5.064 ( 3.006 1.736 -1.044) 3.625 5.096 ( 3.594 2.075 2.005) 4.609 5.377 ( 5.633 3.252 -1.702) 6.724 5.520 ( 6.036 3.485 0.356) 6.978 6.007 ( -4.758 -2.747 -8.256) 9.917 6.228 ( 1.576 0.910 0.550) 1.901 6.351 ( -5.371 -3.101 -14.808) 16.054 6.420 ( 0.387 0.223 0.646) 0.785 7.064 ( -5.067 -2.925 7.368) 9.409 7.377 ( -3.722 -2.149 -1.798) 4.659 7.739 ( -0.851 -0.491 1.110) 1.483 7.787 ( 0.427 0.246 1.472) 1.552 7.984 ( -5.821 -3.361 0.755) 6.764 8.071 ( -0.050 -0.029 -1.233) 1.235 8.074 ( -0.567 -0.327 -0.754) 0.999 8.303 ( 0.632 0.365 -2.877) 2.968 8.514 ( 0.601 0.347 -2.203) 2.310 8.916 ( -7.849 -4.532 -4.414) 10.081 9.166 ( -2.733 -1.578 -0.904) 3.282 10.831 ( 3.163 1.826 -0.578) 3.698 11.104 ( 7.141 4.123 -0.614) 8.268 12.821 ( -1.739 -1.004 0.876) 2.190 14.633 ( 1.419 0.819 1.065) 1.954 16.042 ( -0.512 -0.296 -0.936) 1.107 16.069 ( -0.063 -0.036 0.368) 0.375 18.271 ( -0.081 -0.047 -0.426) 0.436 18.985 ( -0.358 -0.207 -0.166) 0.445 19.065 ( 0.766 0.442 -0.428) 0.983 24.646 ( 1.922 1.110 0.282) 2.238 24.656 ( 1.570 0.906 1.888) 2.618 24.857 ( -2.270 -1.311 1.606) 3.074 24.956 ( -0.954 -0.551 -1.281) 1.690 25.175 ( 2.874 1.659 -0.044) 3.318 25.447 ( -1.901 -1.098 -0.496) 2.251 40.077 ( 0.460 0.266 1.522) 1.612 40.083 ( 1.825 1.054 -0.948) 2.311 40.351 ( -2.447 -1.413 1.656) 3.275 40.528 ( -0.520 -0.300 -1.077) 1.233 41.190 ( 4.874 2.814 -13.034) 14.197 42.517 ( -0.556 -0.321 -0.137) 0.657 43.818 ( 0.943 0.545 -1.455) 1.817 43.827 ( 0.251 0.145 0.175) 0.339 44.200 ( 0.477 0.275 0.134) 0.566 44.314 ( 3.778 2.181 -6.878) 8.145 45.077 ( -12.393 -7.155 34.675) 37.511 45.410 ( -0.956 -0.552 3.409) 3.583 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 3.947 2.279 0.782) 4.624 1.130 ( 7.308 4.219 6.483) 10.642 1.732 ( 3.265 1.885 0.648) 3.826 1.829 ( 2.229 1.287 1.561) 3.010 2.064 ( 12.716 7.342 1.303) 14.741 2.281 ( 13.839 7.990 2.367) 16.154 2.538 ( 11.678 6.742 4.257) 14.140 2.693 ( 10.493 6.058 1.385) 12.195 3.348 ( 9.986 5.765 16.913) 20.470 3.382 ( -7.760 -4.480 0.462) 8.972 3.451 ( -0.758 -0.438 -4.538) 4.622 3.606 ( -7.661 -4.423 -5.651) 10.497 4.091 ( 6.448 3.723 7.828) 10.803 4.272 ( 1.397 0.807 1.975) 2.551 4.315 ( -4.685 -2.705 -7.073) 8.905 4.342 ( -5.341 -3.084 -0.041) 6.167 4.360 ( 0.152 0.088 5.344) 5.347 4.585 ( -2.338 -1.350 4.571) 5.309 4.703 ( -4.737 -2.735 -0.791) 5.526 4.918 ( 0.535 0.309 3.057) 3.119 5.113 ( 2.044 1.180 -0.594) 2.434 5.214 ( 3.978 2.297 5.807) 7.404 5.456 ( 2.862 1.652 -0.934) 3.434 5.622 ( 3.563 2.057 -0.305) 4.125 5.822 ( -5.417 -3.127 -6.801) 9.240 6.078 ( -7.831 -4.521 -14.420) 17.020 6.261 ( 1.047 0.604 0.303) 1.246 6.433 ( 0.345 0.199 0.490) 0.632 7.041 ( -1.399 -0.808 2.945) 3.359 7.283 ( -3.159 -1.824 -1.704) 4.026 7.713 ( -1.704 -0.984 -0.128) 1.971 7.773 ( -2.342 -1.352 0.228) 2.714 7.916 ( -1.292 -0.746 1.573) 2.168 8.056 ( -0.505 -0.292 -0.766) 0.963 8.106 ( 4.180 2.413 -1.158) 4.963 8.286 ( -2.299 -1.328 2.486) 3.637 8.447 ( -3.241 -1.871 -6.208) 7.248 8.771 ( -2.746 -1.585 -1.567) 3.537 9.120 ( -1.270 -0.733 -0.459) 1.537 10.884 ( 2.084 1.203 -0.393) 2.439 11.224 ( 4.046 2.336 0.128) 4.673 12.794 ( -1.144 -0.661 0.394) 1.379 14.668 ( 1.003 0.579 0.749) 1.379 16.026 ( -0.358 -0.207 -0.656) 0.775 16.070 ( -0.044 -0.025 0.263) 0.268 18.266 ( -0.068 -0.039 -0.311) 0.321 18.977 ( -0.247 -0.143 -0.111) 0.306 19.076 ( 0.419 0.242 -0.008) 0.483 24.694 ( 2.329 1.345 0.095) 2.691 24.706 ( 1.440 0.832 1.737) 2.405 24.818 ( -2.427 -1.401 0.903) 2.944 24.923 ( -1.006 -0.581 -1.310) 1.751 25.242 ( 3.137 1.811 0.535) 3.662 25.395 ( -2.553 -1.474 -0.652) 3.019 40.098 ( 0.328 0.189 1.128) 1.189 40.114 ( 1.733 1.001 -0.900) 2.194 40.314 ( -2.047 -1.182 1.153) 2.630 40.509 ( -0.368 -0.213 -0.814) 0.919 41.183 ( 1.980 1.143 -5.609) 6.057 42.505 ( -0.384 -0.221 -0.100) 0.454 43.829 ( 0.985 0.569 -1.050) 1.548 43.833 ( 0.180 0.104 0.130) 0.245 44.210 ( 0.332 0.191 0.087) 0.393 44.320 ( 1.011 0.584 -3.242) 3.446 45.128 ( -3.762 -2.172 16.436) 17.001 45.405 ( -1.123 -0.648 0.817) 1.533 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 -0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 -0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.747 ( -0.000 -0.000 -0.000) 0.000 2.869 ( -0.000 -0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 -0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 -0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.313 ( 0.000 0.000 0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 -0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 -0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.239 ( 0.000 0.000 0.000) 0.000 7.690 ( 0.000 0.000 0.000) 0.000 7.741 ( 0.000 0.000 -0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.191 ( -0.000 -0.000 0.000) 0.000 8.236 ( 0.000 0.000 -0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 9.104 ( 0.000 0.000 0.000) 0.000 10.905 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 -0.000) 0.000 12.783 ( 0.000 0.000 0.000) 0.000 14.683 ( 0.000 0.000 0.000) 0.000 16.019 ( 0.000 0.000 0.000) 0.000 16.071 ( 0.000 0.000 -0.000) 0.000 18.264 ( 0.000 0.000 0.000) 0.000 18.974 ( 0.000 0.000 -0.000) 0.000 19.081 ( 0.000 0.000 0.000) 0.000 24.729 ( -0.000 -0.000 0.000) 0.000 24.732 ( 0.000 0.000 -0.000) 0.000 24.785 ( 0.000 0.000 -0.000) 0.000 24.904 ( 0.000 0.000 0.000) 0.000 25.296 ( 0.000 0.000 0.000) 0.000 25.346 ( 0.000 0.000 0.000) 0.000 40.106 ( 0.000 0.000 0.000) 0.000 40.131 ( 0.000 0.000 0.000) 0.000 40.295 ( 0.000 0.000 0.000) 0.000 40.502 ( 0.000 0.000 0.000) 0.000 41.181 ( 0.000 0.000 0.000) 0.000 42.500 ( 0.000 0.000 0.000) 0.000 43.836 ( 0.000 0.000 0.000) 0.000 43.836 ( 0.000 0.000 0.000) 0.000 44.214 ( 0.000 0.000 -0.000) 0.000 44.315 ( 0.000 0.000 0.000) 0.000 45.164 ( 0.000 0.000 0.000) 0.000 45.391 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -0.000 14.386 11.854) 18.641 0.725 ( -0.000 19.838 19.719) 27.971 1.070 ( -0.000 31.248 25.857) 40.559 1.232 ( -0.000 16.459 6.594) 17.731 1.823 ( -0.000 -1.608 4.542) 4.818 1.961 ( -0.000 7.166 6.814) 9.889 2.068 ( -0.000 9.284 14.033) 16.826 2.179 ( -0.000 5.439 3.662) 6.557 2.378 ( -0.000 14.138 13.865) 19.802 3.506 ( 0.000 -1.090 -1.819) 2.121 3.636 ( 0.000 4.799 -8.544) 9.800 3.747 ( -0.000 2.606 7.866) 8.286 4.128 ( -0.000 -0.905 4.197) 4.293 4.209 ( 0.000 6.994 -10.158) 12.333 4.239 ( 0.000 -4.183 -0.115) 4.185 4.593 ( 0.000 -11.728 -5.142) 12.805 4.605 ( 0.000 -9.105 6.188) 11.009 4.725 ( 0.000 -0.765 0.398) 0.862 4.874 ( 0.000 -2.441 -1.544) 2.888 4.875 ( -0.000 -2.101 5.701) 6.075 5.024 ( 0.000 1.024 -1.602) 1.901 5.135 ( -0.000 -1.894 4.043) 4.464 5.197 ( 0.000 13.423 -10.990) 17.348 5.355 ( -0.000 9.989 4.892) 11.122 6.107 ( 0.000 -1.745 -6.272) 6.511 6.173 ( 0.000 0.775 -1.609) 1.785 6.313 ( 0.000 -3.431 -7.027) 7.820 6.463 ( 0.000 4.734 -8.128) 9.406 7.265 ( 0.000 -15.352 9.102) 17.848 7.468 ( -0.000 -3.137 3.558) 4.743 7.733 ( 0.000 -0.485 -0.618) 0.786 7.765 ( -0.000 -0.376 2.841) 2.866 8.080 ( 0.000 -5.866 -1.170) 5.981 8.103 ( -0.000 -0.300 0.483) 0.568 8.116 ( 0.000 -2.778 -0.523) 2.827 8.265 ( 0.000 8.814 -8.213) 12.048 8.456 ( 0.000 -2.093 -1.442) 2.542 9.061 ( 0.000 -6.714 -2.250) 7.081 9.242 ( 0.000 -6.358 -2.491) 6.828 10.783 ( -0.000 3.344 0.313) 3.359 10.918 ( -0.000 12.186 -3.598) 12.706 12.864 ( 0.000 -2.017 1.356) 2.431 14.609 ( -0.000 1.143 1.505) 1.889 16.050 ( 0.000 -0.798 -1.018) 1.293 16.067 ( -0.000 0.067 0.019) 0.070 18.272 ( 0.000 -0.034 -0.568) 0.569 19.008 ( -0.000 0.278 0.971) 1.010 19.028 ( 0.000 1.663 -1.853) 2.490 24.608 ( -0.000 0.302 0.567) 0.643 24.636 ( -0.000 2.097 1.855) 2.800 24.915 ( -0.000 -3.042 2.924) 4.219 24.996 ( -0.000 0.278 0.458) 0.536 25.087 ( 0.000 2.017 -2.521) 3.229 25.478 ( 0.000 -1.155 -0.513) 1.264 40.045 ( 0.000 -0.517 0.071) 0.522 40.084 ( -0.000 2.511 1.357) 2.854 40.414 ( -0.000 -3.302 3.336) 4.693 40.560 ( -0.000 0.403 0.430) 0.589 40.946 ( 0.000 16.663 -21.265) 27.016 42.527 ( 0.000 -0.548 -0.159) 0.571 43.761 ( 0.000 -1.972 -4.414) 4.834 43.833 ( -0.000 1.592 -0.680) 1.732 44.166 ( 0.000 -0.469 -1.709) 1.772 44.240 ( -0.000 6.071 -2.970) 6.759 45.402 ( -0.000 -3.175 6.638) 7.359 45.675 ( -0.000 -43.644 49.695) 66.139 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 6.011 13.620 9.188) 17.495 1.062 ( -0.041 18.956 18.032) 26.163 1.534 ( 8.946 17.589 7.845) 21.236 1.651 ( 13.505 20.334 15.212) 28.762 1.843 ( -3.351 7.104 6.513) 10.203 1.991 ( -8.366 6.238 10.553) 14.841 2.278 ( 5.333 6.214 7.514) 11.114 2.405 ( 8.198 9.640 4.677) 13.492 2.803 ( 15.915 13.951 22.019) 30.541 3.478 ( 0.437 -1.001 -2.885) 3.085 3.560 ( -3.623 -2.103 -6.579) 7.799 3.877 ( 3.398 4.582 10.255) 11.735 4.000 ( -12.863 -0.719 -3.558) 13.365 4.187 ( 3.819 -6.312 1.996) 7.643 4.312 ( 5.150 0.160 0.858) 5.223 4.413 ( -2.211 -11.372 -6.413) 13.242 4.592 ( 0.134 -6.619 5.996) 8.932 4.651 ( -8.580 -2.751 -0.867) 9.052 4.810 ( 0.282 -3.316 0.876) 3.441 4.926 ( 0.273 -0.202 5.628) 5.638 5.052 ( 1.032 4.614 -0.649) 4.772 5.185 ( -3.811 11.282 -3.422) 12.390 5.238 ( 8.336 -2.774 2.408) 9.109 5.520 ( 3.745 8.722 1.459) 9.603 5.986 ( -4.201 -2.135 -8.819) 9.999 6.187 ( 2.224 -0.591 -3.766) 4.413 6.215 ( 0.904 -4.260 -10.723) 11.574 6.423 ( -0.678 1.436 -4.883) 5.135 7.161 ( -4.732 -8.588 5.587) 11.285 7.411 ( -4.438 -2.186 -1.255) 5.103 7.744 ( 1.421 -1.232 0.483) 1.942 7.786 ( 0.087 -0.954 2.638) 2.806 8.005 ( 0.359 -6.119 -1.758) 6.377 8.064 ( -3.224 -2.074 0.014) 3.834 8.090 ( -1.738 0.673 -0.096) 1.866 8.279 ( 1.172 4.145 -4.594) 6.297 8.442 ( 2.865 -2.588 -3.739) 5.375 8.908 ( -4.867 -11.253 -3.956) 12.883 9.160 ( -1.134 -3.557 -2.090) 4.279 10.838 ( 1.522 5.625 -0.070) 5.828 11.050 ( 4.603 8.859 -0.479) 9.995 12.844 ( -1.432 -1.493 0.964) 2.283 14.640 ( 0.585 1.361 1.797) 2.329 16.032 ( 0.004 -0.983 -1.224) 1.570 16.069 ( 0.079 0.037 0.003) 0.088 18.266 ( 0.025 -0.017 -0.684) 0.684 19.000 ( -1.253 0.528 0.352) 1.404 19.049 ( 1.368 0.529 -0.250) 1.488 24.628 ( 1.360 0.402 0.691) 1.577 24.680 ( 0.319 2.782 2.424) 3.704 24.895 ( -1.977 -2.164 2.287) 3.718 24.972 ( -2.340 0.569 -0.662) 2.498 25.128 ( 3.968 1.072 -0.975) 4.224 25.452 ( -0.955 -1.674 -0.748) 2.068 40.051 ( 1.383 -0.455 -0.078) 1.458 40.117 ( -0.927 3.188 1.872) 3.811 40.392 ( -2.338 -2.313 2.612) 4.200 40.545 ( -1.980 1.149 -0.454) 2.334 40.996 ( 8.335 5.889 -13.265) 16.736 42.517 ( -0.265 -0.720 -0.237) 0.803 43.722 ( 3.053 -2.708 -5.624) 6.949 43.837 ( -0.071 1.136 -0.956) 1.486 44.166 ( 2.424 -0.566 -2.210) 3.329 44.280 ( 0.316 6.484 -2.915) 7.116 45.412 ( -3.847 -6.192 12.902) 14.819 45.569 ( -13.005 -15.263 26.303) 33.075 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 2.696 12.607 6.115) 14.269 1.325 ( -6.396 15.824 16.252) 23.568 1.783 ( -1.154 7.743 5.049) 9.316 1.940 ( 0.502 12.228 7.684) 14.451 2.036 ( 2.858 7.443 7.426) 10.896 2.187 ( 12.124 11.726 9.873) 19.544 2.477 ( 6.760 3.167 6.524) 9.914 2.644 ( 7.265 9.568 3.121) 12.412 3.339 ( 13.844 7.152 13.316) 20.497 3.396 ( -4.621 -7.708 -3.343) 9.589 3.467 ( 0.062 2.952 0.967) 3.106 3.715 ( -14.567 -2.340 -4.807) 15.517 4.075 ( 5.550 -0.078 7.174) 9.070 4.194 ( 1.581 -9.770 -1.911) 10.080 4.277 ( 0.904 1.050 0.360) 1.432 4.372 ( 0.865 -1.723 2.222) 2.941 4.462 ( -5.754 -4.882 -1.807) 7.759 4.583 ( -2.633 -2.832 4.079) 5.621 4.795 ( -3.465 0.756 1.205) 3.745 4.966 ( -1.498 -0.439 6.191) 6.384 5.093 ( 1.167 3.227 -1.112) 3.608 5.251 ( 1.448 7.898 -0.355) 8.037 5.355 ( 7.026 -3.076 2.795) 8.163 5.630 ( 1.189 6.132 -1.514) 6.427 5.830 ( -4.152 -0.670 -5.182) 6.674 6.002 ( -4.290 -6.115 -13.877) 15.760 6.226 ( 2.928 0.584 -2.598) 3.958 6.401 ( 1.507 -0.901 -3.127) 3.587 7.081 ( -2.731 -4.464 3.562) 6.330 7.303 ( -3.783 -1.719 -3.112) 5.191 7.732 ( -1.662 -2.173 1.122) 2.957 7.783 ( -0.309 -1.852 -0.360) 1.911 7.957 ( -2.300 -1.025 0.515) 2.570 8.031 ( 2.792 0.116 -1.897) 3.377 8.069 ( -1.127 0.479 -0.329) 1.268 8.305 ( 1.604 1.342 -0.237) 2.105 8.405 ( -0.230 -2.564 -6.435) 6.930 8.707 ( -1.395 -12.653 -1.694) 12.841 9.108 ( -0.219 -2.268 -1.653) 2.815 10.917 ( 0.460 7.782 -0.367) 7.805 11.181 ( 3.961 3.788 0.986) 5.568 12.815 ( -1.639 -0.979 0.708) 2.036 14.675 ( 0.410 1.114 1.472) 1.891 16.015 ( 0.254 -0.919 -0.909) 1.318 16.069 ( 0.044 0.009 -0.154) 0.161 18.262 ( 0.105 0.027 -0.558) 0.568 18.990 ( -0.987 0.454 0.348) 1.141 19.069 ( 0.784 0.184 0.135) 0.817 24.666 ( 2.216 0.523 0.525) 2.337 24.730 ( 0.048 2.764 2.245) 3.561 24.855 ( -2.821 -2.033 1.791) 3.912 24.935 ( -1.857 0.599 -1.116) 2.248 25.199 ( 4.218 1.086 -0.146) 4.358 25.406 ( -1.754 -2.041 -0.914) 2.842 40.076 ( 2.195 -0.265 -0.182) 2.218 40.141 ( -1.687 3.062 1.697) 3.886 40.349 ( -2.750 -2.150 1.894) 3.971 40.525 ( -1.440 1.570 -0.677) 2.235 41.064 ( 7.070 1.347 -7.282) 10.239 42.504 ( -0.198 -0.672 -0.241) 0.741 43.713 ( 5.254 -2.982 -6.007) 8.519 43.835 ( 0.041 0.082 -0.984) 0.988 44.191 ( 3.149 0.434 -2.218) 3.876 44.306 ( -0.848 4.840 -2.292) 5.422 45.386 ( -9.269 -7.430 19.824) 23.111 45.474 ( -6.770 -1.467 5.917) 9.110 ======================= Grid point 13 (9/65) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -4.791 13.314 3.968) 14.696 1.402 ( -12.897 8.355 12.579) 19.858 1.855 ( -3.730 8.959 2.255) 9.963 1.986 ( -6.887 4.030 7.541) 10.979 2.267 ( 1.922 6.817 6.083) 9.336 2.437 ( 1.322 2.894 8.374) 8.958 2.646 ( 8.318 -4.366 1.527) 9.518 2.865 ( 5.860 8.061 2.433) 10.258 3.223 ( -3.359 -6.834 -2.709) 8.082 3.357 ( -9.968 -0.286 -0.898) 10.012 3.475 ( 2.033 -0.422 -1.933) 2.837 3.727 ( -0.762 5.757 3.771) 6.924 4.011 ( 3.257 -10.595 -4.581) 11.994 4.225 ( 2.060 -3.335 5.030) 6.377 4.289 ( -2.796 -3.296 -1.844) 4.699 4.380 ( -0.111 6.285 1.971) 6.588 4.418 ( 1.655 -3.361 -0.004) 3.746 4.524 ( -4.351 -0.195 -0.803) 4.429 4.720 ( -4.715 1.818 -4.495) 6.763 4.969 ( -2.573 -1.429 4.120) 5.063 5.128 ( 0.800 1.517 -0.398) 1.761 5.305 ( -0.239 4.295 -5.039) 6.626 5.436 ( 3.333 -3.842 2.836) 5.824 5.663 ( 1.350 2.299 -2.258) 3.493 5.771 ( -2.891 2.949 -1.017) 4.253 5.878 ( 2.983 -0.462 5.034) 5.870 6.247 ( 2.032 0.220 -2.731) 3.411 6.393 ( 2.563 -2.039 -3.422) 4.737 7.043 ( -1.087 -2.860 1.741) 3.521 7.232 ( -0.333 -0.432 -2.560) 2.618 7.702 ( -1.026 -0.600 0.625) 1.342 7.751 ( -1.067 0.000 0.157) 1.078 7.927 ( -1.669 0.455 -0.372) 1.770 8.054 ( -0.316 0.520 0.287) 0.673 8.111 ( 6.504 3.000 -3.222) 7.854 8.269 ( -5.158 -3.642 -4.321) 7.651 8.360 ( 2.687 0.764 1.020) 2.974 8.634 ( 5.579 -11.789 1.243) 13.101 9.084 ( 0.904 -1.419 -1.144) 2.034 10.974 ( -2.522 8.332 -0.277) 8.710 11.250 ( 1.755 -0.754 1.145) 2.227 12.792 ( -0.979 -0.340 0.410) 1.115 14.692 ( -0.427 0.543 0.727) 1.002 16.010 ( 0.661 -0.699 -0.244) 0.993 16.068 ( 0.035 0.020 -0.422) 0.424 18.261 ( 0.213 0.076 -0.248) 0.336 18.984 ( -0.684 0.505 0.438) 0.957 19.078 ( 0.261 -0.078 0.083) 0.285 24.711 ( 2.193 0.503 0.091) 2.252 24.754 ( -1.582 1.368 0.723) 2.213 24.806 ( -2.427 -1.515 0.991) 3.028 24.916 ( -0.750 1.249 0.133) 1.463 25.270 ( 3.303 0.530 -0.129) 3.347 25.350 ( -1.616 -1.728 -0.719) 2.472 40.107 ( 1.770 0.007 -0.197) 1.781 40.145 ( -2.141 1.938 1.149) 3.108 40.305 ( -1.740 -1.616 0.808) 2.508 40.519 ( -0.921 1.890 0.030) 2.103 41.124 ( 5.363 -0.428 -2.335) 5.865 42.496 ( 0.134 -0.446 -0.157) 0.491 43.728 ( 6.212 -2.889 -5.938) 9.066 43.824 ( 0.211 -1.071 -0.811) 1.360 44.233 ( 2.111 2.964 -1.951) 4.129 44.305 ( -1.079 1.307 -0.432) 1.749 45.292 ( -11.592 -3.025 8.094) 14.458 45.437 ( -2.938 -0.002 4.200) 5.126 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -10.239 12.435 1.399) 16.169 1.298 ( -18.455 3.954 9.154) 20.977 1.839 ( -8.231 5.443 0.904) 9.909 1.943 ( -7.429 0.363 4.185) 8.534 2.236 ( -13.320 -3.070 3.304) 14.063 2.445 ( -10.655 -2.006 7.874) 13.400 2.592 ( -5.361 -8.467 -1.650) 10.156 2.835 ( -11.874 -1.572 0.417) 11.984 3.227 ( 6.787 -0.722 -5.352) 8.673 3.344 ( -1.024 3.581 -5.499) 6.641 3.485 ( -1.911 -2.504 2.494) 4.018 3.625 ( -0.482 6.358 -0.591) 6.404 4.023 ( 5.783 -6.303 -3.342) 9.184 4.154 ( -1.964 -7.013 -8.162) 10.938 4.288 ( 3.517 -2.677 4.007) 5.966 4.367 ( 0.020 -2.120 -0.533) 2.186 4.394 ( -4.143 4.603 -2.862) 6.823 4.496 ( -0.052 2.376 0.550) 2.439 4.697 ( 2.837 2.980 -2.054) 4.599 4.918 ( -3.128 -1.688 -1.741) 3.958 5.132 ( -0.875 0.385 -0.255) 0.990 5.240 ( -3.940 4.123 -7.227) 9.206 5.432 ( 0.139 -6.900 2.606) 7.377 5.705 ( -3.169 3.504 1.279) 4.895 5.829 ( 5.139 3.862 6.687) 9.276 6.082 ( 8.903 2.090 11.894) 15.004 6.246 ( 0.762 -0.269 -2.607) 2.729 6.386 ( 2.894 -1.823 -3.948) 5.223 7.015 ( -0.598 -1.360 -0.602) 1.603 7.250 ( 3.900 0.711 -0.460) 3.991 7.697 ( 0.575 -0.432 0.574) 0.920 7.777 ( 0.292 3.434 1.814) 3.894 7.902 ( -0.515 1.017 -2.051) 2.347 8.063 ( 0.171 0.645 0.725) 0.985 8.127 ( -3.230 -3.430 -4.030) 6.200 8.226 ( 5.730 3.691 -1.578) 6.997 8.431 ( 4.450 -1.229 1.588) 4.882 8.669 ( 7.675 -7.506 3.820) 11.395 9.092 ( 2.052 -0.567 -0.506) 2.188 10.978 ( -5.510 6.607 0.066) 8.603 11.243 ( -1.201 -3.273 0.648) 3.546 12.786 ( 0.148 0.216 0.062) 0.269 14.682 ( -1.438 -0.023 -0.012) 1.438 16.019 ( 0.999 -0.434 0.384) 1.155 16.064 ( 0.087 0.061 -0.631) 0.640 18.265 ( 0.276 0.094 0.051) 0.296 18.985 ( -0.362 0.572 0.483) 0.832 19.078 ( -0.128 -0.284 -0.017) 0.312 24.717 ( -2.891 -1.028 0.044) 3.068 24.723 ( -1.267 0.120 -0.788) 1.497 24.792 ( 1.120 0.483 -0.073) 1.222 24.936 ( 0.255 1.655 1.389) 2.175 25.258 ( -2.058 -2.106 -1.108) 3.146 25.365 ( 3.011 0.763 0.362) 3.127 40.115 ( -1.294 1.885 -1.305) 2.633 40.133 ( -1.154 -1.598 2.023) 2.824 40.289 ( 0.700 -0.155 -0.435) 0.838 40.528 ( -0.542 1.807 0.714) 2.017 41.189 ( 3.948 -1.089 1.991) 4.554 42.498 ( 0.525 -0.167 -0.040) 0.552 43.751 ( 5.643 -2.496 -5.273) 8.117 43.811 ( 0.515 -1.483 -0.639) 1.695 44.250 ( -2.670 3.846 -1.277) 4.853 44.321 ( 2.899 -0.736 1.450) 3.324 45.114 ( -10.998 -1.054 -3.060) 11.464 45.429 ( -2.301 0.487 2.484) 3.421 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -16.157 -0.821 -1.975) 16.298 1.094 ( -24.106 10.666 7.724) 27.468 1.739 ( -8.999 -0.272 1.922) 9.206 1.793 ( -13.388 -2.894 -2.949) 14.011 1.918 ( -17.339 -8.414 -2.081) 19.385 2.167 ( -23.540 -1.021 4.991) 24.085 2.426 ( -12.926 -0.267 3.515) 13.398 2.621 ( -13.759 -2.281 1.639) 14.043 2.843 ( -19.394 -8.795 -19.950) 29.181 3.456 ( 7.582 5.060 -0.238) 9.118 3.532 ( 3.856 -3.556 3.578) 6.349 3.841 ( 3.041 5.412 1.234) 6.330 3.893 ( -1.928 2.564 -3.049) 4.426 4.121 ( 9.314 -5.876 -2.756) 11.352 4.315 ( -1.941 2.231 -0.731) 3.046 4.386 ( 5.520 -1.250 2.212) 6.077 4.438 ( 8.386 -2.752 -4.167) 9.760 4.532 ( 1.635 1.961 3.027) 3.960 4.755 ( 2.094 -0.189 -1.367) 2.507 4.855 ( -0.303 1.504 -2.560) 2.985 5.111 ( -2.387 0.213 0.329) 2.419 5.176 ( -3.662 5.928 -3.466) 7.782 5.367 ( -2.032 -8.741 2.301) 9.264 5.644 ( -7.539 2.159 0.104) 7.843 6.021 ( 5.400 2.774 7.091) 9.335 6.213 ( 0.216 -1.188 -2.614) 2.879 6.322 ( 6.330 -1.581 6.075) 8.915 6.410 ( 5.476 2.346 -0.732) 6.002 6.993 ( 0.215 -0.109 -2.345) 2.357 7.341 ( 5.307 1.228 0.964) 5.532 7.713 ( 1.178 -0.549 -0.023) 1.300 7.796 ( -1.878 0.793 0.089) 2.041 7.934 ( 3.450 4.030 -0.889) 5.379 8.050 ( 0.754 -2.889 -1.366) 3.284 8.080 ( 0.224 0.528 0.625) 0.848 8.323 ( 2.660 3.339 1.411) 4.496 8.472 ( 3.386 -4.476 -1.203) 5.740 8.819 ( 10.893 -0.499 4.302) 11.722 9.128 ( 3.036 0.023 -0.022) 3.037 10.925 ( -6.769 3.035 0.282) 7.423 11.171 ( -4.514 -2.876 0.249) 5.358 12.799 ( 1.110 0.382 -0.222) 1.195 14.651 ( -2.025 -0.251 -0.316) 2.065 16.037 ( 1.063 -0.221 0.585) 1.234 16.062 ( 0.163 0.096 -0.586) 0.616 18.271 ( 0.241 0.058 0.148) 0.288 18.990 ( -0.090 0.475 0.360) 0.603 19.071 ( -0.290 -0.305 0.083) 0.428 24.663 ( -2.466 -0.909 -0.169) 2.633 24.681 ( -2.647 0.026 -0.794) 2.764 24.824 ( 2.062 0.526 -0.380) 2.162 24.966 ( 0.395 1.140 1.116) 1.644 25.195 ( -2.340 -1.597 -0.683) 2.914 25.421 ( 2.768 0.511 0.236) 2.824 40.091 ( -1.955 1.296 -1.046) 2.568 40.110 ( -1.632 -1.643 1.312) 2.661 40.313 ( 2.314 0.472 -0.656) 2.451 40.543 ( -0.230 1.155 0.734) 1.387 41.264 ( 2.982 -0.925 5.054) 5.940 42.508 ( 0.765 0.018 0.034) 0.766 43.770 ( 3.973 -1.588 -3.372) 5.448 43.805 ( 0.815 -0.946 -0.786) 1.476 44.222 ( -2.416 1.022 -0.305) 2.641 44.382 ( 2.052 0.338 3.406) 3.990 44.884 ( -9.760 -0.159 -11.064) 14.754 45.410 ( -1.828 0.398 -0.070) 1.872 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -22.445 0.000 0.000) 22.445 0.792 ( -25.068 0.000 0.000) 25.068 1.361 ( -34.733 0.000 0.000) 34.733 1.444 ( -22.198 0.000 0.000) 22.198 1.752 ( -0.968 0.000 0.000) 0.968 1.933 ( -9.677 0.000 0.000) 9.677 2.194 ( -18.423 0.000 0.000) 18.423 2.369 ( -15.699 0.000 0.000) 15.699 2.426 ( -14.049 0.000 0.000) 14.049 3.518 ( 0.318 -0.000 -0.000) 0.318 3.647 ( 7.393 -0.000 -0.000) 7.393 3.735 ( -4.422 0.000 0.000) 4.422 4.039 ( 3.867 -0.000 -0.000) 3.867 4.193 ( 3.238 -0.000 -0.000) 3.238 4.401 ( 8.227 -0.000 -0.000) 8.227 4.419 ( 0.803 -0.000 -0.000) 0.803 4.528 ( 9.625 -0.000 -0.000) 9.625 4.648 ( 7.223 -0.000 -0.000) 7.223 4.759 ( 2.296 -0.000 -0.000) 2.296 4.872 ( 1.175 -0.000 -0.000) 1.175 5.055 ( -4.208 0.000 0.000) 4.208 5.185 ( -0.389 0.000 0.000) 0.389 5.262 ( -4.672 0.000 0.000) 4.672 5.520 ( -9.275 0.000 0.000) 9.275 6.136 ( 2.965 -0.000 -0.000) 2.965 6.185 ( -0.368 0.000 0.000) 0.368 6.374 ( 2.087 -0.000 -0.000) 2.087 6.566 ( 7.917 -0.000 -0.000) 7.917 6.981 ( 0.177 -0.000 -0.000) 0.177 7.420 ( 2.738 -0.000 -0.000) 2.738 7.723 ( 0.905 -0.000 -0.000) 0.905 7.766 ( -1.656 0.000 0.000) 1.656 8.026 ( 5.599 -0.000 -0.000) 5.599 8.072 ( 3.276 -0.000 -0.000) 3.276 8.090 ( 0.459 -0.000 -0.000) 0.459 8.388 ( 0.804 -0.000 -0.000) 0.804 8.454 ( -0.100 0.000 0.000) 0.100 9.012 ( 9.235 -0.000 -0.000) 9.235 9.190 ( 5.145 -0.000 -0.000) 5.145 10.838 ( -5.535 0.000 0.000) 5.535 11.068 ( -6.573 0.000 0.000) 6.573 12.820 ( 1.371 -0.000 -0.000) 1.371 14.616 ( -1.844 0.000 0.000) 1.844 16.054 ( 0.792 -0.000 -0.000) 0.792 16.062 ( 0.198 -0.000 -0.000) 0.198 18.275 ( 0.140 -0.000 -0.000) 0.140 18.994 ( 0.073 -0.000 -0.000) 0.073 19.067 ( -0.210 0.000 0.000) 0.210 24.625 ( -1.640 0.000 0.000) 1.640 24.638 ( -2.237 0.000 0.000) 2.237 24.853 ( 1.516 -0.000 -0.000) 1.516 24.982 ( 0.355 -0.000 -0.000) 0.355 25.152 ( -1.806 0.000 0.000) 1.806 25.461 ( 1.949 -0.000 -0.000) 1.949 40.066 ( -1.218 0.000 0.000) 1.218 40.080 ( -1.707 0.000 0.000) 1.707 40.348 ( 2.123 -0.000 -0.000) 2.123 40.550 ( 0.023 -0.000 -0.000) 0.023 41.338 ( 2.697 -0.000 -0.000) 2.697 42.521 ( 0.714 -0.000 -0.000) 0.714 43.796 ( 2.105 -0.000 -0.000) 2.105 43.807 ( 0.629 -0.000 -0.000) 0.629 44.196 ( -1.098 0.000 0.000) 1.098 44.445 ( 2.001 -0.000 -0.000) 2.001 44.642 ( -10.083 0.000 0.000) 10.083 45.386 ( -1.008 0.000 0.000) 1.008 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.000 14.415 10.900) 18.072 1.319 ( -0.000 14.507 12.432) 19.105 1.736 ( -0.000 22.041 9.520) 24.009 1.868 ( -0.000 19.641 7.106) 20.887 2.017 ( -0.000 8.627 10.825) 13.842 2.282 ( -0.000 9.411 15.615) 18.232 2.367 ( -0.000 6.273 4.615) 7.787 2.484 ( -0.000 10.880 11.791) 16.043 2.986 ( -0.000 14.902 23.081) 27.474 3.418 ( 0.000 -4.406 -2.134) 4.895 3.529 ( 0.000 -0.398 -8.417) 8.426 4.001 ( -0.000 6.217 11.344) 12.936 4.053 ( 0.000 -14.553 0.878) 14.580 4.093 ( 0.000 -3.685 -4.906) 6.135 4.246 ( -0.000 -0.187 4.153) 4.157 4.297 ( 0.000 -5.867 -4.825) 7.596 4.609 ( -0.000 -3.675 6.666) 7.612 4.722 ( 0.000 -7.334 -4.177) 8.440 4.724 ( -0.000 -1.016 2.122) 2.353 4.990 ( -0.000 1.985 8.298) 8.532 5.091 ( -0.000 4.735 0.101) 4.736 5.186 ( -0.000 -0.049 3.523) 3.523 5.276 ( -0.000 9.829 -4.254) 10.710 5.583 ( -0.000 6.691 2.352) 7.092 5.929 ( 0.000 -1.068 -9.937) 9.994 6.061 ( 0.000 -5.840 -11.708) 13.084 6.141 ( 0.000 0.532 -3.894) 3.930 6.384 ( 0.000 -0.233 -6.314) 6.318 7.151 ( 0.000 -8.400 3.747) 9.198 7.408 ( 0.000 -3.013 -4.674) 5.562 7.704 ( 0.000 -0.934 -1.191) 1.513 7.820 ( -0.000 -1.341 5.837) 5.989 7.905 ( 0.000 -9.061 -1.788) 9.236 8.071 ( 0.000 -2.445 1.427) 2.831 8.126 ( -0.000 0.595 1.372) 1.496 8.249 ( 0.000 2.782 -7.308) 7.819 8.347 ( 0.000 -4.445 -4.439) 6.283 8.805 ( 0.000 -11.744 -4.571) 12.603 9.114 ( 0.000 -3.454 -2.517) 4.274 10.866 ( -0.000 4.493 0.558) 4.528 11.124 ( -0.000 12.267 0.423) 12.274 12.849 ( 0.000 -1.407 0.753) 1.596 14.666 ( -0.000 1.557 2.075) 2.594 16.009 ( 0.000 -1.268 -1.442) 1.920 16.069 ( -0.000 0.095 0.027) 0.099 18.259 ( 0.000 0.012 -0.775) 0.775 19.027 ( 0.000 0.624 -0.751) 0.976 19.036 ( -0.000 0.461 1.413) 1.486 24.627 ( -0.000 0.426 0.787) 0.894 24.729 ( -0.000 3.479 2.769) 4.446 24.909 ( -0.000 -1.929 1.927) 2.727 25.012 ( -0.000 0.405 0.663) 0.777 25.078 ( 0.000 0.965 -1.782) 2.027 25.435 ( 0.000 -2.138 -0.952) 2.340 40.035 ( 0.000 -0.654 0.139) 0.669 40.178 ( -0.000 4.252 2.040) 4.716 40.416 ( -0.000 -2.122 3.129) 3.781 40.579 ( -0.000 0.556 0.716) 0.906 40.868 ( 0.000 5.026 -11.415) 12.472 42.508 ( 0.000 -0.956 -0.329) 1.011 43.617 ( 0.000 -3.010 -6.536) 7.196 43.834 ( 0.000 0.319 -1.284) 1.323 44.118 ( 0.000 -0.656 -2.528) 2.612 44.326 ( -0.000 7.610 -2.257) 7.937 45.483 ( -0.000 -3.225 9.698) 10.220 45.723 ( -0.000 -16.517 20.854) 26.603 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 1.474 12.231 9.239) 15.399 1.585 ( 5.583 13.766 8.385) 17.058 1.978 ( -4.265 10.003 3.463) 11.413 2.067 ( 5.636 17.605 7.760) 20.047 2.177 ( -3.957 11.685 7.611) 14.495 2.424 ( -6.577 8.310 16.786) 19.852 2.493 ( 2.604 5.077 6.703) 8.803 2.694 ( 3.011 10.392 6.900) 12.833 3.282 ( 2.525 -2.769 -0.149) 3.750 3.401 ( -1.412 -0.071 2.653) 3.006 3.492 ( 5.355 4.915 7.861) 10.706 3.859 ( -9.024 -7.078 -3.312) 11.937 3.977 ( -0.815 -11.653 0.655) 11.700 4.172 ( 1.956 3.756 7.285) 8.427 4.258 ( 3.855 2.092 -0.378) 4.402 4.327 ( 3.528 -1.761 3.119) 5.028 4.506 ( -9.059 -6.225 -0.494) 11.003 4.628 ( -1.266 -1.895 1.526) 2.743 4.815 ( 3.715 -1.509 3.913) 5.603 5.059 ( -2.993 2.079 6.574) 7.517 5.119 ( -0.599 2.958 -0.107) 3.019 5.234 ( 2.677 1.339 -0.807) 3.100 5.342 ( 0.762 6.532 1.907) 6.847 5.623 ( 1.381 1.027 -5.729) 5.982 5.852 ( -1.550 3.485 -2.996) 4.850 5.893 ( -2.048 -5.316 -10.298) 11.769 6.141 ( 3.659 0.328 -4.873) 6.103 6.327 ( 0.986 -1.971 -5.985) 6.378 7.099 ( -1.739 -6.381 4.093) 7.778 7.299 ( -2.843 -2.201 -7.284) 8.123 7.707 ( 2.018 -1.302 -1.561) 2.864 7.780 ( -2.173 -4.692 0.632) 5.209 7.906 ( 3.844 -2.367 3.250) 5.562 8.053 ( -1.562 -1.719 2.045) 3.095 8.104 ( -3.195 1.085 -0.663) 3.439 8.229 ( 4.324 -4.572 -4.530) 7.754 8.300 ( 2.443 -1.229 -5.105) 5.791 8.633 ( -4.394 -9.494 -2.998) 10.883 9.066 ( 0.262 -2.762 -2.241) 3.567 10.942 ( 3.434 4.987 0.160) 6.057 11.229 ( -0.783 8.871 1.341) 9.006 12.835 ( -1.143 -0.966 0.662) 1.637 14.697 ( 0.010 1.306 1.748) 2.182 15.989 ( 0.479 -1.207 -1.211) 1.776 16.069 ( -0.086 0.081 -0.045) 0.127 18.255 ( 0.149 0.052 -0.644) 0.663 19.015 ( -1.088 0.525 0.096) 1.212 19.061 ( 0.796 0.270 0.706) 1.098 24.648 ( 1.264 0.404 0.644) 1.475 24.782 ( -0.296 3.347 2.246) 4.041 24.895 ( -2.064 -1.820 2.445) 3.681 24.974 ( -3.235 0.925 -0.786) 3.455 25.130 ( 4.882 0.575 -0.650) 4.959 25.398 ( -0.891 -2.349 -1.051) 2.723 40.042 ( 1.418 -0.515 0.094) 1.511 40.221 ( -1.616 4.234 1.719) 4.847 40.398 ( -3.401 -1.997 3.199) 5.078 40.565 ( -2.102 1.627 -0.328) 2.678 40.889 ( 7.855 1.136 -7.527) 10.938 42.496 ( -0.053 -0.905 -0.330) 0.965 43.561 ( 3.192 -2.964 -6.311) 7.668 43.823 ( -0.085 -0.427 -1.208) 1.283 44.115 ( 2.926 -0.370 -2.430) 3.821 44.365 ( -1.266 6.486 -1.987) 6.900 45.521 ( -2.028 -2.423 9.260) 9.784 45.675 ( -8.604 -8.673 13.313) 18.069 ======================= Grid point 21 (15/65) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.890 8.359 5.968) 10.309 1.806 ( -6.164 16.380 5.044) 18.214 2.022 ( 0.476 6.574 2.934) 7.215 2.193 ( -9.590 4.512 6.409) 12.385 2.349 ( 3.918 8.398 5.906) 10.989 2.539 ( -1.243 1.351 6.902) 7.142 2.603 ( -0.465 4.241 11.744) 12.495 2.900 ( 4.413 11.717 4.629) 13.349 3.166 ( -2.663 -8.459 -4.405) 9.902 3.403 ( 1.279 0.426 -0.767) 1.551 3.523 ( -7.743 -6.655 -0.575) 10.227 3.793 ( 2.173 0.115 3.231) 3.895 3.869 ( -3.255 -4.786 0.123) 5.789 4.234 ( -0.531 -2.524 2.598) 3.661 4.313 ( -7.462 -2.744 1.764) 8.144 4.361 ( 2.441 -0.663 0.311) 2.548 4.428 ( 4.253 5.273 2.596) 7.254 4.588 ( -2.320 -0.645 0.147) 2.412 4.763 ( -7.661 -2.087 -6.765) 10.431 5.045 ( -4.391 -2.240 5.036) 7.047 5.137 ( 0.219 2.460 -0.250) 2.482 5.272 ( 2.059 2.925 -5.833) 6.843 5.415 ( 0.689 0.393 2.809) 2.919 5.614 ( 4.279 1.027 -3.281) 5.489 5.811 ( 0.687 2.052 -0.066) 2.165 5.893 ( 1.456 1.784 5.728) 6.173 6.167 ( 4.214 0.582 -5.034) 6.591 6.282 ( 2.648 -3.335 -5.971) 7.334 7.057 ( -1.570 -4.638 4.253) 6.485 7.191 ( -0.686 -1.065 -6.960) 7.075 7.699 ( 0.281 -1.383 -0.733) 1.590 7.764 ( 1.586 1.478 0.526) 2.231 7.959 ( -0.098 -0.227 1.272) 1.296 8.044 ( 0.540 2.138 0.527) 2.267 8.071 ( -0.387 -0.569 -0.308) 0.754 8.205 ( 4.103 -8.685 -3.773) 10.320 8.283 ( 1.265 -0.548 -5.782) 5.944 8.506 ( 0.042 -7.007 2.816) 7.552 9.040 ( 1.176 -1.792 -1.527) 2.632 11.048 ( 3.222 6.172 -0.583) 6.987 11.268 ( -2.770 2.783 1.777) 4.310 12.812 ( -1.410 -0.443 0.487) 1.556 14.714 ( -0.573 0.755 1.014) 1.388 15.984 ( 1.066 -0.913 -0.643) 1.544 16.067 ( -0.197 0.075 -0.197) 0.289 18.255 ( 0.332 0.082 -0.355) 0.493 19.006 ( -0.885 0.520 0.330) 1.078 19.075 ( 0.303 -0.003 0.325) 0.444 24.682 ( 2.031 0.347 0.299) 2.082 24.806 ( -1.614 2.365 0.382) 2.888 24.848 ( -3.797 -2.131 2.081) 4.826 24.948 ( -1.139 1.826 0.103) 2.154 25.207 ( 4.645 0.206 -0.393) 4.666 25.350 ( -1.401 -1.997 -0.877) 2.592 40.069 ( 2.307 -0.314 0.057) 2.329 40.230 ( -3.312 3.804 0.994) 5.141 40.336 ( -3.741 -2.648 1.658) 4.874 40.557 ( -1.160 2.316 0.036) 2.591 40.979 ( 8.802 -0.765 -3.459) 9.488 42.487 ( 0.158 -0.611 -0.228) 0.671 43.555 ( 5.380 -2.512 -5.420) 8.040 43.805 ( -0.117 -1.001 -0.915) 1.361 44.160 ( 4.923 0.326 -1.878) 5.279 44.367 ( -2.810 3.981 -1.116) 4.999 45.529 ( -5.421 -3.690 9.758) 11.757 45.536 ( -10.728 -0.833 3.609) 11.349 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -5.656 3.563 1.926) 6.956 1.793 ( -16.625 15.630 5.129) 23.388 2.047 ( -8.309 -3.163 0.823) 8.929 2.091 ( -11.120 5.223 2.687) 12.576 2.440 ( 5.046 -6.695 2.254) 8.681 2.505 ( -11.337 -0.089 2.590) 11.630 2.709 ( -4.992 4.238 11.153) 12.933 3.019 ( -7.428 1.230 2.086) 7.813 3.079 ( 3.898 0.583 -4.321) 5.849 3.353 ( 0.532 -1.028 -1.853) 2.185 3.504 ( 2.191 1.605 2.502) 3.693 3.722 ( -8.008 1.154 -2.477) 8.461 3.820 ( 4.323 -6.527 -1.280) 7.933 4.091 ( -5.465 -5.246 -6.590) 10.041 4.252 ( -1.852 -2.691 3.222) 4.589 4.385 ( -3.549 0.447 1.055) 3.729 4.500 ( -4.321 4.600 -1.006) 6.390 4.550 ( -3.006 0.420 -4.236) 5.211 4.620 ( 5.723 -0.867 -0.035) 5.788 4.968 ( -5.952 -1.696 0.875) 6.251 5.148 ( -0.799 1.134 -0.609) 1.515 5.241 ( 0.162 1.442 -6.179) 6.347 5.424 ( -1.313 -1.730 2.266) 3.139 5.760 ( 5.923 4.052 5.380) 8.969 5.837 ( 0.116 1.274 0.634) 1.428 6.054 ( 7.570 1.424 9.232) 12.023 6.194 ( 2.637 0.576 -3.264) 4.235 6.253 ( 4.599 -3.384 -6.455) 8.618 7.028 ( -2.099 -1.750 1.957) 3.361 7.164 ( 4.303 -0.541 -3.391) 5.505 7.693 ( 0.383 -0.470 0.151) 0.625 7.843 ( 0.431 5.074 4.307) 6.670 7.925 ( -2.538 1.427 -1.434) 3.246 8.050 ( -0.038 -2.814 -3.432) 4.438 8.101 ( -0.178 0.444 -2.498) 2.543 8.159 ( 4.467 1.228 -0.094) 4.633 8.280 ( 7.358 -7.342 -1.863) 10.560 8.545 ( 5.503 -2.751 3.693) 7.176 9.046 ( 2.160 -0.706 -0.619) 2.356 11.126 ( -1.865 8.349 -1.114) 8.627 11.227 ( -2.407 -4.538 1.704) 5.413 12.794 ( -0.826 -0.048 0.198) 0.851 14.708 ( -1.424 0.213 0.293) 1.470 15.995 ( 1.489 -0.475 -0.103) 1.566 16.062 ( -0.197 0.070 -0.249) 0.325 18.260 ( 0.437 0.066 -0.082) 0.449 19.002 ( -0.619 0.408 0.319) 0.807 19.077 ( -0.059 -0.149 0.042) 0.166 24.717 ( 1.615 0.180 -0.063) 1.626 24.770 ( -4.235 0.150 -0.012) 4.237 24.799 ( -1.633 -0.465 0.342) 1.732 24.961 ( -0.190 1.527 0.939) 1.803 25.249 ( 0.599 -1.079 -0.800) 1.470 25.328 ( 1.608 -0.178 -0.007) 1.618 40.104 ( 2.001 -0.100 0.003) 2.003 40.198 ( -4.707 1.644 0.601) 5.022 40.284 ( -1.012 -1.334 0.188) 1.685 40.562 ( -0.917 1.579 0.384) 1.866 41.088 ( 7.921 -0.828 -0.464) 7.978 42.487 ( 0.488 -0.245 -0.088) 0.553 43.591 ( 6.237 -1.577 -3.589) 7.367 43.790 ( 0.123 -0.878 -0.476) 1.006 44.239 ( 5.680 0.931 -1.071) 5.854 44.333 ( -3.744 1.249 -0.029) 3.947 45.326 ( -15.413 -1.130 1.725) 15.550 45.507 ( -3.880 0.000 2.718) 4.737 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -11.546 0.000 0.000) 11.546 1.594 ( -24.302 0.000 0.000) 24.302 1.877 ( -6.631 0.000 0.000) 6.631 1.937 ( -12.189 0.000 0.000) 12.189 2.214 ( -22.029 0.000 0.000) 22.029 2.424 ( -7.273 0.000 0.000) 7.273 2.685 ( -9.303 0.000 0.000) 9.303 2.865 ( -14.494 0.000 0.000) 14.494 2.970 ( -15.098 0.000 0.000) 15.098 3.329 ( 5.032 -0.000 -0.000) 5.032 3.539 ( -0.832 0.000 0.000) 0.832 3.827 ( 13.781 -0.000 -0.000) 13.781 3.849 ( 7.125 -0.000 -0.000) 7.125 3.930 ( -6.407 0.000 0.000) 6.407 4.268 ( 5.013 -0.000 -0.000) 5.013 4.337 ( -0.544 0.000 0.000) 0.544 4.427 ( -5.546 0.000 0.000) 5.546 4.542 ( 0.669 -0.000 -0.000) 0.669 4.714 ( 3.943 -0.000 -0.000) 3.943 4.874 ( -3.833 0.000 0.000) 3.833 5.137 ( -0.767 0.000 0.000) 0.767 5.219 ( -1.136 0.000 0.000) 1.136 5.385 ( -3.181 0.000 0.000) 3.181 5.760 ( -5.533 0.000 0.000) 5.533 5.967 ( 7.979 -0.000 -0.000) 7.979 6.184 ( 0.996 -0.000 -0.000) 0.996 6.266 ( 4.687 -0.000 -0.000) 4.687 6.279 ( 9.074 -0.000 -0.000) 9.074 6.997 ( -1.501 0.000 0.000) 1.501 7.246 ( 6.971 -0.000 -0.000) 6.971 7.701 ( 0.555 -0.000 -0.000) 0.555 7.847 ( -3.275 0.000 0.000) 3.275 7.946 ( -1.255 0.000 0.000) 1.255 7.986 ( 2.349 -0.000 -0.000) 2.349 8.086 ( -0.384 0.000 0.000) 0.384 8.287 ( 6.023 -0.000 -0.000) 6.023 8.343 ( 7.118 -0.000 -0.000) 7.118 8.667 ( 9.369 -0.000 -0.000) 9.369 9.080 ( 2.778 -0.000 -0.000) 2.778 11.069 ( -8.443 0.000 0.000) 8.443 11.196 ( -0.493 0.000 0.000) 0.493 12.790 ( 0.191 -0.000 -0.000) 0.191 14.682 ( -2.032 0.000 0.000) 2.032 16.017 ( 1.513 -0.000 -0.000) 1.513 16.059 ( -0.058 0.000 0.000) 0.058 18.267 ( 0.393 -0.000 -0.000) 0.393 18.998 ( -0.349 0.000 0.000) 0.349 19.074 ( -0.200 0.000 0.000) 0.200 24.707 ( -3.574 0.000 0.000) 3.574 24.716 ( -1.779 0.000 0.000) 1.779 24.796 ( 1.342 -0.000 -0.000) 1.342 24.973 ( 0.128 -0.000 -0.000) 0.128 25.219 ( -2.074 0.000 0.000) 2.074 25.375 ( 3.318 -0.000 -0.000) 3.318 40.121 ( 0.031 -0.000 -0.000) 0.031 40.138 ( -3.616 0.000 0.000) 3.616 40.282 ( 1.181 -0.000 -0.000) 1.181 40.559 ( -0.630 0.000 0.000) 0.630 41.198 ( 6.366 -0.000 -0.000) 6.366 42.496 ( 0.741 -0.000 -0.000) 0.741 43.663 ( 5.863 -0.000 -0.000) 5.863 43.788 ( 0.458 -0.000 -0.000) 0.458 44.277 ( -3.774 0.000 0.000) 3.774 44.329 ( 5.300 -0.000 -0.000) 5.300 45.072 ( -16.090 0.000 0.000) 16.090 45.458 ( -3.530 0.000 0.000) 3.530 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.000 9.388 8.167) 12.443 1.676 ( -0.000 8.604 5.541) 10.234 2.072 ( -0.000 5.900 -2.379) 6.362 2.270 ( -0.000 18.560 8.089) 20.246 2.441 ( -0.000 13.790 12.483) 18.600 2.520 ( -0.000 3.935 2.012) 4.420 2.657 ( -0.000 2.472 6.797) 7.232 2.816 ( -0.000 8.091 4.693) 9.353 3.208 ( 0.000 -6.512 -3.432) 7.361 3.439 ( -0.000 2.369 -0.933) 2.546 3.547 ( -0.000 -6.559 8.261) 10.548 3.839 ( -0.000 -2.522 12.242) 12.499 3.981 ( 0.000 -2.256 -1.154) 2.534 4.167 ( 0.000 0.493 -5.143) 5.167 4.278 ( -0.000 6.185 5.586) 8.334 4.316 ( -0.000 -4.101 5.233) 6.648 4.582 ( 0.000 -1.362 0.316) 1.398 4.625 ( 0.000 -2.833 2.145) 3.553 4.791 ( -0.000 -1.245 7.877) 7.975 5.119 ( 0.000 0.554 -3.255) 3.302 5.188 ( -0.000 4.941 5.031) 7.052 5.242 ( -0.000 0.919 2.979) 3.117 5.419 ( -0.000 6.329 2.708) 6.885 5.494 ( 0.000 -5.382 -13.436) 14.473 5.795 ( 0.000 -3.238 -7.226) 7.918 5.896 ( -0.000 5.623 -0.021) 5.624 6.069 ( 0.000 0.387 -4.536) 4.552 6.242 ( 0.000 -2.779 -6.797) 7.343 7.087 ( 0.000 -7.501 4.720) 8.862 7.232 ( 0.000 0.023 -9.850) 9.850 7.663 ( 0.000 -1.413 -1.038) 1.753 7.733 ( 0.000 -5.893 -1.261) 6.026 7.921 ( -0.000 -0.835 8.291) 8.333 8.001 ( 0.000 -8.836 -2.631) 9.219 8.129 ( 0.000 -0.435 -1.676) 1.731 8.163 ( -0.000 0.589 1.376) 1.496 8.230 ( 0.000 1.032 -5.875) 5.965 8.578 ( 0.000 -5.481 -3.392) 6.446 9.021 ( 0.000 -2.303 -1.960) 3.024 10.947 ( -0.000 3.047 0.479) 3.085 11.332 ( -0.000 7.957 1.144) 8.039 12.841 ( 0.000 -0.671 0.503) 0.838 14.722 ( -0.000 1.060 1.427) 1.777 15.964 ( 0.000 -1.013 -1.040) 1.451 16.071 ( -0.000 0.068 0.020) 0.071 18.249 ( 0.000 0.057 -0.519) 0.522 19.026 ( 0.000 0.231 -0.304) 0.382 19.066 ( -0.000 0.379 1.035) 1.102 24.646 ( -0.000 0.300 0.546) 0.623 24.826 ( -0.000 2.332 1.168) 2.608 24.927 ( -0.000 -0.191 3.306) 3.312 25.029 ( -0.000 0.295 0.480) 0.563 25.059 ( 0.000 0.381 -2.167) 2.200 25.376 ( 0.000 -2.194 -0.974) 2.401 40.027 ( 0.000 -0.412 0.124) 0.430 40.278 ( -0.000 3.013 0.923) 3.151 40.463 ( -0.000 0.248 5.318) 5.324 40.600 ( -0.000 0.400 0.611) 0.730 40.747 ( 0.000 0.145 -8.442) 8.444 42.486 ( 0.000 -0.801 -0.304) 0.857 43.464 ( 0.000 -2.313 -4.894) 5.413 43.811 ( 0.000 -0.427 -0.950) 1.042 44.068 ( 0.000 -0.456 -1.845) 1.901 44.415 ( -0.000 5.197 -1.670) 5.459 45.589 ( -0.000 -1.366 7.027) 7.158 45.765 ( -0.000 -6.530 8.821) 10.975 ======================= Grid point 29 (19/65) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -0.412 4.513 4.397) 6.314 1.869 ( 11.182 6.351 2.833) 13.168 2.076 ( -2.877 4.017 -1.082) 5.058 2.419 ( -7.503 4.074 3.154) 9.101 2.482 ( -7.361 5.177 2.230) 9.271 2.668 ( -0.266 6.192 6.457) 8.950 2.716 ( 3.822 6.845 7.816) 11.070 2.928 ( 4.960 2.090 -2.236) 5.829 3.114 ( -0.836 -3.131 -2.377) 4.019 3.419 ( -4.138 -6.752 0.262) 7.923 3.472 ( -0.633 -4.550 1.555) 4.850 3.864 ( -8.094 -0.435 0.368) 8.114 3.957 ( -2.592 1.090 6.249) 6.853 4.226 ( 4.921 4.152 -0.153) 6.440 4.311 ( 0.375 -3.397 2.570) 4.276 4.385 ( 1.912 0.582 0.679) 2.110 4.520 ( -7.338 2.317 6.298) 9.944 4.610 ( -0.918 -0.550 0.247) 1.098 4.801 ( -6.091 -2.718 -2.398) 7.088 5.102 ( 1.423 -1.172 1.322) 2.268 5.184 ( -6.033 0.155 -0.436) 6.051 5.249 ( -1.314 3.687 -3.774) 5.437 5.391 ( 3.821 -3.014 -2.226) 5.352 5.529 ( 4.861 3.062 1.195) 5.868 5.779 ( 4.944 -0.013 0.056) 4.944 5.939 ( -0.221 2.536 1.677) 3.048 6.070 ( 2.969 0.919 -3.313) 4.543 6.172 ( 1.168 -2.805 -5.511) 6.293 7.055 ( 0.528 -5.853 3.173) 6.679 7.153 ( -2.522 1.474 -6.015) 6.687 7.669 ( 1.673 -0.365 -0.719) 1.857 7.713 ( 4.335 -0.476 -0.780) 4.431 7.937 ( 4.576 -7.738 -2.057) 9.222 7.991 ( 0.231 -0.625 7.393) 7.423 8.085 ( -2.673 0.746 -4.232) 5.061 8.154 ( -1.892 0.203 2.770) 3.361 8.224 ( 1.129 0.531 -5.069) 5.220 8.495 ( -1.970 -2.876 -0.662) 3.549 8.998 ( 0.811 -1.199 -1.042) 1.783 11.009 ( 4.278 1.861 0.101) 4.666 11.371 ( -3.152 3.741 0.788) 4.955 12.832 ( -1.003 -0.288 0.287) 1.082 14.736 ( -0.384 0.525 0.708) 0.962 15.956 ( 0.739 -0.564 -0.518) 1.064 16.070 ( -0.199 0.040 -0.019) 0.204 18.248 ( 0.251 0.044 -0.252) 0.358 19.022 ( -0.470 0.178 -0.030) 0.503 19.076 ( 0.075 0.136 0.445) 0.472 24.661 ( 1.162 0.168 0.258) 1.202 24.840 ( -0.717 0.833 0.104) 1.105 24.926 ( -4.548 -0.352 2.682) 5.292 24.981 ( -1.459 1.224 -0.746) 2.045 25.124 ( 5.426 -0.059 -0.539) 5.453 25.345 ( -0.785 -1.354 -0.597) 1.675 40.037 ( 1.433 -0.205 0.065) 1.449 40.296 ( -0.866 