----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:32:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.874820370300577 2.814478853044104 3.862093039999996 b -4.874820370300567 2.814478853044104 3.862093039999996 c 0.000000000000005 -5.628957706088215 3.862093039999996 Atomic positions (fractional): *1 O 0.05512542751289 0.92613011245161 0.71843947899037 15.999 2 O 0.92613011245161 0.71843947899037 0.05512542751289 15.999 3 O 0.71843947899037 0.05512542751289 0.92613011245161 15.999 4 O 0.78156052100963 0.57386988754839 0.44487457248711 15.999 5 O 0.57386988754839 0.44487457248711 0.78156052100963 15.999 6 O 0.44487457248711 0.78156052100963 0.57386988754839 15.999 7 O 0.94487457248711 0.07386988754839 0.28156052100963 15.999 8 O 0.07386988754839 0.28156052100963 0.94487457248711 15.999 9 O 0.28156052100963 0.94487457248711 0.07386988754839 15.999 10 O 0.21843947899037 0.42613011245161 0.55512542751289 15.999 11 O 0.55512542751289 0.21843947899037 0.42613011245161 15.999 12 O 0.42613011245161 0.55512542751289 0.21843947899037 15.999 *13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *15 Sr 0.10264149368025 0.75000000000000 0.39735850631975 87.620 16 Sr 0.75000000000000 0.39735850631975 0.10264149368025 87.620 17 Sr 0.39735850631975 0.10264149368025 0.75000000000000 87.620 18 Sr 0.89735850631975 0.25000000000000 0.60264149368025 87.620 19 Sr 0.25000000000000 0.60264149368025 0.89735850631975 87.620 20 Sr 0.60264149368025 0.89735850631975 0.25000000000000 87.620 *21 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 22 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.749640740601144 0.000000000000000 0.000000000000000 b -4.874820370300572 8.443436559132319 0.000000000000000 c 0.000000000000000 0.000000000000000 11.586279119999999 Atomic positions (fractional): *1 O 0.48856042119460 0.84812552732792 0.56656500631829 15.999 > 1 2 O 0.35956510613332 0.51143957880540 0.56656500631829 15.999 > 2 3 O 0.15187447267208 0.64043489386668 0.56656500631829 15.999 > 3 4 O 0.18145886066125 0.15522708786127 0.60010166034837 15.999 > 4 5 O 0.97376822720001 0.81854113933875 0.60010166034837 15.999 > 5 6 O 0.84477291213873 0.02623177279999 0.60010166034837 15.999 > 6 7 O 0.51143957880540 0.15187447267208 0.43343499368171 15.999 > 7 8 O 0.64043489386668 0.48856042119460 0.43343499368171 15.999 > 8 9 O 0.84812552732792 0.35956510613332 0.43343499368171 15.999 > 9 10 O 0.81854113933875 0.84477291213873 0.39989833965163 15.999 > 10 11 O 0.15522708786127 0.97376822720001 0.39989833965163 15.999 > 11 12 O 0.02623177279999 0.18145886066125 0.39989833965163 15.999 > 12 13 O 0.15522708786127 0.18145886066125 0.89989833965163 15.999 > 1 14 O 0.02623177279999 0.84477291213873 0.89989833965163 15.999 > 2 15 O 0.81854113933875 0.97376822720001 0.89989833965163 15.999 > 3 16 O 0.84812552732792 0.48856042119460 0.93343499368171 15.999 > 4 17 O 0.64043489386668 0.15187447267208 0.93343499368171 15.999 > 5 18 O 0.51143957880540 0.35956510613332 0.93343499368171 15.999 > 6 19 O 0.17810624547207 0.48520780600541 0.76676832701504 15.999 > 7 20 O 0.30710156053335 0.82189375452793 0.76676832701504 15.999 > 8 21 O 0.51479219399459 0.69289843946665 0.76676832701504 15.999 > 9 22 O 0.48520780600541 0.17810624547207 0.73323167298496 15.999 > 10 23 O 0.82189375452793 0.30710156053335 0.73323167298496 15.999 > 11 24 O 0.69289843946665 0.51479219399459 0.73323167298496 15.999 > 12 25 O 0.82189375452793 0.51479219399459 0.23323167298496 15.999 > 1 26 O 0.69289843946665 0.17810624547207 0.23323167298496 15.999 > 2 27 O 0.48520780600541 0.30710156053335 0.23323167298496 15.999 > 3 28 O 0.51479219399459 0.82189375452793 0.26676832701504 15.999 > 4 29 O 0.30710156053335 0.48520780600541 0.26676832701504 15.999 > 5 30 O 0.17810624547207 0.69289843946665 0.26676832701504 15.999 > 6 31 O 0.84477291213873 0.81854113933875 0.10010166034838 15.999 > 7 32 O 0.97376822720001 0.15522708786127 0.10010166034838 15.999 > 8 33 O 0.18145886066125 0.02623177279999 0.10010166034838 15.999 > 9 34 O 0.15187447267208 0.51143957880540 0.06656500631829 15.999 > 10 35 O 0.48856042119460 0.64043489386668 0.06656500631829 15.999 > 11 36 O 0.35956510613332 0.84812552732792 0.06656500631829 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Sr 0.68597482701358 0.01930816034692 0.41666666666667 87.620 > 15 44 Sr 0.33333333333333 0.31402517298642 0.41666666666667 87.620 > 16 45 Sr 0.98069183965309 0.66666666666667 0.41666666666667 87.620 > 17 46 Sr 0.31402517298642 0.98069183965309 0.58333333333333 87.620 > 18 47 Sr 0.66666666666667 0.68597482701358 0.58333333333333 87.620 > 19 48 Sr 0.01930816034692 0.33333333333333 0.58333333333333 87.620 > 20 49 Sr 0.35264149368025 0.35264149368025 0.75000000000000 87.620 > 15 50 Sr 0.00000000000000 0.64735850631975 0.75000000000000 87.620 > 16 51 Sr 0.64735850631975 0.00000000000000 0.75000000000000 87.620 > 17 52 Sr 0.98069183965309 0.31402517298642 0.91666666666667 87.620 > 18 53 Sr 0.33333333333333 0.01930816034692 0.91666666666667 87.620 > 19 54 Sr 0.68597482701358 0.66666666666667 0.91666666666667 87.620 > 20 55 Sr 0.01930816034692 0.68597482701358 0.08333333333333 87.620 > 15 56 Sr 0.66666666666667 0.98069183965309 0.08333333333333 87.620 > 16 57 Sr 0.31402517298642 0.33333333333333 0.08333333333333 87.620 > 17 58 Sr 0.64735850631975 0.64735850631975 0.25000000000000 87.620 > 18 59 Sr 0.00000000000000 0.35264149368025 0.25000000000000 87.620 > 19 60 Sr 0.35264149368025 0.00000000000000 0.25000000000000 87.620 > 20 *61 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 21 62 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 22 63 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 21 64 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 22 65 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 21 66 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.749640740601144 0.000000000000000 0.000000000000000 b -4.874820370300572 8.443436559132319 0.000000000000000 c 0.000000000000000 0.000000000000000 11.586279119999999 Atomic positions (fractional): *1 O 0.48856042119460 0.84812552732792 0.56656500631829 15.999 > 1 2 O 0.35956510613332 0.51143957880540 0.56656500631829 15.999 > 2 3 O 0.15187447267208 0.64043489386668 0.56656500631829 15.999 > 3 4 O 0.18145886066125 0.15522708786127 0.60010166034837 15.999 > 4 5 O 0.97376822720001 0.81854113933875 0.60010166034837 15.999 > 5 6 O 0.84477291213873 0.02623177279999 0.60010166034837 15.999 > 6 7 O 0.51143957880540 0.15187447267208 0.43343499368171 15.999 > 7 8 O 0.64043489386668 0.48856042119460 0.43343499368171 15.999 > 8 9 O 0.84812552732792 0.35956510613332 0.43343499368171 15.999 > 9 10 O 0.81854113933875 0.84477291213873 0.39989833965163 15.999 > 10 11 O 0.15522708786127 0.97376822720001 0.39989833965163 15.999 > 11 12 O 0.02623177279999 0.18145886066125 0.39989833965163 15.999 > 12 13 O 0.15522708786127 0.18145886066125 0.89989833965163 15.999 > 1 14 O 0.02623177279999 0.84477291213873 0.89989833965163 15.999 > 2 15 O 0.81854113933875 0.97376822720001 0.89989833965163 15.999 > 3 16 O 0.84812552732792 0.48856042119460 0.93343499368171 15.999 > 4 17 O 0.64043489386668 0.15187447267208 0.93343499368171 15.999 > 5 18 O 0.51143957880540 0.35956510613332 0.93343499368171 15.999 > 6 19 O 0.17810624547207 0.48520780600541 0.76676832701504 15.999 > 7 20 O 0.30710156053335 0.82189375452793 0.76676832701504 15.999 > 8 21 O 0.51479219399459 0.69289843946665 0.76676832701504 15.999 > 9 22 O 0.48520780600541 0.17810624547207 0.73323167298496 15.999 > 10 23 O 0.82189375452793 0.30710156053335 0.73323167298496 15.999 > 11 24 O 0.69289843946665 0.51479219399459 0.73323167298496 15.999 > 12 25 O 0.82189375452793 0.51479219399459 0.23323167298496 15.999 > 1 26 O 0.69289843946665 0.17810624547207 0.23323167298496 15.999 > 2 27 O 0.48520780600541 0.30710156053335 0.23323167298496 15.999 > 3 28 O 0.51479219399459 0.82189375452793 0.26676832701504 15.999 > 4 29 O 0.30710156053335 0.48520780600541 0.26676832701504 15.999 > 5 30 O 0.17810624547207 0.69289843946665 0.26676832701504 15.999 > 6 31 O 0.84477291213873 0.81854113933875 0.10010166034838 15.999 > 7 32 O 0.97376822720001 0.15522708786127 0.10010166034838 15.999 > 8 33 O 0.18145886066125 0.02623177279999 0.10010166034838 15.999 > 9 34 O 0.15187447267208 0.51143957880540 0.06656500631829 15.999 > 10 35 O 0.48856042119460 0.64043489386668 0.06656500631829 15.999 > 11 36 O 0.35956510613332 0.84812552732792 0.06656500631829 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Sr 0.68597482701358 0.01930816034692 0.41666666666667 87.620 > 15 44 Sr 0.33333333333333 0.31402517298642 0.41666666666667 87.620 > 16 45 Sr 0.98069183965309 0.66666666666667 0.41666666666667 87.620 > 17 46 Sr 0.31402517298642 0.98069183965309 0.58333333333333 87.620 > 18 47 Sr 0.66666666666667 0.68597482701358 0.58333333333333 87.620 > 19 48 Sr 0.01930816034692 0.33333333333333 0.58333333333333 87.620 > 20 49 Sr 0.35264149368025 0.35264149368025 0.75000000000000 87.620 > 15 50 Sr 0.00000000000000 0.64735850631975 0.75000000000000 87.620 > 16 51 Sr 0.64735850631975 0.00000000000000 0.75000000000000 87.620 > 17 52 Sr 0.98069183965309 0.31402517298642 0.91666666666667 87.620 > 18 53 Sr 0.33333333333333 0.01930816034692 0.91666666666667 87.620 > 19 54 Sr 0.68597482701358 0.66666666666667 0.91666666666667 87.620 > 20 55 Sr 0.01930816034692 0.68597482701358 0.08333333333333 87.620 > 15 56 Sr 0.66666666666667 0.98069183965309 0.08333333333333 87.620 > 16 57 Sr 0.31402517298642 0.33333333333333 0.08333333333333 87.620 > 17 58 Sr 0.64735850631975 0.64735850631975 0.25000000000000 87.620 > 18 59 Sr 0.00000000000000 0.35264149368025 0.25000000000000 87.620 > 19 60 Sr 0.35264149368025 0.00000000000000 0.25000000000000 87.620 > 20 *61 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 21 62 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 22 63 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 21 64 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 22 65 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 21 66 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2726657 0.0000000 0.0000000 -0.0000000 4.2726658 0.0000000 0.0000000 0.0000000 4.0514396 -------------------------- Born effective charges -------------------------- 1 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 2 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 3 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 4 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 5 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 6 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 7 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 8 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 9 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 10 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 11 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 12 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 13 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 14 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 15 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 16 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 17 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 18 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 19 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 20 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 21 Nb 6.4916008 0.1130360 -0.0000000 -0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 22 Nb 6.4916008 -0.1130360 -0.0000000 0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 ---------------------------------------------------------------------------- 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: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.313 Solver_block: 200 / 240 - Time: 0.315 Solver_block: 240 / 240 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.782 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:32:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.874820370300577 2.814478853044104 3.862093039999996 b -4.874820370300567 2.814478853044104 3.862093039999996 c 0.000000000000005 -5.628957706088215 3.862093039999996 Atomic positions (fractional): 1 O 0.05512542751289 0.92613011245161 0.71843947899037 15.999 2 O 0.92613011245161 0.71843947899037 0.05512542751289 15.999 3 O 0.71843947899037 0.05512542751289 0.92613011245161 15.999 4 O 0.78156052100963 0.57386988754839 0.44487457248711 15.999 5 O 0.57386988754839 0.44487457248711 0.78156052100963 15.999 6 O 0.44487457248711 0.78156052100963 0.57386988754839 15.999 7 O 0.94487457248711 0.07386988754839 0.28156052100963 15.999 8 O 0.07386988754839 0.28156052100963 0.94487457248711 15.999 9 O 0.28156052100963 0.94487457248711 0.07386988754839 15.999 10 O 0.21843947899037 0.42613011245161 0.55512542751289 15.999 11 O 0.55512542751289 0.21843947899037 0.42613011245161 15.999 12 O 0.42613011245161 0.55512542751289 0.21843947899037 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Sr 0.10264149368025 0.75000000000000 0.39735850631975 87.620 16 Sr 0.75000000000000 0.39735850631975 0.10264149368025 