1.752 0.230) 1.968 40.432 ( -7.939 -0.447 2.685) 8.393 40.591 ( -0.833 1.436 -0.089) 1.662 40.791 ( 10.007 -0.937 -3.360) 10.598 42.478 ( 0.099 -0.426 -0.165) 0.467 43.438 ( 2.807 -1.324 -2.808) 4.185 43.797 ( -0.434 -0.414 -0.521) 0.795 44.080 ( 3.313 -0.128 -1.014) 3.467 44.426 ( -1.705 2.612 -0.855) 3.234 45.610 ( -2.017 -0.457 3.685) 4.226 45.716 ( -7.419 -2.801 4.138) 8.945 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -2.636 0.000 0.000) 2.636 2.041 ( -4.059 0.000 0.000) 4.059 2.159 ( 17.325 -0.000 -0.000) 17.325 2.231 ( -15.617 0.000 0.000) 15.617 2.343 ( -11.966 0.000 0.000) 11.966 2.760 ( -8.368 0.000 0.000) 8.368 2.818 ( -1.189 0.000 0.000) 1.189 2.920 ( 6.087 -0.000 -0.000) 6.087 3.210 ( 8.675 -0.000 -0.000) 8.675 3.248 ( -8.254 0.000 0.000) 8.254 3.474 ( 1.606 -0.000 -0.000) 1.606 3.763 ( -3.755 0.000 0.000) 3.755 3.895 ( -8.247 0.000 0.000) 8.247 4.160 ( -9.403 0.000 0.000) 9.403 4.333 ( -4.959 0.000 0.000) 4.959 4.425 ( 7.494 -0.000 -0.000) 7.494 4.545 ( 2.383 -0.000 -0.000) 2.383 4.566 ( -12.107 0.000 0.000) 12.107 4.590 ( -3.501 0.000 0.000) 3.501 5.074 ( -6.715 0.000 0.000) 6.715 5.158 ( 1.662 -0.000 -0.000) 1.662 5.204 ( -0.861 0.000 0.000) 0.861 5.435 ( 1.378 -0.000 -0.000) 1.378 5.665 ( 9.378 -0.000 -0.000) 9.378 5.854 ( 0.856 -0.000 -0.000) 0.856 6.001 ( 6.111 -0.000 -0.000) 6.111 6.112 ( 4.163 -0.000 -0.000) 4.163 6.152 ( 1.718 -0.000 -0.000) 1.718 7.076 ( 3.321 -0.000 -0.000) 3.321 7.080 ( -3.570 0.000 0.000) 3.570 7.679 ( 0.820 -0.000 -0.000) 0.820 7.840 ( 8.240 -0.000 -0.000) 8.240 7.963 ( 3.941 -0.000 -0.000) 3.941 7.974 ( -3.866 0.000 0.000) 3.866 8.079 ( 2.762 -0.000 -0.000) 2.762 8.156 ( -2.372 0.000 0.000) 2.372 8.166 ( -0.336 0.000 0.000) 0.336 8.486 ( 2.340 -0.000 -0.000) 2.340 9.008 ( 1.689 -0.000 -0.000) 1.689 11.100 ( 5.481 -0.000 -0.000) 5.481 11.315 ( -6.242 0.000 0.000) 6.242 12.812 ( -1.314 0.000 0.000) 1.314 14.731 ( -0.974 0.000 0.000) 0.974 15.968 ( 1.342 -0.000 -0.000) 1.342 16.066 ( -0.304 0.000 0.000) 0.304 18.253 ( 0.436 -0.000 -0.000) 0.436 19.014 ( -0.593 0.000 0.000) 0.593 19.078 ( -0.064 0.000 0.000) 0.064 24.688 ( 1.910 -0.000 -0.000) 1.910 24.825 ( -1.553 0.000 0.000) 1.553 24.849 ( -5.318 0.000 0.000) 5.318 24.978 ( -0.386 0.000 0.000) 0.386 25.200 ( 4.305 -0.000 -0.000) 4.305 25.322 ( -0.822 0.000 0.000) 0.822 40.067 ( 2.334 -0.000 -0.000) 2.334 40.292 ( -0.979 0.000 0.000) 0.979 40.310 ( -7.418 0.000 0.000) 7.418 40.586 ( -0.910 0.000 0.000) 0.910 40.937 ( 10.010 -0.000 -0.000) 10.010 42.479 ( 0.303 -0.000 -0.000) 0.303 43.480 ( 4.884 -0.000 -0.000) 4.884 43.786 ( -0.351 0.000 0.000) 0.351 44.147 ( 5.420 -0.000 -0.000) 5.420 44.395 ( -3.153 0.000 0.000) 3.153 45.558 ( -12.934 0.000 0.000) 12.934 45.580 ( -3.503 0.000 0.000) 3.503 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -0.000 0.000 0.000) 0.000 1.806 ( -0.000 0.000 0.000) 0.000 2.113 ( -0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.673 ( -0.000 0.000 0.000) 0.000 2.796 ( -0.000 0.000 0.000) 0.000 2.851 ( 0.000 -0.000 -0.000) 0.000 3.062 ( -0.000 0.000 0.000) 0.000 3.416 ( -0.000 0.000 0.000) 0.000 3.495 ( -0.000 0.000 0.000) 0.000 3.959 ( -0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 -0.000) 0.000 4.154 ( -0.000 -0.000 0.000) 0.000 4.353 ( -0.000 0.000 0.000) 0.000 4.380 ( -0.000 0.000 0.000) 0.000 4.610 ( -0.000 0.000 0.000) 0.000 4.612 ( -0.000 0.000 0.000) 0.000 4.866 ( -0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 -0.000) 0.000 5.248 ( -0.000 0.000 0.000) 0.000 5.282 ( -0.000 -0.000 0.000) 0.000 5.288 ( -0.000 0.000 -0.000) 0.000 5.521 ( -0.000 0.000 0.000) 0.000 5.712 ( -0.000 0.000 0.000) 0.000 5.961 ( -0.000 0.000 0.000) 0.000 6.046 ( -0.000 0.000 0.000) 0.000 6.120 ( -0.000 0.000 0.000) 0.000 7.026 ( -0.000 0.000 0.000) 0.000 7.167 ( -0.000 0.000 0.000) 0.000 7.631 ( -0.000 0.000 0.000) 0.000 7.674 ( -0.000 0.000 0.000) 0.000 7.857 ( -0.000 0.000 0.000) 0.000 8.035 ( -0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 -0.000) 0.000 8.182 ( -0.000 0.000 0.000) 0.000 8.195 ( -0.000 0.000 0.000) 0.000 8.494 ( -0.000 0.000 0.000) 0.000 8.981 ( -0.000 0.000 0.000) 0.000 10.981 ( -0.000 0.000 0.000) 0.000 11.419 ( -0.000 0.000 0.000) 0.000 12.840 ( -0.000 0.000 0.000) 0.000 14.745 ( -0.000 0.000 0.000) 0.000 15.945 ( -0.000 0.000 0.000) 0.000 16.072 ( -0.000 0.000 0.000) 0.000 18.245 ( -0.000 0.000 0.000) 0.000 19.026 ( -0.000 0.000 0.000) 0.000 19.079 ( -0.000 0.000 0.000) 0.000 24.654 ( -0.000 0.000 0.000) 0.000 24.850 ( -0.000 0.000 0.000) 0.000 24.987 ( -0.000 0.000 0.000) 0.000 25.023 ( -0.000 0.000 0.000) 0.000 25.036 ( -0.000 0.000 0.000) 0.000 25.343 ( -0.000 0.000 0.000) 0.000 40.025 ( -0.000 0.000 0.000) 0.000 40.310 ( -0.000 0.000 0.000) 0.000 40.590 ( 0.000 -0.000 -0.000) 0.000 40.603 ( -0.000 0.000 0.000) 0.000 40.610 ( -0.000 0.000 0.000) 0.000 42.475 ( -0.000 0.000 0.000) 0.000 43.398 ( -0.000 0.000 0.000) 0.000 43.798 ( -0.000 0.000 0.000) 0.000 44.048 ( -0.000 0.000 0.000) 0.000 44.449 ( -0.000 0.000 -0.000) 0.000 45.641 ( -0.000 0.000 0.000) 0.000 45.780 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.000 0.000 24.960) 24.960 0.636 ( -0.000 0.000 24.960) 24.960 1.084 ( -0.000 0.000 41.341) 41.341 1.144 ( -0.000 0.000 10.134) 10.134 1.870 ( -0.000 0.000 1.121) 1.121 2.065 ( -0.000 0.000 16.131) 16.131 2.065 ( -0.000 0.000 16.131) 16.131 2.278 ( -0.000 0.000 15.158) 15.158 2.278 ( -0.000 0.000 15.158) 15.158 3.489 ( 0.000 -0.000 -3.088) 3.088 3.489 ( 0.000 -0.000 -3.088) 3.088 3.801 ( -0.000 0.000 10.626) 10.626 4.129 ( -0.000 0.000 2.892) 2.892 4.129 ( -0.000 0.000 2.892) 2.892 4.293 ( -0.000 0.000 0.387) 0.387 4.705 ( 0.000 -0.000 -2.827) 2.827 4.705 ( 0.000 -0.000 -2.827) 2.827 4.722 ( -0.000 0.000 0.902) 0.902 4.886 ( 0.000 -0.000 -3.378) 3.378 4.886 ( 0.000 -0.000 -3.378) 3.378 5.011 ( 0.000 -0.000 -4.312) 4.312 5.019 ( -0.000 0.000 6.592) 6.592 5.234 ( -0.000 0.000 5.519) 5.519 5.234 ( -0.000 0.000 5.519) 5.519 6.103 ( 0.000 -0.000 -5.873) 5.873 6.103 ( 0.000 -0.000 -5.873) 5.873 6.320 ( 0.000 -0.000 -6.513) 6.513 6.320 ( 0.000 -0.000 -6.513) 6.513 7.375 ( 0.000 -0.000 -4.820) 4.820 7.676 ( -0.000 0.000 2.438) 2.438 7.751 ( -0.000 0.000 0.588) 0.588 7.751 ( -0.000 0.000 0.588) 0.588 8.094 ( -0.000 0.000 0.072) 0.072 8.094 ( 0.000 0.000 0.072) 0.072 8.143 ( 0.000 -0.000 -0.869) 0.869 8.143 ( 0.000 -0.000 -0.869) 0.869 8.433 ( 0.000 -0.000 -5.719) 5.719 9.124 ( 0.000 -0.000 -0.428) 0.428 9.319 ( 0.000 -0.000 -1.969) 1.969 10.745 ( 0.000 -0.000 -0.288) 0.288 10.745 ( 0.000 -0.000 -0.288) 0.288 12.891 ( 0.000 -0.000 -0.159) 0.159 14.614 ( -0.000 0.000 2.267) 2.267 16.056 ( 0.000 -0.000 -0.742) 0.742 16.056 ( 0.000 -0.000 -0.742) 0.742 18.266 ( 0.000 -0.000 -0.863) 0.863 19.008 ( -0.000 0.000 0.832) 0.832 19.008 ( -0.000 0.000 0.832) 0.832 24.623 ( -0.000 0.000 1.753) 1.753 24.623 ( -0.000 0.000 1.753) 1.753 24.986 ( 0.000 -0.000 -0.286) 0.286 24.986 ( 0.000 -0.000 -0.286) 0.286 25.043 ( -0.000 0.000 1.150) 1.150 25.483 ( 0.000 -0.000 -0.759) 0.759 40.064 ( -0.000 0.000 1.188) 1.188 40.064 ( -0.000 0.000 1.188) 1.188 40.548 ( 0.000 -0.000 -0.374) 0.374 40.548 ( 0.000 -0.000 -0.374) 0.374 40.586 ( -0.000 0.000 0.298) 0.298 42.531 ( 0.000 -0.000 -0.213) 0.213 43.764 ( 0.000 -0.000 -4.007) 4.007 43.764 ( 0.000 -0.000 -4.007) 4.007 44.163 ( 0.000 -0.000 -1.769) 1.769 44.163 ( 0.000 -0.000 -1.769) 1.769 45.465 ( -0.000 0.000 6.876) 6.876 46.480 ( -0.000 0.000 0.538) 0.538 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 2.082 1.202 22.222) 22.352 1.025 ( 7.788 4.497 24.184) 25.802 1.376 ( 12.053 6.959 10.579) 17.482 1.557 ( 13.676 7.896 28.574) 32.647 1.853 ( -3.103 -1.792 4.459) 5.721 2.107 ( -6.881 -3.973 20.209) 21.715 2.301 ( 5.305 3.063 14.651) 15.880 2.337 ( 4.138 2.389 8.321) 9.595 2.758 ( 18.866 10.892 23.244) 31.857 3.442 ( -0.690 -0.398 -4.854) 4.919 3.508 ( 2.055 1.187 -5.717) 6.190 3.914 ( 2.195 1.267 11.613) 11.886 4.042 ( -8.499 -4.907 1.416) 9.916 4.263 ( -1.726 -0.997 1.075) 2.265 4.288 ( 7.036 4.062 2.627) 8.538 4.535 ( -7.058 -4.075 -5.277) 9.709 4.679 ( -4.506 -2.602 -0.992) 5.297 4.719 ( -1.182 -0.683 3.169) 3.450 4.847 ( -3.013 -1.740 -5.678) 6.659 4.934 ( 4.885 2.820 0.655) 5.678 4.972 ( 2.304 1.330 -2.490) 3.644 5.066 ( -0.789 -0.455 7.451) 7.506 5.285 ( 3.914 2.260 3.816) 5.915 5.399 ( 6.373 3.680 2.891) 7.907 5.956 ( -4.544 -2.623 -9.364) 10.733 6.129 ( 3.885 2.243 -5.533) 7.123 6.181 ( -3.492 -2.016 -11.923) 12.586 6.334 ( 3.183 1.838 -6.189) 7.198 7.288 ( -4.322 -2.495 -3.232) 5.946 7.502 ( -10.500 -6.062 2.245) 12.331 7.788 ( 1.325 0.765 0.922) 1.786 7.792 ( 0.370 0.213 2.624) 2.659 8.074 ( -1.601 -0.924 -0.560) 1.931 8.076 ( -3.354 -1.936 -1.512) 4.158 8.102 ( -3.258 -1.881 -0.231) 3.769 8.182 ( 4.990 2.881 -1.820) 6.042 8.402 ( 1.721 0.994 -6.541) 6.836 9.053 ( -7.129 -4.116 -0.141) 8.233 9.202 ( -5.078 -2.932 -3.167) 6.664 10.760 ( 2.217 1.280 -0.645) 2.640 10.893 ( 10.697 6.176 -0.914) 12.386 12.873 ( -1.492 -0.862 0.364) 1.761 14.643 ( 0.639 0.369 2.562) 2.666 16.036 ( -0.553 -0.319 -1.035) 1.216 16.061 ( 0.420 0.242 -0.671) 0.828 18.258 ( 0.084 0.048 -0.978) 0.983 19.002 ( -0.668 -0.386 0.791) 1.106 19.038 ( 1.314 0.759 0.574) 1.623 24.636 ( 0.500 0.289 1.623) 1.723 24.664 ( 1.323 0.764 2.561) 2.982 24.955 ( -2.820 -1.628 1.883) 3.761 24.960 ( -1.156 -0.668 -0.900) 1.610 25.096 ( 3.303 1.907 -0.237) 3.821 25.465 ( -0.992 -0.572 -0.998) 1.519 40.065 ( 0.070 0.040 1.048) 1.052 40.094 ( 0.694 0.400 1.862) 2.027 40.458 ( -3.935 -2.272 2.380) 5.130 40.525 ( -0.834 -0.481 -0.927) 1.336 40.782 ( 11.615 6.706 -6.442) 14.879 42.524 ( -0.417 -0.241 -0.292) 0.563 43.706 ( 0.472 0.273 -6.012) 6.037 43.773 ( 1.930 1.114 -3.594) 4.228 44.163 ( 2.342 1.352 -2.960) 4.010 44.167 ( 1.086 0.627 -1.926) 2.299 45.515 ( -1.550 -0.895 8.229) 8.422 46.155 ( -25.819 -14.907 15.568) 33.634 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 2.418 1.396 18.600) 18.808 1.332 ( 2.134 1.232 22.667) 22.800 1.725 ( 8.301 4.793 8.175) 12.598 1.868 ( 3.270 1.888 8.887) 9.656 2.064 ( 16.512 9.533 14.002) 23.656 2.140 ( -5.659 -3.267 20.447) 21.466 2.517 ( 4.068 2.349 12.732) 13.571 2.538 ( 8.617 4.975 5.192) 11.223 3.319 ( 14.386 8.306 14.965) 22.358 3.391 ( 0.466 0.269 -5.797) 5.822 3.463 ( -0.775 -0.447 -0.860) 1.241 3.792 ( -14.710 -8.493 -0.835) 17.006 4.101 ( 5.978 3.451 10.409) 12.490 4.268 ( 0.704 0.407 1.763) 1.942 4.292 ( -5.488 -3.168 -6.752) 9.260 4.449 ( 0.703 0.406 2.592) 2.716 4.508 ( -9.166 -5.292 -1.201) 10.652 4.712 ( -3.547 -2.048 3.421) 5.337 4.743 ( -2.756 -1.591 -4.654) 5.638 5.032 ( 3.978 2.297 -1.298) 4.774 5.037 ( 0.584 0.337 6.475) 6.510 5.135 ( 4.076 2.353 0.830) 4.779 5.404 ( 4.004 2.312 3.236) 5.644 5.525 ( 4.292 2.478 0.050) 4.956 5.800 ( -2.278 -1.315 -6.374) 6.895 5.975 ( -5.209 -3.007 -12.380) 13.763 6.166 ( 3.886 2.243 -5.437) 7.049 6.348 ( 3.020 1.744 -6.217) 7.129 7.174 ( -4.738 -2.735 0.089) 5.471 7.329 ( -6.156 -3.554 -1.257) 7.218 7.791 ( -2.832 -1.635 2.525) 4.132 7.806 ( -0.453 -0.261 -0.034) 0.524 7.986 ( -4.423 -2.553 -0.727) 5.158 8.013 ( -0.279 -0.161 -2.143) 2.167 8.066 ( -0.942 -0.544 0.311) 1.131 8.263 ( 4.046 2.336 -1.584) 4.934 8.367 ( -0.121 -0.070 -7.047) 7.048 8.868 ( -7.807 -4.508 -0.184) 9.017 9.118 ( -1.361 -0.786 -2.826) 3.234 10.817 ( 3.327 1.921 -0.552) 3.882 11.102 ( 8.639 4.988 0.289) 9.980 12.841 ( -1.924 -1.111 0.665) 2.319 14.677 ( 0.562 0.324 2.226) 2.319 16.019 ( -0.227 -0.131 -0.759) 0.803 16.062 ( 0.248 0.143 -0.852) 0.899 18.254 ( 0.239 0.138 -0.835) 0.879 18.994 ( -0.690 -0.398 0.866) 1.177 19.065 ( 0.815 0.470 0.376) 1.013 24.668 ( 1.256 0.725 1.370) 1.995 24.714 ( 1.207 0.697 2.527) 2.886 24.908 ( -3.280 -1.894 2.016) 4.291 24.926 ( -1.154 -0.666 -1.032) 1.686 25.168 ( 3.713 2.144 -0.235) 4.294 25.426 ( -1.852 -1.069 -1.220) 2.462 40.086 ( 1.012 0.584 1.125) 1.622 40.118 ( 0.016 0.009 1.596) 1.596 40.402 ( -3.371 -1.946 1.981) 4.367 40.503 ( -0.377 -0.218 -0.797) 0.908 40.942 ( 8.966 5.176 -6.309) 12.123 42.511 ( -0.497 -0.287 -0.354) 0.674 43.682 ( 2.485 1.435 -7.152) 7.706 43.782 ( 1.755 1.013 -3.437) 3.990 44.175 ( 1.249 0.721 -2.070) 2.522 44.202 ( 3.635 2.099 -3.147) 5.247 45.532 ( -3.425 -1.977 7.912) 8.846 45.799 ( -21.542 -12.437 17.921) 30.658 ======================= Grid point 79 (25/65) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -3.263 -1.884 17.686) 18.083 1.475 ( -4.854 -2.803 17.442) 18.321 1.809 ( -0.853 -0.492 6.274) 6.351 2.070 ( -0.947 -0.547 13.058) 13.104 2.268 ( 3.455 1.995 16.336) 16.816 2.438 ( 8.862 5.116 8.735) 13.454 2.690 ( 4.050 2.338 7.198) 8.584 2.763 ( 8.947 5.165 3.900) 11.043 3.304 ( -4.475 -2.584 -4.193) 6.655 3.375 ( -0.213 -0.123 -2.549) 2.560 3.455 ( -12.188 -7.037 -4.373) 14.738 3.712 ( 3.877 2.238 8.674) 9.761 4.090 ( -3.908 -2.256 -5.668) 7.245 4.287 ( -1.364 -0.788 -1.301) 2.043 4.320 ( 3.505 2.023 8.415) 9.338 4.348 ( -3.338 -1.927 1.099) 4.008 4.473 ( -0.513 -0.296 1.833) 1.927 4.560 ( -8.843 -5.105 -8.002) 12.973 4.650 ( -2.571 -1.484 -3.143) 4.323 5.042 ( -4.169 -2.407 3.957) 6.231 5.097 ( 2.794 1.613 -0.549) 3.273 5.185 ( 2.487 1.436 -8.430) 8.906 5.496 ( 1.941 1.121 3.635) 4.271 5.620 ( 4.400 2.540 2.927) 5.863 5.724 ( -1.171 -0.676 -4.264) 4.473 5.912 ( 3.564 2.058 6.422) 7.628 6.195 ( 3.127 1.805 -5.431) 6.521 6.354 ( 2.631 1.519 -6.656) 7.316 7.094 ( -3.147 -1.817 -0.463) 3.663 7.234 ( -1.782 -1.029 -0.454) 2.107 7.738 ( -2.843 -1.642 1.784) 3.736 7.762 ( -2.525 -1.458 -0.977) 3.076 7.917 ( -1.545 -0.892 -1.565) 2.373 8.032 ( 3.836 2.215 -3.596) 5.706 8.058 ( -0.319 -0.184 0.940) 1.010 8.253 ( -1.894 -1.094 -7.697) 8.002 8.356 ( 2.740 1.582 1.605) 3.548 8.768 ( -2.148 -1.240 0.431) 2.518 9.083 ( 0.011 0.006 -2.319) 2.319 10.878 ( 2.466 1.424 -0.113) 2.850 11.243 ( 4.052 2.339 1.277) 4.850 12.809 ( -1.565 -0.903 0.727) 1.948 14.698 ( -0.189 -0.109 1.464) 1.480 16.015 ( 0.213 0.123 -0.122) 0.274 16.058 ( 0.186 0.107 -1.183) 1.203 18.255 ( 0.392 0.226 -0.505) 0.678 18.989 ( -0.546 -0.315 1.004) 1.185 19.078 ( 0.287 0.166 0.107) 0.349 24.709 ( 1.586 0.916 1.089) 2.131 24.742 ( -0.273 -0.157 0.828) 0.886 24.852 ( -3.488 -2.014 1.631) 4.346 24.907 ( -0.062 -0.036 0.245) 0.255 25.244 ( 3.476 2.007 -0.366) 4.030 25.370 ( -2.221 -1.282 -1.260) 2.857 40.119 ( -0.770 -0.445 0.429) 0.987 40.125 ( 1.485 0.857 1.645) 2.376 40.347 ( -3.176 -1.833 1.356) 3.910 40.499 ( 0.284 0.164 0.057) 0.333 41.063 ( 6.870 3.966 -4.030) 8.898 42.499 ( -0.215 -0.124 -0.372) 0.448 43.687 ( 3.707 2.140 -7.415) 8.562 43.787 ( 1.497 0.864 -3.629) 4.020 44.183 ( 1.129 0.652 -2.108) 2.478 44.258 ( 3.585 2.070 -1.616) 4.444 45.470 ( -10.882 -6.283 5.853) 13.862 45.562 ( -11.171 -6.449 13.409) 18.606 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -7.895 -4.558 17.277) 19.535 1.421 ( -11.853 -6.843 11.936) 18.160 1.821 ( -2.968 -1.713 5.223) 6.247 2.075 ( -7.839 -4.526 12.254) 15.235 2.388 ( -6.830 -3.943 14.680) 16.664 2.557 ( -5.517 -3.185 9.423) 11.374 2.704 ( -6.243 -3.604 -3.003) 7.810 2.888 ( -4.648 -2.684 1.758) 5.648 3.215 ( -1.968 -1.136 -8.523) 8.821 3.220 ( 1.737 1.003 -0.058) 2.006 3.479 ( 8.341 4.816 -2.590) 9.974 3.595 ( -10.116 -5.841 -1.197) 11.743 4.064 ( -0.453 -0.262 -3.271) 3.313 4.229 ( -0.408 -0.235 -2.251) 2.300 4.232 ( -6.823 -3.939 -12.426) 14.713 4.338 ( -1.191 -0.688 0.846) 1.615 4.441 ( 1.227 0.708 8.148) 8.271 4.510 ( 0.826 0.477 1.881) 2.109 4.614 ( 1.893 1.093 -1.941) 2.923 4.929 ( -4.812 -2.778 -6.010) 8.185 5.133 ( 0.700 0.404 0.137) 0.820 5.139 ( -0.199 -0.115 -4.616) 4.622 5.544 ( -0.679 -0.392 4.340) 4.411 5.665 ( -1.148 -0.663 -0.807) 1.552 5.825 ( 6.924 3.998 9.003) 12.040 6.116 ( 7.381 4.261 9.993) 13.134 6.203 ( 1.903 1.098 -5.435) 5.863 6.345 ( 2.224 1.284 -7.340) 7.776 7.026 ( -2.030 -1.172 -2.073) 3.129 7.249 ( 2.032 1.173 2.446) 3.389 7.725 ( -0.290 -0.168 2.503) 2.526 7.725 ( 0.412 0.238 -1.109) 1.207 7.875 ( -0.752 -0.434 -2.878) 3.006 8.067 ( 0.169 0.098 1.290) 1.304 8.073 ( 2.885 1.665 -8.250) 8.897 8.185 ( 1.475 0.852 -1.055) 2.003 8.433 ( 3.268 1.887 0.489) 3.805 8.764 ( 1.010 0.583 0.765) 1.395 9.080 ( 1.343 0.775 -1.675) 2.282 10.910 ( 0.377 0.218 0.424) 0.608 11.290 ( -0.806 -0.465 1.641) 1.887 12.791 ( -0.589 -0.340 0.671) 0.955 14.692 ( -1.183 -0.683 0.710) 1.539 16.025 ( 0.561 0.324 0.483) 0.808 16.051 ( 0.276 0.159 -1.466) 1.500 18.261 ( 0.447 0.258 -0.191) 0.550 18.989 ( -0.316 -0.183 1.131) 1.188 19.080 ( -0.088 -0.051 -0.213) 0.236 24.716 ( -1.740 -1.005 -1.057) 2.271 24.743 ( 0.034 0.020 1.268) 1.269 24.799 ( -1.818 -1.050 0.985) 2.319 24.928 ( 0.966 0.558 1.694) 2.029 25.270 ( -1.189 -0.687 -2.043) 2.461 25.349 ( 1.847 1.066 0.084) 2.134 40.096 ( -1.077 -0.622 -0.778) 1.467 40.168 ( 0.444 0.257 2.890) 2.935 40.298 ( -1.771 -1.023 0.256) 2.061 40.514 ( 0.631 0.364 0.952) 1.199 41.167 ( 5.505 3.178 -2.236) 6.739 42.497 ( 0.239 0.138 -0.352) 0.448 43.709 ( 3.853 2.225 -6.408) 7.801 43.784 ( 1.309 0.756 -4.037) 4.311 44.186 ( 0.793 0.458 -2.038) 2.235 44.326 ( 3.135 1.810 1.008) 3.758 45.221 ( -14.913 -8.610 4.540) 17.809 45.496 ( -5.181 -2.991 6.626) 8.927 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -12.048 -6.956 15.730) 21.000 1.193 ( -17.519 -10.115 7.800) 21.681 1.780 ( -4.852 -2.802 6.082) 8.269 1.924 ( -14.367 -8.295 4.977) 17.320 2.262 ( -25.222 -14.562 -0.060) 29.124 2.265 ( -14.319 -8.267 17.121) 23.802 2.500 ( -11.700 -6.755 0.153) 13.511 2.717 ( -10.403 -6.006 4.309) 12.762 2.843 ( -16.802 -9.700 -20.231) 28.030 3.361 ( 7.491 4.325 -1.297) 8.746 3.589 ( 4.012 2.317 3.922) 6.070 3.709 ( 12.604 7.277 2.329) 14.740 3.888 ( -6.960 -4.018 -5.488) 9.732 4.183 ( 4.649 2.684 -2.948) 6.124 4.221 ( 0.185 0.107 -1.566) 1.580 4.328 ( 1.888 1.090 -1.237) 2.507 4.486 ( 0.792 0.457 -2.822) 2.967 4.604 ( 2.030 1.172 10.937) 11.185 4.689 ( 5.904 3.409 -1.764) 7.042 4.801 ( -1.978 -1.142 -5.269) 5.743 5.102 ( -1.140 -0.658 -1.087) 1.707 5.127 ( -1.593 -0.920 0.641) 1.948 5.539 ( -3.574 -2.063 4.939) 6.436 5.597 ( -4.026 -2.324 -2.293) 5.183 6.035 ( 5.240 3.026 7.599) 9.714 6.182 ( 0.658 0.380 -5.710) 5.760 6.328 ( 2.275 1.313 -7.765) 8.198 6.350 ( 8.266 4.773 5.302) 10.919 6.984 ( -0.539 -0.311 -0.980) 1.160 7.341 ( 3.558 2.054 3.816) 5.607 7.739 ( -0.428 -0.247 1.127) 1.230 7.750 ( 1.688 0.975 -1.496) 2.457 7.857 ( 2.548 1.471 -2.812) 4.070 8.042 ( 1.178 0.680 -4.427) 4.632 8.083 ( 0.273 0.157 1.223) 1.263 8.275 ( 5.281 3.049 0.304) 6.106 8.482 ( 1.988 1.148 -3.215) 3.951 8.827 ( 4.904 2.831 -0.082) 5.663 9.109 ( 2.418 1.396 -1.128) 3.011 10.899 ( -1.923 -1.110 0.783) 2.354 11.241 ( -4.882 -2.819 1.478) 5.828 12.796 ( 0.473 0.273 0.698) 0.887 14.664 ( -1.834 -1.059 0.401) 2.155 16.044 ( 0.634 0.366 0.726) 1.031 16.046 ( 0.466 0.269 -1.529) 1.621 18.269 ( 0.352 0.203 -0.091) 0.417 18.994 ( -0.125 -0.072 1.181) 1.190 19.073 ( -0.229 -0.132 -0.544) 0.605 24.666 ( -1.851 -1.069 -1.290) 2.496 24.711 ( -3.101 -1.790 1.710) 3.968 24.815 ( 1.537 0.888 0.727) 1.918 24.963 ( 0.842 0.486 1.728) 1.983 25.207 ( -2.309 -1.333 -2.397) 3.585 25.403 ( 2.613 1.509 0.008) 3.018 40.066 ( -0.812 -0.469 -1.272) 1.580 40.170 ( -2.785 -1.608 3.256) 4.576 40.298 ( 1.622 0.937 0.153) 1.880 40.537 ( 0.552 0.319 1.315) 1.462 41.250 ( 4.407 2.545 -3.606) 6.237 42.503 ( 0.620 0.358 -0.308) 0.779 43.742 ( 3.220 1.859 -3.003) 4.779 43.775 ( 1.292 0.746 -4.421) 4.666 44.182 ( 0.440 0.254 -1.909) 1.976 44.403 ( 2.409 1.391 2.634) 3.830 44.949 ( -13.833 -7.987 4.880) 16.702 45.445 ( -3.667 -2.117 3.571) 5.539 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -21.156 -12.214 2.401) 24.546 0.951 ( -16.822 -9.712 15.339) 24.751 1.564 ( -19.437 -11.222 3.443) 22.706 1.628 ( -34.074 -19.673 5.142) 39.680 1.774 ( -1.979 -1.143 6.710) 7.089 2.143 ( -10.933 -6.312 16.145) 20.495 2.196 ( -14.435 -8.334 -3.873) 17.112 2.383 ( -12.871 -7.431 -8.467) 17.105 2.539 ( -11.854 -6.844 8.896) 16.325 3.471 ( 3.937 2.273 -1.426) 4.764 3.681 ( 2.716 1.568 -1.325) 3.405 3.764 ( -4.361 -2.518 3.353) 6.050 3.980 ( 9.209 5.317 4.380) 11.500 4.208 ( -0.027 -0.016 -0.412) 0.413 4.312 ( 8.158 4.710 -4.787) 10.566 4.420 ( 8.801 5.081 -4.344) 11.052 4.445 ( -1.565 -0.904 -0.261) 1.826 4.698 ( 1.120 0.647 1.832) 2.242 4.797 ( 1.630 0.941 4.806) 5.162 4.801 ( 5.741 3.315 -1.997) 6.924 5.080 ( -3.147 -1.817 0.427) 3.659 5.086 ( -0.108 -0.062 1.805) 1.809 5.457 ( -6.380 -3.684 -5.896) 9.436 5.475 ( -6.510 -3.759 5.083) 9.075 6.141 ( 0.427 0.246 -6.221) 6.241 6.155 ( 2.017 1.164 2.900) 3.719 6.315 ( 2.657 1.534 -7.548) 8.148 6.515 ( 5.213 3.010 -3.429) 6.928 7.010 ( 2.562 1.479 5.856) 6.561 7.428 ( 1.701 0.982 2.126) 2.894 7.737 ( 0.166 0.096 0.939) 0.958 7.743 ( -0.228 -0.132 -1.774) 1.793 7.952 ( 7.113 4.106 -1.713) 8.390 8.064 ( 2.555 1.475 -0.793) 3.055 8.096 ( 0.106 0.061 0.982) 0.990 8.374 ( 2.684 1.550 1.156) 3.308 8.448 ( -1.048 -0.605 -6.234) 6.350 8.952 ( 7.893 4.557 -4.542) 10.183 9.162 ( 3.624 2.092 -1.221) 4.359 10.848 ( -3.345 -1.931 0.755) 3.936 11.118 ( -7.430 -4.290 0.161) 8.581 12.821 ( 1.158 0.669 1.163) 1.772 14.629 ( -1.753 -1.012 0.727) 2.150 16.046 ( 0.637 0.368 -1.342) 1.530 16.061 ( 0.391 0.226 0.541) 0.705 18.273 ( 0.172 0.099 -0.253) 0.321 19.002 ( -0.089 -0.051 1.118) 1.123 19.060 ( -0.330 -0.191 -1.293) 1.348 24.624 ( -1.228 -0.709 -0.587) 1.534 24.666 ( -2.595 -1.498 1.967) 3.584 24.856 ( 1.490 0.860 1.638) 2.376 24.988 ( 0.331 0.191 1.184) 1.244 25.143 ( -1.706 -0.985 -2.684) 3.329 25.450 ( 1.915 1.106 -0.262) 2.227 40.046 ( -0.205 -0.119 -0.909) 0.940 40.127 ( -3.077 -1.776 2.093) 4.123 40.348 ( 2.029 1.171 1.685) 2.885 40.555 ( 0.174 0.100 1.088) 1.106 41.250 ( 0.680 0.393 -14.142) 14.164 42.515 ( 0.713 0.411 -0.240) 0.857 43.766 ( 1.454 0.839 -4.577) 4.875 43.801 ( 2.399 1.385 2.423) 3.680 44.174 ( 0.280 0.162 -1.775) 1.804 44.405 ( -3.711 -2.142 -5.397) 6.891 44.866 ( -0.955 -0.551 30.000) 30.021 45.413 ( -1.827 -1.055 3.569) 4.146 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.000 -0.289 25.000) 25.002 1.206 ( -0.000 10.507 17.172) 20.132 1.483 ( -0.000 14.769 12.336) 19.243 1.778 ( -0.000 5.071 27.130) 27.600 1.941 ( -0.000 5.987 4.296) 7.369 2.322 ( -0.000 1.043 16.118) 16.152 2.440 ( -0.000 -3.706 19.401) 19.752 2.445 ( -0.000 6.560 15.909) 17.209 2.899 ( -0.000 16.061 23.795) 28.708 3.432 ( 0.000 1.919 -7.611) 7.849 3.436 ( 0.000 -0.151 -3.150) 3.154 4.014 ( -0.000 2.240 11.042) 11.267 4.138 ( 0.000 -2.986 1.599) 3.387 4.239 ( 0.000 -5.429 0.179) 5.432 4.264 ( -0.000 1.959 6.157) 6.461 4.444 ( 0.000 -12.661 -5.276) 13.716 4.692 ( -0.000 -0.468 0.409) 0.622 4.755 ( -0.000 0.271 3.936) 3.945 4.809 ( 0.000 -5.879 -4.422) 7.356 4.917 ( -0.000 7.573 -4.738) 8.933 4.983 ( -0.000 6.082 -1.346) 6.229 5.147 ( -0.000 -0.695 8.694) 8.722 5.276 ( -0.000 -0.609 6.319) 6.348 5.454 ( -0.000 8.996 2.467) 9.328 5.886 ( 0.000 -3.987 -10.774) 11.488 6.057 ( 0.000 3.520 -7.436) 8.227 6.074 ( 0.000 -6.141 -11.202) 12.774 6.276 ( 0.000 4.497 -8.683) 9.778 7.254 ( 0.000 -2.656 -4.898) 5.572 7.534 ( 0.000 -11.566 0.273) 11.569 7.725 ( 0.000 -1.861 -0.019) 1.861 7.856 ( -0.000 2.956 3.635) 4.685 8.047 ( 0.000 -6.975 -1.205) 7.078 8.109 ( 0.000 -0.063 -0.156) 0.169 8.121 ( -0.000 1.000 0.805) 1.284 8.137 ( 0.000 2.205 -2.996) 3.719 8.335 ( 0.000 0.044 -6.221) 6.221 9.036 ( 0.000 -11.438 -0.433) 11.447 9.162 ( 0.000 -6.442 -4.023) 7.595 10.785 ( -0.000 4.081 -0.300) 4.092 10.874 ( -0.000 13.312 -0.896) 13.342 12.878 ( 0.000 -1.121 0.262) 1.151 14.667 ( -0.000 0.696 2.858) 2.941 16.022 ( 0.000 -1.268 -1.108) 1.684 16.058 ( 0.000 0.784 -0.723) 1.067 18.250 ( 0.000 0.150 -1.092) 1.103 19.019 ( -0.000 0.057 0.560) 0.563 19.037 ( -0.000 0.620 1.242) 1.388 24.642 ( -0.000 -0.704 2.023) 2.142 24.697 ( -0.000 2.649 2.855) 3.894 24.948 ( 0.000 -1.547 -0.001) 1.547 25.001 ( -0.000 1.070 -0.118) 1.076 25.069 ( -0.000 -0.143 0.798) 0.811 25.456 ( 0.000 -1.146 -1.220) 1.674 40.062 ( -0.000 -1.545 1.344) 2.048 40.129 ( -0.000 2.928 2.159) 3.638 40.476 ( 0.000 -2.537 1.491) 2.942 40.564 ( -0.000 1.307 -0.189) 1.320 40.685 ( -0.000 6.316 -4.677) 7.859 42.520 ( 0.000 -0.595 -0.368) 0.699 43.625 ( 0.000 -3.433 -5.716) 6.668 43.759 ( 0.000 4.250 -4.411) 6.126 44.108 ( 0.000 -0.737 -2.784) 2.880 44.182 ( -0.000 5.227 -2.670) 5.870 45.593 ( -0.000 -1.655 9.500) 9.643 46.267 ( 0.000 -20.828 8.836) 22.625 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.080 2.144 22.486) 22.588 1.476 ( 5.766 5.904 13.883) 16.150 1.793 ( 6.099 16.166 11.931) 20.997 1.996 ( -1.965 3.367 10.839) 11.519 2.060 ( 4.012 6.212 12.305) 14.357 2.492 ( -2.824 3.796 20.278) 20.823 2.503 ( -1.925 -0.054 13.542) 13.678 2.638 ( 0.970 5.071 12.804) 13.806 3.282 ( 6.309 3.496 4.710) 8.614 3.374 ( -0.785 2.038 -5.267) 5.702 3.470 ( 4.837 5.577 10.404) 12.757 3.956 ( -13.131 -6.863 0.414) 14.822 4.150 ( 1.367 1.096 7.801) 7.995 4.224 ( 2.602 -7.093 -0.008) 7.555 4.262 ( 0.125 -3.766 -1.934) 4.236 4.395 ( 3.035 -2.844 4.458) 6.097 4.596 ( -9.103 -5.073 -3.424) 10.969 4.697 ( -0.704 -2.833 1.027) 3.094 4.830 ( -1.867 2.615 1.272) 3.456 4.968 ( 3.671 5.554 -3.240) 7.404 5.050 ( 2.457 6.225 -2.243) 7.058 5.197 ( -2.325 -0.928 7.140) 7.566 5.361 ( 3.344 -0.060 6.409) 7.229 5.541 ( 0.876 5.112 -1.238) 5.332 5.763 ( -0.479 0.723 -7.041) 7.094 5.903 ( -2.009 -4.790 -9.609) 10.923 6.062 ( 4.257 2.608 -7.792) 9.254 6.257 ( 2.389 2.604 -8.732) 9.420 7.181 ( -1.692 -1.663 -4.005) 4.655 7.371 ( -5.433 -9.059 -0.525) 10.577 7.739 ( 3.070 -3.131 -0.382) 4.402 7.874 ( -4.203 -1.539 2.552) 5.152 7.969 ( 0.161 -3.978 -0.265) 3.990 8.062 ( -4.490 0.649 -1.257) 4.707 8.092 ( -1.774 -0.257 0.768) 1.950 8.198 ( 4.171 2.103 -2.625) 5.358 8.295 ( 1.771 -1.465 -5.509) 5.970 8.858 ( -3.620 -14.996 -1.178) 15.472 9.088 ( -0.264 -2.257 -3.364) 4.059 10.831 ( 0.781 6.400 -0.539) 6.470 11.048 ( 5.731 10.905 0.051) 12.319 12.861 ( -1.196 -1.208 0.520) 1.778 14.697 ( 0.090 0.624 2.525) 2.603 16.003 ( 0.367 -1.245 -0.898) 1.578 16.058 ( -0.103 0.722 -0.812) 1.091 18.244 ( 0.215 0.282 -0.951) 1.015 19.014 ( -0.884 -0.038 0.849) 1.227 19.060 ( 0.734 0.427 0.765) 1.144 24.661 ( 1.030 -0.601 1.841) 2.194 24.747 ( -0.026 2.674 2.652) 3.766 24.930 ( -0.938 -0.585 0.017) 1.105 24.967 ( -3.650 -0.457 0.685) 3.742 25.118 ( 4.117 0.598 0.075) 4.161 25.424 ( -0.955 -1.604 -1.410) 2.339 40.068 ( 1.151 -1.547 1.389) 2.376 40.167 ( -1.268 3.223 1.966) 3.982 40.453 ( -2.794 -1.581 2.110) 3.842 40.526 ( -2.809 1.641 -0.994) 3.401 40.789 ( 9.200 3.700 -4.852) 11.040 42.508 ( -0.234 -0.729 -0.420) 0.873 43.567 ( 2.592 -3.039 -5.614) 6.890 43.761 ( 0.307 3.654 -4.447) 5.764 44.101 ( 2.667 -0.515 -2.668) 3.807 44.213 ( -0.112 6.715 -2.894) 7.313 45.633 ( -2.528 -2.704 9.079) 9.805 46.061 ( -12.201 -16.826 10.878) 23.459 ======================= Grid point 87 (31/65) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -2.442 1.528 19.653) 19.863 1.669 ( -0.568 2.923 10.790) 11.193 1.984 ( -6.720 4.957 10.418) 13.352 2.168 ( 3.943 9.383 9.734) 14.083 2.304 ( 10.060 0.508 11.184) 15.051 2.568 ( -4.926 4.636 17.592) 18.847 2.683 ( 4.644 -1.374 8.246) 9.563 2.785 ( 1.561 5.757 8.013) 9.989 3.273 ( -1.069 -5.551 -4.508) 7.231 3.324 ( 0.350 3.220 -4.289) 5.375 3.636 ( -15.257 -7.065 0.461) 16.820 3.774 ( 2.576 5.686 9.768) 11.592 4.029 ( -2.834 -10.535 -4.207) 11.693 4.285 ( 2.557 -0.998 2.135) 3.478 4.359 ( -0.608 -0.343 3.232) 3.307 4.394 ( -2.154 -1.410 0.761) 2.685 4.417 ( -0.075 -2.665 2.104) 3.396 4.633 ( -6.403 -3.396 -0.217) 7.251 4.708 ( -8.883 1.357 -7.801) 11.899 5.042 ( 1.858 3.969 -5.830) 7.294 5.088 ( -0.199 2.791 -4.012) 4.891 5.169 ( -2.522 -0.897 2.109) 3.408 5.468 ( 3.859 -1.086 4.511) 6.035 5.604 ( 4.773 0.909 3.208) 5.822 5.728 ( -0.991 4.491 -3.265) 5.641 5.911 ( 5.630 2.152 6.072) 8.555 6.092 ( 4.847 2.067 -7.619) 9.264 6.245 ( 3.339 0.697 -8.695) 9.340 7.104 ( -2.342 -0.689 -4.492) 5.112 7.243 ( -2.118 -6.065 2.108) 6.761 7.740 ( 1.086 -3.124 -0.447) 3.337 7.777 ( -2.719 -3.783 -0.470) 4.682 7.950 ( -3.130 1.244 -1.417) 3.654 8.010 ( -1.841 2.176 -0.076) 2.851 8.073 ( -0.850 -0.180 0.500) 1.002 8.203 ( -0.255 0.394 -6.831) 6.847 8.305 ( 4.835 -1.692 -0.579) 5.155 8.703 ( 1.049 -11.509 -0.352) 11.562 9.050 ( 0.560 -1.179 -2.629) 2.935 10.906 ( 0.631 7.669 -0.461) 7.708 11.211 ( 4.427 5.149 1.143) 6.886 12.832 ( -1.626 -1.091 0.714) 2.084 14.718 ( -0.426 0.200 1.767) 1.829 15.998 ( 0.972 -1.069 -0.448) 1.513 16.054 ( -0.300 0.764 -0.977) 1.276 18.246 ( 0.446 0.382 -0.626) 0.859 19.008 ( -0.814 -0.074 1.081) 1.356 19.076 ( 0.328 0.139 0.223) 0.420 24.692 ( 1.733 -0.511 1.496) 2.346 24.774 ( -1.362 1.667 0.850) 2.315 24.904 ( -3.691 -2.062 1.852) 4.616 24.921 ( -0.706 1.195 0.372) 1.437 25.192 ( 4.322 1.023 -0.449) 4.464 25.375 ( -1.641 -1.750 -1.463) 2.810 40.092 ( 1.934 -1.481 1.277) 2.750 40.178 ( -2.363 2.919 1.204) 3.944 40.394 ( -3.868 -2.257 1.564) 4.744 40.515 ( -0.719 2.114 0.149) 2.238 40.926 ( 9.321 2.658 -4.371) 10.633 42.495 ( -0.126 -0.558 -0.447) 0.726 43.556 ( 4.578 -2.139 -4.857) 7.009 43.758 ( 0.369 2.819 -4.595) 5.403 44.133 ( 3.693 0.509 -2.186) 4.322 44.250 ( 0.110 6.156 -2.253) 6.556 45.607 ( -6.117 -3.802 6.619) 9.782 45.803 ( -14.348 -12.238 10.697) 21.681 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -7.284 -2.088 17.371) 18.952 1.679 ( -10.668 1.747 8.397) 13.688 1.991 ( -7.646 4.251 8.651) 12.304 2.247 ( -6.225 -4.885 11.080) 13.616 2.539 ( 3.589 -1.575 10.994) 11.672 2.651 ( -1.651 -7.862 2.889) 8.537 2.736 ( -3.502 2.085 10.205) 10.989 2.946 ( 2.427 6.903 3.865) 8.275 3.120 ( -3.076 -8.275 -5.056) 10.173 3.348 ( -8.884 -1.085 -0.860) 8.991 3.391 ( 2.140 7.131 -5.815) 9.447 3.729 ( -12.265 -2.259 -0.226) 12.473 3.959 ( 5.434 -8.080 0.284) 9.741 4.154 ( -7.857 -7.916 -7.150) 13.249 4.307 ( -1.540 3.377 -1.497) 4.002 4.392 ( 0.548 -5.250 -0.767) 5.334 4.401 ( -7.504 1.367 -1.953) 7.873 4.553 ( 1.663 1.961 8.243) 8.635 4.636 ( -0.162 1.383 -0.154) 1.401 4.933 ( -5.660 1.881 -10.178) 11.797 5.103 ( 0.874 0.701 -0.184) 1.136 5.168 ( -0.848 2.024 0.657) 2.291 5.520 ( 2.222 -4.253 2.871) 5.592 5.721 ( -0.311 4.607 2.144) 5.091 5.818 ( 6.869 2.897 5.966) 9.549 6.094 ( 6.171 1.303 4.827) 7.942 6.128 ( 4.899 2.764 -3.935) 6.864 6.228 ( 3.492 -0.260 -8.473) 9.168 7.026 ( -1.902 -0.187 -4.366) 4.765 7.228 ( 2.178 -4.105 4.383) 6.388 7.721 ( -0.181 -1.578 0.486) 1.661 7.758 ( 0.698 3.011 0.169) 3.096 7.887 ( -3.331 1.252 -2.573) 4.391 7.995 ( -0.412 2.918 -6.647) 7.271 8.079 ( 0.239 0.294 1.583) 1.628 8.155 ( 0.769 -0.023 -2.076) 2.214 8.363 ( 5.262 -2.373 -1.132) 5.883 8.668 ( 5.317 -7.542 -0.652) 9.251 9.043 ( 1.655 -0.082 -1.851) 2.485 10.968 ( -1.604 7.480 -0.091) 7.650 11.291 ( 1.389 -0.517 1.866) 2.383 12.807 ( -1.145 -0.780 0.778) 1.589 14.715 ( -1.264 -0.338 1.014) 1.655 16.005 ( 1.397 -0.851 -0.285) 1.660 16.048 ( -0.302 0.924 -0.825) 1.275 18.254 ( 0.554 0.388 -0.315) 0.746 19.006 ( -0.602 -0.118 1.213) 1.360 19.078 ( -0.049 -0.057 -0.277) 0.287 24.723 ( 0.571 -0.555 0.513) 0.947 24.754 ( -1.390 0.689 -0.098) 1.554 24.840 ( -3.503 -2.168 1.628) 4.430 24.944 ( 0.211 1.583 1.770) 2.385 25.247 ( 1.772 0.116 -1.809) 2.535 25.333 ( 0.058 -0.578 -0.530) 0.786 40.106 ( -0.261 -0.370 -0.290) 0.537 40.185 ( -0.206 1.126 2.289) 2.559 40.327 ( -3.092 -2.535 0.916) 4.102 40.533 ( -0.383 2.095 1.104) 2.399 41.052 ( 8.142 2.355 -4.183) 9.452 42.489 ( 0.235 -0.187 -0.442) 0.534 43.589 ( 5.548 -1.066 -2.876) 6.339 43.748 ( 0.457 2.375 -4.806) 5.380 44.176 ( 1.671 3.006 -2.427) 4.209 44.298 ( 2.270 2.840 0.227) 3.642 45.438 ( -14.762 -7.039 4.903) 17.074 45.620 ( -7.719 -6.538 7.612) 12.659 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -12.261 -8.495 11.991) 19.138 1.537 ( -18.526 4.127 7.788) 20.516 1.952 ( -9.293 0.750 8.306) 12.487 2.114 ( -10.895 -11.172 8.369) 17.707 2.365 ( -17.017 -17.200 4.334) 24.580 2.531 ( -7.053 -8.989 0.727) 11.449 2.698 ( -9.901 -2.173 -1.495) 10.247 2.877 ( -14.520 -3.265 -5.373) 15.822 2.967 ( -13.918 2.724 7.118) 15.868 3.273 ( 5.051 3.749 -2.246) 6.679 3.523 ( 5.557 1.853 -2.457) 6.352 3.660 ( 5.622 9.918 0.958) 11.441 3.957 ( -6.960 -2.395 2.188) 7.679 3.984 ( 7.856 -7.867 -1.445) 11.212 4.275 ( 1.313 0.462 -4.440) 4.653 4.333 ( -4.016 3.366 -0.196) 5.244 4.387 ( 2.729 -4.086 1.324) 5.089 4.619 ( -0.064 -1.423 4.941) 5.142 4.707 ( 2.020 2.160 2.246) 3.714 4.817 ( -2.721 3.959 -2.820) 5.570 5.115 ( -0.197 0.904 0.564) 1.084 5.171 ( -2.135 1.998 0.763) 3.022 5.502 ( -0.467 -7.532 1.768) 7.750 5.722 ( -5.319 4.085 0.714) 6.744 5.986 ( 7.752 -1.747 0.501) 7.962 6.147 ( 0.815 3.692 -1.206) 3.969 6.200 ( 5.283 0.055 -10.568) 11.815 6.293 ( 6.815 2.139 3.588) 7.993 6.981 ( -0.265 0.557 -1.920) 2.017 7.298 ( 5.343 -2.903 4.414) 7.514 7.717 ( 0.318 -1.068 0.401) 1.184 7.806 ( -2.690 5.542 -0.741) 6.205 7.842 ( -0.414 3.875 -2.356) 4.554 7.973 ( 2.799 1.122 -4.605) 5.505 8.092 ( -0.062 -0.087 1.030) 1.035 8.217 ( 5.567 3.902 -0.577) 6.823 8.397 ( 3.921 -3.005 -2.807) 5.682 8.703 ( 7.470 -4.155 -3.143) 9.107 9.067 ( 2.559 0.805 -1.296) 2.979 10.981 ( -4.476 5.602 0.318) 7.178 11.279 ( -1.984 -4.281 2.029) 5.136 12.798 ( -0.011 -0.453 0.837) 0.952 14.692 ( -1.928 -0.678 0.700) 2.161 16.017 ( 1.251 -0.309 -0.952) 1.602 16.051 ( 0.086 0.778 0.057) 0.785 18.263 ( 0.459 0.283 -0.212) 0.580 19.007 ( -0.322 -0.373 1.143) 1.245 19.071 ( -0.279 0.019 -0.628) 0.687 24.687 ( -2.618 0.140 -1.148) 2.862 24.758 ( -1.891 -1.794 2.474) 3.593 24.803 ( 0.539 -0.338 0.866) 1.075 24.973 ( 0.357 0.602 1.393) 1.559 25.212 ( -2.077 -0.402 -2.380) 3.184 25.368 ( 3.038 0.743 -0.128) 3.130 40.081 ( -1.760 0.933 -1.383) 2.425 40.210 ( -0.927 -2.808 3.972) 4.952 40.285 ( 0.286 -0.312 0.137) 0.445 40.553 ( -0.283 1.102 1.205) 1.658 41.144 ( 5.730 2.530 -6.270) 8.863 42.492 ( 0.629 0.172 -0.386) 0.758 43.663 ( 5.472 0.247 0.226) 5.482 43.739 ( 0.743 2.670 -4.362) 5.168 44.191 ( -0.903 3.929 -2.788) 4.902 44.375 ( 3.884 -0.296 2.448) 4.601 45.174 ( -15.025 -6.668 7.179) 17.937 45.522 ( -5.035 -4.426 4.275) 7.951 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -21.204 -8.047 0.578) 22.687 1.309 ( -19.836 -4.704 11.300) 23.309 1.810 ( -13.172 -9.731 5.680) 17.333 1.916 ( -14.443 -1.798 5.426) 15.533 1.980 ( -16.156 -14.364 13.399) 25.434 2.222 ( -16.662 -11.033 -4.219) 20.424 2.420 ( -10.830 -3.558 -3.830) 12.026 2.590 ( -16.279 1.423 1.529) 16.412 2.877 ( -18.077 4.869 19.543) 27.063 3.413 ( 7.262 4.629 -2.764) 9.045 3.553 ( 4.704 -4.294 -2.589) 6.876 3.884 ( -3.591 1.382 6.458) 7.518 3.965 ( 7.151 11.431 4.778) 14.305 4.024 ( 9.846 -8.768 -6.334) 14.627 4.305 ( -2.575 4.167 -0.675) 4.945 4.308 ( 5.253 1.502 -3.743) 6.623 4.440 ( 4.801 -0.861 3.945) 6.273 4.625 ( 2.387 -4.426 0.507) 5.054 4.745 ( 1.500 2.034 1.451) 2.915 4.871 ( 0.500 2.200 4.958) 5.447 5.119 ( -1.924 -0.386 0.483) 2.021 5.167 ( -2.508 5.979 2.413) 6.918 5.393 ( -3.790 -9.675 -1.283) 10.470 5.649 ( -7.810 1.426 0.704) 7.970 6.020 ( 4.481 -3.459 -7.205) 9.162 6.181 ( 1.428 2.451 -2.577) 3.833 6.210 ( 3.420 3.238 -7.480) 8.840 6.420 ( 5.355 0.780 -1.559) 5.632 7.009 ( 3.104 1.050 2.852) 4.344 7.382 ( 4.615 -2.891 1.027) 5.541 7.719 ( 1.044 -0.596 0.713) 1.398 7.773 ( -1.796 2.093 -1.847) 3.319 7.908 ( 2.484 7.014 -1.332) 7.559 8.016 ( 3.238 0.294 -0.001) 3.251 8.096 ( 0.313 -1.077 0.698) 1.321 8.353 ( 4.033 4.365 0.316) 5.951 8.377 ( 1.684 -0.968 -5.733) 6.053 8.774 ( 10.104 -0.923 -6.705) 12.161 9.111 ( 3.083 1.176 -1.256) 3.531 10.933 ( -6.272 1.957 0.411) 6.583 11.192 ( -5.561 -4.420 1.336) 7.228 12.813 ( 1.225 -0.328 1.013) 1.623 14.660 ( -2.013 -0.611 1.020) 2.338 16.024 ( 0.949 0.384 -1.357) 1.699 16.062 ( 0.291 0.325 0.474) 0.644 18.268 ( 0.223 0.128 -0.371) 0.451 19.006 ( -0.015 -0.996 0.747) 1.245 19.060 ( -0.581 0.474 -0.719) 1.039 24.645 ( -2.037 0.453 -0.441) 2.133 24.716 ( -3.073 -1.682 2.549) 4.333 24.842 ( 2.404 -0.270 1.622) 2.912 24.984 ( 0.434 -1.199 0.191) 1.290 25.161 ( -2.627 1.480 -1.699) 3.461 25.418 ( 2.722 0.503 -0.462) 2.807 40.056 ( -1.220 1.372 -1.099) 2.140 40.168 ( -2.819 -3.518 2.431) 5.122 40.328 ( 2.918 -0.060 1.959) 3.515 40.560 ( -0.150 -0.643 0.566) 0.870 41.148 ( 0.144 2.896 -11.602) 11.959 42.504 ( 0.841 0.307 -0.287) 0.940 43.718 ( 1.437 2.913 -4.848) 5.836 43.791 ( 3.623 1.825 3.000) 5.045 44.180 ( -1.367 2.880 -2.473) 4.035 44.403 ( -1.410 -2.991 -1.080) 3.479 45.078 ( -1.499 -3.088 21.129) 21.406 45.463 ( -2.049 -3.134 4.271) 5.680 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.000 -0.946 24.840) 24.858 1.570 ( -0.000 7.904 7.601) 10.965 1.999 ( -0.000 18.470 10.347) 21.171 2.083 ( -0.000 -3.011 10.441) 10.867 2.253 ( -0.000 15.591 7.753) 17.412 2.528 ( -0.000 -0.439 8.694) 8.705 2.761 ( -0.000 -4.049 16.581) 17.068 2.773 ( -0.000 3.783 9.399) 10.131 3.262 ( 0.000 -1.794 -2.943) 3.447 3.368 ( -0.000 4.230 -1.714) 4.564 3.634 ( -0.000 8.620 18.966) 20.833 4.040 ( 0.000 -13.046 -1.339) 13.114 4.053 ( 0.000 -5.920 0.999) 6.004 4.169 ( 0.000 -5.289 -4.405) 6.883 4.234 ( -0.000 3.909 6.182) 7.314 4.431 ( -0.000 -2.200 8.282) 8.569 4.623 ( 0.000 -3.835 -2.201) 4.421 4.682 ( 0.000 -1.776 0.231) 1.791 4.870 ( -0.000 -0.260 6.438) 6.443 4.987 ( -0.000 10.845 -6.356) 12.570 5.041 ( 0.000 3.906 -5.043) 6.379 5.285 ( -0.000 0.402 7.821) 7.831 5.422 ( -0.000 1.282 8.858) 8.951 5.483 ( 0.000 -4.019 -10.450) 11.196 5.752 ( -0.000 5.902 -3.823) 7.032 5.801 ( 0.000 -2.108 -6.032) 6.390 5.988 ( 0.000 3.359 -6.915) 7.687 6.185 ( 0.000 2.077 -8.916) 9.155 7.144 ( 0.000 0.122 -6.266) 6.267 7.309 ( 0.000 -11.457 0.523) 11.469 7.689 ( 0.000 -1.984 0.111) 1.987 7.874 ( 0.000 -9.323 -0.583) 9.341 7.975 ( -0.000 2.040 4.756) 5.175 8.083 ( 0.000 0.630 -6.446) 6.477 8.104 ( 0.000 -2.328 -0.187) 2.336 8.156 ( -0.000 1.122 0.692) 1.318 8.213 ( 0.000 -3.339 -2.790) 4.351 8.729 ( 0.000 -14.432 -2.260) 14.608 9.042 ( 0.000 -2.143 -2.862) 3.575 10.868 ( -0.000 5.292 -0.527) 5.318 11.132 ( -0.000 14.218 0.035) 14.218 12.863 ( 0.000 -1.190 0.475) 1.282 14.723 ( -0.000 0.530 2.210) 2.273 15.980 ( 0.000 -1.404 -0.743) 1.588 16.060 ( 0.000 0.778 -0.710) 1.053 18.238 ( 0.000 0.430 -0.830) 0.935 19.027 ( -0.000 -0.192 0.579) 0.610 19.066 ( -0.000 0.450 0.869) 0.979 24.661 ( -0.000 -0.838 1.823) 2.006 24.793 ( -0.000 2.577 2.010) 3.268 24.939 ( -0.000 0.503 0.509) 0.716 25.017 ( -0.000 1.049 -0.326) 1.099 25.067 ( 0.000 -1.554 0.859) 1.776 25.403 ( 0.000 -1.924 -1.481) 2.428 40.055 ( -0.000 -1.791 1.413) 2.281 40.226 ( -0.000 3.540 1.582) 3.878 40.493 ( -0.000 0.575 2.998) 3.053 40.585 ( -0.000 1.366 -0.402) 1.424 40.668 ( 0.000 1.624 -5.467) 5.704 42.499 ( 0.000 -0.918 -0.402) 1.002 43.477 ( 0.000 -3.082 -3.830) 4.916 43.754 ( 0.000 3.490 -4.488) 5.685 44.056 ( 0.000 -0.076 -2.178) 2.179 44.259 ( -0.000 8.160 -3.168) 8.753 45.699 ( -0.000 -3.883 8.309) 9.171 46.076 ( 0.000 -16.035 7.726) 17.799 ======================= Grid point 95 (36/65) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -1.262 -4.929 21.963) 22.545 1.740 ( 5.251 8.553 4.240) 10.895 2.120 ( -1.073 -3.368 8.066) 8.807 2.278 ( 4.280 14.781 7.817) 17.260 2.402 ( -5.215 10.211 8.278) 14.141 2.659 ( 6.307 3.140 7.001) 9.933 2.745 ( -3.935 -6.624 7.647) 