87.620 17 Sr 0.39735850631975 0.10264149368025 0.75000000000000 87.620 18 Sr 0.89735850631975 0.25000000000000 0.60264149368025 87.620 19 Sr 0.25000000000000 0.60264149368025 0.89735850631975 87.620 20 Sr 0.60264149368025 0.89735850631975 0.25000000000000 87.620 21 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 22 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.749640740601144 0.000000000000000 0.000000000000000 b -4.874820370300572 8.443436559132319 0.000000000000000 c 0.000000000000000 0.000000000000000 11.586279119999999 Atomic positions (fractional): 1 O 0.48856042119460 0.84812552732792 0.56656500631829 15.999 > 1 2 O 0.35956510613332 0.51143957880540 0.56656500631829 15.999 > 2 3 O 0.15187447267208 0.64043489386668 0.56656500631829 15.999 > 3 4 O 0.18145886066125 0.15522708786127 0.60010166034837 15.999 > 4 5 O 0.97376822720001 0.81854113933875 0.60010166034837 15.999 > 5 6 O 0.84477291213873 0.02623177279999 0.60010166034837 15.999 > 6 7 O 0.51143957880540 0.15187447267208 0.43343499368171 15.999 > 7 8 O 0.64043489386668 0.48856042119460 0.43343499368171 15.999 > 8 9 O 0.84812552732792 0.35956510613332 0.43343499368171 15.999 > 9 10 O 0.81854113933875 0.84477291213873 0.39989833965163 15.999 > 10 11 O 0.15522708786127 0.97376822720001 0.39989833965163 15.999 > 11 12 O 0.02623177279999 0.18145886066125 0.39989833965163 15.999 > 12 13 O 0.15522708786127 0.18145886066125 0.89989833965163 15.999 > 1 14 O 0.02623177279999 0.84477291213873 0.89989833965163 15.999 > 2 15 O 0.81854113933875 0.97376822720001 0.89989833965163 15.999 > 3 16 O 0.84812552732792 0.48856042119460 0.93343499368171 15.999 > 4 17 O 0.64043489386668 0.15187447267208 0.93343499368171 15.999 > 5 18 O 0.51143957880540 0.35956510613332 0.93343499368171 15.999 > 6 19 O 0.17810624547207 0.48520780600541 0.76676832701504 15.999 > 7 20 O 0.30710156053335 0.82189375452793 0.76676832701504 15.999 > 8 21 O 0.51479219399459 0.69289843946665 0.76676832701504 15.999 > 9 22 O 0.48520780600541 0.17810624547207 0.73323167298496 15.999 > 10 23 O 0.82189375452793 0.30710156053335 0.73323167298496 15.999 > 11 24 O 0.69289843946665 0.51479219399459 0.73323167298496 15.999 > 12 25 O 0.82189375452793 0.51479219399459 0.23323167298496 15.999 > 1 26 O 0.69289843946665 0.17810624547207 0.23323167298496 15.999 > 2 27 O 0.48520780600541 0.30710156053335 0.23323167298496 15.999 > 3 28 O 0.51479219399459 0.82189375452793 0.26676832701504 15.999 > 4 29 O 0.30710156053335 0.48520780600541 0.26676832701504 15.999 > 5 30 O 0.17810624547207 0.69289843946665 0.26676832701504 15.999 > 6 31 O 0.84477291213873 0.81854113933875 0.10010166034838 15.999 > 7 32 O 0.97376822720001 0.15522708786127 0.10010166034838 15.999 > 8 33 O 0.18145886066125 0.02623177279999 0.10010166034838 15.999 > 9 34 O 0.15187447267208 0.51143957880540 0.06656500631829 15.999 > 10 35 O 0.48856042119460 0.64043489386668 0.06656500631829 15.999 > 11 36 O 0.35956510613332 0.84812552732792 0.06656500631829 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Sr 0.68597482701358 0.01930816034692 0.41666666666667 87.620 > 43 44 Sr 0.33333333333333 0.31402517298642 0.41666666666667 87.620 > 44 45 Sr 0.98069183965309 0.66666666666667 0.41666666666667 87.620 > 45 46 Sr 0.31402517298642 0.98069183965309 0.58333333333333 87.620 > 46 47 Sr 0.66666666666667 0.68597482701358 0.58333333333333 87.620 > 47 48 Sr 0.01930816034692 0.33333333333333 0.58333333333333 87.620 > 48 49 Sr 0.35264149368025 0.35264149368025 0.75000000000000 87.620 > 43 50 Sr 0.00000000000000 0.64735850631975 0.75000000000000 87.620 > 44 51 Sr 0.64735850631975 0.00000000000000 0.75000000000000 87.620 > 45 52 Sr 0.98069183965309 0.31402517298642 0.91666666666667 87.620 > 46 53 Sr 0.33333333333333 0.01930816034692 0.91666666666667 87.620 > 47 54 Sr 0.68597482701358 0.66666666666667 0.91666666666667 87.620 > 48 55 Sr 0.01930816034692 0.68597482701358 0.08333333333333 87.620 > 43 56 Sr 0.66666666666667 0.98069183965309 0.08333333333333 87.620 > 44 57 Sr 0.31402517298642 0.33333333333333 0.08333333333333 87.620 > 45 58 Sr 0.64735850631975 0.64735850631975 0.25000000000000 87.620 > 46 59 Sr 0.00000000000000 0.35264149368025 0.25000000000000 87.620 > 47 60 Sr 0.35264149368025 0.00000000000000 0.25000000000000 87.620 > 48 61 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 61 62 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 62 63 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 61 64 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 62 65 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 61 66 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2726657 0.0000000 0.0000000 -0.0000000 4.2726658 0.0000000 0.0000000 0.0000000 4.0514396 -------------------------- Born effective charges -------------------------- 1 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 2 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 3 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 4 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 5 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 6 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 7 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 8 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 9 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 10 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 11 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 12 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 13 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 14 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 15 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 16 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 17 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 18 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 19 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 20 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 21 Nb 6.4916008 0.1130360 -0.0000000 -0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 22 Nb 6.4916008 -0.1130360 -0.0000000 0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:33:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:33:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.874820370300577 2.814478853044104 3.862093039999996 b -4.874820370300567 2.814478853044104 3.862093039999996 c 0.000000000000005 -5.628957706088215 3.862093039999996 Atomic positions (fractional): 1 O 0.05512542751289 0.92613011245161 0.71843947899037 15.999 2 O 0.92613011245161 0.71843947899037 0.05512542751289 15.999 3 O 0.71843947899037 0.05512542751289 0.92613011245161 15.999 4 O 0.78156052100963 0.57386988754839 0.44487457248711 15.999 5 O 0.57386988754839 0.44487457248711 0.78156052100963 15.999 6 O 0.44487457248711 0.78156052100963 0.57386988754839 15.999 7 O 0.94487457248711 0.07386988754839 0.28156052100963 15.999 8 O 0.07386988754839 0.28156052100963 0.94487457248711 15.999 9 O 0.28156052100963 0.94487457248711 0.07386988754839 15.999 10 O 0.21843947899037 0.42613011245161 0.55512542751289 15.999 11 O 0.55512542751289 0.21843947899037 0.42613011245161 15.999 12 O 0.42613011245161 0.55512542751289 0.21843947899037 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Sr 0.10264149368025 0.75000000000000 0.39735850631975 87.620 16 Sr 0.75000000000000 0.39735850631975 0.10264149368025 87.620 17 Sr 0.39735850631975 0.10264149368025 0.75000000000000 87.620 18 Sr 0.89735850631975 0.25000000000000 0.60264149368025 87.620 19 Sr 0.25000000000000 0.60264149368025 0.89735850631975 87.620 20 Sr 0.60264149368025 0.89735850631975 0.25000000000000 87.620 21 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 22 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.749640740601144 0.000000000000000 0.000000000000000 b -4.874820370300572 8.443436559132319 0.000000000000000 c 0.000000000000000 0.000000000000000 11.586279119999999 Atomic positions (fractional): 1 O 0.48856042119460 0.84812552732792 0.56656500631829 15.999 > 1 2 O 0.35956510613332 0.51143957880540 0.56656500631829 15.999 > 2 3 O 0.15187447267208 0.64043489386668 0.56656500631829 15.999 > 3 4 O 0.18145886066125 0.15522708786127 0.60010166034837 15.999 > 4 5 O 0.97376822720001 0.81854113933875 0.60010166034837 15.999 > 5 6 O 0.84477291213873 0.02623177279999 0.60010166034837 15.999 > 6 7 O 0.51143957880540 0.15187447267208 0.43343499368171 15.999 > 7 8 O 0.64043489386668 0.48856042119460 0.43343499368171 15.999 > 8 9 O 0.84812552732792 0.35956510613332 0.43343499368171 15.999 > 9 10 O 0.81854113933875 0.84477291213873 0.39989833965163 15.999 > 10 11 O 0.15522708786127 0.97376822720001 0.39989833965163 15.999 > 11 12 O 0.02623177279999 0.18145886066125 0.39989833965163 15.999 > 12 13 O 0.15522708786127 0.18145886066125 0.89989833965163 15.999 > 1 14 O 0.02623177279999 0.84477291213873 0.89989833965163 15.999 > 2 15 O 0.81854113933875 0.97376822720001 0.89989833965163 15.999 > 3 16 O 0.84812552732792 0.48856042119460 0.93343499368171 15.999 > 4 17 O 0.64043489386668 0.15187447267208 0.93343499368171 15.999 > 5 18 O 0.51143957880540 0.35956510613332 0.93343499368171 15.999 > 6 19 O 0.17810624547207 0.48520780600541 0.76676832701504 15.999 > 7 20 O 0.30710156053335 0.82189375452793 0.76676832701504 15.999 > 8 21 O 0.51479219399459 0.69289843946665 0.76676832701504 15.999 > 9 22 O 0.48520780600541 0.17810624547207 0.73323167298496 15.999 > 10 23 O 0.82189375452793 0.30710156053335 0.73323167298496 15.999 > 11 24 O 0.69289843946665 0.51479219399459 0.73323167298496 15.999 > 12 25 O 0.82189375452793 0.51479219399459 0.23323167298496 15.999 > 1 26 O 0.69289843946665 0.17810624547207 0.23323167298496 15.999 > 2 27 O 0.48520780600541 0.30710156053335 0.23323167298496 15.999 > 3 28 O 0.51479219399459 0.82189375452793 0.26676832701504 15.999 > 4 29 O 0.30710156053335 0.48520780600541 0.26676832701504 15.999 > 5 30 O 0.17810624547207 0.69289843946665 0.26676832701504 15.999 > 6 31 O 0.84477291213873 0.81854113933875 0.10010166034838 15.999 > 7 32 O 0.97376822720001 0.15522708786127 0.10010166034838 15.999 > 8 33 O 0.18145886066125 0.02623177279999 0.10010166034838 15.999 > 9 34 O 0.15187447267208 0.51143957880540 0.06656500631829 15.999 > 10 35 O 0.48856042119460 0.64043489386668 0.06656500631829 15.999 > 11 36 O 0.35956510613332 0.84812552732792 0.06656500631829 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Sr 0.68597482701358 0.01930816034692 0.41666666666667 87.620 > 43 44 Sr 0.33333333333333 0.31402517298642 0.41666666666667 87.620 > 44 45 Sr 0.98069183965309 0.66666666666667 0.41666666666667 87.620 > 45 46 Sr 0.31402517298642 0.98069183965309 0.58333333333333 87.620 > 46 47 Sr 0.66666666666667 0.68597482701358 0.58333333333333 87.620 > 47 48 Sr 0.01930816034692 0.33333333333333 0.58333333333333 87.620 > 48 49 Sr 0.35264149368025 0.35264149368025 0.75000000000000 87.620 > 43 50 Sr 0.00000000000000 0.64735850631975 0.75000000000000 87.620 > 44 51 Sr 0.64735850631975 0.00000000000000 0.75000000000000 87.620 > 45 52 Sr 0.98069183965309 0.31402517298642 0.91666666666667 87.620 > 46 53 Sr 0.33333333333333 0.01930816034692 0.91666666666667 87.620 > 47 54 Sr 0.68597482701358 0.66666666666667 0.91666666666667 87.620 > 48 55 Sr 0.01930816034692 0.68597482701358 0.08333333333333 87.620 > 43 56 Sr 0.66666666666667 0.98069183965309 0.08333333333333 87.620 > 44 57 Sr 0.31402517298642 0.33333333333333 0.08333333333333 87.620 > 45 58 Sr 0.64735850631975 0.64735850631975 0.25000000000000 87.620 > 46 59 Sr 0.00000000000000 0.35264149368025 0.25000000000000 87.620 > 47 60 Sr 0.35264149368025 0.00000000000000 0.25000000000000 87.620 > 48 61 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 61 62 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 62 63 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 61 64 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 62 65 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 61 66 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2726657 0.0000000 0.0000000 -0.0000000 4.2726658 0.0000000 0.0000000 0.0000000 4.0514396 -------------------------- Born effective charges -------------------------- 1 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 2 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 3 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 4 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 5 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 6 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 7 O -2.1041788 -0.5475294 0.4329028 -0.4258233 -2.9571399 0.9692394 0.4170379 0.9779755 -2.3898536 8 O -2.3224256 0.5518281 0.6229346 0.6735342 -2.7388932 -0.8595245 0.6384326 -0.8501532 -2.3898536 9 O -3.1653737 -0.1868579 -1.0558373 -0.0651518 -1.8959450 -0.1097149 -1.0554706 -0.1278223 -2.3898536 10 O -2.3224256 -0.5518281 -0.6229346 -0.6735342 -2.7388932 -0.8595245 -0.6384326 -0.8501532 -2.3898536 11 O -3.1653737 0.1868579 1.0558373 0.0651518 -1.8959450 -0.1097149 1.0554706 -0.1278223 -2.3898536 12 O -2.1041788 0.5475294 -0.4329028 0.4258233 -2.9571399 0.9692394 -0.4170379 0.9779755 -2.3898536 13 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 14 Na 0.7765795 -0.0000000 -0.0000000 -0.0000000 0.7765795 0.0000000 -0.0000000 -0.0000000 1.3572760 15 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 16 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 17 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 18 Sr 2.7127201 -0.1283936 0.4031242 -0.1283936 2.5644639 -0.2327439 0.3720671 -0.2148130 2.3695902 19 Sr 2.7127201 0.1283936 -0.4031242 0.1283936 2.5644639 -0.2327439 -0.3720671 -0.2148130 2.3695902 20 Sr 2.4903358 -0.0000000 -0.0000000 -0.0000000 2.7868482 0.4654877 -0.0000000 0.4296260 2.3695902 21 Nb 6.4916008 0.1130360 -0.0000000 -0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 22 Nb 6.4916008 -0.1130360 -0.0000000 0.1130360 6.4916008 0.0000000 -0.0000000 -0.0000000 5.8730747 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.793 ( 0.000 0.000 0.000) 0.000 8.457 ( 0.000 0.000 0.000) 0.000 8.457 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.495 ( 0.000 0.000 0.000) 0.000 9.495 ( 0.000 0.000 0.000) 0.000 10.401 ( 0.000 0.000 0.000) 0.000 11.006 ( 0.000 0.000 0.000) 0.000 11.006 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.208 ( 0.000 0.000 0.000) 0.000 11.678 ( 0.000 0.000 0.000) 0.000 11.678 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 12.244 ( 0.000 0.000 0.000) 0.000 13.692 ( 0.000 0.000 0.000) 0.000 13.751 ( 0.000 0.000 0.000) 0.000 13.751 ( 0.000 0.000 0.000) 0.000 15.407 ( 0.000 0.000 0.000) 0.000 15.557 ( 0.000 0.000 0.000) 0.000 15.557 ( 0.000 0.000 0.000) 0.000 15.583 ( 0.000 0.000 0.000) 0.000 15.583 ( 0.000 0.000 0.000) 0.000 16.708 ( 0.000 0.000 0.000) 0.000 16.708 ( 0.000 0.000 0.000) 0.000 20.612 ( 0.000 0.000 0.000) 0.000 20.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 19.918 11.500 20.630) 30.896 0.665 ( 20.964 12.103 20.518) 31.733 1.217 ( 35.990 20.779 38.510) 56.658 2.815 ( -2.277 -1.314 -3.717) 4.553 2.878 ( 2.789 1.610 0.560) 3.269 2.949 ( 8.640 4.988 1.412) 10.076 3.286 ( -2.761 -1.594 -0.811) 3.290 3.426 ( -3.964 -2.289 -8.914) 10.021 3.468 ( -10.927 -6.308 -1.978) 12.771 3.487 ( 1.285 0.742 -1.195) 1.905 3.584 ( 3.928 2.268 -0.463) 4.559 3.712 ( 4.620 2.667 3.136) 6.188 3.813 ( 0.909 0.525 7.427) 7.500 4.044 ( -1.569 -0.906 -3.406) 3.858 4.150 ( 4.635 2.676 -1.549) 5.571 4.468 ( -6.575 -3.796 -1.893) 7.825 4.506 ( -4.731 -2.732 0.633) 5.500 4.896 ( -2.350 -1.357 6.710) 7.238 4.952 ( -2.993 -1.728 -1.072) 3.618 5.067 ( 2.531 1.461 -5.648) 6.359 5.204 ( 5.355 3.091 1.660) 6.402 5.230 ( -5.499 -3.175 -1.913) 6.631 5.569 ( 4.690 2.708 -8.480) 10.062 5.646 ( -5.155 -2.976 -7.672) 9.710 5.729 ( -1.360 -0.785 -7.599) 7.760 5.806 ( -0.244 -0.141 -2.681) 2.696 5.913 ( 1.573 0.908 0.776) 1.976 5.976 ( 0.542 0.313 1.428) 1.560 5.982 ( 4.302 2.484 -12.421) 13.377 6.291 ( -2.699 -1.558 3.530) 4.709 6.488 ( -1.885 -1.088 4.019) 4.570 6.490 ( -2.749 -1.587 6.993) 7.679 6.559 ( 20.604 11.896 -33.758) 41.299 6.759 ( 1.385 0.800 -4.010) 4.317 6.776 ( 5.556 3.207 -6.495) 9.129 7.460 ( 1.458 0.842 3.955) 4.299 7.592 ( 10.318 5.957 0.728) 11.937 7.781 ( -4.113 -2.375 3.044) 5.641 8.428 ( -1.529 -0.883 -4.470) 4.806 8.466 ( 0.442 0.255 0.790) 0.940 9.156 ( -0.249 -0.144 10.003) 10.007 9.168 ( -12.942 -7.472 23.552) 27.892 9.536 ( 3.399 1.963 1.192) 4.102 10.326 ( 3.792 2.189 -10.999) 11.838 10.613 ( -8.229 -4.751 0.374) 9.509 10.841 ( -13.966 -8.063 -0.677) 16.141 11.018 ( -3.739 -2.159 6.923) 8.159 11.041 ( 4.888 2.822 -4.789) 7.402 11.173 ( 5.036 2.908 -11.769) 13.127 11.644 ( -2.512 -1.450 -1.293) 3.175 11.688 ( 0.909 0.525 1.742) 2.034 11.803 ( 1.052 0.607 10.912) 10.980 11.986 ( 22.660 13.083 -36.283) 44.733 12.218 ( 1.862 1.075 -6.460) 6.808 13.832 ( 5.478 3.163 6.041) 8.747 13.835 ( 6.735 3.889 2.044) 8.042 14.780 ( -31.409 -18.134 44.327) 57.273 15.338 ( -2.380 -1.374 -4.644) 5.397 15.431 ( -4.987 -2.880 -9.823) 11.387 15.549 ( -2.837 -1.638 3.082) 4.498 15.680 ( 6.838 3.948 3.670) 8.708 16.664 ( -3.030 -1.749 -2.261) 4.166 16.961 ( 11.627 6.713 17.496) 22.053 19.150 ( 2.164 1.249 -17.061) 17.243 20.627 ( 0.650 0.375 1.366) 1.558 20.714 ( 1.430 0.826 0.230) 1.667 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 18.465 10.661 19.977) 29.218 1.320 ( 20.678 11.938 19.325) 30.717 2.306 ( 30.085 17.370 30.397) 46.161 2.656 ( -6.437 -3.716 -8.764) 11.491 2.871 ( -5.585 -3.225 -5.450) 8.443 3.118 ( -0.129 -0.074 0.941) 0.953 3.186 ( -5.693 -3.287 -6.869) 9.508 3.315 ( -1.613 -0.931 -0.320) 1.890 3.325 ( 12.679 7.320 4.573) 15.338 3.531 ( 3.042 1.756 0.935) 3.635 3.676 ( 2.880 1.663 0.453) 3.357 3.858 ( 4.275 2.468 5.782) 7.603 3.864 ( -1.997 -1.153 3.290) 4.018 3.963 ( -1.012 -0.584 -5.695) 5.814 4.137 ( -3.112 -1.797 -4.167) 5.502 4.300 ( -6.721 -3.881 -1.765) 7.959 4.412 ( -6.906 -3.987 2.508) 8.360 4.846 ( -3.874 -2.236 -5.876) 7.385 4.931 ( -4.417 -2.550 9.521) 10.801 5.023 ( 2.868 1.656 -6.126) 6.964 5.160 ( -0.197 -0.114 -5.826) 5.830 5.310 ( 2.429 1.402 -0.144) 2.808 5.442 ( -5.181 -2.991 -6.009) 8.479 5.492 ( 1.890 1.091 -15.063) 15.221 5.515 ( -2.032 -1.173 -9.276) 9.568 5.825 ( -8.324 -4.806 -3.101) 10.099 5.877 ( 4.372 2.524 2.136) 5.481 5.942 ( -0.628 -0.363 1.940) 2.071 5.995 ( 0.725 0.419 0.580) 1.019 6.321 ( 8.769 5.063 -12.471) 16.065 6.476 ( -5.443 -3.142 4.568) 7.770 6.523 ( -0.977 -0.564 5.732) 5.842 6.614 ( 3.831 2.212 3.280) 5.507 6.718 ( -0.069 -0.040 -4.550) 4.551 6.850 ( 11.164 6.445 -6.233) 14.319 7.572 ( 2.801 1.617 5.931) 6.755 7.673 ( -9.667 -5.581 2.265) 11.390 7.831 ( 6.907 3.988 8.305) 11.514 8.306 ( -2.441 -1.409 -7.953) 8.438 8.475 ( -0.714 -0.412 -0.559) 0.996 9.236 ( -3.231 -1.866 13.131) 13.650 9.295 ( -0.574 -0.331 12.359) 12.376 9.656 ( 6.713 3.876 2.198) 8.057 10.243 ( 3.735 2.156 -13.949) 14.600 10.394 ( -9.761 -5.635 -5.870) 12.708 10.517 ( -14.101 -8.141 -4.668) 16.938 11.046 ( -3.098 -1.788 8.022) 8.783 11.095 ( 6.114 3.530 -5.639) 9.036 11.149 ( 4.085 2.358 -4.304) 6.385 11.554 ( -4.806 -2.775 -1.659) 5.792 11.747 ( 2.284 1.319 2.455) 3.603 11.954 ( -0.224 -0.129 11.433) 11.435 11.962 ( 5.661 3.269 -12.492) 14.099 12.176 ( 4.684 2.705 -10.494) 11.806 14.026 ( 9.776 5.644 1.123) 11.345 14.058 ( 8.396 4.847 6.568) 11.710 14.698 ( -17.037 -9.836 20.222) 28.213 15.123 ( -5.329 -3.077 -14.164) 15.443 15.332 ( 0.759 0.438 -1.393) 1.646 15.518 ( -5.119 -2.955 4.226) 7.266 15.884 ( 8.974 5.181 3.735) 11.015 16.537 ( -5.852 -3.379 -4.097) 7.903 17.483 ( 14.737 8.509 22.407) 28.137 18.908 ( -5.762 -3.327 -16.238) 17.548 20.667 ( 0.986 0.569 2.283) 2.551 20.743 ( 1.326 0.766 -0.446) 1.595 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 15.515 8.958 18.006) 25.401 1.936 ( 19.241 11.109 16.163) 27.475 2.335 ( -11.101 -6.409 -13.789) 18.827 2.499 ( -17.023 -9.828 -12.717) 23.412 3.003 ( 4.812 2.778 8.938) 10.525 3.067 ( 0.565 0.326 -6.626) 6.658 3.166 ( 14.050 8.112 6.131) 17.343 3.400 ( 1.337 0.772 7.735) 7.888 3.569 ( 1.328 0.767 -2.713) 3.117 3.588 ( -8.554 -4.938 -4.110) 10.698 3.777 ( 10.774 6.220 10.752) 16.443 3.864 ( 0.091 0.052 3.798) 3.799 3.870 ( -0.483 -0.279 -1.450) 1.553 3.999 ( -2.404 -1.388 -4.427) 5.226 4.054 ( 8.843 5.105 5.502) 11.599 4.225 ( 1.965 1.134 0.371) 2.299 4.275 ( -8.611 -4.971 0.280) 9.947 4.564 ( -14.419 -8.325 -14.461) 22.053 4.958 ( -5.628 -3.249 11.074) 12.840 5.016 ( 1.175 0.679 -11.376) 11.457 5.066 ( 6.786 3.918 -2.687) 8.283 5.203 ( -6.259 -3.614 -3.496) 8.028 5.408 ( -0.194 -0.112 2.613) 2.623 5.442 ( 1.475 0.852 -6.029) 6.265 5.464 ( 9.479 5.473 -5.926) 12.447 5.625 ( -10.855 -6.267 1.815) 12.665 5.938 ( 2.112 1.220 -2.586) 3.555 5.943 ( -1.760 -1.016 2.315) 3.081 6.084 ( 1.939 1.120 9.513) 9.773 6.246 ( 1.816 1.048 -14.828) 14.976 6.492 ( -2.057 -1.188 8.865) 9.177 6.553 ( 1.180 0.681 -3.522) 3.777 6.672 ( -2.754 -1.590 3.465) 4.703 6.678 ( 2.684 1.550 -3.569) 4.727 7.090 ( 15.175 8.761 1.368) 17.575 7.410 ( -14.963 -8.639 -0.753) 17.295 7.767 ( 6.672 3.852 5.849) 9.672 7.944 ( -5.953 -3.437 2.321) 7.255 8.245 ( 6.682 3.858 -2.479) 8.104 8.396 ( -4.998 -2.886 -3.219) 6.609 9.351 ( 0.745 0.430 7.824) 7.871 9.397 ( -0.760 -0.439 4.350) 4.438 9.850 ( 9.532 5.503 3.381) 11.514 10.100 ( -9.159 -5.288 -5.892) 12.106 10.179 ( 4.888 2.822 -12.810) 13.998 10.240 ( -11.482 -6.629 3.004) 13.594 11.082 ( -2.755 -1.590 6.669) 7.388 11.101 ( 3.337 1.926 -6.227) 7.322 11.259 ( 7.294 4.211 0.985) 8.480 11.418 ( -6.760 -3.903 -1.770) 8.003 11.828 ( 1.606 0.927 4.149) 4.545 11.905 ( 0.517 0.298 -6.407) 6.434 12.067 ( -2.038 -1.177 10.473) 10.734 12.135 ( 4.164 2.404 -10.617) 11.655 14.207 ( 8.060 4.653 -1.566) 9.438 14.250 ( 1.891 1.092 4.093) 4.639 14.668 ( -6.402 -3.696 15.745) 17.394 14.850 ( -3.848 -2.222 -14.545) 15.209 15.372 ( 4.788 2.764 -1.786) 5.810 15.453 ( -6.157 -3.554 3.286) 7.832 16.114 ( 9.189 5.305 4.462) 11.510 16.343 ( -8.057 -4.651 -4.879) 10.505 18.041 ( 13.644 7.877 21.813) 26.908 18.531 ( -10.422 -6.017 -19.024) 22.510 20.715 ( 0.720 0.416 2.393) 2.533 20.746 ( 0.227 0.131 -1.621) 1.642 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.000 13.779 26.656) 30.007 0.969 ( -0.000 14.652 26.856) 30.593 1.783 ( -0.000 27.804 48.940) 56.286 2.828 ( 0.000 1.264 -2.458) 2.764 2.895 ( -0.000 5.238 -1.112) 5.355 2.916 ( -0.000 5.280 2.638) 5.902 3.278 ( 0.000 -5.875 -9.102) 10.833 3.289 ( 0.000 -1.945 -0.826) 2.113 3.470 ( -0.000 2.964 -4.157) 5.106 3.470 ( 0.000 2.483 -7.335) 7.744 3.620 ( 0.000 -0.997 0.902) 1.345 3.666 ( -0.000 0.136 3.210) 3.213 3.886 ( -0.000 -4.201 7.615) 8.697 4.071 ( -0.000 0.861 -1.068) 1.372 4.082 ( -0.000 3.705 -2.809) 4.650 4.443 ( 0.000 -7.554 -2.439) 7.938 4.487 ( 0.000 -5.473 -0.780) 5.529 4.955 ( 0.000 3.281 -11.642) 12.095 5.028 ( -0.000 1.250 7.457) 7.561 5.032 ( -0.000 -1.071 2.509) 2.728 5.112 ( 0.000 -1.983 1.646) 2.577 5.311 ( 0.000 -1.402 0.614) 1.531 5.488 ( 0.000 5.604 -10.968) 12.317 5.512 ( 0.000 0.293 -14.148) 14.151 5.641 ( 0.000 0.492 -9.053) 9.066 5.652 ( 0.000 5.278 -11.174) 12.358 5.751 ( 0.000 1.350 -2.907) 3.206 5.880 ( 0.000 -1.577 -4.746) 5.001 5.991 ( -0.000 -0.789 1.658) 1.836 6.201 ( -0.000 13.502 -10.345) 17.009 6.517 ( -0.000 3.985 1.531) 4.269 6.565 ( -0.000 -0.065 4.656) 4.656 6.578 ( -0.000 -5.359 12.669) 13.756 6.687 ( 0.000 1.109 -4.864) 4.989 6.720 ( -0.000 4.215 -4.188) 5.942 7.554 ( -0.000 2.469 8.218) 8.581 7.626 ( -0.000 10.875 6.050) 12.444 7.858 ( 0.000 -4.605 7.185) 8.534 8.370 ( 0.000 -4.894 -4.428) 6.600 8.462 ( -0.000 0.648 -1.060) 1.243 9.305 ( -0.000 -0.817 12.813) 12.839 9.380 ( 0.000 -10.965 10.955) 15.500 9.510 ( -0.000 1.822 -0.178) 1.831 10.162 ( 0.000 4.857 -15.173) 15.931 10.657 ( 0.000 -9.728 -4.890) 10.888 10.797 ( 0.000 -2.045 -19.603) 19.710 10.800 ( 0.000 -3.414 2.185) 4.053 11.010 ( 0.000 -8.430 6.379) 10.571 11.329 ( -0.000 7.492 2.742) 7.978 11.547 ( -0.000 12.233 -12.679) 17.618 11.702 ( -0.000 9.578 -6.109) 11.360 11.714 ( -0.000 3.345 2.228) 4.019 11.954 ( -0.000 0.689 12.145) 12.165 12.173 ( 0.000 -2.822 -3.582) 4.560 13.873 ( -0.000 5.971 4.987) 7.780 13.878 ( -0.000 7.316 3.348) 8.046 15.032 ( 0.000 -24.019 4.829) 24.500 15.210 ( 0.000 -8.220 -5.965) 10.156 15.439 ( -0.000 8.543 -9.379) 12.686 15.679 ( -0.000 0.484 9.254) 9.266 15.694 ( -0.000 2.660 -0.038) 2.660 16.783 ( 0.000 -6.769 8.503) 10.869 17.073 ( -0.000 5.034 22.088) 22.654 18.945 ( 0.000 1.386 -14.820) 14.885 20.651 ( -0.000 0.698 2.439) 2.536 20.719 ( -0.000 1.425 0.429) 1.488 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 9.499 11.322 23.562) 27.814 1.480 ( 10.397 13.318 22.745) 28.334 2.583 ( 7.530 15.694 25.582) 30.942 2.684 ( -10.415 2.198 -2.614) 10.960 2.884 ( -5.072 0.327 -3.171) 5.991 3.102 ( -1.494 0.736 -6.290) 6.507 3.167 ( 3.408 6.206 3.457) 7.879 3.285 ( 3.037 3.655 2.630) 5.431 3.325 ( 1.277 4.990 -2.152) 5.582 3.509 ( 4.188 1.580 0.566) 4.512 3.651 ( 2.726 0.472 0.198) 2.774 3.764 ( 8.474 0.190 -3.396) 9.131 3.908 ( -1.131 -4.266 3.374) 5.555 4.012 ( -4.357 -0.145 2.873) 5.221 4.085 ( -0.124 -2.855 -4.353) 5.207 4.293 ( -6.109 -8.917 -0.863) 10.843 4.468 ( 0.882 -4.090 1.359) 4.399 4.816 ( -0.322 2.130 -12.609) 12.791 4.947 ( -5.515 4.403 -2.312) 7.426 5.107 ( -4.349 -2.391 5.874) 7.690 5.180 ( -3.166 -1.796 1.224) 3.840 5.257 ( 0.020 1.582 -1.209) 1.991 5.303 ( -1.403 -0.372 -9.716) 9.824 5.406 ( -0.997 -3.777 -6.613) 7.680 5.470 ( -4.620 2.929 -5.035) 7.435 5.697 ( 11.733 2.886 -11.445) 16.643 5.817 ( 4.227 -0.220 -1.788) 4.595 5.870 ( 7.425 -1.097 0.262) 7.510 5.995 ( -0.162 -0.115 1.176) 1.193 6.163 ( -0.572 3.193 -6.600) 7.354 6.505 ( -0.642 1.025 -6.226) 6.343 6.584 ( 2.681 5.336 -5.179) 7.904 6.636 ( -4.346 -1.043 2.792) 5.270 6.684 ( 0.925 -3.908 7.254) 8.291 6.827 ( 5.254 3.115 8.881) 10.779 7.663 ( -1.361 4.311 7.823) 9.035 7.822 ( -9.159 -8.586 6.900) 14.325 7.888 ( 7.738 8.650 8.452) 14.358 8.217 ( -3.243 -7.014 -7.866) 11.027 8.454 ( 0.540 -1.222 -1.535) 2.035 9.383 ( -3.290 -2.217 6.359) 7.495 9.416 ( -0.492 -1.082 5.062) 5.199 9.595 ( 7.416 1.287 1.140) 7.613 10.024 ( 2.597 5.646 -16.669) 17.790 10.434 ( -11.061 -6.907 -2.559) 13.289 10.528 ( -5.976 -2.349 -9.887) 11.789 10.905 ( 11.531 -2.204 -0.029) 11.740 11.053 ( 3.127 -5.377 4.464) 7.657 11.293 ( -9.832 5.891 2.012) 11.637 11.515 ( 0.075 -3.241 -3.965) 5.122 11.762 ( 5.504 7.144 -4.857) 10.243 11.807 ( 2.224 6.805 1.538) 7.323 