10.856 2.884 ( 2.303 1.069 5.283) 5.861 3.193 ( -0.522 -5.430 -4.160) 6.860 3.386 ( -4.513 4.690 2.343) 6.918 3.716 ( -4.719 -13.039 1.622) 13.961 3.900 ( -6.049 0.065 5.333) 8.064 3.985 ( -2.851 -2.851 -0.400) 4.052 4.194 ( 6.330 -1.571 -0.207) 6.525 4.337 ( 2.779 1.231 2.348) 3.841 4.439 ( -0.946 -3.553 1.816) 4.101 4.541 ( -7.288 1.118 6.574) 9.878 4.651 ( -1.426 -2.940 -0.103) 3.269 4.807 ( -9.959 -1.345 -5.545) 11.478 5.037 ( -0.229 8.186 -9.672) 12.673 5.059 ( 2.485 4.565 -2.467) 5.753 5.231 ( -4.915 -2.671 2.603) 6.170 5.455 ( 2.207 -2.526 1.195) 3.561 5.521 ( 6.264 0.226 3.482) 7.170 5.749 ( 2.481 3.285 -1.852) 4.514 5.877 ( 5.280 4.632 1.557) 7.194 5.997 ( 2.470 3.767 -4.012) 6.032 6.144 ( 1.507 0.844 -6.695) 6.914 7.073 ( -0.794 -0.584 -7.967) 8.028 7.232 ( -1.201 -7.446 5.052) 9.077 7.686 ( 1.457 -1.995 -0.039) 2.471 7.763 ( -2.191 -5.989 -0.568) 6.402 8.006 ( -3.228 2.723 -4.602) 6.246 8.034 ( 2.614 -1.679 -0.908) 3.237 8.072 ( 0.383 -3.159 0.735) 3.266 8.173 ( -0.471 0.848 -2.002) 2.225 8.200 ( 2.082 -2.831 2.217) 4.155 8.589 ( -0.874 -9.452 -1.700) 9.643 9.008 ( 0.518 -1.350 -1.988) 2.458 10.935 ( 2.810 5.603 -0.731) 6.310 11.251 ( 0.166 9.683 0.392) 9.692 12.848 ( -1.004 -1.095 0.474) 1.559 14.740 ( -0.334 0.108 1.475) 1.516 15.969 ( 0.707 -1.154 -0.325) 1.392 16.059 ( -0.254 0.782 -0.729) 1.099 18.239 ( 0.297 0.516 -0.537) 0.802 19.026 ( -0.471 -0.237 0.776) 0.938 19.076 ( 0.107 0.190 0.270) 0.347 24.676 ( 1.054 -0.913 1.535) 2.074 24.815 ( -1.097 1.578 0.223) 1.935 24.951 ( -0.701 1.730 0.490) 1.930 24.964 ( -4.156 -1.199 1.474) 4.570 25.121 ( 4.822 -0.059 -0.122) 4.824 25.367 ( -0.871 -1.795 -1.372) 2.421 40.061 ( 1.335 -1.712 1.355) 2.559 40.251 ( -1.800 3.080 0.521) 3.605 40.467 ( -6.285 -1.201 1.421) 6.555 40.553 ( -0.831 2.636 0.367) 2.788 40.758 ( 9.847 1.275 -3.524) 10.536 42.487 ( -0.048 -0.734 -0.341) 0.811 43.450 ( 2.593 -2.102 -1.791) 3.788 43.746 ( -0.195 3.170 -4.433) 5.453 44.066 ( 2.926 0.513 -1.306) 3.245 44.301 ( -0.725 7.872 -2.922) 8.429 45.695 ( -3.130 -4.848 5.689) 8.104 45.935 ( -7.762 -13.079 6.314) 16.468 ======================= Grid point 96 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -3.599 -10.455 15.180) 18.780 1.927 ( -2.368 14.196 4.910) 15.207 2.145 ( 0.574 -2.089 7.009) 7.336 2.386 ( -6.855 -5.091 7.483) 11.354 2.430 ( 0.317 -4.795 1.608) 5.067 2.762 ( -2.300 1.977 10.071) 10.518 2.826 ( 1.941 1.429 4.482) 5.089 2.938 ( 2.914 -2.004 -4.894) 6.039 3.097 ( -0.220 -1.278 0.045) 1.297 3.356 ( -1.963 4.158 -3.488) 5.771 3.466 ( -9.098 -9.720 -3.927) 13.881 3.836 ( -0.895 -7.339 0.791) 7.436 3.911 ( -7.647 0.373 2.194) 7.964 4.164 ( -5.617 -3.056 -3.693) 7.384 4.353 ( -3.689 -2.491 -0.901) 4.542 4.387 ( -0.400 2.353 -1.671) 2.913 4.554 ( -10.635 -0.043 -1.338) 10.718 4.578 ( 1.928 0.171 6.018) 6.322 4.635 ( -0.287 -1.326 4.123) 4.341 4.969 ( -4.644 5.882 -10.518) 12.915 5.108 ( 0.944 4.041 -1.549) 4.430 5.211 ( -1.440 -0.589 4.864) 5.106 5.484 ( 1.580 -1.982 2.392) 3.485 5.674 ( 10.247 -0.932 0.612) 10.307 5.813 ( 0.430 4.383 -0.276) 4.413 5.988 ( 6.787 -0.381 -6.487) 9.396 6.077 ( 3.372 4.086 3.590) 6.399 6.149 ( 2.636 1.222 -0.378) 2.930 6.999 ( -0.370 0.212 -6.152) 6.167 7.210 ( -0.331 -5.392 6.417) 8.388 7.700 ( 1.112 -1.370 0.697) 1.897 7.745 ( 3.543 3.486 -0.822) 5.038 7.924 ( -3.043 1.561 -6.062) 6.960 8.014 ( -1.284 -0.767 -3.484) 3.791 8.092 ( 0.455 0.075 2.575) 2.616 8.154 ( -0.882 0.979 -0.158) 1.327 8.225 ( 3.729 -5.658 2.636) 7.271 8.520 ( 2.745 -5.305 -2.505) 6.477 9.004 ( 1.375 -0.079 -1.118) 1.774 11.031 ( 2.701 6.299 -0.707) 6.890 11.303 ( -1.407 2.280 0.910) 2.829 12.824 ( -1.287 -0.957 0.438) 1.663 14.738 ( -0.927 -0.404 0.736) 1.251 15.975 ( 1.201 -0.675 -0.084) 1.380 16.056 ( -0.301 0.795 -0.581) 1.029 18.247 ( 0.493 0.489 -0.249) 0.737 19.022 ( -0.544 -0.373 0.887) 1.106 19.076 ( -0.093 0.015 -0.290) 0.305 24.702 ( 1.766 -0.921 1.245) 2.349 24.793 ( -2.565 1.275 -1.204) 3.107 24.889 ( -3.664 -2.198 1.041) 4.398 24.974 ( -0.430 1.165 1.614) 2.036 25.192 ( 3.937 0.507 -0.812) 4.051 25.328 ( -0.930 -0.939 -0.808) 1.549 40.084 ( 1.833 -1.317 0.932) 2.441 40.241 ( -2.646 2.737 -0.060) 3.807 40.365 ( -4.517 -3.131 0.577) 5.526 40.574 ( -0.833 1.938 1.353) 2.506 40.901 ( 9.355 2.329 -2.963) 10.086 42.480 ( 0.138 -0.282 -0.278) 0.419 43.490 ( 4.635 -0.656 0.801) 4.749 43.733 ( -0.293 3.194 -4.416) 5.458 44.129 ( 4.501 1.561 -0.554) 4.796 44.328 ( -1.161 5.586 -1.714) 5.957 45.597 ( -8.199 -5.521 2.125) 10.110 45.733 ( -9.047 -10.161 5.224) 14.573 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -7.264 -11.266 8.798) 16.034 1.930 ( -16.778 7.575 5.122) 19.108 2.170 ( -9.725 0.099 4.358) 10.657 2.183 ( -7.722 -18.721 9.153) 22.224 2.408 ( 6.653 -8.522 -2.079) 11.009 2.585 ( -15.273 -8.409 0.564) 17.444 2.707 ( -7.264 -6.438 -11.582) 15.111 3.001 ( -0.670 2.062 1.386) 2.573 3.142 ( -4.952 -1.694 4.398) 6.837 3.285 ( 2.744 4.833 -2.860) 6.250 3.429 ( 7.143 6.311 -4.674) 10.616 3.763 ( -2.394 -1.421 0.350) 2.806 3.799 ( -4.859 -2.529 2.358) 5.964 4.096 ( -1.842 -0.095 6.649) 6.900 4.219 ( -2.691 -1.971 -3.745) 5.015 4.378 ( -1.647 -0.086 -1.515) 2.239 4.472 ( -7.242 4.909 3.279) 9.343 4.653 ( 4.009 -2.242 3.545) 5.803 4.670 ( -0.815 -3.614 4.832) 6.089 4.884 ( -2.695 5.445 -3.399) 6.961 5.136 ( -0.044 2.078 0.153) 2.084 5.232 ( -1.084 2.793 2.375) 3.823 5.477 ( -1.299 -4.380 1.545) 4.822 5.793 ( 6.715 -3.782 -4.228) 8.790 5.827 ( -0.745 2.656 0.594) 2.822 5.997 ( 6.606 -1.909 -11.355) 13.275 6.184 ( 0.920 4.440 2.812) 5.336 6.244 ( 5.290 1.702 2.971) 6.302 6.966 ( 0.419 1.524 -3.318) 3.676 7.238 ( 2.592 -3.464 5.208) 6.771 7.703 ( 0.223 -1.202 0.565) 1.347 7.827 ( -0.161 0.478 -6.042) 6.063 7.914 ( 3.014 11.160 1.479) 11.654 7.952 ( -2.824 0.859 -1.334) 3.239 8.099 ( -0.764 -0.462 0.245) 0.926 8.182 ( 2.574 3.702 -0.466) 4.533 8.272 ( 5.440 -5.777 3.200) 8.556 8.515 ( 5.463 -3.454 -5.653) 8.587 9.029 ( 2.074 1.030 -0.664) 2.409 11.102 ( -1.650 7.212 -0.626) 7.425 11.270 ( -1.640 -5.318 1.549) 5.776 12.803 ( -0.649 -0.834 0.427) 1.140 14.718 ( -1.441 -0.715 0.416) 1.662 15.989 ( 1.192 0.026 -0.372) 1.249 16.057 ( -0.010 0.638 -0.069) 0.641 18.257 ( 0.454 0.347 -0.141) 0.588 19.015 ( -0.514 -0.834 0.598) 1.147 19.072 ( -0.181 0.215 -0.371) 0.465 24.721 ( -1.003 0.298 -0.266) 1.079 24.760 ( -0.015 -0.285 0.392) 0.485 24.828 ( -2.825 -2.008 1.346) 3.718 24.980 ( -0.249 -0.683 0.374) 0.818 25.224 ( -0.159 1.447 -1.023) 1.779 25.326 ( 2.007 0.010 -0.150) 2.013 40.098 ( -0.083 0.357 -0.569) 0.677 40.228 ( -1.286 -0.769 1.756) 2.309 40.289 ( -1.811 -2.179 0.212) 2.841 40.579 ( -0.936 0.053 0.818) 1.244 41.031 ( 6.603 3.711 -3.688) 8.424 42.482 ( 0.439 0.170 -0.225) 0.522 43.594 ( 5.739 1.253 3.053) 6.620 43.726 ( 0.164 3.729 -3.862) 5.371 44.205 ( 2.165 3.667 -1.557) 4.534 44.347 ( 0.780 0.618 1.115) 1.494 45.383 ( -12.612 -6.243 3.034) 14.396 45.579 ( -5.148 -7.137 2.363) 9.111 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -15.813 -6.609 -1.017) 17.169 1.593 ( -17.622 -19.654 7.236) 27.371 1.935 ( -11.112 -5.673 3.260) 12.895 2.094 ( -5.331 -11.497 9.764) 15.998 2.232 ( -17.709 -2.963 2.295) 18.102 2.368 ( -11.611 -2.010 -5.371) 12.951 2.500 ( -2.521 1.178 -0.884) 2.920 2.829 ( -13.689 -0.759 0.626) 13.724 3.246 ( 9.204 0.742 1.579) 9.368 3.342 ( -6.720 7.463 7.041) 12.265 3.495 ( 0.955 -2.135 -0.277) 2.356 3.745 ( 3.030 -7.453 -2.432) 8.405 3.883 ( 9.512 10.354 0.659) 14.075 4.121 ( -3.366 1.648 6.180) 7.228 4.241 ( 3.729 1.481 2.753) 4.866 4.359 ( 1.263 -0.444 0.558) 1.450 4.407 ( -4.920 2.023 -0.241) 5.325 4.601 ( -2.305 -5.043 -0.063) 5.545 4.743 ( 3.161 0.301 4.454) 5.470 4.916 ( 0.452 0.662 4.232) 4.307 5.141 ( -1.087 -0.200 0.062) 1.107 5.276 ( -0.880 6.987 1.740) 7.254 5.391 ( -4.737 -6.025 1.131) 7.747 5.741 ( -3.576 -1.603 -2.546) 4.674 5.853 ( 3.652 -3.475 -3.531) 6.154 5.996 ( 7.821 -0.454 -13.136) 15.295 6.232 ( -0.436 2.684 0.248) 2.730 6.359 ( 3.953 2.782 0.205) 4.838 6.991 ( 2.432 1.662 0.696) 3.027 7.289 ( 3.485 -2.730 0.478) 4.453 7.701 ( 0.589 -0.677 0.621) 1.091 7.779 ( -0.088 0.432 -3.510) 3.537 7.936 ( 0.137 0.281 0.848) 0.903 8.033 ( -2.161 7.325 0.938) 7.695 8.080 ( 0.091 -1.566 -0.360) 1.609 8.294 ( 5.407 2.291 -2.747) 6.483 8.342 ( 3.361 4.056 2.447) 5.808 8.541 ( 9.166 -1.388 -7.255) 11.772 9.070 ( 2.319 1.482 -0.814) 2.870 11.061 ( -7.676 0.763 -0.481) 7.729 11.221 ( -0.802 -3.402 1.713) 3.892 12.799 ( 0.578 -0.808 0.548) 1.135 14.691 ( -1.546 -0.635 0.717) 1.819 16.004 ( 0.892 0.651 -0.846) 1.391 16.065 ( 0.230 0.315 0.295) 0.489 18.263 ( 0.208 0.167 -0.273) 0.382 19.001 ( -0.308 -1.267 0.183) 1.317 19.070 ( -0.292 0.534 -0.081) 0.614 24.686 ( -2.564 1.304 -0.582) 2.935 24.764 ( -1.836 -2.159 2.453) 3.748 24.809 ( 1.906 -0.784 0.959) 2.274 24.961 ( -0.072 -2.097 -0.798) 2.245 25.215 ( -2.356 2.895 -0.272) 3.742 25.368 ( 3.127 -0.060 -0.516) 3.170 40.084 ( -1.489 1.874 -1.204) 2.680 40.190 ( -2.007 -4.418 2.166) 5.314 40.296 ( 2.311 -0.193 1.173) 2.599 40.559 ( -0.892 -1.714 -0.041) 1.932 41.098 ( 1.589 4.845 -5.830) 7.745 42.492 ( 0.670 0.359 -0.195) 0.785 43.695 ( 1.609 4.864 -3.384) 6.140 43.772 ( 3.824 2.359 2.355) 5.073 44.219 ( -2.094 4.088 -2.710) 5.333 44.371 ( 1.240 -3.778 1.086) 4.121 45.228 ( -4.840 -5.114 11.199) 13.228 45.480 ( -1.816 -5.278 1.668) 5.826 ======================= Grid point 103 (40/65) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.000 -12.045 17.610) 21.335 1.765 ( -0.000 4.611 1.412) 4.822 2.197 ( -0.000 -0.385 10.609) 10.616 2.441 ( -0.000 13.708 4.396) 14.396 2.616 ( -0.000 -1.700 4.175) 4.508 2.685 ( -0.000 16.660 5.860) 17.661 2.751 ( 0.000 -10.164 4.427) 11.087 2.836 ( 0.000 -2.708 -1.511) 3.101 3.105 ( 0.000 -6.579 -4.634) 8.047 3.502 ( -0.000 1.231 4.651) 4.812 3.610 ( 0.000 -17.137 -1.124) 17.174 3.968 ( 0.000 -0.740 -7.183) 7.221 3.989 ( 0.000 -2.923 1.419) 3.249 4.155 ( -0.000 3.115 5.623) 6.428 4.364 ( -0.000 2.493 2.445) 3.492 4.401 ( 0.000 -5.568 -2.142) 5.966 4.631 ( 0.000 -1.521 0.822) 1.729 4.632 ( 0.000 -2.594 -1.478) 2.985 4.857 ( 0.000 -1.038 -5.963) 6.053 5.006 ( -0.000 4.260 -2.907) 5.157 5.103 ( -0.000 9.130 -4.920) 10.372 5.286 ( -0.000 -1.759 3.118) 3.580 5.355 ( 0.000 -2.050 0.927) 2.250 5.549 ( -0.000 -0.081 3.565) 3.566 5.695 ( -0.000 1.464 -1.090) 1.825 5.905 ( -0.000 5.765 0.190) 5.768 6.003 ( -0.000 4.410 -0.698) 4.464 6.112 ( -0.000 1.574 -0.230) 1.591 7.000 ( 0.000 -1.221 -6.885) 6.992 7.243 ( -0.000 -3.853 6.679) 7.710 7.661 ( 0.000 -2.125 0.854) 2.290 7.728 ( 0.000 -5.786 0.930) 5.860 7.909 ( 0.000 -6.095 -3.134) 6.854 7.973 ( 0.000 0.963 -9.518) 9.566 8.107 ( -0.000 0.414 4.384) 4.403 8.173 ( 0.000 0.589 -0.692) 0.909 8.218 ( -0.000 -0.246 4.259) 4.266 8.527 ( 0.000 -4.524 -0.757) 4.587 8.982 ( 0.000 -0.605 -0.896) 1.081 10.941 ( -0.000 3.740 -0.964) 3.862 11.341 ( -0.000 8.186 -0.406) 8.196 12.850 ( 0.000 -0.959 0.184) 0.976 14.751 ( -0.000 -0.319 0.770) 0.833 15.954 ( 0.000 -0.780 0.219) 0.811 16.062 ( 0.000 0.725 -0.709) 1.014 18.238 ( -0.000 0.576 -0.287) 0.643 19.032 ( -0.000 -0.367 0.717) 0.805 19.078 ( 0.000 0.045 -0.138) 0.146 24.670 ( -0.000 -1.136 1.285) 1.715 24.835 ( -0.000 1.088 -0.498) 1.196 24.972 ( 0.000 0.750 -0.618) 0.971 25.025 ( 0.000 0.819 -0.808) 1.151 25.056 ( -0.000 -1.495 2.743) 3.124 25.349 ( 0.000 -1.175 -1.020) 1.555 40.046 ( 0.000 -1.659 1.287) 2.100 40.289 ( -0.000 2.025 -0.228) 2.038 40.570 ( 0.000 -1.110 -5.771) 5.877 40.596 ( 0.000 1.054 -1.011) 1.460 40.609 ( -0.000 2.858 6.120) 6.754 42.479 ( 0.000 -0.546 -0.167) 0.571 43.412 ( -0.000 -1.015 1.004) 1.428 43.743 ( 0.000 3.511 -4.062) 5.369 44.040 ( -0.000 0.689 -0.292) 0.748 44.355 ( -0.000 7.623 -2.908) 8.159 45.706 ( 0.000 -6.064 2.738) 6.654 45.920 ( 0.000 -11.590 3.105) 11.998 ======================= Grid point 104 (41/65) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -1.594 -14.664 10.789) 18.275 1.893 ( 11.863 1.552 -1.051) 12.011 2.256 ( -3.539 -3.018 13.593) 14.367 2.444 ( -8.315 -2.766 -1.528) 8.895 2.561 ( -8.049 -3.212 3.999) 9.545 2.754 ( 4.663 -6.346 -0.965) 7.934 2.786 ( 3.772 -5.425 -6.287) 9.120 2.895 ( 0.721 6.246 5.481) 8.341 3.074 ( 3.805 5.631 0.803) 6.843 3.386 ( -6.196 -11.436 -3.257) 13.408 3.467 ( -5.394 -2.920 -3.108) 6.876 3.887 ( -8.078 -2.535 1.378) 8.578 3.918 ( 2.226 -1.617 -7.402) 7.897 4.224 ( -2.296 1.939 -3.225) 4.408 4.314 ( 3.057 -4.220 -0.260) 5.217 4.405 ( -0.874 -0.309 1.460) 1.729 4.524 ( -3.415 -3.902 -5.189) 7.336 4.626 ( 0.903 -1.901 -0.376) 2.138 4.763 ( -3.384 1.737 -1.086) 3.956 5.016 ( -3.966 5.690 -3.682) 7.853 5.120 ( 0.379 5.320 -4.158) 6.763 5.285 ( -2.849 -0.771 3.659) 4.701 5.426 ( 5.072 -1.638 3.748) 6.516 5.577 ( 2.275 0.630 3.514) 4.233 5.766 ( 5.112 0.777 -1.279) 5.327 5.924 ( -1.663 2.438 -2.069) 3.604 6.078 ( 4.376 2.847 2.564) 5.816 6.160 ( 0.574 2.941 4.210) 5.168 6.956 ( 0.370 1.288 -4.353) 4.554 7.252 ( -2.366 -2.977 7.183) 8.128 7.680 ( 2.434 0.000 1.503) 2.861 7.714 ( 2.282 -0.171 1.018) 2.505 7.883 ( 1.195 -0.279 -6.231) 6.351 7.920 ( 3.925 -1.375 -3.386) 5.363 8.122 ( -1.653 -0.324 2.424) 2.952 8.143 ( -1.612 -0.641 -1.799) 2.499 8.271 ( 0.485 0.411 5.940) 5.974 8.476 ( -3.068 -0.844 -0.364) 3.202 8.985 ( 0.704 0.657 0.091) 0.967 10.997 ( 4.352 2.555 -0.902) 5.126 11.370 ( -2.531 3.076 -0.791) 4.062 12.835 ( -0.879 -0.790 -0.059) 1.184 14.746 ( -0.400 -0.832 0.050) 0.925 15.958 ( 0.611 -0.216 0.651) 0.918 16.061 ( -0.154 0.689 -0.637) 0.951 18.244 ( 0.268 0.531 -0.024) 0.596 19.032 ( -0.395 -0.507 0.739) 0.980 19.074 ( 0.015 -0.106 -0.609) 0.618 24.678 ( 1.165 -1.255 1.013) 1.989 24.827 ( -1.412 1.273 -1.169) 2.232 24.926 ( -3.066 -1.899 -1.554) 3.927 25.002 ( -1.296 -0.137 0.927) 1.600 25.128 ( 4.414 0.299 1.157) 4.573 25.332 ( -0.733 0.106 -0.438) 0.860 40.053 ( 1.373 -1.425 1.135) 2.281 40.291 ( -1.153 1.800 -0.746) 2.264 40.426 ( -6.644 -2.269 -2.549) 7.469 40.603 ( -0.133 0.234 0.081) 0.281 40.777 ( 8.139 3.443 2.679) 9.234 42.476 ( 0.048 -0.089 -0.023) 0.104 43.449 ( 2.682 0.394 3.578) 4.489 43.739 ( -0.602 3.900 -3.834) 5.502 44.077 ( 3.306 1.067 0.765) 3.557 44.385 ( -1.272 5.760 -2.257) 6.316 45.631 ( -2.962 -6.409 -1.318) 7.183 45.791 ( -5.825 -9.681 1.049) 11.347 ======================= Grid point 105 (42/65) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -2.431 -14.799 6.241) 16.245 2.078 ( 9.546 -10.941 -5.839) 15.650 2.200 ( -6.780 -13.706 3.534) 15.694 2.278 ( -6.643 1.700 9.290) 11.546 2.358 ( -11.805 -4.673 0.087) 12.697 2.603 ( -2.877 -11.172 -8.159) 14.130 2.646 ( -4.426 -10.949 -8.932) 14.807 3.042 ( 3.860 4.636 3.249) 6.852 3.126 ( -1.116 -10.867 -1.682) 11.053 3.305 ( 0.181 10.870 1.451) 10.967 3.382 ( 0.419 6.929 -4.034) 8.028 3.747 ( -4.914 -0.910 0.120) 4.999 3.897 ( 2.100 -4.488 -2.280) 5.455 4.168 ( -2.947 3.365 0.356) 4.487 4.252 ( -6.857 -0.738 -5.575) 8.868 4.361 ( 1.709 -0.355 -0.166) 1.753 4.528 ( 5.675 -6.125 -0.006) 8.349 4.610 ( -1.827 -1.001 2.464) 3.226 4.763 ( -2.243 1.562 2.825) 3.931 4.941 ( -4.235 5.004 -5.090) 8.299 5.144 ( 0.789 1.429 -0.678) 1.768 5.272 ( 0.717 1.157 -0.973) 1.673 5.467 ( -0.247 -2.979 1.697) 3.437 5.685 ( 3.011 0.576 7.702) 8.289 5.807 ( 3.625 -1.503 -4.789) 6.192 5.880 ( -2.801 0.562 -2.241) 3.631 6.198 ( 4.396 0.884 2.325) 5.051 6.240 ( 1.330 4.955 3.348) 6.126 6.953 ( 0.329 2.882 -2.493) 3.825 7.251 ( -1.541 -1.464 5.044) 5.474 7.704 ( 0.083 -0.499 1.836) 1.904 7.770 ( 1.264 -0.690 -3.687) 3.958 7.937 ( 7.306 8.773 -1.082) 11.468 7.962 ( 1.856 1.303 -0.857) 2.424 8.094 ( 0.423 -2.182 0.498) 2.278 8.136 ( 1.030 0.195 1.647) 1.952 8.321 ( -2.706 1.572 7.542) 8.165 8.410 ( -1.733 0.587 -5.013) 5.336 9.014 ( 1.192 1.758 0.460) 2.173 11.097 ( 5.975 1.441 -0.110) 6.147 11.302 ( -5.460 -2.345 -0.951) 6.018 12.811 ( -1.064 -0.657 -0.166) 1.261 14.727 ( -0.664 -1.144 -0.274) 1.351 15.976 ( 0.787 0.439 0.550) 1.056 16.061 ( -0.023 0.571 -0.313) 0.651 18.254 ( 0.325 0.390 0.094) 0.516 19.020 ( -0.790 -0.942 0.246) 1.254 19.071 ( 0.207 0.106 -0.365) 0.433 24.700 ( 2.071 -1.279 0.890) 2.592 24.795 ( -2.878 1.764 -1.722) 3.789 24.852 ( -2.076 -2.840 -0.354) 3.535 24.980 ( -1.121 -1.538 0.181) 1.912 25.205 ( 3.649 0.940 0.433) 3.793 25.323 ( -0.914 1.215 0.072) 1.522 40.078 ( 1.903 -0.813 0.788) 2.214 40.275 ( -3.102 2.203 -1.567) 4.115 40.297 ( -2.923 -4.013 -0.488) 4.989 40.591 ( -0.799 -1.280 0.022) 1.509 40.952 ( 6.729 4.508 1.767) 8.289 42.479 ( 0.181 0.363 0.035) 0.407 43.559 ( 4.857 2.020 5.115) 7.338 43.736 ( -0.481 4.562 -3.536) 5.792 44.165 ( 4.817 1.462 1.371) 5.217 44.380 ( -2.347 2.423 -1.183) 3.575 45.477 ( -6.204 -6.206 -4.056) 9.667 45.608 ( -6.553 -7.942 0.143) 10.298 ======================= Grid point 106 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -5.400 -9.353 0.000) 10.800 1.650 ( -16.394 -28.396 -0.000) 32.789 2.053 ( -7.013 -12.147 0.000) 14.026 2.122 ( -6.962 -12.058 0.000) 13.923 2.369 ( -2.303 -3.989 0.000) 4.606 2.444 ( -2.107 -3.650 0.000) 4.215 2.503 ( 3.838 6.648 -0.000) 7.676 2.991 ( -3.783 -6.552 0.000) 7.565 3.143 ( 2.180 3.776 -0.000) 4.360 3.387 ( -1.510 -2.615 -0.000) 3.019 3.420 ( 3.243 5.617 0.000) 6.486 3.820 ( 6.186 10.714 0.000) 12.372 3.831 ( -3.290 -5.699 -0.000) 6.581 4.156 ( 0.243 0.421 -0.000) 0.486 4.220 ( 2.414 4.181 0.000) 4.827 4.378 ( 0.549 0.951 0.000) 1.098 4.484 ( -2.996 -5.190 0.000) 5.993 4.581 ( -2.254 -3.904 0.000) 4.508 4.749 ( -0.135 -0.234 0.000) 0.270 4.928 ( 0.650 1.126 0.000) 1.300 5.151 ( -0.276 -0.478 0.000) 0.552 5.329 ( 2.932 5.079 0.000) 5.865 5.413 ( -2.554 -4.424 0.000) 5.109 5.734 ( -1.883 -3.261 0.000) 3.765 5.815 ( 2.032 3.519 -0.000) 4.063 5.829 ( -1.540 -2.668 -0.000) 3.081 6.251 ( 0.637 1.104 0.000) 1.274 6.341 ( 2.802 4.854 0.000) 5.605 6.981 ( 1.541 2.668 0.000) 3.081 7.250 ( -0.407 -0.706 0.000) 0.815 7.704 ( -0.362 -0.627 0.000) 0.724 7.752 ( -0.162 -0.280 -0.000) 0.323 7.940 ( -0.670 -1.161 0.000) 1.341 8.066 ( -0.191 -0.332 0.000) 0.383 8.174 ( 0.573 0.992 -0.000) 1.146 8.181 ( 3.797 6.576 0.000) 7.594 8.369 ( 0.064 0.111 0.000) 0.128 8.397 ( 5.270 9.127 -0.000) 10.539 9.055 ( 1.231 2.132 0.000) 2.462 11.146 ( -5.151 -8.922 0.000) 10.302 11.198 ( 2.094 3.626 -0.000) 4.187 12.792 ( -0.345 -0.598 0.000) 0.690 14.704 ( -0.618 -1.071 0.000) 1.236 15.996 ( 0.542 0.939 0.000) 1.084 16.066 ( 0.185 0.320 -0.000) 0.369 18.261 ( 0.128 0.221 0.000) 0.255 18.998 ( -0.661 -1.145 0.000) 1.322 19.074 ( 0.163 0.283 0.000) 0.327 24.724 ( 0.084 0.145 0.000) 0.168 24.757 ( -0.341 -0.591 -0.000) 0.682 24.806 ( -1.018 -1.763 -0.000) 2.035 24.946 ( -1.116 -1.933 0.000) 2.232 25.259 ( 1.094 1.894 0.000) 2.187 25.328 ( 0.460 0.797 0.000) 0.920 40.103 ( 0.496 0.859 -0.000) 0.992 40.192 ( -2.299 -3.981 0.000) 4.597 40.281 ( 0.301 0.521 0.000) 0.601 40.558 ( -1.251 -2.167 0.000) 2.502 41.083 ( 2.915 5.048 0.000) 5.829 42.488 ( 0.314 0.544 0.000) 0.628 43.692 ( 2.915 5.049 0.000) 5.830 43.761 ( 2.012 3.484 0.000) 4.023 44.253 ( 1.768 3.062 0.000) 3.536 44.338 ( -1.680 -2.911 -0.000) 3.361 45.299 ( -4.051 -7.017 0.000) 8.102 45.470 ( -3.005 -5.204 0.000) 6.009 ======================= Grid point 113 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 -18.520 7.457) 19.965 1.753 ( 0.000 -3.827 -4.192) 5.676 2.328 ( -0.000 -11.590 14.957) 18.922 2.441 ( 0.000 -7.003 -10.341) 12.489 2.589 ( 0.000 -13.487 -10.390) 17.025 2.637 ( -0.000 -2.982 2.568) 3.935 2.670 ( 0.000 -6.167 2.117) 6.520 2.931 ( 0.000 -1.863 0.940) 2.087 3.134 ( -0.000 5.138 4.042) 6.538 3.339 ( 0.000 3.493 -3.869) 5.213 3.493 ( 0.000 -4.134 0.652) 4.185 3.720 ( 0.000 -3.496 -21.262) 21.548 3.983 ( -0.000 -0.787 2.006) 2.155 4.207 ( 0.000 2.068 -2.409) 3.175 4.262 ( -0.000 -3.965 3.363) 5.199 4.357 ( 0.000 -6.682 -3.820) 7.697 4.540 ( 0.000 2.510 -6.908) 7.350 4.567 ( 0.000 -0.632 -2.058) 2.153 4.720 ( 0.000 0.084 -5.134) 5.135 5.085 ( 0.000 4.548 -11.199) 12.088 5.114 ( -0.000 3.502 2.481) 4.292 5.264 ( 0.000 -3.831 -4.159) 5.654 5.520 ( -0.000 4.407 13.663) 14.356 5.554 ( 0.000 -4.546 2.863) 5.372 5.785 ( -0.000 4.221 6.175) 7.480 5.952 ( -0.000 -0.371 0.424) 0.564 6.075 ( -0.000 2.906 1.632) 3.333 6.225 ( -0.000 3.620 4.599) 5.853 6.949 ( -0.000 3.808 -2.458) 4.532 7.327 ( -0.000 -1.310 8.136) 8.240 7.651 ( -0.000 0.108 1.404) 1.408 7.709 ( -0.000 -0.660 2.584) 2.667 7.827 ( 0.000 1.235 -8.455) 8.544 7.882 ( -0.000 4.767 0.700) 4.818 8.135 ( -0.000 -0.311 0.447) 0.545 8.154 ( 0.000 -0.034 -1.903) 1.903 8.296 ( -0.000 -0.621 5.021) 5.059 8.546 ( -0.000 2.257 4.622) 5.144 8.996 ( -0.000 1.743 1.159) 2.093 10.962 ( 0.000 0.615 -1.264) 1.406 11.396 ( 0.000 -0.313 -1.721) 1.749 12.834 ( 0.000 -0.423 -0.480) 0.640 14.736 ( 0.000 -1.368 -0.654) 1.516 15.962 ( -0.000 0.290 1.304) 1.336 16.062 ( 0.000 0.635 -0.695) 0.941 18.248 ( -0.000 0.501 0.220) 0.547 19.038 ( -0.000 -0.471 0.929) 1.042 19.063 ( 0.000 -0.357 -1.178) 1.231 24.663 ( 0.000 -1.433 0.706) 1.598 24.838 ( 0.000 0.745 -0.934) 1.195 24.908 ( 0.000 -2.400 -3.654) 4.371 25.020 ( 0.000 0.521 -1.271) 1.373 25.103 ( -0.000 -1.112 3.791) 3.950 25.344 ( -0.000 1.570 0.126) 1.575 40.039 ( -0.000 -1.215 1.037) 1.597 40.302 ( 0.000 0.297 -0.565) 0.638 40.432 ( 0.000 -2.249 -6.046) 6.451 40.589 ( 0.000 0.611 -1.467) 1.589 40.796 ( -0.000 3.133 8.774) 9.317 42.477 ( -0.000 0.306 0.184) 0.357 43.475 ( -0.000 1.414 5.638) 5.812 43.752 ( 0.000 4.347 -3.440) 5.544 44.069 ( -0.000 1.089 1.647) 1.974 44.425 ( -0.000 4.124 -1.809) 4.504 45.562 ( 0.000 -6.771 -5.831) 8.936 45.752 ( 0.000 -7.683 -2.364) 8.038 ======================= Grid point 114 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -0.074 -20.152 4.166) 20.579 1.746 ( 10.765 -9.704 -7.276) 16.217 2.199 ( -7.516 -13.451 -4.867) 16.159 2.336 ( 1.099 -16.953 -6.612) 18.230 2.365 ( -1.573 -11.104 6.477) 12.951 2.512 ( -6.869 -14.002 -7.680) 17.385 2.559 ( -4.626 -5.312 -0.611) 7.070 2.878 ( 4.326 -13.179 -3.442) 14.291 3.195 ( -0.694 6.626 3.634) 7.589 3.349 ( -0.466 -0.422 -11.132) 11.150 3.448 ( 0.989 9.323 1.587) 9.508 3.692 ( 9.070 2.847 -6.526) 11.531 3.898 ( -10.489 0.834 2.767) 10.880 4.202 ( -0.810 -5.461 -6.143) 8.259 4.235 ( 0.992 3.452 -2.743) 4.519 4.348 ( 7.958 -5.304 -1.452) 9.673 4.415 ( -7.371 2.421 -1.497) 7.901 4.617 ( 1.869 -0.356 1.763) 2.594 4.740 ( 3.668 2.300 -3.858) 5.799 4.988 ( -3.149 2.234 -9.819) 10.551 5.143 ( -0.250 0.535 -0.176) 0.616 5.217 ( 2.395 -1.261 -3.230) 4.214 5.489 ( -3.263 -4.898 2.816) 6.524 5.693 ( 4.519 -0.993 6.307) 7.822 5.864 ( -3.784 5.239 7.377) 9.808 5.930 ( -3.128 -0.136 4.722) 5.665 6.156 ( 4.273 1.824 1.538) 4.894 6.298 ( 0.193 4.655 2.926) 5.502 6.969 ( -0.236 4.266 -1.658) 4.583 7.337 ( -4.392 0.235 4.356) 6.190 7.715 ( 1.008 -0.213 2.414) 2.625 7.729 ( 1.483 0.599 0.424) 1.654 7.830 ( 7.221 3.054 -2.910) 8.363 7.961 ( 1.595 6.251 -1.042) 6.535 8.115 ( -2.298 -0.207 -0.688) 2.407 8.160 ( 0.989 3.605 3.240) 4.947 8.338 ( 0.938 -0.543 2.519) 2.742 8.559 ( -7.054 3.933 5.592) 9.824 9.031 ( 0.330 2.596 1.477) 3.005 10.996 ( 5.350 -1.182 -0.726) 5.527 11.333 ( -3.136 -4.025 -2.047) 5.498 12.820 ( -0.865 -0.071 -0.697) 1.113 14.714 ( -0.070 -1.708 -0.977) 1.968 15.982 ( 0.288 0.759 1.410) 1.627 16.062 ( 0.020 0.553 -0.554) 0.783 18.256 ( 0.140 0.397 0.341) 0.542 19.028 ( -1.080 -0.785 -0.024) 1.335 19.059 ( 0.766 -0.165 -0.345) 0.856 24.665 ( 1.340 -1.512 0.564) 2.097 24.826 ( -0.291 -1.955 -1.033) 2.230 24.840 ( -2.341 0.192 -3.500) 4.215 24.995 ( -1.707 -0.636 -0.123) 1.826 25.153 ( 3.522 -0.857 1.909) 4.097 25.359 ( -0.845 2.499 0.474) 2.680 40.050 ( 1.473 -0.874 0.977) 1.972 40.284 ( -0.961 -3.344 -0.745) 3.558 40.331 ( -3.886 1.293 -4.375) 5.993 40.583 ( -0.059 -0.612 -0.950) 1.131 40.939 ( 4.436 3.153 8.077) 9.739 42.484 ( 0.002 0.663 0.260) 0.712 43.567 ( 2.771 2.368 6.506) 7.457 43.760 ( -0.550 4.797 -3.274) 5.834 44.124 ( 3.410 0.993 2.338) 4.252 44.424 ( -1.881 1.380 -1.098) 2.579 45.418 ( -2.141 -5.816 -10.443) 12.144 45.623 ( -4.368 -6.160 -3.577) 8.356 ======================= Grid point 122 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 -23.832 1.894) 23.907 1.480 ( 0.000 -12.767 -10.534) 16.551 2.060 ( 0.000 -10.128 -12.216) 15.869 2.080 ( 0.000 -20.302 -10.441) 22.829 2.296 ( 0.000 -23.456 10.217) 25.585 2.410 ( 0.000 -14.305 -6.001) 15.513 2.533 ( 0.000 -11.340 2.466) 11.605 2.641 ( 0.000 -15.618 -9.136) 18.094 3.045 ( 0.000 -11.873 -21.334) 24.416 3.317 ( -0.000 7.871 1.615) 8.035 3.542 ( -0.000 3.708 5.439) 6.583 3.730 ( -0.000 19.294 -0.069) 19.294 4.013 ( 0.000 -4.210 -9.042) 9.974 4.087 ( -0.000 0.374 2.116) 2.149 4.216 ( 0.000 0.961 -1.336) 1.646 4.279 ( -0.000 -0.132 2.557) 2.561 4.502 ( 0.000 1.809 -4.749) 5.081 4.626 ( -0.000 6.082 2.857) 6.719 4.695 ( -0.000 0.431 -0.096) 0.442 4.925 ( 0.000 0.499 -11.349) 11.360 5.144 ( 0.000 -1.120 -4.043) 4.196 5.146 ( 0.000 -1.515 -0.486) 1.591 5.501 ( 0.000 -7.812 5.178) 9.372 5.649 ( 0.000 -2.666 -2.021) 3.346 5.996 ( -0.000 0.705 8.031) 8.062 6.062 ( -0.000 4.916 12.333) 13.277 6.140 ( -0.000 2.492 -0.300) 2.510 6.367 ( -0.000 5.246 2.677) 5.890 6.998 ( -0.000 4.523 -2.036) 4.960 7.420 ( -0.000 0.837 1.631) 1.833 7.704 ( -0.000 1.215 1.943) 2.291 7.750 ( 0.000 1.039 -2.629) 2.827 7.785 ( -0.000 4.833 2.679) 5.526 7.995 ( -0.000 4.896 -1.077) 5.013 8.120 ( 0.000 -0.139 -1.749) 1.754 8.235 ( -0.000 7.644 4.401) 8.820 8.360 ( -0.000 -1.034 4.842) 4.951 8.713 ( -0.000 4.966 6.842) 8.455 9.070 ( -0.000 3.183 1.835) 3.674 10.924 ( 0.000 -2.406 -1.143) 2.664 11.289 ( 0.000 -6.953 -2.069) 7.254 12.822 ( 0.000 0.583 -1.039) 1.192 14.686 ( 0.000 -2.079 -1.289) 2.446 16.002 ( -0.000 0.923 1.791) 2.015 16.062 ( 0.000 0.533 -0.640) 0.833 18.262 ( -0.000 0.348 0.449) 0.568 19.031 ( 0.000 -0.414 -1.575) 1.628 19.047 ( -0.000 -0.528 1.215) 1.325 24.644 ( 0.000 -1.555 0.409) 1.608 24.775 ( 0.000 -4.095 -2.792) 4.957 24.852 ( 0.000 2.152 -2.262) 3.122 25.004 ( 0.000 0.344 -1.421) 1.462 25.130 ( -0.000 -2.121 3.274) 3.901 25.396 ( -0.000 2.804 0.578) 2.863 40.038 ( -0.000 -0.623 0.881) 1.079 40.244 ( 0.000 -4.784 -1.995) 5.183 40.344 ( 0.000 2.586 -3.762) 4.565 40.573 ( 0.000 0.292 -1.412) 1.441 41.009 ( -0.000 1.164 12.040) 12.096 42.494 ( -0.000 0.888 0.351) 0.955 43.625 ( -0.000 2.454 6.968) 7.387 43.780 ( -0.000 4.594 -3.164) 5.578 44.125 ( -0.000 0.927 2.452) 2.621 44.436 ( 0.000 -1.261 -0.072) 1.264 45.280 ( 0.000 -2.933 -16.799) 17.053 45.566 ( 0.000 -4.633 -6.018) 7.595 ======================= Grid point 151 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.000 0.000 21.694) 21.694 1.231 ( -0.000 0.000 21.694) 21.694 1.445 ( -0.000 0.000 12.447) 12.447 1.904 ( -0.000 0.000 1.455) 1.455 2.030 ( -0.000 0.000 32.544) 32.544 2.493 ( -0.000 0.000 16.619) 16.619 2.493 ( -0.000 0.000 16.619) 16.619 2.812 ( -0.000 0.000 24.640) 24.640 2.812 ( -0.000 0.000 24.640) 24.640 3.380 ( 0.000 -0.000 -4.961) 4.961 3.380 ( 0.000 -0.000 -4.961) 4.961 4.090 ( -0.000 0.000 10.251) 10.251 4.244 ( -0.000 0.000 5.952) 5.952 4.244 ( -0.000 0.000 5.952) 5.952 4.310 ( -0.000 0.000 0.992) 0.992 4.589 ( 0.000 -0.000 -4.762) 4.762 4.589 ( 0.000 -0.000 -4.762) 4.762 4.787 ( -0.000 0.000 5.350) 5.350 4.849 ( 0.000 -0.000 -0.978) 0.978 4.849 ( 0.000 -0.000 -0.978) 0.978 4.864 ( 0.000 -0.000 -6.881) 6.881 5.267 ( -0.000 0.000 12.332) 12.332 5.347 ( -0.000 0.000 3.162) 3.162 5.347 ( -0.000 0.000 3.162) 3.162 5.890 ( 0.000 -0.000 -10.695) 10.695 5.890 ( 0.000 -0.000 -10.695) 10.695 6.094 ( 0.000 -0.000 -10.802) 10.802 6.094 ( 0.000 -0.000 -10.802) 10.802 7.219 ( 0.000 -0.000 -7.384) 7.384 7.697 ( 0.000 -0.000 -2.168) 2.168 7.765 ( -0.000 0.000 0.405) 0.405 7.765 ( -0.000 0.000 0.405) 0.405 8.100 ( -0.000 0.000 0.381) 0.381 8.100 ( -0.000 0.000 0.381) 0.381 8.120 ( 0.000 -0.000 -0.788) 0.788 8.120 ( 0.000 -0.000 -0.788) 0.788 8.284 ( 0.000 -0.000 -4.219) 4.219 9.097 ( 0.000 -0.000 -1.853) 1.853 9.250 ( 0.000 -0.000 -3.308) 3.308 10.730 ( 0.000 -0.000 -0.880) 0.880 10.730 ( 0.000 -0.000 -0.880) 0.880 12.891 ( -0.000 0.000 0.183) 0.183 14.687 ( -0.000 0.000 3.168) 3.168 16.033 ( 0.000 -0.000 -0.980) 0.980 16.033 ( 0.000 -0.000 -0.980) 0.980 18.238 ( 0.000 -0.000 -1.226) 1.226 19.034 ( -0.000 0.000 1.169) 1.169 19.034 ( -0.000 0.000 1.169) 1.169 24.683 ( -0.000 0.000 2.891) 2.891 24.683 ( -0.000 0.000 2.891) 2.891 24.973 ( 0.000 -0.000 -0.785) 0.785 24.973 ( 0.000 -0.000 -0.785) 0.785 25.083 ( -0.000 0.000 1.890) 1.890 25.455 ( 0.000 -0.000 -1.416) 1.416 40.107 ( -0.000 0.000 2.170) 2.170 40.107 ( -0.000 0.000 2.170) 2.170 40.532 ( 0.000 -0.000 -0.916) 0.916 40.532 ( 0.000 -0.000 -0.916) 0.916 40.592 ( -0.000 0.000 0.116) 0.116 42.522 ( 0.000 -0.000 -0.394) 0.394 43.643 ( 0.000 -0.000 -4.964) 4.964 43.643 ( 0.000 -0.000 -4.964) 4.964 44.100 ( 0.000 -0.000 -3.105) 3.105 44.100 ( 0.000 -0.000 -3.105) 3.105 45.698 ( -0.000 0.000 10.907) 10.907 46.488 ( 0.000 -0.000 -0.103) 0.103 ======================= Grid point 152 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -1.626 -0.939 18.720) 18.814 1.552 ( 8.841 5.104 17.660) 20.398 1.677 ( 10.458 6.038 12.650) 17.488 1.965 ( 2.908 1.679 4.157) 5.344 2.242 ( -1.860 -1.074 23.141) 23.240 2.583 ( -0.054 -0.031 12.907) 12.907 2.698 ( 2.990 1.726 14.761) 15.160 2.762 ( -11.581 -6.686 26.775) 29.928 3.273 ( 9.321 5.382 7.917) 13.361 3.288 ( -1.853 -1.070 -6.703) 7.036 3.452 ( 7.721 4.458 10.097) 13.470 4.114 ( -12.571 -7.258 3.717) 14.984 4.186 ( 1.782 1.029 7.369) 7.651 4.304 ( -2.413 -1.393 -0.729) 2.880 4.312 ( -0.557 -0.322 3.152) 3.217 4.482 ( -1.715 -0.990 2.397) 3.110 4.617 ( -1.494 -0.862 -3.608) 3.999 4.690 ( -4.876 -2.815 -6.184) 8.363 4.842 ( -1.238 -0.715 5.799) 5.973 4.907 ( 4.498 2.597 -3.320) 6.164 4.910 ( 4.701 2.714 -2.462) 5.961 5.311 ( -3.877 -2.238 7.954) 9.127 5.386 ( 3.233 1.866 3.537) 5.142 5.462 ( 3.911 2.258 3.307) 5.598 5.709 ( -1.723 -0.995 -8.543) 8.772 5.895 ( -4.024 -2.323 -9.270) 10.370 5.921 ( 6.103 3.524 -10.653) 12.773 6.114 ( 5.064 2.924 -10.587) 12.095 7.147 ( -0.791 -0.457 -7.303) 7.360 7.513 ( -9.323 -5.383 -1.005) 10.812 7.797 ( 0.900 0.520 -0.189) 1.056 7.829 ( 2.496 1.441 -0.674) 2.960 8.055 ( -3.917 -2.261 -0.451) 4.545 8.058 ( -3.405 -1.966 -0.682) 3.990 8.102 ( -1.452 -0.838 0.337) 1.710 8.147 ( 2.336 1.349 -1.399) 3.039 8.269 ( 1.025 0.592 -1.891) 2.231 9.047 ( -6.381 -3.684 -0.563) 7.389 9.098 ( -5.308 -3.065 -4.974) 7.894 10.741 ( 2.396 1.383 -0.818) 2.885 10.875 ( 11.272 6.508 -0.760) 13.038 12.882 ( -1.030 -0.595 0.432) 1.266 14.715 ( 0.126 0.073 2.841) 2.844 16.013 ( -0.370 -0.213 -0.674) 0.798 16.037 ( 0.386 0.223 -1.137) 1.221 18.231 ( 0.302 0.174 -1.091) 1.145 19.029 ( -0.756 -0.436 1.231) 1.509 19.059 ( 0.709 0.409 0.826) 1.163 24.691 ( -0.274 -0.158 2.604) 2.623 24.736 ( 1.190 0.687 2.943) 3.248 24.936 ( -1.332 -0.769 -1.004) 1.837 24.981 ( -0.587 -0.339 0.173) 0.700 25.109 ( 1.532 0.885 1.099) 2.083 25.432 ( -1.010 -0.583 -1.574) 1.959 40.108 ( -0.294 -0.170 2.288) 2.313 40.146 ( 0.368 0.212 2.019) 2.063 40.498 ( -2.747 -1.586 0.874) 3.290 40.500 ( -0.745 -0.430 -0.915) 1.255 40.684 ( 7.260 4.191 -2.659) 8.794 42.514 ( -0.443 -0.256 -0.424) 0.664 43.563 ( -0.721 -0.416 -4.606) 4.681 43.662 ( 2.593 1.497 -4.753) 5.617 44.088 ( 2.216 1.279 -2.843) 3.825 44.098 ( 1.453 0.839 -3.272) 3.677 45.761 ( -2.849 -1.645 10.568) 11.068 46.349 ( -12.299 -7.101 2.897) 14.494 ======================= Grid point 153 (49/65) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.743 0.429 13.768) 13.795 1.829 ( 2.100 1.213 15.928) 16.112 1.996 ( 3.940 2.275 13.296) 14.053 2.098 ( 8.360 4.827 8.428) 12.815 2.386 ( 4.017 2.319 9.349) 10.436 2.692 ( 0.545 0.315 9.459) 9.480 2.800 ( -5.406 -3.121 26.779) 27.497 2.833 ( -0.146 -0.084 8.463) 8.464 3.210 ( 0.743 0.429 -7.749) 7.796 3.332 ( -1.236 -0.714 -0.171) 1.437 3.771 ( 6.270 3.620 11.654) 13.720 3.812 ( -17.606 -10.165 1.950) 20.423 4.127 ( -5.438 -3.140 -2.903) 6.918 4.325 ( -1.666 -0.962 2.490) 3.147 4.394 ( 5.627 3.249 8.709) 10.866 4.446 ( -6.805 -3.929 -3.032) 8.422 4.465 ( -2.801 -1.617 1.472) 3.554 4.621 ( -0.815 -0.470 -4.290) 4.392 4.707 ( -12.270 -7.084 -5.038) 15.037 4.917 ( 1.990 1.149 -11.689) 11.913 5.000 ( 5.069 2.927 -1.448) 6.030 5.255 ( -5.255 -3.034 4.677) 7.661 5.498 ( 3.983 2.300 3.548) 5.809 5.596 ( 6.145 3.548 4.607) 8.460 5.653 ( 0.124 0.071 -2.528) 2.532 5.907 ( 6.671 3.851 5.116) 9.247 5.961 ( 6.114 3.530 -10.616) 12.749 6.126 ( 4.447 2.567 -10.544) 11.728 7.067 ( -1.171 -0.676 -6.745) 6.880 7.356 ( -5.645 -3.259 2.637) 7.031 7.789 ( -1.247 -0.720 -1.110) 1.818 7.832 ( -1.933 -1.116 -0.035) 2.232 7.952 ( -4.811 -2.778 -1.733) 5.819 7.961 ( -2.908 -1.679 -3.178) 4.624 8.087 ( -0.670 -0.387 1.173) 1.405 8.153 ( 0.267 0.154 -2.967) 2.983 8.303 ( 2.592 1.496 0.219) 3.000 8.843 ( -7.070 -4.082 -2.788) 8.627 9.038 ( -0.338 -0.195 -2.965) 2.991 10.806 ( 3.828 2.210 -0.208) 4.425 11.110 ( 10.141 5.855 0.271) 11.713 12.858 ( -1.640 -0.947 0.699) 2.018 14.734 ( -0.298 -0.172 2.077) 2.105 16.008 ( 0.232 0.134 -0.062) 0.275 16.031 ( 0.075 0.043 -1.494) 1.496 18.233 ( 0.612 0.353 -0.756) 1.035 19.024 ( -0.716 -0.413 1.386) 1.614 19.074 ( 0.311 0.180 0.195) 0.409 24.714 ( 0.520 0.300 2.223) 2.302 24.767 ( -0.371 -0.214 1.155) 1.232 24.914 ( -0.092 -0.053 0.353) 0.369 24.951 ( -2.720 -1.570 1.280) 3.392 25.163 ( 3.055 1.764 -0.270) 3.538 25.388 ( -1.807 -1.043 -1.638) 2.653 40.135 ( 0.895 0.517 2.636) 2.831 40.149 ( -1.136 -0.656 0.680) 1.477 40.444 ( -3.285 -1.896 1.410) 4.046 40.493 ( 0.404 0.233 0.116) 0.481 40.820 ( 8.202 4.735 -4.281) 10.393 42.499 ( -0.519 -0.300 -0.474) 0.764 43.538 ( 1.512 0.873 -3.333) 3.762 43.669 ( 2.052 1.185 -5.242) 5.753 44.105 ( 1.745 1.007 -3.141) 3.732 44.141 ( 4.447 2.567 -1.637) 5.389 45.747 ( -6.370 -3.678 8.448) 11.201 46.080 ( -15.902 -9.181 5.961) 19.306 ======================= Grid point 154 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -1.498 -0.865 11.308) 11.440 1.865 ( -9.245 -5.338 11.695) 15.835 2.072 ( -4.419 -2.552 14.512) 15.384 2.360 ( 3.017 1.742 10.499) 11.062 2.577 ( 8.566 4.946 0.441) 9.901 2.790 ( 1.560 0.901 12.531) 12.660 2.820 ( -4.670 -2.697 0.762) 5.447 2.947 ( -1.001 -0.578 19.471) 19.505 3.213 ( 6.190 3.574 -7.923) 10.670 3.230 ( -8.171 -4.717 -4.134) 10.301 3.447 ( -17.122 -9.885 1.780) 19.851 3.782 ( -8.538 -4.929 -1.959) 10.051 4.071 ( -0.351 -0.203 3.179) 3.205 4.232 ( -4.063 -2.346 -2.362) 5.253 4.253 ( -12.938 -7.470 -6.881) 16.448 4.383 ( -1.368 -0.790 1.249) 2.014 4.489 ( -0.706 -0.407 -0.775) 1.125 4.566 ( -0.911 -0.526 -2.840) 3.028 4.604 ( 3.033 1.751 10.661) 11.222 4.817 ( -0.747 -0.431 -11.549) 11.581 5.086 ( 3.726 2.151 -0.603) 4.344 5.195 ( -3.991 -2.304 4.582) 6.498 5.597 ( 2.429 1.402 3.270) 4.308 5.638 ( 1.685 0.973 -2.334) 3.039 5.831 ( 7.349 4.243 9.554) 12.779 5.996 ( 5.473 3.160 -10.226) 12.021 6.115 ( 6.492 3.748 6.446) 9.886 6.121 ( 3.487 2.013 -10.543) 11.286 6.990 ( -0.957 -0.553 -5.420) 5.531 7.322 ( -1.317 -0.761 5.712) 5.912 7.731 ( -2.629 -1.518 -1.330) 3.315 7.784 ( -1.845 -1.065 1.348) 2.522 7.854 ( -2.504 -1.446 -3.065) 4.214 7.889 ( 0.264 0.152 -7.463) 7.469 8.091 ( -0.149 -0.086 1.575) 1.584 8.138 ( 0.302 0.174 -0.846) 0.915 8.359 ( 2.627 1.517 -0.759) 3.127 8.732 ( -1.133 -0.654 -4.225) 4.423 9.021 ( 0.801 0.462 -2.191) 2.378 10.882 ( 2.983 1.722 0.577) 3.492 11.280 ( 5.053 2.918 1.524) 6.031 12.830 ( -1.501 -0.867 0.889) 1.948 14.735 ( -1.043 -0.602 1.309) 1.779 16.017 ( 0.065 0.038 -1.835) 1.837 16.021 ( 0.668 0.386 0.531) 0.936 18.243 ( 0.750 0.433 -0.425) 0.964 19.023 ( -0.588 -0.339 1.548) 1.691 19.075 ( -0.086 -0.050 -0.446) 0.457 24.739 ( -1.916 -1.106 -0.923) 2.397 24.749 ( 1.132 0.654 2.056) 2.436 24.895 ( -3.645 -2.105 1.784) 4.571 24.938 ( 1.056 0.609 1.984) 2.328 25.217 ( 2.264 1.307 -1.981) 3.281 25.339 ( -1.218 -0.703 -0.955) 1.700 40.115 ( -1.847 -1.066 -0.723) 2.252 40.189 ( 1.867 1.078 3.165) 3.829 40.383 ( -3.769 -2.176 1.688) 4.668 40.515 ( 0.988 0.570 1.223) 1.673 40.946 ( 7.527 4.346 -5.772) 10.433 42.487 ( -0.184 -0.106 -0.500) 0.544 43.570 ( 3.261 1.883 -0.849) 3.860 43.661 ( 1.728 0.998 -6.099) 6.417 44.116 ( 1.645 0.950 -2.835) 3.412 44.242 ( 5.532 3.194 0.449) 6.404 45.619 ( -11.899 -6.870 5.667) 14.863 45.821 ( -12.964 -7.485 6.962) 16.509 ======================= Grid point 155 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -6.488 -3.746 10.635) 13.008 1.665 ( -15.940 -9.203 4.224) 18.884 2.083 ( -6.393 -3.691 15.200) 16.897 2.340 ( -11.729 -6.772 9.529) 16.559 2.631 ( -6.227 -3.595 -2.229) 7.528 2.672 ( -6.643 -3.836 -4.079) 8.688 2.851 ( -10.695 -6.175 10.681) 16.327 2.880 ( -16.734 -9.662 -13.734) 23.707 3.046 ( -4.783 -2.762 17.362) 18.220 3.209 ( 1.121 0.647 -0.646) 1.446 3.404 ( 13.233 7.640 -1.935) 15.402 3.567 ( -4.457 -2.573 -4.392) 6.766 4.042 ( -4.050 -2.338 0.450) 4.698 4.093 ( -2.604 -1.504 6.603) 7.255 4.186 ( 0.790 0.456 -0.773) 1.195 4.336 ( -2.851 -1.646 -1.328) 3.550 4.470 ( -0.063 -0.037 -0.418) 0.424 4.562 ( 2.315 1.337 -1.596) 3.113 4.715 ( -0.699 -0.403 -1.551) 1.748 4.788 ( 2.967 1.713 9.229) 9.844 5.140 ( 1.484 0.857 0.134) 1.719 5.158 ( -2.800 -1.617 3.382) 4.679 5.624 ( -1.956 -1.129 -2.273) 3.204 5.650 ( 0.297 0.171 2.501) 2.525 6.016 ( 4.029 2.326 -9.149) 10.264 6.036 ( 5.411 3.124 5.572) 8.371 6.094 ( 2.573 1.485 -10.979) 11.374 6.266 ( 5.036 2.907 1.871) 6.108 6.952 ( 0.873 0.504 -2.475) 2.673 7.375 ( 1.251 0.722 5.321) 5.514 7.690 ( 0.370 0.214 -1.585) 1.642 7.760 ( -1.176 -0.679 -1.860) 2.303 7.790 ( -0.875 -0.505 -3.570) 3.711 7.892 ( 4.934 2.849 -2.701) 6.305 8.105 ( 0.040 0.023 1.787) 1.787 8.159 ( 2.680 1.547 -1.196) 3.317 8.388 ( 1.353 0.781 -2.880) 3.277 8.703 ( 2.014 1.163 -5.872) 6.316 9.034 ( 2.009 1.160 -1.782) 2.925 10.930 ( 0.638 0.368 1.131) 1.350 11.342 ( -0.724 -0.418 2.314) 2.460 12.815 ( -0.632 -0.365 1.014) 1.249 14.715 ( -1.674 -0.966 0.976) 2.165 16.005 ( 0.370 0.213 -1.956) 2.002 16.042 ( 0.750 0.433 0.810) 1.186 18.255 ( 0.622 0.359 -0.300) 0.779 19.025 ( -0.440 -0.254 1.629) 1.706 19.065 ( -0.321 -0.185 -0.964) 1.033 24.687 ( -1.985 -1.146 -1.142) 2.560 24.795 ( 1.332 0.769 2.494) 2.930 24.833 ( -3.556 -2.053 1.903) 4.526 24.977 ( 0.879 0.508 1.996) 2.239 25.198 ( -1.403 -0.810 -3.547) 3.899 25.348 ( 2.079 1.200 -0.126) 2.404 40.070 ( -1.501 -0.866 -1.255) 2.140 40.263 ( 2.323 1.341 3.691) 4.563 40.315 ( -4.087 -2.360 1.858) 5.072 40.548 ( 0.821 0.474 1.641) 1.895 41.025 ( 5.352 3.090 -8.534) 10.536 42.485 ( 0.348 0.201 -0.447) 0.601 43.642 ( 1.774 1.024 -6.794) 7.096 43.659 ( 4.452 2.570 2.442) 5.691 44.124 ( 1.239 0.716 -2.567) 2.939 44.369 ( 4.893 2.825 2.271) 6.089 45.381 ( -13.840 -7.991 7.608) 17.700 45.655 ( -8.287 -4.784 5.300) 10.939 ======================= Grid point 160 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 1.027 10.315) 10.366 1.579 ( -0.000 3.736 20.673) 21.008 1.802 ( -0.000 13.014 11.829) 17.587 2.041 ( -0.000 12.021 3.796) 12.607 2.364 ( -0.000 -12.491 17.865) 21.799 2.676 ( -0.000 -4.342 12.663) 13.387 2.805 ( -0.000 2.597 10.598) 10.912 3.062 ( -0.000 -7.872 25.698) 26.877 3.234 ( 0.000 1.858 -2.143) 2.836 3.269 ( 0.000 2.766 -4.081) 4.930 3.591 ( -0.000 13.078 19.296) 23.311 