12.085 ( -0.663 -1.221 -5.628) 5.797 12.099 ( -0.328 1.023 10.141) 10.198 13.997 ( 3.714 7.522 1.084) 8.459 14.052 ( 6.732 7.625 3.538) 10.769 14.872 ( -2.543 -14.564 0.796) 14.806 15.066 ( -4.938 -6.883 -1.360) 8.579 15.337 ( -4.663 9.954 -9.027) 14.223 15.642 ( -6.266 1.181 0.974) 6.450 15.891 ( 6.407 3.911 9.674) 12.245 16.675 ( -14.060 -7.328 6.731) 17.224 17.573 ( 16.792 5.478 22.434) 28.553 18.722 ( -2.743 -4.839 -17.040) 17.925 20.695 ( 0.465 0.848 2.908) 3.065 20.736 ( 0.293 1.112 -0.258) 1.178 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 12.156 9.115 19.117) 24.419 2.024 ( 13.902 13.013 17.282) 25.716 2.342 ( -16.901 -3.980 -9.149) 19.626 2.539 ( -18.470 -3.937 -13.302) 23.100 2.949 ( 3.592 1.573 -4.061) 5.645 3.125 ( -2.030 3.944 5.641) 7.176 3.173 ( 5.441 8.215 2.332) 10.126 3.394 ( 8.160 2.200 0.968) 8.507 3.532 ( 1.870 1.901 -1.098) 2.883 3.622 ( -4.467 -3.908 -2.982) 6.643 3.793 ( 4.872 -0.851 -3.356) 5.977 3.864 ( 6.746 4.670 13.763) 16.024 3.877 ( 0.925 -6.194 -3.627) 7.237 3.948 ( -3.242 1.887 3.740) 5.297 4.076 ( 0.848 0.937 3.778) 3.984 4.194 ( 5.853 1.425 5.246) 7.988 4.383 ( -8.227 -3.591 -1.767) 9.149 4.630 ( -17.967 -0.761 -8.334) 19.821 4.830 ( 0.586 2.367 -10.750) 11.023 5.006 ( 3.064 0.023 -1.280) 3.321 5.134 ( -4.558 -1.724 1.449) 5.084 5.222 ( -2.392 -6.273 5.669) 8.787 5.300 ( 7.931 3.776 -3.320) 9.390 5.396 ( 0.292 3.718 0.910) 3.839 5.469 ( -0.280 3.954 1.960) 4.422 5.680 ( -0.690 -2.566 -2.763) 3.833 5.840 ( 5.319 -1.532 -3.572) 6.588 5.947 ( 1.686 0.256 0.084) 1.708 6.058 ( 3.633 0.221 -6.063) 7.072 6.128 ( 3.780 3.195 2.347) 5.478 6.421 ( 3.416 -1.747 -7.876) 8.760 6.552 ( 2.571 2.131 -10.239) 10.770 6.637 ( -2.918 -0.762 5.888) 6.615 6.752 ( -0.963 -1.209 6.946) 7.116 7.076 ( 7.802 3.614 10.157) 13.308 7.602 ( -16.700 -11.707 4.960) 20.989 7.785 ( 2.113 4.364 2.515) 5.462 7.979 ( -6.322 -7.177 -5.249) 10.910 8.176 ( 9.026 5.442 4.309) 11.386 8.404 ( -2.887 -2.932 0.015) 4.115 9.376 ( -0.437 -0.583 -7.208) 7.244 9.388 ( -0.762 0.004 -3.599) 3.679 9.751 ( 11.595 1.092 -0.919) 11.683 9.988 ( 5.016 10.769 -5.834) 13.235 10.172 ( -12.189 -5.931 -2.824) 13.846 10.381 ( -6.313 -2.697 4.529) 8.224 11.048 ( 3.420 -0.352 1.737) 3.852 11.124 ( 10.391 -0.883 -0.994) 10.476 11.243 ( -6.482 -0.073 5.608) 8.571 11.405 ( -3.571 -7.383 -1.451) 8.329 11.820 ( 3.491 3.705 -4.976) 7.118 11.906 ( -0.266 5.448 3.986) 6.756 12.001 ( 1.404 1.665 -8.742) 9.009 12.227 ( -1.552 1.608 10.992) 11.217 14.108 ( 5.691 6.869 -5.092) 10.271 14.237 ( 5.518 5.299 0.865) 7.699 14.716 ( -3.009 -7.718 -5.824) 10.126 14.951 ( -9.066 -6.423 11.822) 16.223 15.303 ( 2.674 8.309 -6.884) 11.117 15.546 ( -6.934 1.616 -2.652) 7.597 16.156 ( 5.484 5.344 12.287) 14.477 16.462 ( -14.594 -8.218 4.047) 17.231 18.118 ( 16.328 3.649 16.218) 23.301 18.369 ( -7.795 -6.284 -16.842) 19.594 20.732 ( -0.394 0.339 -1.337) 1.435 20.744 ( 0.331 0.736 2.621) 2.742 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -21.431 -6.114 -10.250) 24.530 2.002 ( -23.911 -3.791 -15.080) 28.523 2.424 ( 9.602 7.076 15.203) 19.324 2.519 ( 13.896 12.833 11.291) 22.029 2.951 ( 1.487 0.933 -3.488) 3.905 3.114 ( -4.933 -4.851 2.304) 7.292 3.280 ( -6.237 -3.404 -8.367) 10.977 3.367 ( -10.165 1.479 -3.619) 10.891 3.541 ( 7.365 3.712 1.757) 8.433 3.606 ( 0.586 0.366 3.865) 3.926 3.719 ( -3.253 -9.101 -7.677) 12.343 3.774 ( 1.386 -1.954 -1.728) 2.954 3.908 ( 4.391 3.920 0.621) 5.918 3.982 ( -1.191 -3.721 1.278) 4.110 4.073 ( -8.624 -3.653 -7.432) 11.956 4.166 ( -2.685 -2.761 -2.181) 4.426 4.368 ( -5.926 5.620 3.368) 8.834 4.660 ( 10.676 12.871 15.021) 22.478 4.788 ( 4.067 0.202 -5.988) 7.241 5.079 ( -2.156 0.516 0.040) 2.218 5.138 ( 9.942 1.266 3.103) 10.492 5.235 ( -2.122 -2.284 8.755) 9.293 5.416 ( -1.659 3.634 0.580) 4.036 5.473 ( 10.997 3.243 -0.401) 11.472 5.526 ( -0.796 -0.940 4.983) 5.133 5.621 ( -5.086 -2.255 6.225) 8.349 5.857 ( 4.354 -0.814 -3.739) 5.797 5.956 ( 1.585 0.180 -7.594) 7.760 5.989 ( -1.766 -0.693 2.207) 2.910 6.227 ( 7.944 2.282 -9.431) 12.540 6.450 ( 5.036 -1.044 -4.342) 6.731 6.487 ( 1.386 -0.476 3.121) 3.448 6.644 ( -1.400 -4.081 3.308) 5.437 6.810 ( -3.314 5.368 5.122) 8.126 7.293 ( -17.917 -11.347 4.203) 21.621 7.345 ( 9.525 4.122 6.563) 12.279 7.702 ( -2.750 -6.658 -9.088) 11.597 7.910 ( -0.932 5.211 -1.751) 5.576 8.297 ( 1.420 -4.458 3.091) 5.608 8.415 ( 0.875 2.660 4.917) 5.658 9.215 ( -0.759 -0.473 -13.910) 13.939 9.283 ( 0.088 -0.375 -11.765) 11.772 9.914 ( -10.101 -4.666 -1.892) 11.286 9.953 ( 15.277 0.889 -0.663) 15.317 10.210 ( 7.075 15.175 5.159) 17.520 10.384 ( -4.393 -2.048 10.397) 11.471 11.031 ( -1.645 0.783 -3.872) 4.279 11.202 ( -2.123 -8.417 0.261) 8.685 11.291 ( 4.235 -1.033 3.953) 5.885 11.321 ( 1.858 -1.449 4.868) 5.409 11.803 ( -0.576 0.876 -3.963) 4.099 11.924 ( 1.834 1.998 -10.041) 10.401 11.990 ( -0.107 3.544 3.082) 4.698 12.358 ( -3.982 1.429 14.778) 15.372 14.122 ( 3.391 2.478 -11.683) 12.415 14.294 ( -2.483 2.691 -0.444) 3.689 14.512 ( -5.133 -3.270 -8.000) 10.052 15.018 ( -0.742 -4.610 16.772) 17.410 15.361 ( 5.481 5.814 -4.094) 8.978 15.418 ( -5.068 4.262 -6.608) 9.355 16.220 ( -13.873 -7.970 2.209) 16.151 16.428 ( 2.707 5.910 13.590) 15.065 17.868 ( -10.824 -10.282 -22.302) 26.838 18.610 ( 12.999 4.303 15.020) 20.325 20.700 ( -1.103 -0.215 -1.812) 2.132 20.775 ( -0.593 0.316 1.691) 1.819 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -25.750 -5.109 -7.632) 27.338 1.423 ( -27.319 -3.501 -11.517) 29.853 2.459 ( -39.061 -7.957 -12.608) 41.809 2.747 ( 1.245 5.332 7.899) 9.611 2.903 ( 6.995 6.162 7.433) 11.923 3.078 ( 5.963 -0.807 0.546) 6.042 3.153 ( 4.252 1.705 -4.998) 6.780 3.286 ( -3.257 -3.874 -1.079) 5.175 3.418 ( -9.988 -4.278 -2.710) 11.198 3.549 ( -2.092 -0.779 -0.081) 2.234 3.703 ( 0.364 1.715 1.025) 2.031 3.807 ( -2.287 -0.713 -1.646) 2.907 3.909 ( -8.014 1.897 -2.550) 8.621 3.950 ( 6.452 -2.238 2.920) 7.427 4.100 ( 9.034 4.121 -0.554) 9.946 4.147 ( 10.502 -5.527 0.210) 11.870 4.420 ( -1.572 4.590 1.511) 5.082 4.794 ( 4.361 0.282 -3.525) 5.615 4.915 ( 2.164 3.050 4.318) 5.712 5.076 ( -0.668 1.649 1.533) 2.348 5.289 ( -3.318 -1.010 4.487) 5.671 5.309 ( 0.036 0.159 0.712) 0.730 5.472 ( 4.551 5.800 5.666) 9.298 5.563 ( 2.779 -2.525 5.291) 6.488 5.667 ( 1.154 -0.380 8.342) 8.430 5.694 ( 13.546 2.360 0.327) 13.754 5.858 ( 3.115 -0.132 -3.796) 4.912 5.883 ( -0.395 0.235 -3.849) 3.876 5.992 ( -2.824 -2.416 3.029) 4.795 6.252 ( 10.765 0.374 -8.577) 13.769 6.393 ( 4.235 0.654 -8.010) 9.084 6.476 ( -10.106 -6.298 2.128) 12.097 6.742 ( 2.638 4.031 9.660) 10.795 6.868 ( -5.284 6.821 5.389) 10.173 7.039 ( -10.966 -9.244 4.890) 15.154 7.524 ( -1.915 -3.330 -5.324) 6.565 7.570 ( 9.074 2.350 1.641) 9.516 7.845 ( -5.918 1.485 -3.492) 7.030 8.358 ( 2.504 -1.786 5.733) 6.506 8.469 ( 0.101 0.976 -0.185) 0.998 9.035 ( -0.285 -0.547 -12.819) 12.834 9.144 ( 0.450 -0.175 -9.412) 9.424 9.711 ( -8.941 -2.945 -1.174) 9.487 10.227 ( 18.307 0.373 1.179) 18.349 10.423 ( -0.596 0.383 6.313) 6.353 10.523 ( 4.431 11.665 6.204) 13.935 10.962 ( -0.461 1.800 -4.325) 4.708 11.083 ( -0.186 -11.235 -0.777) 11.264 11.358 ( -5.370 1.625 11.497) 12.793 11.472 ( 9.166 0.306 0.566) 9.188 11.728 ( -1.370 -0.491 -6.035) 6.208 11.835 ( -0.455 0.929 -7.143) 7.217 12.052 ( 1.573 1.610 2.025) 3.027 12.501 ( -6.362 0.405 19.424) 20.443 13.954 ( -2.431 -2.367 -14.502) 14.894 14.180 ( -13.321 0.350 -1.061) 13.368 14.377 ( 1.994 0.788 -8.861) 9.117 15.207 ( 4.875 -5.936 13.082) 15.171 15.341 ( 0.025 8.910 -6.840) 11.232 15.448 ( 5.164 3.512 -1.342) 6.388 15.982 ( -12.910 -5.381 0.541) 13.997 16.656 ( -1.148 5.825 12.854) 14.159 17.329 ( -13.142 -10.399 -20.518) 26.492 18.966 ( 11.312 2.069 9.218) 14.738 20.659 ( -1.359 -0.281 -1.248) 1.866 20.771 ( -1.872 -0.126 0.574) 1.962 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -29.172 0.000 0.000) 29.172 0.903 ( -29.791 0.000 0.000) 29.791 1.607 ( -52.654 0.000 0.000) 52.654 2.838 ( 0.086 -0.000 -0.000) 0.086 2.930 ( -2.941 0.000 0.000) 2.941 3.061 ( -12.873 0.000 0.000) 12.873 3.234 ( 7.174 -0.000 -0.000) 7.174 3.322 ( 13.788 -0.000 -0.000) 13.788 3.388 ( 4.319 -0.000 -0.000) 4.319 3.527 ( -1.290 0.000 0.000) 1.290 3.662 ( -5.156 0.000 0.000) 5.156 3.765 ( -7.227 0.000 0.000) 7.227 3.768 ( -1.967 0.000 0.000) 1.967 4.033 ( 3.728 -0.000 -0.000) 3.728 4.206 ( 0.170 -0.000 -0.000) 0.170 4.332 ( 13.982 -0.000 -0.000) 13.982 4.440 ( 2.992 -0.000 -0.000) 2.992 4.829 ( 3.101 -0.000 -0.000) 3.101 4.970 ( -0.237 0.000 0.000) 0.237 5.112 ( 2.064 -0.000 -0.000) 2.064 5.232 ( -3.466 0.000 0.000) 3.466 5.250 ( -5.821 0.000 0.000) 5.821 5.627 ( 7.482 -0.000 -0.000) 7.482 5.646 ( 1.314 -0.000 -0.000) 1.314 5.787 ( 5.556 -0.000 -0.000) 5.556 5.815 ( -5.056 0.000 0.000) 5.056 5.872 ( 1.092 -0.000 -0.000) 1.092 5.949 ( -1.116 0.000 0.000) 1.116 5.971 ( 18.632 -0.000 -0.000) 18.632 6.252 ( -11.517 0.000 0.000) 11.517 6.358 ( 7.349 -0.000 -0.000) 7.349 6.417 ( 4.407 -0.000 -0.000) 4.407 6.821 ( -2.499 0.000 0.000) 2.499 6.849 ( -6.786 0.000 0.000) 6.786 6.997 ( 0.280 -0.000 -0.000) 0.280 7.452 ( -1.407 0.000 0.000) 1.407 7.691 ( 2.786 -0.000 -0.000) 2.786 7.739 ( -4.037 0.000 0.000) 4.037 8.428 ( 2.077 -0.000 -0.000) 2.077 8.472 ( 0.916 -0.000 -0.000) 0.916 8.910 ( -1.821 0.000 0.000) 1.821 9.087 ( 0.292 -0.000 -0.000) 0.292 9.581 ( -5.965 0.000 0.000) 5.965 10.405 ( 1.570 -0.000 -0.000) 1.570 10.573 ( 16.796 -0.000 -0.000) 16.796 10.627 ( -0.559 0.000 0.000) 0.559 10.990 ( 0.247 -0.000 -0.000) 0.247 11.024 ( 4.231 -0.000 -0.000) 4.231 11.380 ( -6.616 0.000 0.000) 6.616 11.590 ( 6.108 -0.000 -0.000) 6.108 11.651 ( 0.049 -0.000 -0.000) 0.049 11.769 ( -2.572 0.000 0.000) 2.572 12.117 ( 4.266 -0.000 -0.000) 4.266 12.598 ( -5.228 0.000 0.000) 5.228 13.756 ( -4.077 0.000 0.000) 4.077 13.963 ( -13.316 0.000 0.000) 13.316 14.317 ( -0.180 0.000 0.000) 0.180 15.302 ( 3.586 -0.000 -0.000) 3.586 15.427 ( 6.670 -0.000 -0.000) 6.670 15.531 ( 4.003 -0.000 -0.000) 4.003 15.779 ( -11.376 0.000 0.000) 11.376 16.776 ( -3.478 0.000 0.000) 3.478 16.898 ( -11.899 0.000 0.000) 11.899 19.192 ( 9.370 -0.000 -0.000) 9.370 20.631 ( -1.177 0.000 0.000) 1.177 20.739 ( -2.402 0.000 0.000) 2.402 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -0.000 10.865 22.040) 24.573 1.765 ( -0.000 9.085 20.260) 22.204 2.753 ( 0.000 -0.668 -0.078) 0.673 2.765 ( -0.000 2.967 -3.314) 4.448 2.953 ( -0.000 8.613 0.048) 8.613 3.008 ( 0.000 5.360 -14.788) 15.729 3.276 ( -0.000 4.385 1.151) 4.534 3.315 ( 0.000 -2.051 -3.075) 3.696 3.383 ( 0.000 -1.651 -0.457) 1.713 3.592 ( -0.000 23.917 26.859) 35.964 3.644 ( -0.000 1.457 1.764) 2.288 3.659 ( 0.000 0.305 -4.508) 4.518 3.871 ( 0.000 -7.823 -5.450) 9.534 3.970 ( 0.000 -11.170 1.621) 11.287 4.072 ( -0.000 2.304 0.908) 2.476 4.378 ( 0.000 -6.442 0.961) 6.514 4.389 ( -0.000 -1.642 5.934) 6.157 4.684 ( 0.000 7.007 -12.014) 13.908 4.996 ( 0.000 -2.077 -7.698) 7.974 5.052 ( 0.000 -0.815 -0.831) 1.164 5.211 ( 0.000 -4.277 -4.891) 6.497 5.292 ( -0.000 2.632 0.997) 2.814 5.350 ( -0.000 0.073 10.796) 10.797 5.386 ( 0.000 2.768 -5.234) 5.921 5.477 ( -0.000 4.423 -0.582) 4.461 5.506 ( 0.000 1.553 -2.629) 3.053 5.730 ( 0.000 -1.737 -4.397) 4.727 5.786 ( -0.000 0.876 0.008) 0.876 6.013 ( -0.000 -0.749 2.004) 2.139 6.118 ( 0.000 -1.253 -3.971) 4.164 6.427 ( 0.000 4.073 -12.733) 13.369 6.446 ( 0.000 1.980 -11.534) 11.703 6.708 ( 0.000 -6.005 7.554) 9.650 6.833 ( -0.000 0.558 5.731) 5.758 6.872 ( -0.000 0.679 12.626) 12.644 7.815 ( -0.000 4.103 3.313) 5.274 7.891 ( 0.000 -12.816 5.902) 14.110 7.970 ( -0.000 10.156 3.138) 10.630 8.086 ( 0.000 -10.578 -3.440) 11.124 8.429 ( 0.000 -1.656 1.042) 1.957 9.385 ( 0.000 -0.560 -8.062) 8.081 9.434 ( 0.000 -2.620 -3.526) 4.393 9.533 ( -0.000 2.041 -0.879) 2.222 9.913 ( -0.000 10.730 -6.741) 12.672 10.483 ( 0.000 -1.502 -0.800) 1.702 10.504 ( 0.000 -3.213 1.333) 3.479 10.741 ( 0.000 -3.775 -1.412) 4.030 11.048 ( 0.000 -6.343 3.830) 7.410 11.418 ( -0.000 2.665 -1.398) 3.009 11.463 ( 0.000 -3.117 0.967) 3.263 11.702 ( -0.000 5.156 -3.702) 6.347 11.906 ( -0.000 6.578 4.277) 7.846 11.993 ( 0.000 -0.710 -8.068) 8.099 12.244 ( -0.000 3.085 10.053) 10.516 14.027 ( -0.000 7.132 -3.095) 7.774 14.116 ( -0.000 8.455 3.631) 9.202 14.761 ( 0.000 -10.730 -2.134) 10.940 15.055 ( 0.000 -5.596 4.296) 7.055 15.325 ( -0.000 9.617 -12.221) 15.551 15.703 ( -0.000 2.504 -1.741) 3.049 16.039 ( -0.000 6.114 15.392) 16.562 16.798 ( 0.000 -12.557 5.200) 13.592 17.754 ( -0.000 5.187 20.995) 21.626 18.492 ( 0.000 -5.869 -16.035) 17.075 20.736 ( -0.000 0.896 2.892) 3.028 20.737 ( -0.000 0.655 -0.747) 0.994 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 9.100 7.885 12.918) 17.660 2.134 ( 5.558 7.907 17.255) 19.777 2.524 ( -16.831 0.190 -2.990) 17.096 2.653 ( -18.653 0.300 -9.560) 20.962 2.864 ( 4.079 5.196 -6.011) 8.931 3.152 ( 9.168 7.786 -0.362) 12.034 3.231 ( -3.022 1.294 1.078) 3.460 3.324 ( 2.442 2.306 -1.016) 3.509 3.430 ( 8.562 -1.526 -2.898) 9.167 3.575 ( -2.735 -6.627 -4.053) 8.235 3.656 ( 2.750 -4.039 -7.775) 9.184 3.724 ( 3.891 -4.040 -2.427) 6.111 3.931 ( 0.907 -4.244 2.688) 5.105 3.982 ( 4.970 0.775 0.714) 5.081 4.233 ( -12.260 -3.858 3.516) 13.325 4.362 ( 5.704 21.491 22.458) 31.604 4.433 ( -4.003 -2.672 0.731) 4.868 4.651 ( 1.851 6.029 -5.819) 8.581 4.872 ( -5.103 -4.345 -5.513) 8.679 4.994 ( -7.879 1.874 1.542) 8.245 5.135 ( -2.836 -0.976 -1.492) 3.350 5.227 ( -1.389 0.742 0.231) 1.591 5.287 ( -1.329 0.592 -0.963) 1.744 5.481 ( -0.807 2.845 1.791) 3.457 5.520 ( 2.457 2.877 5.481) 6.660 5.618 ( 2.406 0.483 2.491) 3.497 5.737 ( 4.605 0.112 -0.283) 4.616 5.887 ( 9.977 1.732 0.148) 10.127 5.987 ( -3.346 -2.777 -1.960) 4.769 6.110 ( 4.343 -1.149 1.512) 4.740 6.245 ( 0.266 -2.072 -12.125) 12.304 6.368 ( 4.988 2.105 -12.409) 13.539 6.729 ( -2.274 -4.480 5.734) 7.624 6.869 ( -2.113 1.695 5.685) 6.297 7.102 ( 6.878 0.716 10.599) 12.655 7.716 ( -5.340 -10.980 -4.763) 13.106 7.782 ( -5.846 -6.786 -2.207) 9.225 7.989 ( -3.581 2.308 0.046) 4.261 8.135 ( 6.366 0.379 3.402) 7.228 8.454 ( -1.067 -0.632 5.588) 5.724 9.241 ( -0.661 0.381 -12.955) 12.978 9.292 ( -0.569 -1.324 -12.620) 12.702 9.589 ( 6.830 1.393 -1.531) 7.136 10.056 ( 3.015 15.610 6.234) 17.077 10.319 ( -15.229 -3.008 -0.433) 15.529 10.501 ( -2.973 -1.338 6.339) 7.128 10.869 ( 16.065 -2.652 0.423) 16.288 11.010 ( 2.349 -8.469 -2.868) 9.245 11.353 ( -6.625 -0.398 -1.240) 6.752 11.457 ( -3.148 -3.313 7.088) 8.433 11.738 ( 4.096 2.716 -2.954) 5.734 11.887 ( 0.388 1.566 -9.743) 9.876 11.996 ( -0.092 4.491 2.467) 5.125 12.403 ( -0.141 4.716 10.490) 11.502 14.037 ( 1.597 4.947 -5.720) 7.729 14.244 ( 2.557 7.649 1.550) 8.212 14.637 ( -2.299 -8.083 -2.725) 8.834 15.092 ( -0.129 -4.900 8.565) 9.868 15.256 ( 0.434 8.088 -9.270) 12.310 15.643 ( -7.883 3.375 -2.409) 8.907 16.333 ( 3.344 7.823 16.872) 18.896 16.640 ( -11.759 -11.493 3.383) 16.787 17.974 ( 5.119 -7.744 -7.682) 12.049 18.340 ( 1.600 3.668 5.126) 6.503 20.723 ( -0.423 -0.032 -1.392) 1.455 20.777 ( 0.194 0.724 2.225) 2.348 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -20.889 -1.606 -4.465) 21.421 2.195 ( -24.286 -0.917 -7.680) 25.488 2.498 ( 12.583 10.843 6.529) 17.848 2.585 ( 7.562 3.265 14.958) 17.076 2.896 ( 1.767 4.144 -3.890) 5.952 3.166 ( -1.763 -3.228 -1.952) 4.163 3.239 ( -6.969 -1.377 -1.114) 7.191 3.372 ( -0.477 -5.498 -4.668) 7.228 3.461 ( 8.549 2.944 -1.896) 9.238 3.551 ( 8.748 3.064 -2.668) 9.646 3.603 ( 9.070 -5.061 0.616) 10.405 3.773 ( -1.468 -0.712 0.149) 1.638 3.939 ( 2.125 -4.036 1.252) 4.730 3.948 ( -6.559 0.345 -2.833) 7.153 4.096 ( -8.261 -0.112 0.579) 8.282 4.250 ( -11.700 -2.896 -2.534) 12.317 4.577 ( -13.198 4.723 -0.429) 14.024 4.685 ( 1.166 -2.121 -0.737) 2.531 4.810 ( 3.647 7.780 6.826) 10.974 5.018 ( 7.291 1.695 -0.045) 7.485 5.137 ( -1.938 4.564 4.056) 6.406 5.331 ( 3.064 3.649 6.616) 8.153 5.351 ( 8.786 1.091 2.290) 9.145 5.492 ( -1.897 2.465 0.034) 3.110 5.582 ( -2.030 -0.298 2.437) 3.185 5.653 ( 2.831 -5.385 0.202) 6.087 5.810 ( 0.294 -0.292 3.670) 3.693 5.878 ( -1.574 -0.257 -3.718) 4.045 6.003 ( 3.449 -0.287 -6.614) 7.465 6.039 ( 1.538 -0.445 -0.902) 1.838 6.239 ( 6.463 -1.458 -9.497) 11.580 6.453 ( 14.357 2.269 4.394) 15.184 6.701 ( -4.481 -2.970 2.557) 5.953 6.942 ( -0.093 3.619 4.208) 5.550 7.320 ( 6.750 0.640 6.993) 9.740 7.462 ( -11.644 -8.930 -1.147) 14.719 7.580 ( -4.415 -5.931 -6.726) 9.995 7.961 ( -2.671 3.629 -2.159) 4.997 8.247 ( 5.113 -2.201 3.039) 6.342 8.501 ( -1.900 0.838 3.992) 4.500 9.079 ( -2.036 0.164 -9.443) 9.661 9.134 ( 0.224 -0.615 -9.790) 9.812 9.727 ( 12.781 0.918 -0.798) 12.839 10.063 ( -14.886 -2.065 -0.573) 15.040 10.354 ( 3.976 16.512 8.355) 18.928 10.526 ( -2.667 -0.809 6.373) 6.956 10.903 ( 4.006 -11.690 -7.088) 14.246 11.101 ( 15.652 -0.813 0.436) 15.679 11.219 ( -8.093 -1.725 -0.591) 8.296 11.496 ( -3.784 -1.243 10.361) 11.100 11.747 ( 0.558 0.013 -6.010) 6.036 11.806 ( 1.987 2.483 -6.570) 7.299 12.041 ( -0.241 1.993 0.949) 2.220 12.568 ( 0.407 3.392 9.484) 10.080 13.999 ( -0.752 2.138 -6.971) 7.330 14.330 ( 0.298 4.304 0.038) 4.315 14.497 ( -4.525 -3.884 -3.007) 6.678 15.165 ( -0.301 -6.134 10.956) 12.560 15.270 ( 5.551 5.143 -5.198) 9.181 15.488 ( -10.613 4.861 -4.849) 12.640 16.398 ( -14.222 -6.995 2.018) 15.977 16.648 ( 2.311 7.393 15.552) 17.374 17.657 ( -7.404 -9.531 -18.010) 21.679 18.611 ( 10.752 3.224 8.673) 14.185 20.695 ( -0.924 -0.255 -1.151) 1.498 20.803 ( -0.291 0.351 1.108) 1.198 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -25.748 0.000 0.000) 25.748 1.750 ( -27.855 0.000 0.000) 27.855 2.799 ( 9.101 -0.000 -0.000) 9.101 2.810 ( -6.666 0.000 0.000) 6.666 2.896 ( 7.760 -0.000 -0.000) 7.760 3.017 ( -12.396 0.000 0.000) 12.396 3.058 ( -3.944 0.000 0.000) 3.944 3.314 ( -0.437 0.000 0.000) 0.437 3.539 ( -16.198 0.000 0.000) 16.198 3.551 ( 2.807 -0.000 -0.000) 2.807 3.683 ( 5.930 -0.000 -0.000) 5.930 3.784 ( 10.704 -0.000 -0.000) 10.704 3.920 ( -6.594 0.000 0.000) 6.594 3.978 ( 7.274 -0.000 -0.000) 7.274 3.990 ( 3.761 -0.000 -0.000) 3.761 4.060 ( -11.338 0.000 0.000) 11.338 4.490 ( -3.340 0.000 0.000) 3.340 4.713 ( 3.884 -0.000 -0.000) 3.884 4.902 ( 3.064 -0.000 -0.000) 3.064 5.145 ( -3.713 0.000 0.000) 3.713 5.181 ( 11.949 -0.000 -0.000) 11.949 5.421 ( -5.672 0.000 0.000) 5.672 5.508 ( 9.819 -0.000 -0.000) 9.819 5.555 ( -2.867 0.000 0.000) 2.867 5.557 ( 4.643 -0.000 -0.000) 4.643 5.616 ( 4.324 -0.000 -0.000) 4.324 5.810 ( 0.997 -0.000 -0.000) 0.997 5.864 ( -0.872 0.000 0.000) 0.872 6.028 ( 8.709 -0.000 -0.000) 8.709 6.073 ( -1.151 0.000 0.000) 1.151 6.248 ( 6.723 -0.000 -0.000) 6.723 6.606 ( -8.269 0.000 0.000) 8.269 6.722 ( 11.996 -0.000 -0.000) 11.996 6.988 ( -0.914 0.000 0.000) 0.914 7.204 ( -16.060 0.000 0.000) 16.060 7.467 ( 0.429 -0.000 -0.000) 0.429 7.476 ( 7.210 -0.000 -0.000) 7.210 7.911 ( -4.361 0.000 0.000) 4.361 8.330 ( 4.554 -0.000 -0.000) 4.554 8.495 ( -2.268 0.000 0.000) 2.268 8.979 ( -2.723 0.000 0.000) 2.723 9.074 ( 0.540 -0.000 -0.000) 0.540 9.849 ( -12.239 0.000 0.000) 12.239 9.955 ( 17.953 -0.000 -0.000) 17.953 10.480 ( -1.388 0.000 0.000) 1.388 10.619 ( 0.684 -0.000 -0.000) 0.684 10.844 ( 7.422 -0.000 -0.000) 7.422 11.091 ( -7.091 0.000 0.000) 7.091 11.312 ( 12.862 -0.000 -0.000) 12.862 11.537 ( -4.163 0.000 0.000) 4.163 11.662 ( -0.532 0.000 0.000) 0.532 11.805 ( 0.592 -0.000 -0.000) 0.592 12.054 ( 0.356 -0.000 -0.000) 0.356 12.666 ( 0.460 -0.000 -0.000) 0.460 13.902 ( -4.924 0.000 0.000) 4.924 14.338 ( -1.046 0.000 0.000) 1.046 14.361 ( -9.790 0.000 0.000) 9.790 15.229 ( 1.458 -0.000 -0.000) 1.458 15.324 ( 0.010 -0.000 -0.000) 0.010 15.381 ( 2.437 -0.000 -0.000) 2.437 16.168 ( -14.553 0.000 0.000) 14.553 16.835 ( 0.387 -0.000 -0.000) 0.387 17.302 ( -13.481 0.000 0.000) 13.481 18.852 ( 12.511 -0.000 -0.000) 12.511 20.670 ( -1.277 0.000 0.000) 1.277 20.799 ( -1.280 0.000 0.000) 1.280 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -0.000 2.021 6.575) 6.879 2.362 ( -0.000 9.247 12.054) 15.192 2.623 ( 0.000 -4.487 -2.467) 5.120 2.722 ( 0.000 1.583 -9.073) 9.210 2.890 ( -0.000 10.805 3.958) 11.507 3.073 ( -0.000 4.342 -1.180) 4.499 3.234 ( 0.000 -2.687 -3.357) 4.300 3.304 ( -0.000 4.480 -1.250) 4.651 3.342 ( -0.000 0.819 0.224) 0.849 3.407 ( 0.000 -16.297 -8.350) 18.312 3.543 ( 0.000 -1.415 -2.630) 2.987 3.673 ( -0.000 0.491 -0.542) 0.732 3.904 ( 0.000 -3.664 0.826) 3.756 3.938 ( -0.000 0.707 -0.987) 1.214 4.327 ( 0.000 -2.226 0.974) 2.430 4.442 ( 0.000 -2.823 0.194) 2.830 4.633 ( -0.000 5.860 -3.187) 6.670 4.736 ( -0.000 11.629 10.987) 15.998 4.830 ( 0.000 -2.530 -0.520) 2.582 5.097 ( -0.000 0.657 3.129) 3.197 5.153 ( -0.000 7.756 7.140) 10.542 5.267 ( -0.000 2.071 -2.076) 2.932 5.459 ( -0.000 1.714 0.800) 1.892 5.516 ( -0.000 5.459 3.761) 6.629 5.546 ( 0.000 -2.149 1.536) 2.642 5.588 ( -0.000 1.851 1.682) 2.501 5.749 ( 0.000 -3.802 5.696) 6.848 5.766 ( 0.000 0.055 -0.876) 0.878 5.993 ( 0.000 -3.611 -2.275) 4.268 6.044 ( 0.000 -3.968 2.296) 4.584 6.055 ( 0.000 -4.667 -14.475) 15.208 6.212 ( 0.000 5.114 -8.636) 10.037 6.771 ( 0.000 -3.017 3.483) 4.608 6.929 ( -0.000 0.047 1.837) 1.837 7.210 ( -0.000 2.489 11.922) 12.179 7.552 ( 0.000 -6.037 -11.141) 12.671 7.755 ( 0.000 -9.234 -0.063) 9.234 8.011 ( 0.000 2.186 -4.105) 4.651 8.144 ( -0.000 -0.068 5.009) 5.009 8.534 ( -0.000 0.219 5.032) 5.037 9.118 ( 0.000 0.802 -8.190) 8.229 9.131 ( 0.000 -0.837 -10.367) 10.401 9.541 ( -0.000 0.837 -0.405) 0.929 10.284 ( -0.000 18.005 10.117) 20.652 10.489 ( -0.000 -0.453 0.817) 0.934 10.590 ( -0.000 -0.498 4.269) 4.298 10.652 ( 0.000 -2.680 -0.507) 2.728 10.823 ( 0.000 -14.700 -7.200) 16.369 11.398 ( 0.000 0.324 -1.347) 1.385 11.552 ( -0.000 -2.189 8.631) 8.904 11.694 ( 0.000 0.074 -1.246) 1.249 11.782 ( 0.000 2.958 -9.431) 9.884 12.044 ( -0.000 2.057 0.878) 2.236 12.551 ( -0.000 3.963 6.750) 7.827 14.001 ( -0.000 2.352 -3.538) 4.249 14.315 ( -0.000 7.396 1.286) 7.507 14.568 ( 0.000 -7.364 -1.056) 7.439 15.124 ( -0.000 -0.448 1.758) 1.814 15.213 ( -0.000 3.229 -3.915) 5.075 15.726 ( -0.000 2.369 -0.002) 2.369 16.579 ( -0.000 7.754 14.744) 16.659 16.660 ( 0.000 -8.347 0.447) 8.359 17.730 ( 0.000 -8.984 -12.690) 15.548 18.450 ( -0.000 4.311 7.444) 8.602 20.709 ( 0.000 -0.284 -1.129) 1.164 20.803 ( -0.000 0.427 1.258) 1.329 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -3.314 0.000 0.000) 3.314 2.427 ( -7.960 0.000 0.000) 7.960 2.521 ( -14.655 0.000 0.000) 14.655 2.605 ( 6.174 -0.000 -0.000) 6.174 2.904 ( -3.927 0.000 0.000) 3.927 3.200 ( -4.568 0.000 0.000) 4.568 3.214 ( 5.866 -0.000 -0.000) 5.866 3.316 ( 13.768 -0.000 -0.000) 13.768 3.356 ( -2.498 0.000 0.000) 2.498 3.385 ( 9.208 -0.000 -0.000) 9.208 3.478 ( -0.022 0.000 0.000) 0.022 3.734 ( 5.894 -0.000 -0.000) 5.894 3.899 ( 0.888 -0.000 -0.000) 0.888 3.955 ( 1.500 -0.000 -0.000) 1.500 4.265 ( -7.903 0.000 0.000) 7.903 4.367 ( -8.206 0.000 0.000) 8.206 4.641 ( 0.572 -0.000 -0.000) 0.572 4.781 ( -5.900 0.000 0.000) 5.900 4.838 ( 1.616 -0.000 -0.000) 1.616 5.071 ( -11.939 0.000 0.000) 11.939 5.243 ( -2.281 0.000 0.000) 2.281 5.269 ( -0.218 0.000 0.000) 0.218 5.369 ( 5.593 -0.000 -0.000) 5.593 5.545 ( -4.148 0.000 0.000) 4.148 5.582 ( -0.526 0.000 0.000) 0.526 5.633 ( -0.701 0.000 0.000) 0.701 5.763 ( 6.883 -0.000 -0.000) 6.883 5.901 ( 2.108 -0.000 -0.000) 2.108 5.912 ( -4.652 0.000 0.000) 4.652 5.991 ( 12.270 -0.000 -0.000) 12.270 6.064 ( 2.402 -0.000 -0.000) 2.402 6.264 ( 11.797 -0.000 -0.000) 11.797 6.760 ( -2.650 0.000 0.000) 2.650 6.958 ( 2.111 -0.000 -0.000) 2.111 7.382 ( 1.816 -0.000 -0.000) 1.816 7.384 ( -0.080 0.000 0.000) 0.080 7.648 ( -8.315 0.000 0.000) 8.315 7.985 ( -1.023 0.000 0.000) 1.023 8.199 ( 3.079 -0.000 -0.000) 3.079 8.559 ( -1.375 0.000 0.000) 1.375 9.054 ( -1.765 0.000 0.000) 1.765 9.061 ( 0.118 -0.000 -0.000) 0.118 9.587 ( 6.227 -0.000 -0.000) 6.227 10.289 ( -16.987 0.000 0.000) 16.987 10.520 ( -1.197 0.000 0.000) 1.197 10.611 ( -0.043 0.000 0.000) 0.043 10.644 ( 4.872 -0.000 -0.000) 4.872 10.853 ( 17.500 -0.000 -0.000) 17.500 11.330 ( -7.141 0.000 0.000) 7.141 11.624 ( -1.629 0.000 0.000) 1.629 11.665 ( 0.964 -0.000 -0.000) 0.964 11.747 ( 2.032 -0.000 -0.000) 2.032 12.057 ( -0.099 0.000 0.000) 0.099 12.624 ( 1.339 -0.000 -0.000) 1.339 13.985 ( -0.611 0.000 0.000) 0.611 14.360 ( -0.362 0.000 0.000) 0.362 14.503 ( -2.307 0.000 0.000) 2.307 15.165 ( 4.708 -0.000 -0.000) 4.708 15.208 ( 0.204 -0.000 -0.000) 0.204 15.655 ( -10.343 0.000 0.000) 10.343 16.552 ( -9.191 0.000 0.000) 9.191 16.756 ( 3.593 -0.000 -0.000) 3.593 17.566 ( -3.558 0.000 0.000) 3.558 18.561 ( 5.600 -0.000 -0.000) 5.600 20.696 ( -0.463 0.000 0.000) 0.463 20.813 ( 0.046 -0.000 -0.000) 0.046 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.000 -0.000 32.512) 32.512 1.238 ( -0.000 -0.000 32.512) 32.512 2.182 ( -0.000 -0.000 48.232) 48.232 2.832 ( 0.000 0.000 -0.387) 0.387 2.832 ( -0.000 -0.000 -0.387) 0.387 2.876 ( -0.000 -0.000 3.951) 3.951 3.143 ( 0.000 0.000 -17.327) 17.327 3.356 ( -0.000 -0.000 3.238) 3.238 3.369 ( 0.000 0.000 -5.640) 5.640 3.369 ( 0.000 0.000 -5.640) 5.640 3.647 ( 0.000 -0.000 -1.303) 1.303 3.647 ( 0.000 0.000 -1.303) 1.303 4.023 ( 0.000 0.000 -0.429) 0.429 4.023 ( 0.000 -0.000 -0.429) 0.429 4.086 ( -0.000 -0.000 11.372) 11.372 4.485 ( 0.000 0.000 -3.017) 3.017 4.485 ( 0.000 0.000 -3.017) 3.017 4.726 ( 0.000 0.000 -19.179) 19.179 5.071 ( -0.000 0.000 3.911) 3.911 5.071 ( -0.000 -0.000 3.911) 3.911 5.200 ( 0.000 0.000 -13.101) 13.101 5.290 ( -0.000 -0.000 9.231) 9.231 5.325 ( 0.000 0.000 -3.299) 3.299 5.325 ( 0.000 -0.000 -3.299) 3.299 5.576 ( 0.000 0.000 -4.171) 4.171 5.576 ( 0.000 0.000 -4.171) 4.171 5.699 ( 0.000 0.000 -1.582) 1.582 5.821 ( 0.000 0.000 -3.819) 3.819 5.963 ( 0.000 0.000 -3.296) 3.296 5.963 ( 0.000 0.000 -3.296) 3.296 6.497 ( 0.000 0.000 -8.987) 8.987 6.497 ( 0.000 0.000 -8.987) 8.987 6.733 ( -0.000 -0.000 7.574) 7.574 6.733 ( -0.000 -0.000 7.574) 7.574 6.825 ( -0.000 -0.000 17.532) 17.532 7.616 ( -0.000 -0.000 7.371) 7.371 7.616 ( -0.000 -0.000 7.371) 7.371 8.030 ( -0.000 -0.000 11.784) 11.784 8.405 ( 0.000 -0.000 -2.556) 2.556 8.405 ( 0.000 0.000 -2.556) 2.556 9.436 ( -0.000 -0.000 4.957) 4.957 9.518 ( -0.000 0.000 1.278) 1.278 9.518 ( -0.000 -0.000 1.278) 1.278 9.892 ( 0.000 0.000 -19.119) 19.119 10.596 ( 0.000 0.000 -13.575) 13.575 10.743 ( 0.000 0.000 -4.941) 4.941 10.743 ( 0.000 0.000 -4.941) 4.941 11.251 ( 0.000 0.000 3.406) 3.406 11.251 ( -0.000 -0.000 3.406) 3.406 11.272 ( -0.000 -0.000 4.133) 4.133 11.693 ( -0.000 -0.000 1.256) 1.256 11.693 ( -0.000 -0.000 1.256) 1.256 12.087 ( -0.000 -0.000 10.061) 10.061 12.145 ( 