4.209 ( 0.000 -6.123 2.845) 6.752 4.236 ( 0.000 -9.388 -1.932) 9.585 4.249 ( -0.000 -1.460 8.244) 8.372 4.268 ( 0.000 -7.475 -1.952) 7.726 4.532 ( -0.000 -0.457 9.097) 9.109 4.637 ( -0.000 5.758 -3.907) 6.959 4.674 ( 0.000 -4.655 -4.851) 6.724 4.805 ( 0.000 1.553 -4.149) 4.430 4.904 ( 0.000 5.599 -6.167) 8.330 4.930 ( -0.000 0.854 8.355) 8.399 5.347 ( -0.000 -1.240 4.440) 4.610 5.440 ( 0.000 1.914 -5.049) 5.399 5.486 ( -0.000 0.363 10.090) 10.097 5.630 ( 0.000 0.763 -6.719) 6.762 5.808 ( 0.000 -4.725 -8.319) 9.567 5.825 ( 0.000 6.874 -9.807) 11.976 6.027 ( 0.000 6.004 -9.957) 11.628 7.085 ( 0.000 -0.085 -7.819) 7.820 7.501 ( 0.000 -9.339 -2.473) 9.661 7.733 ( 0.000 -2.232 0.646) 2.323 7.879 ( -0.000 7.115 -3.020) 7.729 8.027 ( 0.000 -7.127 -0.297) 7.133 8.071 ( 0.000 -1.945 -0.537) 2.018 8.123 ( 0.000 -0.054 -0.081) 0.098 8.136 ( -0.000 1.408 0.280) 1.436 8.249 ( 0.000 -1.238 0.636) 1.392 9.018 ( 0.000 -16.006 -1.819) 16.109 9.048 ( 0.000 -1.877 -3.891) 4.320 10.766 ( -0.000 4.537 -1.135) 4.676 10.854 ( -0.000 14.086 -0.678) 14.102 12.887 ( 0.000 -0.885 0.450) 0.993 14.738 ( -0.000 0.104 2.527) 2.529 15.999 ( 0.000 -1.245 -0.582) 1.375 16.035 ( 0.000 1.035 -0.982) 1.427 18.222 ( 0.000 0.405 -0.977) 1.057 19.041 ( -0.000 -0.571 1.062) 1.206 19.064 ( -0.000 0.526 0.783) 0.943 24.704 ( -0.000 -1.606 2.711) 3.151 24.770 ( -0.000 2.157 2.609) 3.385 24.935 ( 0.000 -0.445 -0.723) 0.849 24.987 ( -0.000 1.600 -1.015) 1.895 25.106 ( -0.000 -1.123 1.807) 2.127 25.419 ( 0.000 -1.136 -1.612) 1.973 40.110 ( -0.000 -2.298 2.276) 3.235 40.184 ( -0.000 2.594 1.917) 3.226 40.496 ( -0.000 0.220 0.314) 0.384 40.547 ( -0.000 1.910 -1.187) 2.249 40.611 ( 0.000 1.222 -1.717) 2.108 42.510 ( 0.000 -0.621 -0.378) 0.727 43.508 ( 0.000 -3.295 -3.012) 4.464 43.638 ( 0.000 4.278 -4.730) 6.377 44.037 ( 0.000 -0.140 -2.521) 2.525 44.103 ( -0.000 5.307 -3.289) 6.243 45.851 ( -0.000 -3.510 10.096) 10.689 46.372 ( 0.000 -10.762 1.003) 10.809 ======================= Grid point 161 (53/65) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -1.887 5.735 8.570) 10.483 1.849 ( 6.013 -0.047 16.568) 17.625 2.078 ( 7.630 13.531 9.408) 18.161 2.203 ( -1.554 11.205 7.040) 13.324 2.366 ( 2.439 -10.053 7.732) 12.915 2.736 ( 1.232 -2.830 8.953) 9.470 2.879 ( -0.279 -1.499 4.121) 4.394 3.089 ( -3.558 -11.114 17.367) 20.923 3.180 ( -3.009 2.572 -2.947) 4.935 3.350 ( -1.209 3.303 5.251) 6.320 3.856 ( 0.763 6.080 11.011) 12.602 3.989 ( -13.354 -10.776 1.543) 17.228 4.099 ( -1.731 -9.255 -2.180) 9.664 4.276 ( 5.062 -5.536 1.364) 7.625 4.361 ( 5.120 -1.681 4.697) 7.149 4.497 ( -6.242 -2.984 -2.406) 7.325 4.590 ( -5.053 0.967 7.231) 8.875 4.639 ( -2.273 3.345 -3.275) 5.204 4.782 ( -3.581 -1.792 -5.637) 6.915 4.857 ( -7.034 1.545 -7.078) 10.098 4.949 ( 2.316 4.504 -4.064) 6.494 5.314 ( -1.183 -3.273 3.969) 5.279 5.487 ( 1.496 0.329 1.521) 2.159 5.558 ( 6.954 -0.396 1.858) 7.209 5.634 ( 0.264 4.899 -2.731) 5.615 5.818 ( 6.618 2.854 -4.090) 8.287 5.864 ( 5.453 6.529 -1.564) 8.649 6.026 ( 2.013 5.351 -7.198) 9.193 7.017 ( -0.449 -0.153 -7.071) 7.087 7.392 ( -2.348 -6.219 1.544) 6.825 7.735 ( 1.617 -2.953 0.142) 3.370 7.873 ( -2.922 1.489 -3.683) 4.932 7.919 ( -2.791 -5.991 -2.588) 7.097 8.040 ( -2.470 -0.547 -1.045) 2.737 8.105 ( -1.138 -0.262 1.287) 1.738 8.149 ( -0.322 0.722 -0.242) 0.827 8.267 ( 2.197 -1.462 2.101) 3.373 8.804 ( -3.395 -14.757 -3.287) 15.495 9.013 ( -0.063 -1.067 -2.153) 2.404 10.813 ( 1.323 6.383 -0.748) 6.561 11.046 ( 6.682 12.117 -0.192) 13.839 12.874 ( -0.936 -1.140 0.508) 1.560 14.755 ( -0.272 -0.155 1.781) 1.809 15.989 ( 0.595 -1.220 -0.208) 1.373 16.033 ( -0.353 1.093 -0.996) 1.521 18.223 ( 0.391 0.608 -0.668) 0.984 19.041 ( -0.447 -0.479 1.161) 1.333 19.074 ( 0.125 0.211 0.173) 0.300 24.716 ( 0.674 -1.487 2.374) 2.881 24.794 ( -1.036 1.028 0.656) 1.600 24.928 ( -0.533 1.154 0.510) 1.370 24.982 ( -1.386 0.107 0.013) 1.391 25.127 ( 2.280 -0.385 0.625) 2.395 25.385 ( -0.982 -1.501 -1.520) 2.351 40.116 ( 1.078 -2.426 2.120) 3.397 40.205 ( -1.773 2.417 0.800) 3.102 40.493 ( -3.970 -0.824 0.086) 4.056 40.511 ( -0.395 2.371 1.058) 2.626 40.693 ( 7.739 2.455 -3.251) 8.746 42.498 ( -0.308 -0.711 -0.343) 0.848 43.479 ( 1.856 -2.129 -0.994) 2.995 43.636 ( 0.125 3.721 -5.080) 6.299 44.043 ( 2.594 0.488 -1.703) 3.141 44.138 ( 0.725 6.685 -2.731) 7.257 45.856 ( -3.725 -5.679 7.744) 10.300 46.210 ( -8.153 -11.688 2.234) 14.425 ======================= Grid point 162 (54/65) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -2.285 9.712 6.389) 11.847 1.969 ( -2.701 -9.950 12.559) 16.249 2.247 ( -2.214 -1.365 7.551) 7.986 2.399 ( 7.603 9.503 8.113) 14.626 2.462 ( 5.701 2.863 1.923) 6.663 2.825 ( 3.047 1.055 5.260) 6.170 2.845 ( -2.607 -3.428 -0.240) 4.313 3.073 ( 2.419 -7.052 2.018) 7.723 3.176 ( -0.737 -3.254 7.528) 8.234 3.273 ( -10.992 -3.704 -0.156) 11.600 3.648 ( -16.178 -11.320 0.605) 19.755 3.889 ( -6.909 2.620 -0.809) 7.433 4.012 ( 0.670 -9.855 0.956) 9.924 4.245 ( -2.328 -8.208 -2.130) 8.793 4.346 ( -5.967 0.030 -0.040) 5.967 4.405 ( -0.521 -4.800 -2.442) 5.411 4.522 ( -10.766 3.405 1.171) 11.353 4.624 ( 1.385 0.472 2.032) 2.504 4.673 ( -1.038 2.744 8.754) 9.232 4.762 ( -2.415 4.779 -9.790) 11.159 5.029 ( 4.794 3.438 -1.985) 6.224 5.284 ( -4.242 -2.937 5.137) 7.281 5.519 ( 3.393 -0.947 0.029) 3.523 5.691 ( 0.454 6.637 0.060) 6.653 5.713 ( 11.173 -1.620 -2.367) 11.535 5.889 ( 5.848 4.129 -7.084) 10.071 6.020 ( 3.217 4.831 -0.941) 5.879 6.098 ( 5.561 4.665 2.306) 7.616 6.955 ( -0.573 -0.221 -4.930) 4.969 7.353 ( -0.560 -4.168 4.542) 6.190 7.716 ( -0.107 -2.684 -0.661) 2.766 7.778 ( -1.402 -4.579 0.112) 4.790 7.837 ( -1.709 1.267 -6.664) 6.996 7.961 ( -6.299 2.469 -1.661) 6.966 8.110 ( -0.451 0.215 1.746) 1.817 8.142 ( -0.726 0.119 0.427) 0.851 8.312 ( 2.816 -1.315 1.364) 3.394 8.635 ( 0.718 -9.477 -4.917) 10.701 8.995 ( 0.556 -0.200 -1.501) 1.613 10.899 ( 1.693 6.896 0.041) 7.101 11.235 ( 5.823 5.937 0.775) 8.352 12.849 ( -1.289 -1.225 0.569) 1.867 14.755 ( -0.806 -0.560 1.022) 1.417 15.989 ( 0.742 -0.988 -0.465) 1.320 16.032 ( -0.171 1.176 -0.428) 1.263 18.233 ( 0.642 0.673 -0.350) 0.994 19.040 ( -0.455 -0.489 1.290) 1.453 19.073 ( -0.159 -0.016 -0.479) 0.505 24.736 ( 0.919 -1.282 1.546) 2.208 24.770 ( -1.886 0.355 -0.660) 2.029 24.932 ( -1.591 -1.397 0.872) 2.290 24.965 ( -0.922 1.340 2.086) 2.645 25.171 ( 2.786 0.712 -1.347) 3.176 25.341 ( -1.236 -1.310 -0.953) 2.038 40.121 ( -0.213 -1.704 0.392) 1.762 40.206 ( -0.351 1.551 1.285) 2.045 40.426 ( -3.107 -2.807 1.025) 4.310 40.542 ( -0.522 2.907 1.955) 3.542 40.813 ( 7.797 3.515 -4.776) 9.795 42.485 ( -0.250 -0.460 -0.316) 0.611 43.513 ( 3.854 -0.700 1.232) 4.106 43.624 ( -0.056 3.489 -5.426) 6.451 44.085 ( 2.297 2.155 -1.643) 3.552 44.209 ( 3.220 5.572 -0.557) 6.460 45.756 ( -7.936 -7.592 4.380) 11.824 45.974 ( -10.797 -10.949 3.643) 15.803 ======================= Grid point 163 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -7.827 9.383 5.774) 13.514 1.808 ( -11.386 -11.772 2.354) 16.546 2.273 ( -3.872 -3.091 11.670) 12.678 2.509 ( -5.645 -6.274 9.120) 12.425 2.548 ( 5.249 -4.543 -3.239) 7.661 2.699 ( -9.058 -4.394 -6.152) 11.799 2.865 ( -12.564 -17.189 -6.776) 22.343 2.948 ( 3.240 5.203 1.858) 6.405 3.188 ( 5.168 5.642 -7.113) 10.447 3.249 ( 1.133 -4.609 13.462) 14.274 3.325 ( -8.195 -6.371 0.251) 10.383 3.732 ( -14.074 5.163 2.511) 15.200 3.936 ( 2.850 -9.859 -2.252) 10.506 4.173 ( 0.514 -1.749 2.640) 3.208 4.262 ( -4.108 -4.159 3.654) 6.893 4.369 ( -0.019 -0.039 0.751) 0.753 4.443 ( -6.852 1.348 3.160) 7.665 4.653 ( -4.951 7.390 -1.391) 9.004 4.694 ( 1.081 -0.469 -1.726) 2.090 4.828 ( 5.214 1.168 9.954) 11.297 5.107 ( 3.006 1.721 -0.392) 3.486 5.237 ( -3.647 -1.050 3.432) 5.117 5.544 ( 2.175 -3.014 -1.580) 4.039 5.734 ( -2.210 6.365 -2.316) 7.124 5.815 ( 9.067 -2.000 -6.719) 11.461 5.941 ( 5.314 -0.997 -6.356) 8.345 6.099 ( 0.651 6.750 1.363) 6.917 6.225 ( 4.317 2.022 0.477) 4.791 6.925 ( 0.688 0.692 -2.043) 2.264 7.351 ( 1.534 -4.720 2.009) 5.354 7.726 ( 0.109 2.495 1.103) 2.730 7.750 ( -0.296 1.797 -2.010) 2.712 7.771 ( -0.419 0.352 -4.051) 4.088 7.896 ( -3.304 4.179 -0.100) 5.329 8.114 ( -0.109 -0.673 0.860) 1.097 8.143 ( 0.122 0.517 0.137) 0.549 8.345 ( 1.615 -0.673 -0.220) 1.763 8.563 ( 4.887 -6.216 -6.478) 10.222 9.002 ( 1.433 0.874 -1.236) 2.084 10.974 ( -0.483 6.166 0.677) 6.222 11.337 ( 2.492 -0.425 1.710) 3.052 12.826 ( -0.776 -1.084 0.637) 1.478 14.738 ( -1.303 -0.878 0.682) 1.712 15.984 ( 0.391 -0.131 -1.237) 1.303 16.044 ( 0.480 0.738 0.492) 1.008 18.247 ( 0.596 0.557 -0.216) 0.843 19.038 ( -0.335 -0.862 0.986) 1.352 19.064 ( -0.382 0.188 -0.549) 0.694 24.708 ( -2.437 -0.021 -1.234) 2.731 24.785 ( 2.092 -0.626 1.951) 2.928 24.883 ( -2.934 -2.535 1.736) 4.249 24.990 ( 0.117 0.555 1.550) 1.650 25.184 ( -0.185 1.027 -2.833) 3.019 25.326 ( 1.069 -0.129 -0.024) 1.077 40.085 ( -2.077 -0.045 -1.221) 2.410 40.252 ( 2.685 0.102 2.441) 3.630 40.360 ( -2.861 -4.081 2.002) 5.371 40.572 ( -0.567 1.802 1.843) 2.639 40.908 ( 5.301 4.482 -6.547) 9.541 42.479 ( 0.126 -0.026 -0.277) 0.305 43.575 ( 2.007 1.723 -3.785) 4.618 43.640 ( 3.339 2.712 1.341) 4.506 44.116 ( 0.298 3.605 -2.170) 4.218 44.327 ( 5.466 2.871 2.000) 6.490 45.558 ( -10.906 -8.307 4.230) 14.347 45.761 ( -8.098 -9.050 3.397) 12.610 ======================= Grid point 169 (56/65) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -0.000 3.379 2.392) 4.140 2.011 ( -0.000 2.866 20.472) 20.671 2.209 ( -0.000 15.290 5.450) 16.233 2.272 ( 0.000 -10.976 2.358) 11.227 2.406 ( -0.000 17.431 3.471) 17.773 2.752 ( -0.000 -6.254 7.902) 10.077 2.880 ( 0.000 -2.643 -0.251) 2.655 3.075 ( 0.000 -14.645 10.780) 18.185 3.159 ( 0.000 -3.046 -4.519) 5.450 3.526 ( -0.000 3.986 12.516) 13.135 3.922 ( 0.000 -10.014 0.105) 10.014 3.942 ( 0.000 -9.101 -8.065) 12.161 4.107 ( 0.000 -8.164 2.903) 8.665 4.170 ( -0.000 -0.870 6.455) 6.514 4.354 ( -0.000 0.635 4.384) 4.430 4.482 ( 0.000 -4.918 -3.077) 5.801 4.643 ( 0.000 0.685 -3.499) 3.565 4.676 ( 0.000 -2.679 0.428) 2.713 4.758 ( 0.000 3.943 -8.417) 9.295 4.883 ( -0.000 6.128 -3.305) 6.962 4.980 ( 0.000 -0.485 -3.498) 3.531 5.338 ( -0.000 -0.185 3.875) 3.879 5.394 ( -0.000 -0.943 1.729) 1.970 5.571 ( 0.000 -0.860 0.478) 0.984 5.634 ( 0.000 3.547 -3.171) 4.758 5.790 ( -0.000 6.479 1.799) 6.724 5.871 ( -0.000 8.819 -2.413) 9.144 6.036 ( -0.000 6.437 -0.598) 6.465 6.963 ( 0.000 -0.399 -5.725) 5.738 7.372 ( 0.000 -4.703 3.194) 5.685 7.711 ( 0.000 -2.126 1.510) 2.607 7.863 ( 0.000 2.095 -7.961) 8.232 7.877 ( 0.000 -8.816 0.800) 8.852 7.992 ( 0.000 -5.415 -2.884) 6.136 8.132 ( -0.000 0.178 1.937) 1.945 8.153 ( 0.000 0.803 -0.900) 1.206 8.269 ( -0.000 -0.900 4.266) 4.360 8.677 ( 0.000 -13.307 -1.135) 13.356 8.989 ( 0.000 -1.074 -1.113) 1.546 10.842 ( -0.000 5.609 -1.346) 5.768 11.126 ( -0.000 14.577 -0.410) 14.583 12.874 ( 0.000 -1.310 0.260) 1.335 14.767 ( -0.000 -0.425 1.068) 1.149 15.974 ( 0.000 -1.103 0.316) 1.148 16.037 ( 0.000 1.038 -0.975) 1.424 18.222 ( -0.000 0.814 -0.408) 0.910 19.048 ( -0.000 -0.537 0.995) 1.131 19.075 ( 0.000 0.061 -0.193) 0.202 24.713 ( -0.000 -1.902 2.148) 2.869 24.813 ( 0.000 0.662 -0.633) 0.916 24.953 ( -0.000 1.500 0.781) 1.691 24.994 ( 0.000 1.461 -1.482) 2.081 25.107 ( -0.000 -1.672 1.945) 2.565 25.366 ( 0.000 -1.671 -1.218) 2.068 40.101 ( 0.000 -2.629 2.038) 3.326 40.244 ( -0.000 2.271 -0.417) 2.309 40.538 ( 0.000 1.109 -1.835) 2.144 40.558 ( 0.000 1.790 -1.657) 2.439 40.601 ( -0.000 1.790 2.526) 3.096 42.491 ( 0.000 -0.832 -0.190) 0.853 43.447 ( -0.000 -1.541 1.485) 2.139 43.631 ( 0.000 3.981 -4.929) 6.336 44.020 ( -0.000 1.084 -0.487) 1.189 44.177 ( -0.000 8.116 -2.936) 8.630 45.878 ( 0.000 -8.114 5.077) 9.571 46.172 ( 0.000 -12.685 0.795) 12.710 ======================= Grid point 170 (57/65) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 6.349 5.520 0.087) 8.414 2.054 ( -4.747 -14.943 11.280) 19.315 2.253 ( -2.327 6.258 1.475) 6.838 2.438 ( 6.260 11.212 3.889) 13.417 2.549 ( -1.795 7.937 1.947) 8.367 2.782 ( 3.899 -3.197 0.792) 5.104 2.858 ( -0.070 0.453 2.473) 2.515 3.014 ( -1.785 -12.540 7.830) 14.891 3.099 ( 1.761 -7.791 -1.909) 8.213 3.471 ( -13.896 -4.258 0.592) 14.546 3.690 ( -6.496 -18.598 -2.984) 19.925 3.900 ( 6.740 -1.308 -4.768) 8.359 3.987 ( -6.701 -6.724 2.095) 9.721 4.215 ( -2.096 -3.475 0.580) 4.100 4.361 ( -0.974 -1.429 0.281) 1.752 4.415 ( -3.801 -2.188 -3.394) 5.546 4.572 ( 2.313 -3.264 -1.264) 4.195 4.645 ( -0.183 0.315 -0.412) 0.550 4.722 ( 0.504 0.618 -4.245) 4.320 4.861 ( -6.372 5.387 -3.321) 8.981 4.994 ( 3.257 6.259 -0.694) 7.090 5.347 ( -2.938 -3.151 2.368) 4.916 5.480 ( 4.682 -0.970 2.295) 5.304 5.558 ( 1.152 3.665 2.835) 4.775 5.715 ( 5.487 3.507 -1.830) 6.764 5.822 ( -2.161 6.285 -2.259) 7.020 6.015 ( 6.742 5.927 1.748) 9.146 6.109 ( 0.612 6.086 1.968) 6.425 6.923 ( 0.074 -0.368 -2.822) 2.847 7.365 ( -1.242 -3.266 4.182) 5.450 7.704 ( -0.151 -1.902 1.454) 2.399 7.770 ( -2.648 -4.728 0.702) 5.464 7.806 ( -0.584 0.359 -6.653) 6.688 7.968 ( 3.668 -3.859 -1.988) 5.683 8.136 ( -0.971 0.017 0.492) 1.089 8.144 ( -0.229 -0.206 -0.276) 0.414 8.309 ( 0.803 0.270 3.774) 3.867 8.545 ( -4.115 -7.728 -0.138) 8.757 8.979 ( 0.235 -0.132 -0.275) 0.385 10.912 ( 3.518 5.553 -0.909) 6.636 11.250 ( 1.369 9.335 -0.413) 9.444 12.856 ( -0.739 -1.406 0.057) 1.589 14.764 ( -0.372 -0.826 0.336) 0.966 15.973 ( 0.282 -0.727 0.560) 0.960 16.038 ( -0.023 1.018 -0.748) 1.264 18.230 ( 0.342 0.863 -0.129) 0.938 19.050 ( -0.281 -0.591 0.940) 1.145 19.070 ( -0.059 -0.120 -0.657) 0.670 24.719 ( 0.946 -1.900 1.771) 2.764 24.795 ( -1.664 0.735 -1.567) 2.401 24.947 ( -1.424 -0.980 -0.312) 1.757 24.997 ( 0.011 1.041 -0.012) 1.042 25.132 ( 1.903 0.273 1.226) 2.280 25.338 ( -0.727 -1.296 -0.681) 1.634 40.102 ( 0.897 -2.390 1.558) 2.990 40.242 ( -1.496 2.136 -1.173) 2.860 40.455 ( -3.775 -2.397 -1.328) 4.665 40.585 ( 0.862 1.648 -0.111) 1.864 40.716 ( 5.236 4.896 1.441) 7.312 42.481 ( -0.156 -0.569 -0.068) 0.594 43.479 ( 2.226 -0.153 3.584) 4.222 43.622 ( -0.518 4.129 -4.791) 6.346 44.055 ( 2.634 1.818 0.470) 3.235 44.232 ( 0.523 7.729 -2.206) 8.054 45.794 ( -3.685 -9.845 1.558) 10.626 46.013 ( -5.549 -12.708 0.450) 13.874 ======================= Grid point 171 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -7.023 -12.165 0.000) 14.047 2.011 ( 5.822 10.084 0.000) 11.644 2.249 ( -1.334 -2.310 0.000) 2.667 2.505 ( -3.872 -6.706 -0.000) 7.743 2.538 ( -3.856 -6.679 0.000) 7.713 2.768 ( -4.479 -7.758 0.000) 8.958 2.828 ( -5.259 -9.108 -0.000) 10.517 2.960 ( 0.873 1.513 -0.000) 1.747 3.112 ( 3.855 6.677 -0.000) 7.710 3.259 ( -0.676 -1.170 0.000) 1.352 3.390 ( -8.743 -15.143 0.000) 17.486 3.834 ( -4.418 -7.653 0.000) 8.836 3.942 ( -0.243 -0.420 -0.000) 0.485 4.137 ( -0.743 -1.287 0.000) 1.487 4.280 ( -2.935 -5.083 0.000) 5.869 4.362 ( 0.148 0.256 0.000) 0.295 4.616 ( -0.742 -1.286 -0.000) 1.485 4.629 ( -0.463 -0.802 -0.000) 0.926 4.781 ( 3.317 5.746 -0.000) 6.635 4.790 ( -0.339 -0.588 0.000) 0.679 5.087 ( 2.431 4.211 0.000) 4.863 5.283 ( -1.561 -2.704 0.000) 3.122 5.510 ( -0.333 -0.576 0.000) 0.665 5.660 ( 2.645 4.580 0.000) 5.289 5.815 ( 2.061 3.570 -0.000) 4.123 5.822 ( 0.433 0.749 0.000) 0.865 6.151 ( 2.964 5.134 0.000) 5.928 6.183 ( 1.907 3.302 0.000) 3.813 6.914 ( 0.312 0.541 0.000) 0.624 7.321 ( -2.110 -3.655 0.000) 4.220 7.734 ( -0.760 -1.317 -0.000) 1.521 7.755 ( 3.754 6.502 -0.000) 7.508 7.759 ( -0.160 -0.277 0.000) 0.320 7.971 ( -0.223 -0.386 0.000) 0.446 8.125 ( -0.509 -0.882 0.000) 1.019 8.142 ( 0.149 0.258 0.000) 0.298 8.348 ( 0.582 1.008 -0.000) 1.164 8.417 ( -3.098 -5.365 0.000) 6.195 8.989 ( 0.630 1.091 -0.000) 1.259 11.020 ( 3.405 5.898 -0.000) 6.810 11.314 ( 0.709 1.227 0.000) 1.417 12.830 ( -0.809 -1.402 0.000) 1.619 14.748 ( -0.650 -1.127 -0.000) 1.301 15.975 ( 0.031 0.053 0.000) 0.062 16.046 ( 0.421 0.730 0.000) 0.842 18.244 ( 0.421 0.729 0.000) 0.842 19.040 ( -0.563 -0.975 0.000) 1.125 19.066 ( 0.054 0.093 0.000) 0.107 24.729 ( -0.307 -0.532 0.000) 0.615 24.766 ( -0.131 -0.226 -0.000) 0.261 24.902 ( -1.599 -2.769 -0.000) 3.198 25.000 ( -0.252 -0.436 0.000) 0.504 25.177 ( 1.287 2.229 0.000) 2.574 25.316 ( -0.312 -0.541 0.000) 0.624 40.100 ( -0.445 -0.771 0.000) 0.891 40.237 ( 0.484 0.839 0.000) 0.969 40.370 ( -2.464 -4.268 0.000) 4.928 40.601 ( 0.110 0.191 0.000) 0.221 40.853 ( 4.005 6.937 0.000) 8.011 42.476 ( -0.047 -0.082 0.000) 0.095 43.551 ( 1.482 2.566 0.000) 2.963 43.631 ( 1.877 3.251 0.000) 3.754 44.125 ( 2.039 3.531 0.000) 4.077 44.301 ( 2.582 4.473 -0.000) 5.164 45.627 ( -5.863 -10.154 0.000) 11.725 45.798 ( -6.897 -11.946 0.000) 13.794 ======================= Grid point 179 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 0.000 1.188 -3.389) 3.591 1.986 ( 0.000 -17.462 3.844) 17.880 2.409 ( 0.000 1.159 -8.568) 8.646 2.469 ( -0.000 10.747 8.328) 13.596 2.599 ( 0.000 6.378 -8.354) 10.510 2.722 ( 0.000 -8.934 6.189) 10.868 2.900 ( -0.000 3.070 0.424) 3.099 2.996 ( 0.000 -16.124 12.506) 20.405 3.038 ( -0.000 2.831 3.120) 4.213 3.516 ( 0.000 -19.662 -6.256) 20.633 3.600 ( 0.000 -4.579 -21.496) 21.978 3.642 ( 0.000 -8.688 6.665) 10.950 4.043 ( 0.000 -3.922 2.699) 4.761 4.198 ( 0.000 -3.011 -0.126) 3.013 4.369 ( 0.000 -4.140 2.142) 4.662 4.431 ( -0.000 1.897 1.652) 2.516 4.454 ( 0.000 -7.507 -12.797) 14.837 4.568 ( 0.000 -1.905 -3.233) 3.752 4.687 ( 0.000 1.070 -1.794) 2.089 4.891 ( 0.000 5.421 -11.012) 12.274 5.043 ( -0.000 6.603 3.044) 7.271 5.314 ( 0.000 -5.437 -3.982) 6.739 5.554 ( -0.000 3.353 10.454) 10.978 5.589 ( -0.000 2.190 1.359) 2.577 5.737 ( -0.000 6.777 5.777) 8.906 5.931 ( -0.000 3.803 3.324) 5.051 5.985 ( -0.000 6.680 -2.117) 7.008 6.178 ( -0.000 5.432 1.517) 5.640 6.908 ( -0.000 0.135 0.043) 0.142 7.397 ( -0.000 -0.863 3.029) 3.150 7.695 ( 0.000 -2.881 1.543) 3.269 7.762 ( 0.000 -0.259 -3.540) 3.549 7.777 ( 0.000 -4.400 2.766) 5.197 7.852 ( 0.000 -2.309 -1.943) 3.018 8.136 ( 0.000 0.163 -1.908) 1.915 8.146 ( 0.000 -0.610 -0.262) 0.664 8.328 ( -0.000 0.564 2.407) 2.472 8.581 ( -0.000 -1.923 5.722) 6.037 8.982 ( -0.000 0.655 0.843) 1.067 10.908 ( -0.000 3.881 -1.371) 4.116 11.317 ( -0.000 7.353 -1.356) 7.477 12.848 ( 0.000 -1.372 -0.413) 1.433 14.757 ( 0.000 -1.244 -0.364) 1.296 15.975 ( -0.000 -0.342 1.386) 1.428 16.040 ( 0.000 0.978 -0.924) 1.346 18.236 ( -0.000 0.911 0.105) 0.917 19.056 ( -0.000 -0.484 1.000) 1.111 19.059 ( 0.000 -0.398 -1.212) 1.276 24.706 ( 0.000 -2.186 1.508) 2.655 24.803 ( 0.000 1.169 -1.923) 2.251 24.939 ( 0.000 -2.757 -1.624) 3.200 24.990 ( 0.000 1.215 -1.899) 2.255 25.144 ( -0.000 0.369 3.538) 3.557 25.331 ( 0.000 -0.469 -0.303) 0.558 40.085 ( 0.000 -2.417 1.574) 2.885 40.261 ( 0.000 2.296 -2.086) 3.102 40.448 ( 0.000 -3.499 -3.723) 5.109 40.556 ( 0.000 1.378 -1.861) 2.315 40.778 ( -0.000 6.022 7.070) 9.287 42.479 ( 0.000 -0.338 0.150) 0.370 43.504 ( -0.000 0.804 5.681) 5.737 43.629 ( 0.000 4.683 -4.405) 6.429 44.057 ( -0.000 1.711 1.643) 2.372 44.282 ( -0.000 8.017 -2.545) 8.411 45.720 ( 0.000 -12.093 -1.847) 12.233 45.931 ( 0.000 -12.909 -2.013) 13.065 ======================= Grid point 226 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -0.000 0.000 14.517) 14.517 1.698 ( -0.000 0.000 14.517) 14.517 1.720 ( -0.000 0.000 8.609) 8.609 1.933 ( -0.000 0.000 0.589) 0.589 2.669 ( -0.000 0.000 17.354) 17.354 2.840 ( -0.000 0.000 9.379) 9.379 2.840 ( -0.000 0.000 9.379) 9.379 3.178 ( 0.000 -0.000 -2.086) 2.086 3.178 ( 0.000 -0.000 -2.086) 2.086 3.508 ( -0.000 0.000 20.752) 20.752 3.508 ( -0.000 0.000 20.752) 20.752 4.258 ( -0.000 0.000 3.318) 3.318 4.345 ( -0.000 0.000 1.756) 1.756 4.352 ( -0.000 0.000 1.105) 1.105 4.352 ( -0.000 0.000 1.105) 1.105 4.573 ( -0.000 0.000 4.182) 4.182 4.573 ( -0.000 0.000 4.182) 4.182 4.691 ( 0.000 -0.000 -6.242) 6.242 4.770 ( 0.000 -0.000 -5.298) 5.298 4.770 ( 0.000 -0.000 -5.298) 5.298 5.006 ( -0.000 0.000 10.503) 10.503 5.384 ( 0.000 -0.000 -0.894) 0.894 5.384 ( 0.000 -0.000 -0.894) 0.894 5.577 ( -0.000 0.000 10.624) 10.624 5.605 ( 0.000 -0.000 -10.011) 10.011 5.605 ( 0.000 -0.000 -10.011) 10.011 5.829 ( 0.000 -0.000 -8.840) 8.840 5.829 ( 0.000 -0.000 -8.840) 8.840 7.019 ( 0.000 -0.000 -7.772) 7.772 7.553 ( 0.000 -0.000 -7.396) 7.396 7.772 ( 0.000 0.000 0.196) 0.196 7.772 ( 0.000 0.000 0.196) 0.196 8.107 ( 0.000 -0.000 -0.298) 0.298 8.107 ( 0.000 -0.000 -0.298) 0.298 8.109 ( -0.000 0.000 0.291) 0.291 8.109 ( -0.000 0.000 0.291) 0.291 8.271 ( -0.000 0.000 2.210) 2.210 9.031 ( 0.000 -0.000 -3.066) 3.066 9.172 ( 0.000 -0.000 -2.453) 2.453 10.705 ( 0.000 -0.000 -0.977) 0.977 10.705 ( 0.000 -0.000 -0.977) 0.977 12.900 ( -0.000 0.000 0.426) 0.426 14.758 ( -0.000 0.000 2.215) 2.215 16.012 ( 0.000 -0.000 -0.657) 0.657 16.012 ( 0.000 -0.000 -0.657) 0.657 18.210 ( 0.000 -0.000 -0.871) 0.871 19.061 ( -0.000 0.000 0.824) 0.824 19.061 ( -0.000 0.000 0.824) 0.824 24.758 ( -0.000 0.000 2.775) 2.775 24.758 ( -0.000 0.000 2.775) 2.775 24.946 ( 0.000 -0.000 -1.264) 1.264 24.946 ( 0.000 -0.000 -1.264) 1.264 25.132 ( -0.000 0.000 1.777) 1.777 25.416 ( 0.000 -0.000 -1.499) 1.499 40.165 ( -0.000 0.000 2.137) 2.137 40.165 ( -0.000 0.000 2.137) 2.137 40.504 ( 0.000 -0.000 -1.199) 1.199 40.504 ( 0.000 -0.000 -1.199) 1.199 40.591 ( 0.000 -0.000 -0.156) 0.156 42.513 ( 0.000 -0.000 -0.295) 0.295 43.539 ( 0.000 -0.000 -2.962) 2.962 43.539 ( 0.000 -0.000 -2.962) 2.962 44.022 ( 0.000 -0.000 -2.629) 2.629 44.022 ( 0.000 -0.000 -2.629) 2.629 45.971 ( -0.000 0.000 9.729) 9.729 46.464 ( 0.000 -0.000 -1.897) 1.897 ======================= Grid point 227 (61/65) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -3.669 -2.118 6.977) 8.163 1.907 ( 7.866 4.542 9.582) 13.203 1.969 ( 10.116 5.840 8.180) 14.260 2.063 ( 9.239 5.334 4.079) 11.421 2.625 ( -10.842 -6.260 6.406) 14.063 2.850 ( -2.650 -1.530 6.828) 7.482 2.920 ( -0.035 -0.020 2.348) 2.349 3.124 ( -1.732 -1.000 -2.061) 2.872 3.293 ( 6.592 3.806 0.891) 7.664 3.463 ( -10.026 -5.788 24.182) 26.810 3.836 ( 4.489 2.592 8.302) 9.787 4.196 ( -13.661 -7.887 2.479) 15.968 4.213 ( -4.634 -2.675 1.539) 5.568 4.368 ( 3.632 2.097 3.155) 5.248 4.403 ( 0.050 0.029 2.231) 2.232 4.509 ( -5.190 -2.996 -5.595) 8.199 4.609 ( -2.370 -1.368 2.684) 3.834 4.624 ( 0.437 0.252 0.329) 0.602 4.735 ( -0.957 -0.553 -2.143) 2.411 4.818 ( 6.886 3.976 -5.042) 9.415 4.911 ( -14.966 -8.640 -2.546) 17.468 5.388 ( 3.193 1.843 4.196) 5.586 5.453 ( 4.852 2.801 1.707) 5.857 5.546 ( -4.053 -2.340 -2.964) 5.539 5.615 ( 5.739 3.314 -12.659) 14.289 5.622 ( 4.926 2.844 2.971) 6.418 5.824 ( 6.845 3.952 3.193) 8.525 5.857 ( 4.814 2.779 -8.505) 10.160 6.961 ( 0.127 0.073 -6.044) 6.046 7.460 ( -2.788 -1.610 -2.599) 4.138 7.778 ( 0.885 0.511 -1.612) 1.908 7.782 ( -0.078 -0.045 -0.864) 0.868 8.042 ( -4.757 -2.746 -0.599) 5.525 8.047 ( -4.384 -2.531 0.116) 5.064 8.116 ( -0.291 -0.168 0.656) 0.737 8.139 ( 0.897 0.518 0.136) 1.045 8.292 ( 0.384 0.222 2.160) 2.205 8.972 ( -7.236 -4.178 -4.264) 9.381 9.028 ( -5.031 -2.905 -0.747) 5.857 10.726 ( 2.993 1.728 -0.177) 3.460 10.854 ( 12.109 6.991 -0.768) 14.003 12.894 ( -0.861 -0.497 0.388) 1.068 14.772 ( -0.232 -0.134 1.470) 1.494 16.004 ( 0.122 0.071 0.002) 0.141 16.010 ( -0.084 -0.048 -0.929) 0.934 18.209 ( 0.478 0.276 -0.567) 0.792 19.058 ( -0.469 -0.271 0.962) 1.104 19.072 ( 0.166 0.096 0.143) 0.239 24.758 ( -0.705 -0.407 2.535) 2.662 24.791 ( -0.252 -0.146 0.806) 0.857 24.921 ( -0.067 -0.039 0.254) 0.266 24.966 ( 1.219 0.704 -1.225) 1.865 25.140 ( -0.136 -0.078 1.045) 1.057 25.393 ( -1.054 -0.609 -1.217) 1.722 40.171 ( -0.026 -0.015 2.350) 2.350 40.182 ( -0.840 -0.485 0.538) 1.109 40.487 ( 0.288 0.166 0.114) 0.352 40.508 ( -0.692 -0.400 0.023) 0.800 40.624 ( 4.060 2.344 -2.086) 5.131 42.505 ( -0.514 -0.297 -0.230) 0.637 43.498 ( -0.101 -0.058 -0.372) 0.390 43.551 ( 1.402 0.809 -3.799) 4.130 44.022 ( 1.344 0.776 -2.334) 2.803 44.033 ( 3.127 1.805 -1.232) 3.815 45.999 ( -4.280 -2.471 7.149) 8.691 46.365 ( -7.592 -4.383 -0.898) 8.812 ======================= Grid point 228 (62/65) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.979 0.565 4.001) 4.157 2.139 ( 3.748 2.164 8.501) 9.539 2.245 ( 10.361 5.982 2.735) 12.273 2.328 ( 9.779 5.646 10.127) 15.168 2.419 ( -5.187 -2.995 -7.420) 9.536 2.859 ( -0.019 -0.011 2.782) 2.782 2.884 ( -3.626 -2.094 -2.253) 4.755 3.071 ( -2.297 -1.326 -0.478) 2.695 3.310 ( -5.717 -3.301 -5.410) 8.535 3.495 ( -6.749 -3.897 24.955) 26.143 3.828 ( -2.582 -1.491 -7.694) 8.252 3.876 ( -18.057 -10.425 2.938) 21.057 4.152 ( -4.150 -2.396 1.096) 4.916 4.310 ( -5.993 -3.460 -3.693) 7.844 4.430 ( -1.590 -0.918 0.614) 1.935 4.466 ( 1.018 0.588 1.097) 1.608 4.524 ( -11.922 -6.883 -1.463) 13.843 4.585 ( -2.475 -1.429 3.110) 4.224 4.650 ( 2.481 1.432 -2.648) 3.901 4.748 ( -0.974 -0.562 10.497) 10.557 4.934 ( 7.277 4.201 -4.000) 9.307 5.395 ( -6.183 -3.570 4.706) 8.550 5.528 ( 4.250 2.454 -1.561) 5.150 5.554 ( 2.736 1.580 -1.090) 3.342 5.649 ( 8.145 4.703 -11.488) 14.847 5.808 ( 7.781 4.492 4.837) 10.204 5.889 ( 4.506 2.602 -6.809) 8.570 6.032 ( 8.522 4.920 2.673) 10.197 6.924 ( -0.123 -0.071 -2.988) 2.991 7.416 ( -1.067 -0.616 0.894) 1.523 7.754 ( -1.536 -0.887 -1.672) 2.438 7.768 ( -0.241 -0.139 -1.747) 1.769 7.909 ( -6.390 -3.689 -1.586) 7.548 7.933 ( -6.297 -3.636 1.423) 7.409 8.120 ( -0.058 -0.033 1.424) 1.425 8.149 ( -0.069 -0.040 0.468) 0.475 8.319 ( 0.920 0.531 0.443) 1.151 8.728 ( -8.197 -4.733 -4.969) 10.690 8.988 ( -0.462 -0.267 -0.997) 1.130 10.812 ( 4.485 2.589 0.779) 5.237 11.116 ( 11.699 6.755 0.296) 13.513 12.873 ( -1.367 -0.789 0.373) 1.622 14.771 ( -0.673 -0.388 0.711) 1.053 15.995 ( -0.436 -0.252 -1.233) 1.332 16.016 ( 0.684 0.395 0.635) 1.013 18.220 ( 0.806 0.466 -0.248) 0.963 19.058 ( -0.411 -0.237 1.121) 1.218 19.070 ( -0.207 -0.120 -0.571) 0.619 24.761 ( -1.874 -1.082 -1.390) 2.572 24.773 ( 0.168 0.097 2.220) 2.228 24.948 ( 1.231 0.710 1.989) 2.445 24.967 ( -0.719 -0.415 -0.054) 0.832 25.148 ( 0.824 0.476 -1.099) 1.454 25.356 ( -1.581 -0.913 -0.559) 1.909 40.144 ( -2.216 -1.279 -1.118) 2.792 40.204 ( 1.277 0.737 2.493) 2.896 40.482 ( -2.289 -1.321 1.822) 3.210 40.514 ( 1.311 0.757 1.502) 2.132 40.706 ( 5.974 3.449 -4.707) 8.351 42.491 ( -0.635 -0.366 -0.181) 0.755 43.530 ( 2.274 1.313 2.431) 3.578 43.535 ( 0.720 0.415 -4.955) 5.024 44.037 ( 1.698 0.980 -1.891) 2.724 44.128 ( 5.912 3.413 0.747) 6.868 45.908 ( -8.445 -4.876 3.223) 10.271 46.160 ( -11.441 -6.605 1.316) 13.276 ======================= Grid point 235 (63/65) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.000 -3.623 2.158) 4.217 1.953 ( -0.000 8.812 7.234) 11.401 2.010 ( -0.000 9.982 3.657) 10.631 2.123 ( -0.000 15.767 1.548) 15.843 2.630 ( 0.000 -18.608 4.168) 19.069 2.896 ( -0.000 -2.976 4.247) 5.186 2.919 ( 0.000 -1.789 -0.363) 1.825 3.155 ( 0.000 -0.558 -2.713) 2.770 3.263 ( -0.000 4.384 3.187) 5.420 3.659 ( -0.000 -6.126 18.860) 19.830 3.883 ( 0.000 0.946 -4.237) 4.342 4.221 ( 0.000 -13.202 1.739) 13.316 4.252 ( 0.000 -4.135 0.646) 4.185 4.298 ( -0.000 -5.978 6.026) 8.488 4.454 ( -0.000 -2.097 6.394) 6.729 4.512 ( 0.000 -2.071 -5.365) 5.751 4.534 ( 0.000 4.060 -4.994) 6.436 4.692 ( 0.000 -3.159 -1.216) 3.385 4.702 ( -0.000 3.726 -2.192) 4.323 4.761 ( 0.000 0.662 -0.854) 1.081 5.020 ( 0.000 -7.510 -4.399) 8.703 5.340 ( -0.000 3.556 3.243) 4.813 5.409 ( -0.000 1.797 2.029) 2.710 5.534 ( 0.000 2.946 -2.911) 4.142 5.602 ( 0.000 -2.431 -4.483) 5.100 5.653 ( -0.000 10.126 -1.097) 10.185 5.725 ( -0.000 2.649 1.675) 3.134 5.881 ( -0.000 9.144 -1.076) 9.207 6.921 ( 0.000 0.430 -3.497) 3.524 7.438 ( 0.000 -1.744 -1.459) 2.274 7.756 ( -0.000 -1.415 1.112) 1.800 7.789 ( 0.000 0.940 -2.459) 2.633 8.029 ( 0.000 -6.565 0.362) 6.575 8.060 ( 0.000 -3.604 -0.722) 3.676 8.131 ( -0.000 0.931 0.626) 1.122 8.132 ( -0.000 0.778 -0.534) 0.944 8.305 ( -0.000 -0.258 1.792) 1.810 8.935 ( 0.000 -11.056 -1.844) 11.209 9.019 ( 0.000 -5.573 -0.110) 5.574 10.736 ( -0.000 4.254 -0.945) 4.358 10.844 ( -0.000 14.438 -0.030) 14.438 12.897 ( 0.000 -0.897 0.183) 0.915 14.781 ( -0.000 -0.284 0.741) 0.793 15.995 ( 0.000 -0.781 0.228) 0.813 16.013 ( 0.000 0.740 -0.669) 0.998 18.205 ( -0.000 0.576 -0.290) 0.645 19.065 ( -0.000 -0.391 0.689) 0.792 19.073 ( 0.000 0.041 -0.134) 0.140 24.768 ( -0.000 -1.913 2.147) 2.875 24.802 ( 0.000 0.027 -0.453) 0.454 24.933 ( -0.000 1.352 0.920) 1.636 24.951 ( 0.000 1.606 -1.681) 2.325 25.144 ( -0.000 -1.040 0.867) 1.354 25.385 ( 0.000 -1.176 -0.704) 1.371 40.165 ( 0.000 -2.267 1.762) 2.871 40.208 ( -0.000 1.185 -0.302) 1.223 40.503 ( -0.000 1.873 0.317) 1.899 40.510 ( 0.000 1.686 -1.499) 2.256 40.591 ( -0.000 0.478 0.246) 0.538 42.504 ( 0.000 -0.632 -0.107) 0.641 43.485 ( -0.000 -1.191 1.115) 1.631 43.536 ( 0.000 2.330 -3.081) 3.863 43.997 ( -0.000 0.871 -0.416) 0.965 44.037 ( -0.000 4.760 -1.587) 5.018 46.047 ( 0.000 -5.364 4.065) 6.730 46.359 ( 0.000 -7.502 -1.052) 7.575 ======================= Grid point 236 (64/65) ======================= q-point: (-0.38 -0.50 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 1.336 2.314 0.000) 2.672 2.106 ( 4.753 8.233 0.000) 9.506 2.206 ( 7.711 13.355 0.000) 15.421 2.319 ( 4.692 8.127 0.000) 9.384 2.425 ( -6.167 -10.681 0.000) 12.334 2.867 ( -1.880 -3.256 0.000) 3.760 2.893 ( -1.307 -2.264 -0.000) 2.614 3.110 ( -1.163 -2.015 0.000) 2.327 3.292 ( -2.624 -4.545 0.000) 5.248 3.631 ( -6.432 -11.141 0.000) 12.864 3.843 ( 2.112 3.658 0.000) 4.224 4.007 ( -9.371 -16.232 0.000) 18.743 4.140 ( -4.650 -8.055 0.000) 9.301 4.322 ( -1.402 -2.428 0.000) 2.804 4.433 ( -1.602 -2.775 0.000) 3.204 4.458 ( -4.875 -8.444 0.000) 9.751 4.555 ( 2.006 3.475 0.000) 4.013 4.618 ( 0.319 0.552 0.000) 0.637 4.692 ( -0.657 -1.137 0.000) 1.313 4.820 ( 0.877 1.519 0.000) 1.754 4.889 ( 0.824 1.427 0.000) 1.648 5.431 ( -1.701 -2.947 -0.000) 3.403 5.474 ( 1.364 2.362 0.000) 2.728 5.505 ( 1.977 3.425 0.000) 3.954 5.626 ( 2.628 4.552 0.000) 5.257 5.694 ( 2.814 4.874 0.000) 5.628 5.887 ( 5.401 9.355 0.000) 10.803 5.984 ( 4.152 7.192 0.000) 8.305 6.911 ( 0.130 0.226 0.000) 0.261 7.419 ( -0.656 -1.137 0.000) 1.313 7.748 ( -0.818 -1.417 -0.000) 1.636 7.771 ( -0.131 -0.228 0.000) 0.263 7.908 ( -5.023 -8.700 0.000) 10.046 8.018 ( -1.477 -2.559 0.000) 2.955 8.135 ( 0.149 0.258 -0.000) 0.298 8.142 ( 0.158 0.273 0.000) 0.316 8.317 ( 0.231 0.399 0.000) 0.461 8.742 ( -7.281 -12.610 0.000) 14.561 8.987 ( -0.535 -0.927 0.000) 1.071 10.802 ( 3.122 5.408 0.000) 6.244 11.042 ( 7.220 12.505 0.000) 14.440 12.882 ( -0.709 -1.227 0.000) 1.417 14.778 ( -0.307 -0.531 0.000) 0.614 15.989 ( -0.357 -0.618 0.000) 0.714 16.018 ( 0.414 0.718 0.000) 0.829 18.214 ( 0.439 0.760 0.000) 0.877 19.065 ( -0.233 -0.403 -0.000) 0.466 19.068 ( -0.080 -0.139 0.000) 0.161 24.765 ( -0.758 -1.314 0.000) 1.517 24.782 ( -0.386 -0.669 0.000) 0.772 24.950 ( 0.283 0.490 -0.000) 0.566 24.970 ( 0.978 1.694 0.000) 1.956 25.139 ( -0.229 -0.396 0.000) 0.458 25.362 ( -0.865 -1.498 0.000) 1.730 40.151 ( -1.041 -1.804 0.000) 2.083 40.209 ( 0.361 0.625 0.000) 0.722 40.486 ( -0.893 -1.546 0.000) 1.786 40.546 ( 1.388 2.404 0.000) 2.775 40.636 ( 2.312 4.005 0.000) 4.625 42.493 ( -0.398 -0.689 0.000) 0.795 43.501 ( 0.202 0.350 0.000) 0.404 43.537 ( 1.077 1.865 0.000) 2.154 44.022 ( 1.135 1.966 0.000) 2.270 44.099 ( 3.124 5.412 0.000) 6.249 45.968 ( -4.401 -7.624 0.000) 8.803 46.226 ( -5.747 -9.954 0.000) 11.494 ======================= Grid point 307 (65/65) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -0.000 0.000 0.000) 0.000 1.898 ( -0.000 0.000 0.000) 0.000 1.898 ( -0.000 0.000 0.000) 0.000 1.933 ( -0.000 0.000 0.000) 0.000 2.888 ( -0.000 0.000 0.000) 0.000 2.934 ( -0.000 0.000 0.000) 0.000 2.934 ( -0.000 0.000 0.000) 0.000 3.148 ( -0.000 0.000 0.000) 0.000 3.148 ( -0.000 0.000 0.000) 0.000 3.853 ( -0.000 0.000 0.000) 0.000 3.853 ( -0.000 0.000 0.000) 0.000 4.294 ( -0.000 0.000 0.000) 0.000 4.378 ( -0.000 0.000 0.000) 0.000 4.442 ( 0.000 -0.000 -0.000) 0.000 4.442 ( 0.000 -0.000 -0.000) 0.000 4.463 ( -0.000 0.000 0.000) 0.000 4.463 ( -0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 4.781 ( -0.000 0.000 0.000) 0.000 4.781 ( -0.000 0.000 0.000) 0.000 5.172 ( -0.000 0.000 0.000) 0.000 5.303 ( -0.000 0.000 0.000) 0.000 5.303 ( -0.000 0.000 0.000) 0.000 5.500 ( -0.000 0.000 0.000) 0.000 5.500 ( -0.000 0.000 0.000) 0.000 5.709 ( -0.000 0.000 0.000) 0.000 5.709 ( -0.000 0.000 0.000) 0.000 5.723 ( -0.000 0.000 0.000) 0.000 6.901 ( -0.000 0.000 0.000) 0.000 7.440 ( -0.000 0.000 0.000) 0.000 7.775 ( -0.000 0.000 0.000) 0.000 7.775 ( -0.000 0.000 0.000) 0.000 8.103 ( -0.000 0.000 0.000) 0.000 8.103 ( -0.000 0.000 0.000) 0.000 8.113 ( -0.000 0.000 0.000) 0.000 8.113 ( -0.000 0.000 0.000) 0.000 8.314 ( -0.000 0.000 0.000) 0.000 8.982 ( -0.000 0.000 0.000) 0.000 9.140 ( -0.000 0.000 0.000) 0.000 10.691 ( -0.000 0.000 0.000) 0.000 10.691 ( -0.000 0.000 0.000) 0.000 12.906 ( -0.000 0.000 0.000) 0.000 14.787 ( -0.000 0.000 0.000) 0.000 16.003 ( -0.000 0.000 0.000) 0.000 16.003 ( -0.000 0.000 0.000) 0.000 18.198 ( -0.000 0.000 0.000) 0.000 19.072 ( -0.000 0.000 0.000) 0.000 19.072 ( -0.000 0.000 0.000) 0.000 24.801 ( -0.000 0.000 0.000) 0.000 24.801 ( -0.000 0.000 0.000) 0.000 24.924 ( -0.000 0.000 0.000) 0.000 24.924 ( -0.000 0.000 0.000) 0.000 25.158 ( -0.000 0.000 0.000) 0.000 25.394 ( -0.000 0.000 0.000) 0.000 40.196 ( -0.000 0.000 0.000) 0.000 40.196 ( -0.000 0.000 0.000) 0.000 40.485 ( -0.000 0.000 0.000) 0.000 40.485 ( -0.000 0.000 0.000) 0.000 40.588 ( -0.000 0.000 0.000) 0.000 42.509 ( -0.000 0.000 0.000) 0.000 43.502 ( -0.000 0.000 0.000) 0.000 43.502 ( -0.000 0.000 0.000) 0.000 43.986 ( -0.000 0.000 0.000) 0.000 43.986 ( -0.000 0.000 0.000) 0.000 46.117 ( -0.000 0.000 0.000) 0.000 46.422 ( -0.000 0.000 0.000) 0.000 =================== 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 3/33792 10.0 39.823 39.823 35.905 0.000 -0.000 -0.000 3/33792 20.0 13.802 13.802 14.081 0.000 -0.000 -0.000 3/33792 30.0 7.923 7.923 8.016 0.000 -0.000 -0.000 3/33792 40.0 5.219 5.219 5.296 0.000 -0.000 -0.000 3/33792 50.0 3.804 3.804 3.875 0.000 -0.000 -0.000 3/33792 60.0 2.973 2.973 3.038 0.000 -0.000 -0.000 3/33792 70.0 2.438 2.438 2.497 0.000 -0.000 -0.000 3/33792 80.0 2.068 2.068 2.121 0.000 -0.000 -0.000 3/33792 90.0 1.798 1.798 1.846 0.000 -0.000 -0.000 3/33792 100.0 1.593 1.593 1.637 0.000 -0.000 -0.000 3/33792 110.0 1.431 1.431 1.471 0.000 -0.000 -0.000 3/33792 120.0 1.301 1.301 1.337 0.000 -0.000 -0.000 3/33792 130.0 1.194 1.194 1.227 0.000 -0.000 -0.000 3/33792 140.0 1.104 1.104 1.134 0.000 -0.000 -0.000 3/33792 150.0 1.028 1.028 1.054 0.000 -0.000 -0.000 3/33792 160.0 0.962 0.962 0.986 0.000 -0.000 -0.000 3/33792 170.0 0.905 0.905 0.927 0.000 -0.000 -0.000 3/33792 180.0 0.855 0.855 0.874 0.000 -0.000 -0.000 3/33792 190.0 0.811 0.811 0.828 0.000 -0.000 -0.000 3/33792 200.0 0.772 0.772 0.787 0.000 -0.000 -0.000 3/33792 210.0 0.737 0.737 0.751 0.000 -0.000 -0.000 3/33792 220.0 0.706 0.706 0.718 0.000 -0.000 -0.000 3/33792 230.0 0.678 0.678 0.689 0.000 -0.000 -0.000 3/33792 240.0 0.652 0.652 0.662 0.000 -0.000 -0.000 3/33792 250.0 0.629 0.629 0.638 0.000 -0.000 -0.000 3/33792 260.0 0.608 0.608 0.616 0.000 -0.000 -0.000 3/33792 270.0 0.589 0.589 0.596 0.000 -0.000 -0.000 3/33792 280.0 0.572 0.572 0.577 0.000 -0.000 -0.000 3/33792 290.0 0.556 0.556 0.561 0.000 -0.000 -0.000 3/33792 300.0 0.541 0.541 0.545 0.000 -0.000 -0.000 3/33792 310.0 0.527 0.527 0.531 0.000 -0.000 -0.000 3/33792 320.0 0.514 0.514 0.518 0.000 -0.000 -0.000 3/33792 330.0 0.503 0.503 0.506 0.000 -0.000 -0.000 3/33792 340.0 0.492 0.492 0.494 0.000 -0.000 -0.000 3/33792 350.0 0.482 0.482 0.484 0.000 -0.000 -0.000 3/33792 360.0 0.472 0.472 0.474 0.000 -0.000 -0.000 3/33792 370.0 0.463 0.463 0.465 0.000 -0.000 -0.000 3/33792 380.0 0.455 0.455 0.457 0.000 -0.000 -0.000 3/33792 390.0 0.447 0.447 0.449 0.000 -0.000 -0.000 3/33792 400.0 0.439 0.439 0.441 0.000 -0.000 -0.000 3/33792 410.0 0.432 0.432 0.434 0.000 -0.000 -0.000 3/33792 420.0 0.425 0.425 0.427 0.000 -0.000 -0.000 3/33792 430.0 0.419 0.419 0.421 0.000 -0.000 -0.000 3/33792 440.0 0.413 0.413 0.415 0.000 -0.000 -0.000 3/33792 450.0 0.407 0.407 0.409 0.000 -0.000 -0.000 3/33792 460.0 0.401 0.401 0.403 0.000 -0.000 -0.000 3/33792 470.0 0.396 0.396 0.398 0.000 -0.000 -0.000 3/33792 480.0 0.391 0.391 0.393 0.000 -0.000 -0.000 3/33792 490.0 0.386 0.386 0.388 0.000 -0.000 -0.000 3/33792 500.0 0.381 0.381 0.384 0.000 -0.000 -0.000 3/33792 510.0 0.376 0.376 0.379 0.000 -0.000 -0.000 3/33792 520.0 0.372 0.372 0.375 0.000 -0.000 -0.000 3/33792 530.0 0.367 0.367 0.370 0.000 -0.000 -0.000 3/33792 540.0 0.363 0.363 0.366 0.000 -0.000 -0.000 3/33792 550.0 0.359 0.359 0.362 0.000 -0.000 -0.000 3/33792 560.0 0.355 0.355 0.358 0.000 -0.000 -0.000 3/33792 570.0 0.351 0.351 0.355 0.000 -0.000 -0.000 3/33792 580.0 0.347 0.347 0.351 0.000 -0.000 -0.000 3/33792 590.0 0.344 0.344 0.347 0.000 -0.000 -0.000 3/33792 600.0 0.340 0.340 0.344 0.000 -0.000 -0.000 3/33792 610.0 0.337 0.337 0.341 0.000 -0.000 -0.000 3/33792 620.0 0.333 0.333 0.337 0.000 -0.000 -0.000 3/33792 630.0 0.330 0.330 0.334 0.000 -0.000 -0.000 3/33792 640.0 0.327 0.327 0.331 0.000 -0.000 -0.000 3/33792 650.0 0.324 0.324 0.328 0.000 -0.000 -0.000 3/33792 660.0 0.321 0.321 0.325 0.000 -0.000 -0.000 3/33792 670.0 0.317 0.317 0.322 0.000 -0.000 -0.000 3/33792 680.0 0.314 0.314 0.319 0.000 -0.000 -0.000 3/33792 690.0 0.312 0.312 0.316 0.000 -0.000 -0.000 3/33792 700.0 0.309 0.309 0.313 0.000 -0.000 -0.000 3/33792 710.0 0.306 0.306 0.310 0.000 -0.000 -0.000 3/33792 720.0 0.303 0.303 0.308 0.000 -0.000 -0.000 3/33792 730.0 0.300 0.300 0.305 0.000 -0.000 -0.000 3/33792 740.0 0.298 0.298 0.302 0.000 -0.000 -0.000 3/33792 750.0 0.295 0.295 0.300 0.000 -0.000 -0.000 3/33792 760.0 0.293 0.293 0.297 0.000 -0.000 -0.000 3/33792 770.0 0.290 0.290 0.295 0.000 -0.000 -0.000 3/33792 780.0 0.288 0.288 0.292 0.000 -0.000 -0.000 3/33792 790.0 0.285 0.285 0.290 0.000 -0.000 -0.000 3/33792 800.0 0.283 0.283 0.287 0.000 -0.000 -0.000 3/33792 810.0 0.280 0.280 0.285 0.000 -0.000 -0.000 3/33792 820.0 0.278 0.278 0.283 0.000 -0.000 -0.000 3/33792 830.0 0.276 0.276 0.280 0.000 -0.000 -0.000 3/33792 840.0 0.274 0.274 0.278 0.000 -0.000 -0.000 3/33792 850.0 0.271 0.271 0.276 0.000 -0.000 -0.000 3/33792 860.0 0.269 0.269 0.274 0.000 -0.000 -0.000 3/33792 870.0 0.267 0.267 0.272 0.000 -0.000 -0.000 3/33792 880.0 0.265 0.265 0.269 0.000 -0.000 -0.000 3/33792 890.0 0.263 0.263 0.267 0.000 -0.000 -0.000 3/33792 900.0 0.261 0.261 0.265 0.000 -0.000 -0.000 3/33792 910.0 0.259 0.259 0.263 0.000 -0.000 -0.000 3/33792 920.0 0.257 0.257 0.261 0.000 -0.000 -0.000 3/33792 930.0 0.255 0.255 0.259 0.000 -0.000 -0.000 3/33792 940.0 0.253 0.253 0.257 0.000 -0.000 -0.000 3/33792 950.0 0.251 0.251 0.255 0.000 -0.000 -0.000 3/33792 960.0 0.249 0.249 0.254 0.000 -0.000 -0.000 3/33792 970.0 0.247 0.247 0.252 0.000 -0.000 -0.000 3/33792 980.0 0.245 0.245 0.250 0.000 -0.000 -0.000 3/33792 990.0 0.244 0.244 0.248 0.000 -0.000 -0.000 3/33792 1000.0 0.242 0.242 0.246 0.000 -0.000 -0.000 3/33792 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:34:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|