0.000 0.000 -6.238) 6.238 13.870 ( -0.000 -0.000 4.363) 4.363 13.870 ( -0.000 -0.000 4.363) 4.363 15.192 ( 0.000 0.000 -9.355) 9.355 15.196 ( 0.000 0.000 -9.451) 9.451 15.196 ( 0.000 0.000 -9.451) 9.451 15.729 ( -0.000 -0.000 5.690) 5.690 15.729 ( -0.000 -0.000 5.690) 5.690 17.162 ( 0.000 -0.000 17.212) 17.212 17.162 ( -0.000 -0.000 17.212) 17.212 18.770 ( 0.000 0.000 -12.515) 12.515 20.680 ( -0.000 -0.000 3.069) 3.069 20.717 ( -0.000 -0.000 0.890) 0.890 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 3.739 2.159 26.930) 27.274 1.709 ( 6.426 3.710 30.358) 31.252 2.631 ( -3.758 -2.170 -0.410) 4.359 2.734 ( 1.937 1.119 11.602) 11.816 2.839 ( -4.818 -2.781 -9.276) 10.817 2.960 ( 2.435 1.406 -7.756) 8.250 3.207 ( 11.112 6.415 21.398) 24.950 3.224 ( -0.395 -0.228 -6.668) 6.684 3.289 ( 0.351 0.202 3.261) 3.287 3.493 ( 5.859 3.383 3.758) 7.739 3.627 ( 1.842 1.064 -1.877) 2.837 3.673 ( 4.905 2.832 -5.212) 7.697 4.009 ( -0.294 -0.170 3.336) 3.354 4.010 ( -2.588 -1.494 -2.940) 4.193 4.155 ( -5.842 -3.373 5.526) 8.720 4.373 ( -5.197 -3.000 -2.044) 6.339 4.485 ( 1.489 0.859 -7.624) 7.816 4.567 ( 7.230 4.174 -10.313) 13.269 4.961 ( -7.274 -4.200 1.361) 8.509 5.094 ( -3.297 -1.903 -9.302) 10.051 5.185 ( -1.341 -0.774 -3.001) 3.377 5.208 ( 2.655 1.533 3.588) 4.719 5.360 ( -0.756 -0.437 4.372) 4.458 5.414 ( -8.273 -4.776 -3.074) 10.035 5.420 ( 2.533 1.463 -5.986) 6.662 5.503 ( 3.631 2.097 1.472) 4.444 5.808 ( 5.089 2.938 -0.120) 5.878 5.867 ( 3.387 1.956 -0.503) 3.943 5.913 ( 4.300 2.482 -2.858) 5.729 6.002 ( 5.024 2.901 -4.200) 7.162 6.381 ( 1.571 0.907 -10.975) 11.124 6.410 ( 4.106 2.371 -11.018) 11.995 6.762 ( -7.313 -4.222 10.494) 13.470 6.827 ( -0.909 -0.525 7.417) 7.491 7.021 ( -0.387 -0.224 16.032) 16.038 7.678 ( 0.650 0.375 4.016) 4.086 7.838 ( 11.107 6.413 4.346) 13.542 8.075 ( -10.675 -6.163 11.059) 16.560 8.259 ( -7.492 -4.326 -2.462) 8.995 8.442 ( 1.773 1.023 -0.621) 2.139 9.400 ( -0.465 -0.268 -9.221) 9.236 9.449 ( -4.432 -2.559 -1.403) 5.306 9.602 ( 4.684 2.704 2.708) 6.048 9.713 ( 5.451 3.147 -17.297) 18.407 10.495 ( -1.986 -1.147 0.161) 2.299 10.498 ( -11.074 -6.393 -3.739) 13.322 10.868 ( 10.075 5.817 -2.538) 11.907 11.180 ( -5.191 -2.997 2.464) 6.481 11.287 ( -1.210 -0.698 5.645) 5.815 11.441 ( 5.988 3.457 -0.881) 6.970 11.726 ( 0.861 0.497 1.706) 1.975 11.738 ( 3.406 1.966 1.721) 4.293 12.024 ( -2.129 -1.229 -8.859) 9.194 12.203 ( 0.481 0.278 8.296) 8.314 13.941 ( 2.459 1.420 1.983) 3.463 13.987 ( 6.640 3.834 2.638) 8.108 14.977 ( -6.826 -3.941 -7.925) 11.178 15.112 ( 3.306 1.908 -7.547) 8.457 15.142 ( -1.364 -0.788 -0.880) 1.805 15.686 ( -7.022 -4.054 4.130) 9.099 15.951 ( 6.806 3.929 11.601) 14.012 16.994 ( -20.173 -11.647 12.849) 26.603 17.692 ( 16.667 9.623 17.642) 26.108 18.558 ( -3.112 -1.797 -18.213) 18.564 20.723 ( 0.468 0.270 3.040) 3.088 20.728 ( 0.071 0.041 0.387) 0.396 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 9.015 5.205 18.668) 21.374 2.188 ( 6.940 4.007 24.442) 25.723 2.351 ( -14.487 -8.364 -5.431) 17.588 2.476 ( -15.370 -8.874 -12.777) 21.869 2.907 ( 0.816 0.471 -3.823) 3.937 3.007 ( 12.433 7.178 3.688) 14.822 3.231 ( -2.818 -1.627 3.808) 5.009 3.324 ( 10.794 6.232 0.321) 12.468 3.477 ( 0.540 0.312 -1.988) 2.083 3.621 ( -0.381 -0.220 -3.794) 3.820 3.712 ( 5.960 3.441 -4.797) 8.389 3.852 ( -4.269 -2.465 -9.593) 10.786 3.964 ( 12.408 7.164 20.187) 24.754 4.044 ( -8.668 -5.004 2.830) 10.401 4.109 ( 4.274 2.468 7.961) 9.367 4.285 ( -0.451 -0.260 3.851) 3.886 4.345 ( -3.413 -1.971 -10.621) 11.328 4.609 ( -7.939 -4.583 -5.199) 10.539 4.756 ( -8.635 -4.985 1.195) 10.042 4.949 ( 2.796 1.614 -3.842) 5.019 5.161 ( -4.010 -2.315 -2.061) 5.068 5.202 ( 6.748 3.896 -0.130) 7.793 5.340 ( 0.314 0.181 0.965) 1.031 5.396 ( -1.144 -0.660 -1.809) 2.239 5.467 ( 3.426 1.978 6.689) 7.771 5.628 ( 4.351 2.512 2.691) 5.699 5.808 ( 2.312 1.335 -4.764) 5.461 5.900 ( 1.067 0.616 -1.138) 1.677 6.008 ( 0.904 0.522 -3.208) 3.374 6.040 ( 5.850 3.377 -4.550) 8.144 6.350 ( 7.224 4.171 -3.076) 8.891 6.369 ( 4.354 2.514 -10.619) 11.749 6.761 ( -5.297 -3.058 10.601) 12.239 6.853 ( -3.665 -2.116 3.224) 5.320 7.211 ( 1.762 1.018 12.650) 12.812 7.739 ( 2.731 1.576 -0.319) 3.169 7.900 ( -18.509 -10.686 8.600) 23.038 7.935 ( -1.835 -1.059 -10.897) 11.101 8.216 ( 3.239 1.870 8.877) 9.632 8.443 ( -1.785 -1.031 1.318) 2.447 9.238 ( -0.484 -0.280 -13.854) 13.865 9.305 ( -1.456 -0.841 -11.783) 11.902 9.724 ( 8.996 5.194 -3.833) 11.072 9.775 ( 8.259 4.768 4.834) 10.692 10.227 ( -11.506 -6.643 -4.101) 13.904 10.494 ( -3.048 -1.760 6.433) 7.333 11.056 ( 11.035 6.371 -2.994) 13.089 11.109 ( -4.539 -2.620 2.774) 5.929 11.324 ( -1.586 -0.915 3.679) 4.110 11.477 ( -2.827 -1.632 3.046) 4.465 11.762 ( 2.122 1.225 -0.891) 2.607 11.850 ( 4.992 2.882 1.909) 6.072 11.879 ( -0.268 -0.155 -9.766) 9.771 12.324 ( 1.635 0.944 8.456) 8.664 13.989 ( 2.388 1.379 -2.406) 3.660 14.156 ( 7.610 4.394 0.818) 8.825 14.734 ( -8.052 -4.649 -7.290) 11.815 15.147 ( -0.911 -0.526 5.266) 5.370 15.150 ( 6.242 3.604 -2.292) 7.564 15.551 ( -10.437 -6.026 1.901) 12.201 16.251 ( 6.102 3.523 15.744) 17.249 16.727 ( -19.913 -11.496 8.101) 24.378 18.200 ( -7.722 -4.458 -22.253) 23.973 18.210 ( 15.962 9.216 13.675) 22.951 20.722 ( -0.673 -0.388 -0.521) 0.935 20.767 ( 0.449 0.260 2.402) 2.457 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -19.728 -11.390 -4.003) 23.129 1.984 ( -20.856 -12.041 -7.591) 25.250 2.466 ( 13.226 7.636 11.806) 19.304 2.549 ( 5.033 2.906 14.240) 15.380 2.938 ( 1.383 0.799 1.811) 2.415 3.234 ( -4.112 -2.374 3.217) 5.735 3.253 ( 5.985 3.455 2.424) 7.323 3.354 ( -11.800 -6.813 -5.349) 14.638 3.470 ( 7.754 4.476 -1.817) 9.135 3.588 ( 0.747 0.431 -2.716) 2.850 3.711 ( 3.543 2.045 -1.232) 4.273 3.797 ( 7.773 4.488 -3.766) 9.733 3.886 ( -14.258 -8.232 -0.200) 16.465 4.037 ( -6.435 -3.715 0.291) 7.436 4.039 ( -9.971 -5.757 -10.260) 15.422 4.250 ( 3.673 2.121 4.243) 6.000 4.281 ( -6.186 -3.571 -3.278) 7.859 4.678 ( 12.911 7.454 14.588) 20.858 4.765 ( 0.236 0.136 1.101) 1.134 5.073 ( 11.357 6.557 -0.056) 13.114 5.093 ( -2.116 -1.221 1.136) 2.694 5.345 ( -1.655 -0.955 0.202) 1.921 5.347 ( 3.529 2.038 0.232) 4.082 5.426 ( 7.444 4.298 3.381) 9.236 5.577 ( 1.324 0.764 2.241) 2.713 5.721 ( -0.359 -0.207 5.931) 5.945 5.806 ( 2.196 1.268 -4.171) 4.881 5.860 ( -0.452 -0.261 -4.423) 4.453 6.028 ( 6.858 3.959 -10.927) 13.494 6.031 ( 0.927 0.535 3.839) 3.985 6.300 ( 2.867 1.655 -11.204) 11.683 6.566 ( 9.371 5.410 6.671) 12.712 6.749 ( -7.023 -4.055 -3.238) 8.732 6.818 ( -2.073 -1.197 9.388) 9.688 7.398 ( 4.220 2.437 7.894) 9.277 7.570 ( -19.680 -11.362 4.262) 23.120 7.716 ( -5.878 -3.394 -8.053) 10.532 7.804 ( 1.765 1.019 -0.560) 2.114 8.378 ( 4.108 2.372 1.741) 5.053 8.427 ( -2.562 -1.479 3.730) 4.761 9.068 ( -1.343 -0.775 -9.996) 10.116 9.144 ( -0.112 -0.065 -10.121) 10.122 9.934 ( 11.314 6.532 1.165) 13.116 9.964 ( -8.365 -4.830 -3.532) 10.285 10.036 ( 10.782 6.225 6.735) 14.155 10.517 ( -2.480 -1.432 5.717) 6.394 11.010 ( -3.885 -2.243 -2.419) 5.097 11.260 ( 9.546 5.511 -0.284) 11.026 11.273 ( -3.306 -1.909 -4.404) 5.828 11.477 ( -5.016 -2.896 11.198) 12.607 11.770 ( -0.417 -0.241 -7.400) 7.415 11.784 ( 2.164 1.249 -2.238) 3.355 11.954 ( 3.777 2.181 0.730) 4.422 12.480 ( 2.994 1.729 8.912) 9.559 13.964 ( 0.123 0.071 -6.145) 6.147 14.270 ( 1.911 1.103 1.180) 2.502 14.504 ( -7.327 -4.230 -4.243) 9.465 15.209 ( 2.824 1.630 -2.827) 4.315 15.275 ( 6.373 3.679 1.717) 7.557 15.370 ( -10.870 -6.276 8.617) 15.225 16.424 ( -18.113 -10.457 3.175) 21.155 16.554 ( 3.186 1.840 17.779) 18.156 17.726 ( -11.102 -6.410 -23.803) 27.036 18.635 ( 14.157 8.173 7.094) 17.820 20.693 ( -1.270 -0.733 -0.733) 1.640 20.793 ( -0.302 -0.174 1.364) 1.408 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -23.314 -13.460 0.629) 26.928 1.511 ( -23.612 -13.632 2.194) 27.353 2.603 ( -29.385 -16.965 -0.455) 33.934 2.786 ( -0.002 -0.001 4.651) 4.651 2.854 ( 14.541 8.395 6.193) 17.896 3.097 ( -7.519 -4.341 -2.426) 9.015 3.202 ( -2.190 -1.264 7.909) 8.303 3.390 ( 3.602 2.080 6.466) 7.688 3.426 ( -11.130 -6.426 -5.709) 14.063 3.580 ( -5.009 -2.892 -1.586) 5.997 3.661 ( 5.728 3.307 0.698) 6.651 3.751 ( -2.626 -1.516 -6.249) 6.946 3.881 ( -2.309 -1.333 -3.859) 4.690 3.946 ( 8.792 5.076 -2.260) 10.401 3.991 ( 5.775 3.334 2.620) 7.165 4.230 ( 2.367 1.366 -1.244) 3.003 4.336 ( 1.393 0.804 0.445) 1.669 4.798 ( 1.387 0.801 2.760) 3.191 4.930 ( 3.081 1.779 3.619) 5.074 5.087 ( -0.327 -0.189 1.048) 1.114 5.279 ( 4.779 2.759 -2.112) 5.909 5.350 ( -3.264 -1.884 3.352) 5.044 5.425 ( 7.348 4.242 1.363) 8.593 5.614 ( 2.759 1.593 1.578) 3.556 5.615 ( 9.943 5.741 -0.666) 11.501 5.751 ( -0.312 -0.180 0.689) 0.778 5.779 ( 2.494 1.440 -5.192) 5.937 5.831 ( 1.156 0.667 -2.081) 2.473 6.042 ( -3.990 -2.304 -0.523) 4.637 6.120 ( 10.317 5.956 -2.125) 12.101 6.285 ( 6.152 3.552 -2.337) 7.479 6.507 ( -9.587 -5.535 -8.468) 13.938 6.807 ( 5.858 3.382 5.412) 8.663 6.872 ( -2.290 -1.322 4.259) 5.013 7.254 ( -15.248 -8.803 1.099) 17.641 7.530 ( -0.568 -0.328 -1.376) 1.524 7.589 ( 2.199 1.270 3.196) 4.082 7.809 ( -1.578 -0.911 0.637) 1.931 8.407 ( 1.576 0.910 -4.901) 5.228 8.443 ( -0.347 -0.200 3.128) 3.154 8.959 ( -2.286 -1.320 -0.516) 2.689 9.078 ( 0.428 0.247 -0.587) 0.767 9.740 ( -7.887 -4.553 -2.946) 9.571 10.235 ( 14.483 8.362 1.299) 16.774 10.317 ( 8.198 4.733 4.215) 10.362 10.551 ( 1.076 0.621 5.050) 5.201 10.894 ( -3.603 -2.080 -3.910) 5.709 11.132 ( -1.880 -1.085 -9.006) 9.264 11.424 ( 8.174 4.719 -1.175) 9.511 11.524 ( -4.652 -2.686 8.178) 9.785 11.683 ( -1.405 -0.811 -1.225) 2.033 11.798 ( -0.116 -0.067 1.486) 1.492 12.022 ( 3.302 1.906 -0.552) 3.852 12.607 ( 2.141 1.236 -0.878) 2.624 13.860 ( -4.278 -2.470 -0.730) 4.994 14.229 ( -8.626 -4.980 2.315) 10.226 14.377 ( -3.866 -2.232 2.373) 5.056 15.126 ( 3.757 2.169 -12.041) 12.799 15.424 ( 4.599 2.655 4.497) 6.958 15.448 ( -0.803 -0.463 14.862) 14.890 16.104 ( -15.468 -8.930 -1.584) 17.931 16.794 ( -1.097 -0.633 17.280) 17.327 17.211 ( -11.904 -6.873 -21.300) 25.350 18.932 ( 12.223 7.057 -1.211) 14.166 20.661 ( -1.381 -0.797 0.032) 1.595 20.786 ( -1.475 -0.851 0.367) 1.742 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -22.881 -13.210 11.391) 28.772 1.119 ( -24.615 -14.211 10.696) 30.369 1.968 ( -38.999 -22.516 21.684) 49.980 2.880 ( 1.432 0.827 3.413) 3.792 2.928 ( -4.826 -2.786 -3.868) 6.784 3.102 ( -11.298 -6.523 -1.645) 13.150 3.162 ( 10.904 6.296 1.404) 12.669 3.287 ( -1.276 -0.737 2.069) 2.540 3.531 ( 3.929 2.268 1.325) 4.726 3.541 ( -1.548 -0.894 0.602) 1.886 3.625 ( -0.398 -0.230 -5.538) 5.557 3.658 ( -3.524 -2.035 -0.003) 4.069 3.799 ( -1.770 -1.022 1.546) 2.563 4.075 ( 0.683 0.394 0.521) 0.945 4.129 ( 7.809 4.508 -4.637) 10.139 4.340 ( 3.049 1.760 -1.915) 4.008 4.346 ( 8.300 4.792 0.700) 9.609 4.893 ( 2.009 1.160 7.074) 7.444 4.991 ( 0.642 0.371 2.209) 2.330 5.086 ( 0.095 0.055 -3.722) 3.724 5.209 ( -3.754 -2.167 -5.256) 6.813 5.286 ( -3.775 -2.179 2.795) 5.178 5.540 ( 5.910 3.412 -6.563) 9.468 5.679 ( 1.631 0.941 -0.987) 2.126 5.697 ( -0.041 -0.024 -11.306) 11.306 5.775 ( 4.479 2.586 -5.380) 7.463 5.850 ( -2.172 -1.254 0.837) 2.644 5.883 ( 12.457 7.192 -1.933) 14.513 5.935 ( 0.348 0.201 -2.428) 2.461 6.224 ( -5.891 -3.401 -4.477) 8.143 6.338 ( 8.353 4.823 5.138) 10.928 6.431 ( 4.309 2.488 6.681) 8.331 6.812 ( -3.331 -1.923 -4.267) 5.745 6.854 ( -2.777 -1.603 -3.115) 4.471 6.963 ( -11.541 -6.663 -12.649) 18.373 7.508 ( -2.185 -1.261 5.238) 5.814 7.716 ( 4.588 2.649 3.068) 6.122 7.751 ( -6.704 -3.870 2.419) 8.110 8.367 ( 2.625 1.516 -6.364) 7.049 8.470 ( 0.583 0.337 -0.114) 0.683 9.034 ( 2.165 1.250 16.250) 16.442 9.146 ( 0.610 0.352 9.335) 9.361 9.585 ( -4.929 -2.846 -1.702) 5.941 10.354 ( -0.588 -0.339 -7.264) 7.295 10.499 ( 12.180 7.032 -1.743) 14.171 10.729 ( 1.213 0.700 10.167) 10.263 10.819 ( 4.692 2.709 -3.213) 6.299 10.981 ( 1.212 0.699 -14.936) 15.001 11.444 ( -6.360 -3.672 -0.309) 7.351 11.548 ( 6.169 3.562 -1.760) 7.337 11.714 ( -1.512 -0.873 5.922) 6.174 11.836 ( -1.624 -0.938 8.895) 9.090 12.065 ( 2.874 1.659 -4.840) 5.868 12.393 ( -8.646 -4.992 -24.963) 26.885 13.868 ( -3.354 -1.937 11.031) 11.691 14.034 ( -11.956 -6.903 1.957) 13.943 14.490 ( 6.107 3.526 19.619) 20.848 15.128 ( 8.424 4.864 -8.000) 12.595 15.559 ( 1.954 1.128 7.146) 7.494 15.593 ( -0.664 -0.383 5.816) 5.866 15.802 ( -10.346 -5.973 -3.758) 12.523 16.807 ( -6.884 -3.975 -10.365) 13.063 16.936 ( -5.073 -2.929 16.592) 17.596 19.061 ( 8.070 4.659 -11.529) 14.824 20.645 ( -1.111 -0.642 1.292) 1.821 20.751 ( -2.054 -1.186 -0.013) 2.372 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -0.000 0.061 25.531) 25.531 2.010 ( -0.000 -1.034 27.782) 27.801 2.686 ( 0.000 -1.260 -9.864) 9.944 2.694 ( -0.000 5.659 -2.239) 6.086 2.795 ( 0.000 1.644 -5.687) 5.919 2.901 ( -0.000 -0.075 1.012) 1.015 3.173 ( -0.000 3.117 -3.323) 4.556 3.276 ( 0.000 0.937 -4.445) 4.542 3.433 ( -0.000 -0.508 6.433) 6.453 3.581 ( -0.000 3.512 2.672) 4.412 3.594 ( 0.000 0.949 -3.849) 3.964 3.670 ( -0.000 10.791 25.552) 27.737 3.938 ( 0.000 -7.897 -5.516) 9.633 4.035 ( -0.000 1.884 -1.201) 2.234 4.178 ( 0.000 -10.188 1.380) 10.281 4.346 ( -0.000 9.677 -10.742) 14.459 4.442 ( 0.000 -1.262 -0.777) 1.482 4.479 ( -0.000 3.454 3.121) 4.655 4.925 ( 0.000 -0.401 -7.089) 7.100 5.108 ( 0.000 -3.950 2.779) 4.829 5.177 ( 0.000 -0.803 -2.531) 2.655 5.244 ( 0.000 1.956 -7.085) 7.350 5.277 ( -0.000 3.820 4.168) 5.654 5.389 ( 0.000 0.046 -1.289) 1.290 5.484 ( 0.000 -2.305 3.445) 4.145 5.570 ( -0.000 0.703 5.071) 5.119 5.753 ( 0.000 -4.744 -2.091) 5.184 5.765 ( -0.000 1.533 -0.600) 1.646 5.955 ( -0.000 7.825 -1.262) 7.927 5.983 ( -0.000 4.566 1.220) 4.727 6.233 ( 0.000 1.176 -11.794) 11.852 6.257 ( 0.000 3.423 -11.732) 12.221 6.868 ( 0.000 -5.759 6.373) 8.589 6.976 ( -0.000 2.458 9.396) 9.713 7.138 ( 0.000 -11.937 14.463) 18.753 7.752 ( -0.000 2.655 -3.265) 4.208 7.809 ( -0.000 10.161 0.147) 10.162 8.215 ( 0.000 -11.874 9.086) 14.952 8.256 ( 0.000 -9.348 1.975) 9.555 8.446 ( -0.000 2.516 2.167) 3.320 9.243 ( 0.000 -0.151 -13.598) 13.598 9.351 ( 0.000 -2.354 -16.664) 16.829 9.533 ( -0.000 -1.099 1.913) 2.206 9.688 ( -0.000 10.493 1.966) 10.675 10.536 ( 0.000 -3.675 -2.783) 4.610 10.546 ( -0.000 -0.771 4.632) 4.696 10.735 ( 0.000 1.961 -3.633) 4.128 11.195 ( 0.000 -6.884 1.849) 7.128 11.369 ( -0.000 3.097 0.727) 3.182 11.463 ( -0.000 4.716 5.797) 7.473 11.688 ( 0.000 -2.954 0.691) 3.033 11.813 ( -0.000 7.507 1.807) 7.721 11.899 ( 0.000 -1.576 -11.416) 11.524 12.300 ( -0.000 2.048 6.719) 7.024 13.960 ( -0.000 0.695 1.776) 1.907 14.017 ( -0.000 6.414 2.707) 6.962 14.892 ( 0.000 -8.971 -3.966) 9.809 15.026 ( -0.000 3.730 -5.605) 6.732 15.135 ( -0.000 5.080 -3.324) 6.071 15.800 ( 0.000 -8.259 9.417) 12.525 16.104 ( -0.000 7.947 15.406) 17.335 17.173 ( 0.000 -20.401 8.143) 21.967 17.828 ( -0.000 13.221 13.668) 19.016 18.324 ( 0.000 -1.652 -21.019) 21.084 20.733 ( 0.000 -0.353 0.262) 0.440 20.758 ( -0.000 0.494 2.563) 2.610 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 1.430 -0.173 18.475) 18.531 2.354 ( 3.091 -4.978 16.108) 17.141 2.502 ( -10.086 1.263 1.147) 10.229 2.548 ( -15.208 0.437 -4.694) 15.922 2.819 ( 3.453 -3.206 -0.210) 4.716 2.976 ( 8.433 9.831 0.082) 12.953 3.255 ( 5.739 5.966 1.678) 8.447 3.263 ( 1.167 -0.529 0.889) 1.559 3.441 ( 2.345 -4.784 -1.092) 5.439 3.572 ( -0.573 0.273 -3.113) 3.177 3.601 ( 2.940 1.078 -3.299) 4.549 3.748 ( -1.127 -5.698 -8.550) 10.337 3.975 ( 6.363 -2.082 -0.085) 6.695 4.093 ( -1.556 -8.534 1.352) 8.780 4.284 ( -3.986 11.436 8.329) 14.699 4.326 ( 3.577 9.375 8.940) 13.440 4.346 ( -4.940 3.532 -1.129) 6.177 4.570 ( 2.740 -1.271 -2.239) 3.760 4.864 ( -0.885 -0.753 -2.716) 2.954 5.029 ( -15.882 -2.316 4.662) 16.714 5.134 ( 2.279 -0.305 -0.036) 2.299 5.203 ( -1.720 2.840 -0.227) 3.328 5.263 ( 2.440 -2.258 -1.996) 3.878 5.436 ( -3.930 3.347 2.172) 5.600 5.497 ( 3.742 4.469 2.172) 6.220 5.655 ( 3.071 0.919 0.733) 3.289 5.737 ( 1.210 3.094 -0.705) 3.396 5.857 ( 8.361 0.749 -0.965) 8.450 5.944 ( -3.448 0.449 -2.103) 4.063 6.015 ( -2.400 4.085 -6.046) 7.681 6.186 ( 9.056 0.560 -2.870) 9.516 6.209 ( 8.035 1.740 -7.613) 11.205 6.857 ( -2.033 -6.252 2.347) 6.981 7.014 ( -8.545 -0.933 9.219) 12.604 7.266 ( 5.985 -6.316 9.571) 12.935 7.683 ( 1.593 -2.033 -7.742) 8.162 7.866 ( -1.873 6.016 -3.745) 7.330 8.087 ( -10.139 -16.867 3.697) 20.024 8.249 ( 2.478 -4.513 5.219) 7.331 8.495 ( -1.142 1.964 2.777) 3.588 9.104 ( -0.963 -0.289 -7.146) 7.216 9.150 ( -0.202 -0.643 -11.829) 11.849 9.597 ( 6.406 -1.436 2.561) 7.046 9.871 ( 2.740 14.556 6.790) 16.294 10.325 ( -13.995 -1.795 -4.223) 14.728 10.581 ( -1.589 -0.738 3.413) 3.836 10.849 ( 14.328 2.298 -4.692) 15.251 11.136 ( -0.191 -8.604 0.112) 8.607 11.362 ( -3.925 -0.242 0.043) 3.933 11.580 ( -0.733 1.138 8.460) 8.567 11.691 ( 3.006 -0.523 -3.008) 4.285 11.753 ( 0.709 -0.629 -8.428) 8.481 11.898 ( 0.174 8.612 0.371) 8.621 12.410 ( 1.192 4.633 5.142) 7.023 13.983 ( -0.527 -0.519 1.920) 2.058 14.138 ( 3.791 6.637 2.592) 8.071 14.722 ( -6.316 -6.433 -4.051) 9.884 15.064 ( 6.285 3.056 -2.226) 7.335 15.155 ( 1.164 4.573 -1.464) 4.940 15.763 ( -11.402 -9.202 11.613) 18.696 16.428 ( 4.861 6.393 18.900) 20.536 16.946 ( -14.199 -18.089 3.564) 23.271 17.923 ( -0.574 -6.318 -21.408) 22.329 18.248 ( 8.300 13.864 4.895) 16.884 20.724 ( -0.627 -0.927 -0.132) 1.126 20.791 ( 0.235 0.487 1.636) 1.723 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -20.406 -6.981 1.943) 21.654 2.207 ( -22.558 -5.376 1.579) 23.244 2.499 ( 8.318 1.658 10.902) 13.813 2.689 ( 2.211 6.799 10.234) 12.484 2.912 ( 7.872 -5.472 6.294) 11.468 3.203 ( 4.436 3.025 -0.458) 5.389 3.282 ( -0.230 -4.773 2.969) 5.626 3.322 ( 6.781 2.669 -1.776) 7.500 3.414 ( -4.995 -2.717 -4.800) 7.441 3.511 ( 4.763 -1.769 -2.457) 5.643 3.653 ( 8.456 0.778 2.034) 8.732 3.716 ( 3.788 5.247 -2.261) 6.855 3.958 ( -2.277 -4.816 -5.046) 7.338 4.019 ( -5.664 -5.144 0.445) 7.664 4.123 ( -10.043 -2.974 -1.282) 10.553 4.243 ( -7.878 -0.551 -2.505) 8.285 4.442 ( -11.312 5.463 -2.664) 12.842 4.736 ( 6.378 5.518 8.175) 11.746 4.802 ( -1.748 -0.634 3.886) 4.308 4.984 ( 4.769 2.730 1.952) 5.832 5.132 ( -1.390 0.411 1.928) 2.412 5.316 ( 4.676 4.445 3.304) 7.249 5.342 ( 6.984 3.035 0.855) 7.663 5.429 ( -1.989 3.731 0.028) 4.228 5.577 ( 0.853 2.325 -0.755) 2.589 5.695 ( 3.136 -1.582 -2.523) 4.325 5.785 ( 0.969 4.588 -2.278) 5.214 5.860 ( -3.787 -0.607 -1.634) 4.169 5.868 ( 3.382 2.599 -6.213) 7.536 6.059 ( 5.442 2.787 5.459) 8.196 6.130 ( 3.034 -2.252 -9.453) 10.180 6.460 ( 15.694 3.246 1.447) 16.092 6.747 ( -4.720 -3.728 -4.755) 7.668 7.004 ( -6.567 -0.628 8.058) 10.414 7.393 ( 5.177 -1.767 2.227) 5.906 7.581 ( 2.433 -8.821 -3.901) 9.947 7.743 ( -14.630 -13.473 0.010) 19.889 7.880 ( -3.980 3.497 1.045) 5.400 8.309 ( 4.102 -2.890 -0.587) 5.052 8.505 ( -2.422 1.672 0.496) 2.984 9.035 ( -2.741 -1.203 1.695) 3.440 9.065 ( 0.391 0.111 -1.373) 1.432 9.764 ( 12.906 -2.570 4.091) 13.780 10.053 ( -13.438 -1.000 -4.160) 14.103 10.157 ( 3.786 17.401 8.076) 19.553 10.574 ( -1.495 0.019 0.018) 1.495 10.947 ( 4.128 -2.498 -7.529) 8.942 11.101 ( 9.590 -4.836 -4.050) 11.478 11.258 ( -5.855 -0.946 -1.308) 6.073 11.621 ( -1.324 -1.982 -1.364) 2.746 11.689 ( 0.285 -0.931 4.660) 4.761 11.757 ( 3.089 0.752 1.432) 3.487 11.966 ( 0.443 6.927 -0.929) 7.003 12.524 ( 2.510 6.397 -0.243) 6.876 13.982 ( -3.290 -1.475 4.179) 5.519 14.280 ( 3.445 3.707 3.611) 6.217 14.539 ( -6.441 -4.262 -1.523) 7.872 15.089 ( 1.680 3.863 -10.577) 11.385 15.259 ( 5.360 2.055 5.916) 8.243 15.648 ( -12.909 -9.407 14.311) 21.446 16.591 ( -16.003 -14.291 -0.924) 21.475 16.775 ( 3.070 2.371 18.564) 18.965 17.521 ( -7.780 -3.367 -22.453) 24.000 18.546 ( 12.383 9.446 -0.738) 15.593 20.701 ( -1.137 -1.000 0.197) 1.526 20.809 ( -0.107 0.147 0.539) 0.569 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -24.372 -6.898 5.655) 25.953 1.873 ( -25.187 -6.649 9.772) 27.823 2.758 ( 11.567 1.460 2.528) 11.929 2.826 ( 0.417 0.424 -0.603) 0.847 2.931 ( -14.079 -2.183 7.442) 16.074 3.136 ( -4.693 -8.074 1.592) 9.473 3.246 ( 6.042 -13.127 5.574) 15.489 3.325 ( -0.085 -0.316 1.845) 1.874 3.537 ( -4.264 0.046 0.198) 4.269 3.575 ( 12.134 8.183 -1.277) 14.691 3.629 ( -11.741 -5.644 -0.944) 13.061 3.744 ( 2.576 2.888 -3.811) 5.431 3.836 ( -4.247 6.301 -0.374) 7.607 3.950 ( -2.521 -1.382 -2.633) 3.898 3.994 ( 1.359 1.869 3.681) 4.346 4.119 ( -2.010 -5.099 -0.827) 5.543 4.396 ( -1.948 7.325 -2.756) 8.065 4.801 ( 2.536 -4.141 4.847) 6.861 4.902 ( 3.968 0.742 -0.319) 4.049 5.121 ( 1.319 2.000 0.992) 2.593 5.178 ( 5.830 1.197 0.203) 5.955 5.387 ( -0.546 3.802 -2.249) 4.451 5.455 ( -1.794 4.622 1.107) 5.080 5.484 ( 7.669 1.374 -1.888) 8.017 5.587 ( 2.489 -1.400 -5.814) 6.478 5.600 ( 4.306 -3.725 -6.082) 8.331 5.791 ( 0.385 2.673 -1.704) 3.193 5.808 ( -0.881 3.817 -0.964) 4.035 6.012 ( 1.820 0.513 -2.763) 3.348 6.038 ( 7.127 3.041 2.149) 8.041 6.276 ( 5.821 3.636 9.724) 11.902 6.490 ( -6.580 0.297 -10.764) 12.619 6.739 ( 9.258 2.017 -1.519) 9.596 6.956 ( -5.813 -0.253 -1.989) 6.149 7.349 ( -13.281 -13.800 -2.776) 19.353 7.484 ( 4.551 -1.263 -0.142) 4.725 7.569 ( 1.823 -6.090 5.628) 8.490 7.909 ( -3.919 3.566 5.102) 7.356 8.291 ( 2.822 -0.813 -7.454) 8.012 8.476 ( -1.306 0.849 -1.594) 2.229 9.060 ( -2.680 -1.112 10.917) 11.297 9.126 ( 0.642 0.527 8.763) 8.803 9.820 ( -11.074 0.258 -3.294) 11.556 10.017 ( 16.918 -3.715 4.300) 17.847 10.379 ( -0.209 7.907 -1.411) 8.034 10.603 ( 2.275 8.264 3.874) 9.407 10.817 ( 2.817 -7.962 -10.117) 13.179 11.048 ( -5.359 3.222 -6.983) 9.373 11.296 ( 9.639 0.957 -0.922) 9.730 11.531 ( -0.482 -6.635 -4.407) 7.980 11.756 ( -0.891 -0.894 7.284) 7.392 11.853 ( 0.868 0.001 8.341) 8.386 12.004 ( 0.597 4.591 -2.068) 5.070 12.520 ( -0.949 4.113 -12.404) 13.102 13.995 ( -4.585 -1.126 10.525) 11.535 14.361 ( -4.023 0.083 5.487) 6.804 14.440 ( -2.880 -4.382 3.063) 6.073 14.970 ( 0.649 6.030 -13.454) 14.758 15.440 ( 5.335 -1.572 9.298) 10.835 15.618 ( -4.954 -7.904 12.818) 15.853 16.213 ( -15.694 -9.077 -5.365) 18.907 16.892 ( 0.483 -10.629 -7.769) 13.174 17.251 ( -11.990 10.005 8.446) 17.754 18.734 ( 12.713 6.105 -9.263) 16.873 20.684 ( -1.372 -0.619 1.202) 1.926 20.801 ( -0.991 -0.397 -0.368) 1.129 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -22.791 -5.189 13.106) 26.798 1.594 ( -26.399 -2.522 13.781) 29.886 2.640 ( -20.813 -5.212 13.971) 25.603 2.798 ( -0.618 -9.531 -3.471) 10.162 2.913 ( 0.448 -1.408 2.511) 2.913 3.105 ( 1.711 -4.153 2.195) 4.999 3.266 ( -4.563 0.284 4.090) 6.134 3.313 ( 2.614 -8.579 -5.089) 10.312 3.413 ( -8.143 1.378 7.630) 11.243 3.558 ( -6.192 -1.300 0.258) 6.333 3.659 ( -0.686 3.812 -2.783) 4.769 3.773 ( -0.883 7.805 -1.026) 7.921 3.824 ( -0.439 0.331 0.880) 1.037 3.949 ( 8.092 5.540 -3.861) 10.540 4.070 ( 1.022 -1.729 0.542) 2.080 4.158 ( 10.118 -2.240 0.393) 10.370 4.395 ( 0.004 4.850 -1.378) 5.042 4.903 ( 3.872 -3.297 4.336) 6.683 4.931 ( 4.691 -2.189 -0.755) 5.231 5.103 ( -3.974 -2.625 -0.425) 4.782 5.186 ( -0.295 2.962 -4.358) 5.277 5.336 ( -1.964 -5.184 -2.324) 6.011 5.421 ( 1.100 0.905 -9.319) 9.427 5.432 ( 5.575 -1.761 -11.041) 12.494 5.603 ( -0.301 -3.202 -5.416) 6.299 5.697 ( 12.788 3.818 0.380) 13.352 5.807 ( -0.902 8.615 -1.540) 8.798 5.897 ( -3.456 1.459 -4.381) 5.767 5.905 ( 2.634 2.608 4.103) 5.529 6.254 ( -5.894 5.410 -8.837) 11.921 6.339 ( 9.061 4.028 9.915) 14.022 6.505 ( 3.519 1.139 11.100) 11.699 6.732 ( -0.416 -5.139 -8.809) 10.207 6.817 ( -4.094 1.704 -9.796) 10.753 6.989 ( -14.550 -7.687 -3.461) 16.816 7.606 ( 0.192 -1.094 9.349) 9.414 7.636 ( 8.782 -4.528 2.410) 10.170 7.920 ( -7.169 0.216 7.061) 10.064 8.230 ( 3.686 2.231 -9.616) 10.537 8.455 ( 0.897 0.751 -2.364) 2.637 9.209 ( 0.938 0.047 14.916) 14.946 9.279 ( 0.842 0.562 12.117) 12.159 9.658 ( -8.120 2.446 -1.632) 8.636 10.241 ( 6.165 -1.702 -4.958) 8.092 10.315 ( 6.354 -1.847 -4.850) 8.204 10.638 ( 5.714 -9.740 -10.213) 15.226 10.846 ( 1.587 15.488 1.087) 15.607 10.939 ( -5.334 5.500 0.005) 7.662 11.400 ( 0.030 -10.154 -2.890) 10.557 11.434 ( 8.764 1.550 -2.155) 9.157 11.808 ( -2.452 -1.439 5.807) 6.466 11.976 ( -0.189 -0.931 10.168) 10.212 11.997 ( -1.234 2.487 -4.950) 5.675 12.257 ( -8.609 -0.259 -16.381) 18.507 14.056 ( -5.857 0.485 8.627) 10.439 14.216 ( -14.487 -2.451 0.567) 14.704 14.566 ( 9.406 -0.359 11.251) 14.670 14.965 ( 8.204 6.110 -7.372) 12.609 15.578 ( 0.031 -9.768 2.675) 10.128 15.610 ( 0.283 -8.808 7.337) 11.467 15.911 ( -11.546 2.103 -1.102) 11.788 16.654 ( 1.700 -9.199 -8.764) 12.819 17.385 ( -12.876 11.642 21.474) 27.613 18.793 ( 10.493 3.138 -15.212) 18.744 20.681 ( -1.329 -0.257 2.227) 2.606 20.768 ( -1.625 -0.664 -0.705) 1.892 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 0.000 -7.759 8.862) 11.778 2.497 ( -0.000 -3.565 14.037) 14.483 2.639 ( -0.000 6.305 4.105) 7.523 2.730 ( -0.000 -0.750 3.019) 3.110 2.799 ( -0.000 4.041 2.282) 4.641 2.913 ( -0.000 4.199 -0.371) 4.216 3.258 ( -0.000 0.190 2.212) 2.220 3.273 ( 0.000 -4.427 -1.926) 4.828 3.355 ( -0.000 0.436 2.904) 2.936 3.496 ( 0.000 -4.728 -4.135) 6.281 3.592 ( 0.000 -7.035 -3.150) 7.708 3.609 ( -0.000 2.649 -3.061) 4.048 3.916 ( -0.000 1.388 0.143) 1.395 4.016 ( 0.000 -9.574 -1.248) 9.655 4.381 ( 0.000 -3.185 -0.573) 3.236 4.402 ( -0.000 9.419 -4.292) 10.351 4.488 ( -0.000 1.821 -1.930) 2.653 4.646 ( -0.000 15.141 12.511) 19.641 4.852 ( 0.000 -0.513 -0.304) 0.596 5.114 ( 0.000 -0.080 -0.207) 0.222 5.154 ( -0.000 0.597 4.724) 4.761 5.195 ( -0.000 4.442 0.616) 4.484 5.436 ( -0.000 4.021 1.546) 4.308 5.475 ( -0.000 4.949 3.504) 6.064 5.583 ( -0.000 2.015 2.702) 3.370 5.608 ( 0.000 -3.148 3.536) 4.734 5.743 ( -0.000 1.060 -0.594) 1.215 5.758 ( -0.000 8.244 -4.377) 9.334 5.928 ( 0.000 1.154 -10.296) 10.360 5.987 ( 0.000 4.182 -9.443) 10.327 6.001 ( 0.000 -10.443 -4.510) 11.375 6.119 ( -0.000 3.511 4.521) 5.725 6.821 ( 0.000 -4.297 -3.547) 5.571 7.203 ( 0.000 -15.413 11.549) 19.259 7.241 ( -0.000 6.742 3.504) 7.598 7.516 ( 0.000 -6.065 -7.999) 10.039 7.926 ( -0.000 5.108 0.923) 5.191 8.006 ( 0.000 -18.514 -1.839) 18.605 8.236 ( 0.000 -4.681 2.332) 5.230 8.543 ( -0.000 2.121 -0.406) 2.160 9.058 ( 0.000 0.006 -1.701) 1.701 9.089 ( -0.000 -1.460 3.414) 3.713 9.572 ( 0.000 -2.180 3.293) 3.949 10.092 ( -0.000 17.949 9.368) 20.247 10.442 ( -0.000 3.232 -4.349) 5.418 10.603 ( 0.000 0.103 -1.423) 1.427 10.635 ( 0.000 0.856 -5.365) 5.433 10.988 ( 0.000 -14.186 -6.440) 15.579 11.421 ( -0.000 -1.242 2.476) 2.770 11.602 ( 0.000 3.643 -8.898) 9.615 11.666 ( 0.000 -1.199 -0.774) 1.427 11.711 ( -0.000 0.338 8.869) 8.875 11.965 ( -0.000 7.500 -0.708) 7.533 12.487 ( -0.000 6.658 0.447) 6.673 14.024 ( -0.000 -2.298 5.666) 6.114 14.212 ( -0.000 7.131 3.654) 8.013 14.672 ( 0.000 -7.420 -3.397) 8.161 15.012 ( -0.000 5.072 -3.739) 6.301 15.186 ( -0.000 3.327 3.364) 4.732 15.924 ( 0.000 -12.064 13.656) 18.222 16.670 ( -0.000 4.513 16.972) 17.562 16.895 ( 0.000 -19.429 -1.501) 19.487 17.615 ( 0.000 -1.918 -21.512) 21.597 18.340 ( -0.000 13.666 -0.254) 13.668 20.719 ( 0.000 -1.293 0.317) 1.331 20.807 ( -0.000 0.391 0.522) 0.652 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -3.048 -7.755 4.565) 9.501 2.520 ( -5.528 -5.051 6.175) 9.705 2.551 ( -20.141 0.328 5.303) 20.830 2.780 ( 6.231 -13.280 2.593) 14.897 2.858 ( -0.353 10.853 7.608) 13.259 3.112 ( 7.013 4.412 -2.657) 8.701 3.217 ( 8.474 3.399 0.240) 9.134 3.320 ( 4.890 -9.979 -2.163) 11.322 3.370 ( -4.450 1.302 6.237) 7.772 3.450 ( -2.780 -3.410 -0.030) 4.400 3.545 ( 6.777 -3.232 2.905) 8.050 3.678 ( 6.239 4.801 -0.368) 7.881 3.906 ( -1.198 -3.354 -3.083) 4.711 3.983 ( 3.295 -1.532 1.520) 3.939 4.263 ( -8.944 -0.818 -2.538) 9.333 4.321 ( -6.799 2.429 -4.573) 8.546 4.570 ( -0.395 7.441 1.996) 7.714 4.789 ( -1.245 0.541 1.127) 1.764 4.841 ( 0.690 -0.132 0.824) 1.083 5.089 ( -8.415 -0.924 1.318) 8.567 5.198 ( -1.136 3.969 1.678) 4.456 5.306 ( -4.047 -0.439 1.440) 4.318 5.338 ( 4.165 5.671 3.547) 7.880 5.517 ( -4.292 3.947 -3.228) 6.665 5.569 ( 0.346 1.464 -5.392) 5.598 5.587 ( -2.227 -4.143 -6.535) 8.052 5.748 ( 3.132 -0.712 -5.755) 6.590 5.794 ( 2.217 5.617 0.360) 6.050 5.913 ( -1.569 2.945 0.470) 3.370 5.968 ( 5.710 2.068 -3.423) 6.971 6.018 ( 13.502 0.666 5.012) 14.418 6.291 ( 9.139 2.676 5.142) 10.822 6.703 ( -2.614 -0.493 -8.270) 8.688 7.139 ( -5.852 -6.071 0.676) 8.459 7.274 ( 4.546 -4.338 -4.510) 7.735 7.504 ( 2.227 -4.445 9.017) 10.297 7.772 ( -8.248 -13.666 -2.535) 16.162 7.987 ( -1.373 3.342 5.087) 6.240 8.213 ( 1.781 -3.473 -3.513) 5.251 8.514 ( -0.752 1.229 -5.118) 5.317 9.113 ( 0.217 0.666 9.017) 9.044 9.143 ( -2.180 -2.304 10.438) 10.910 9.644 ( 6.865 -3.451 4.193) 8.753 10.232 ( -15.962 3.406 -4.248) 16.865 10.374 ( 0.400 16.609 7.295) 18.145 10.568 ( 0.669 2.222 -3.120) 3.888 10.701 ( 6.441 -6.174 -11.450) 14.516 10.835 ( 11.624 -4.780 -5.258) 13.624 11.368 ( -8.004 -1.268 1.905) 8.324 11.524 ( 0.457 -1.175 -7.215) 7.324 11.708 ( 4.219 1.044 1.884) 4.737 11.830 ( -0.044 -0.568 10.293) 10.309 12.005 ( -0.121 5.401 -1.549) 5.620 12.513 ( 0.543 5.816 -6.523) 8.756 14.084 ( -0.975 -3.192 9.132) 9.722 14.328 ( 1.572 4.739 4.384) 6.645 14.546 ( -2.618 -5.258 -2.890) 6.546 14.992 ( 0.234 6.214 -9.814) 11.618 15.314 ( 2.359 -1.204 12.303) 12.584 15.895 ( -9.761 -13.619 12.547) 20.933 16.634 ( -10.527 -12.368 -4.155) 16.765 16.805 ( 4.073 -7.348 -4.991) 9.772 17.472 ( -2.081 10.022 0.977) 10.283 18.429 ( 5.986 8.562 -8.707) 13.600 20.714 ( -0.586 -0.915 1.270) 1.671 20.809 ( 0.140 -0.002 -0.619) 0.635 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -21.243 -4.106 8.198) 23.137 2.326 ( -21.938 -1.152 10.612) 24.398 2.538 ( 9.747 -8.256 -5.854) 14.051 2.667 ( 5.879 -15.519 -7.125) 18.060 3.073 ( 3.759 -5.129 8.879) 10.921 3.167 ( -0.694 3.260 3.127) 4.570 3.243 ( -6.464 -1.973 0.801) 6.805 3.323 ( 2.765 2.465 2.359) 4.391 3.468 ( 7.427 7.426 0.741) 10.529 3.542 ( 7.008 -0.521 4.836) 8.531 3.625 ( 6.266 -2.602 -2.291) 7.161 3.749 ( -4.546 0.040 -2.984) 5.438 3.861 ( 3.529 2.066 0.136) 4.092 3.985 ( -7.011 -0.743 -0.888) 7.106 4.094 ( -5.049 0.713 1.669) 5.365 4.232 ( -5.101 1.653 1.787) 5.652 4.527 ( -16.374 5.903 1.333) 17.457 4.784 ( 2.589 -4.685 4.329) 6.884 4.855 ( 1.916 -3.114 -1.591) 3.988 5.042 ( 4.374 -1.781 0.347) 4.736 5.180 ( -1.491 -4.841 -3.539) 6.179 5.261 ( 1.736 -5.496 -16.699) 17.666 5.342 ( 7.499 0.068 0.182) 7.502 5.454 ( -4.048 4.128 -3.328) 6.671 5.518 ( -0.804 5.097 -2.124) 5.580 5.550 ( 2.316 2.815 -2.082) 4.198 5.768 ( 3.108 1.349 0.121) 3.391 5.871 ( -0.547 5.010 -0.105) 5.041 5.976 ( 2.475 1.807 0.721) 3.148 6.067 ( 3.080 6.835 8.459) 11.303 6.293 ( 11.400 0.067 3.215) 11.845 6.456 ( 0.214 2.099 2.677) 3.408 6.597 ( 3.406 2.292 -5.943) 7.223 6.953 ( -4.910 -2.191 -9.734) 11.120 7.306 ( 7.183 -6.845 1.573) 10.046 7.454 ( -11.823 -7.265 -3.299) 14.263 7.652 ( -1.900 -1.087 11.464) 11.671 8.039 ( -2.168 -2.060 2.041) 3.621 8.165 ( 1.947 2.476 -3.480) 4.693 8.436 ( 0.170 0.247 -7.142) 7.148 9.245 ( -2.084 -1.511 13.482) 13.725 9.265 ( 0.140 0.776 12.443) 12.468 9.813 ( 12.865 -4.824 4.803) 14.555 9.989 ( -14.187 4.337 -3.439) 15.228 10.389 ( -3.645 1.633 -6.683) 7.785 10.500 ( 3.619 -12.295 -12.527) 17.922 10.754 ( 4.328 15.717 7.233) 17.834 11.001 ( 11.657 6.530 -5.174) 14.328 11.256 ( -6.734 -2.309 1.960) 7.383 11.409 ( -0.709 -5.143 -6.593) 8.392 11.815 ( 2.689 0.056 5.383) 6.017 11.953 ( 0.865 -1.170 9.080) 9.196 12.015 ( -0.268 2.562 -1.097) 2.799 12.416 ( -2.267 2.519 -13.202) 13.630 14.170 ( -1.623 -2.097 11.247) 11.556 14.411 ( 1.779 -4.092 1.503) 4.709 14.491 ( -0.897 1.426 3.500) 3.884 14.875 ( -2.824 6.916 -13.550) 15.473 15.490 ( 2.220 -7.317 14.551) 16.438 15.766 ( -8.826 -13.694 8.153) 18.218 16.316 ( -14.880 -2.056 -4.621) 15.716 16.600 ( 3.006 -9.792 -17.610) 20.372 17.686 ( -5.195 12.953 19.878) 24.288 18.444 ( 10.571 3.885 -16.317) 19.826 20.718 ( -1.011 -0.382 2.075) 2.340 20.794 ( -0.118 -0.513 -1.472) 1.563 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -21.305 0.186 13.557) 25.253 2.138 ( -24.137 2.767 12.643) 27.388 2.431 ( 9.314 -14.573 -11.569) 20.808 2.619 ( 12.013 -12.981 -8.871) 19.787 3.073 ( -2.484 -5.495 2.686) 6.602 3.082 ( -2.853 -5.242 -0.685) 6.007 3.322 ( -7.376 6.586 7.199) 12.232 3.405 ( -7.249 1.309 2.469) 7.769 3.505 ( 4.311 1.521 -2.904) 5.415 3.599 ( 4.019 -1.617 -3.861) 5.803 3.706 ( 4.772 3.547 3.975) 7.152 3.762 ( 3.825 2.888 3.686) 6.046 3.858 ( -1.968 3.821 -3.585) 5.597 3.953 ( 4.473 -3.835 -0.506) 5.914 4.064 ( -12.910 5.797 7.427) 15.982 4.236 ( -6.954 -0.613 8.653) 11.118 4.358 ( -3.401 0.324 -3.307) 4.754 4.754 ( 7.461 -14.803 -9.704) 19.209 4.912 ( 4.473 -1.375 8.474) 9.681 5.016 ( 2.891 -2.404 -15.686) 16.131 5.102 ( -0.600 -2.404 0.804) 2.605 5.143 ( 2.952 1.438 -2.751) 4.284 5.381 ( -5.279 6.012 -3.306) 8.657 5.454 ( -1.977 0.184 -1.599) 2.549 5.532 ( 3.418 -1.084 0.084) 3.587 5.557 ( 6.113 -1.035 0.349) 6.210 5.870 ( -1.553 6.243 -4.052) 7.603 5.881 ( 4.251 1.919 3.140) 5.622 6.034 ( -4.128 5.468 6.815) 9.664 6.210 ( 2.107 2.770 -9.452) 10.072 6.397 ( 3.385 4.638 8.299) 10.092 6.515 ( 4.119 -0.270 -5.058) 6.529 6.661 ( 1.398 -2.414 9.222) 9.634 6.752 ( -3.556 0.496 -11.450) 11.999 7.164 ( -15.597 1.286 -0.458) 15.656 7.419 ( 12.825 -8.224 0.250) 15.237 7.765 ( -3.080 0.411 11.257) 11.678 7.958 ( 3.364 -3.047 -7.286) 8.584 8.212 ( -4.787 4.938 3.826) 7.870 8.373 ( 3.840 -0.672 -5.589) 6.814 9.360 ( -0.909 -0.423 8.289) 8.350 9.390 ( 0.401 0.096 5.069) 5.086 9.819 ( -10.614 6.758 -1.476) 12.669 10.028 ( 14.062 -5.414 2.488) 15.273 10.231 ( -6.555 0.246 -7.770) 10.169 10.352 ( 5.728 -9.350 -5.855) 12.430 11.008 ( 0.476 15.163 4.146) 15.727 11.064 ( -3.415 5.380 -0.122) 6.374 11.267 ( 3.322 -4.670 -2.628) 6.305 11.279 ( 5.894 -3.929 -1.772) 7.302 11.895 ( -1.205 -1.490 5.739) 6.050 11.955 ( -1.185 0.550 -5.391) 5.547 12.105 ( 0.915 -2.678 11.466) 11.810 12.190 ( -5.935 0.180 -12.751) 14.066 14.238 ( -5.274 0.635 6.017) 8.026 14.339 ( -4.720 -2.932 -4.346) 7.054 14.600 ( 0.763 2.755 9.749) 10.159 14.787 ( 7.669 1.245 -7.839) 11.037 15.555 ( -6.116 -9.351 0.272) 11.177 15.590 ( -1.284 -11.313 2.923) 11.755 16.137 ( -10.700 4.049 5.872) 12.859 16.410 ( 6.165 -8.428 -8.753) 13.625 17.940 ( -10.807 13.033 21.450) 27.326 18.423 ( 13.723 0.285 -18.561) 23.085 20.728 ( -1.111 -0.216 2.454) 2.703 20.763 ( -0.471 -0.764 -1.795) 2.007 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.000 -11.642 -3.613) 12.190 2.529 ( 0.000 -21.765 -5.942) 22.561 2.671 ( -0.000 -3.280 5.504) 6.407 2.851 ( -0.000 0.695 6.247) 6.286 3.019 ( -0.000 10.288 0.411) 10.296 3.096 ( -0.000 -5.348 8.859) 10.348 3.180 ( -0.000 11.059 2.993) 11.457 3.224 ( -0.000 2.122 4.146) 4.657 3.430 ( 0.000 -7.614 0.539) 7.633 3.449 ( 0.000 -7.302 3.556) 8.122 3.599 ( -0.000 -0.283 7.964) 7.969 3.617 ( -0.000 5.906 -1.461) 6.084 3.862 ( 0.000 -0.521 -2.716) 2.766 3.966 ( -0.000 -0.528 1.810) 1.885 4.275 ( 0.000 0.137 -5.489) 5.491 4.347 ( -0.000 4.704 -4.808) 6.727 4.690 ( -0.000 6.505 7.908) 10.240 4.774 ( 0.000 -5.876 -6.090) 8.463 4.824 ( 0.000 -1.768 0.693) 1.899 5.080 ( 0.000 -3.674 -5.521) 6.631 5.198 ( 0.000 -8.747 -9.340) 12.796 5.295 ( -0.000 1.556 2.013) 2.544 5.393 ( -0.000 7.437 -7.378) 10.476 5.504 ( 0.000 -2.812 -0.894) 2.951 5.532 ( 0.000 0.726 -2.869) 2.960 5.606 ( 0.000 -1.617 0.143) 1.623 5.648 ( -0.000 6.240 -6.533) 9.034 5.783 ( -0.000 -0.856 1.561) 1.780 5.882 ( -0.000 2.904 6.835) 7.426 5.912 ( -0.000 5.865 -3.935) 7.063 6.117 ( -0.000 8.605 12.098) 14.846 6.382 ( -0.000 1.176 12.827) 12.881 6.617 ( 0.000 3.003 -9.905) 10.350 7.031 ( 0.000 2.407 -17.507) 17.671 7.191 ( 0.000 -18.026 9.844) 20.539 7.604 ( -0.000 -0.528 7.291) 7.310 7.740 ( 0.000 -4.017 3.001) 5.014 8.095 ( -0.000 0.768 7.541) 7.580 8.105 ( 0.000 -3.623 -7.394) 8.234 8.434 ( 0.000 1.331 -9.338) 9.432 9.264 ( -0.000 1.004 12.935) 12.974 9.284 ( -0.000 -2.462 12.273) 12.517 9.611 ( 0.000 -4.094 4.031) 5.745 10.401 ( 0.000 -10.323 -12.369) 16.111 10.404 ( -0.000 5.958 -5.720) 8.259 10.497 ( 0.000 0.430 -5.253) 5.270 10.576 ( -0.000 7.142 0.811) 7.188 10.683 ( -0.000 9.401 4.320) 10.346 11.428 ( 0.000 -0.247 -7.128) 7.132 11.466 ( 0.000 -2.909 4.017) 4.960 11.700 ( -0.000 2.531 2.398) 3.487 11.945 ( -0.000 -2.117 10.078) 10.298 12.016 ( -0.000 2.993 -2.729) 4.050 12.440 ( 0.000 2.768 -10.815) 11.164 14.176 ( -0.000 -5.749 11.289) 12.668 14.390 ( 0.000 -1.109 0.893) 1.424 14.485 ( 0.000 0.810 -2.060) 2.214 14.926 ( -0.000 7.127 -10.781) 12.923 15.463 ( -0.000 -6.507 18.271) 19.395 15.968 ( 0.000 -16.824 8.249) 18.738 16.519 ( 0.000 -8.361 -20.605) 22.236 16.609 ( 0.000 -3.770 -1.916) 4.229 17.681 ( -0.000 12.094 11.722) 16.842 18.306 ( 0.000 5.799 -13.161) 14.382 20.734 ( -0.000 -0.550 2.068) 2.140 20.791 ( 0.000 -0.444 -1.698) 1.755 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 8.195 -14.579 -9.515) 19.241 2.270 ( 6.661 -22.307 -9.970) 25.325 2.601 ( -16.082 -2.616 6.029) 17.373 2.735 ( -13.791 1.819 4.758) 14.702 3.102 ( -3.192 -7.438 9.346) 12.364 3.189 ( 4.115 1.604 0.439) 4.438 3.288 ( -0.967 -4.750 -1.935) 5.220 3.400 ( -0.929 15.297 5.289) 16.212 3.417 ( 5.423 -4.769 0.607) 7.247 3.453 ( 6.861 -0.301 3.853) 7.875 3.642 ( 0.613 5.983 3.385) 6.901 3.722 ( 2.587 -0.306 1.565) 3.039 3.838 ( -0.137 1.692 -1.976) 2.605 4.021 ( 5.604 -2.805 -0.712) 6.307 4.123 ( -9.344 2.220 -5.587) 11.111 4.324 ( -2.086 5.712 -2.783) 6.688 4.480 ( 6.554 -23.229 -20.898) 31.926 4.816 ( -0.339 -3.516 4.292) 5.558 4.869 ( -3.371 6.365 11.631) 13.681 4.987 ( -1.618 1.506 -1.693) 2.784 5.138 ( -4.099 0.388 0.779) 4.190 5.245 ( -11.185 -2.717 -3.347) 11.987 5.277 ( 0.249 -0.339 0.968) 1.055 5.440 ( 2.855 0.625 -1.295) 3.197 5.541 ( 0.324 1.838 0.477) 1.926 5.572 ( -3.319 6.327 -3.685) 8.039 5.719 ( 6.125 1.676 0.711) 6.390 5.889 ( 3.663 1.401 -3.324) 5.140 5.924 ( 6.944 2.656 0.735) 7.471 6.061 ( 7.037 0.231 5.171) 8.735 6.324 ( -0.612 8.296 8.531) 11.915 6.525 ( -2.837 5.385 -6.050) 8.582 6.571 ( 3.283 -2.129 12.997) 13.573 6.836 ( -1.056 1.610 -14.980) 15.103 7.166 ( 3.276 -15.691 5.437) 16.927 7.566 ( -8.544 3.428 -2.149) 9.453 7.839 ( -1.876 1.308 12.104) 12.318 7.948 ( -1.707 -2.898 -10.060) 10.607 8.185 ( 4.051 -2.669 1.876) 5.201 8.349 ( -0.807 3.408 -4.544) 5.737 9.386 ( -0.598 -0.885 6.398) 6.487 9.395 ( -0.427 0.133 5.376) 5.394 9.679 ( 7.453 -4.863 4.240) 9.857 10.179 ( -6.597 -0.870 -5.548) 8.663 10.252 ( -5.728 -3.066 -3.402) 7.334 10.423 ( -5.160 0.759 -0.183) 5.219 10.775 ( 15.556 6.116 -2.981) 16.979 10.894 ( 4.932 10.841 4.477) 12.724 11.333 ( -2.406 0.412 -5.219) 5.762 11.401 ( -9.513 -2.307 2.850) 10.195 11.822 ( 5.492 0.475 5.778) 7.986 11.981 ( -0.598 0.527 -4.086) 4.163 12.055 ( 1.535 -3.330 9.578) 10.255 12.294 ( -1.326 0.044 -12.850) 12.918 14.264 ( 1.070 -8.048 9.517) 12.510 14.325 ( 1.836 -5.324 -3.379) 6.568 14.548 ( 1.549 5.080 2.581) 5.905 14.834 ( -3.189 8.278 -10.767) 13.950 15.598 ( -1.585 -12.411 15.935) 20.260 15.836 ( -8.535 -12.777 1.766) 15.467 16.239 ( 5.563 -6.787 -18.470) 20.449 16.506 ( -11.828 2.502 1.323) 12.162 17.905 ( 12.237 2.491 -3.723) 13.031 18.251 ( -3.598 10.035 1.232) 10.732 20.752 ( -0.442 -0.550 2.061) 2.179 20.762 ( 0.277 -0.894 -2.354) 2.533 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 -18.087 -12.673) 22.085 1.869 ( 0.000 -25.299 -12.168) 28.073 2.766 ( -0.000 -1.480 2.440) 2.853 2.852 ( 0.000 -1.876 1.676) 2.516 3.072 ( 0.000 -6.022 -6.646) 8.968 3.243 ( 0.000 -6.908 -2.335) 7.292 3.327 ( -0.000 0.858 10.962) 10.995 3.332 ( 0.000 -8.693 -2.019) 8.924 3.376 ( -0.000 1.285 3.838) 4.047 3.609 ( 0.000 1.234 -3.896) 4.087 3.650 ( -0.000 14.926 4.968) 15.731 3.744 ( 0.000 -22.277 -15.931) 27.388 3.770 ( -0.000 4.473 1.987) 4.895 3.848 ( -0.000 1.145 0.706) 1.346 4.104 ( 0.000 -5.411 -3.610) 6.505 4.221 ( -0.000 8.128 -3.105) 8.701 4.303 ( -0.000 1.802 -2.190) 2.836 4.866 ( -0.000 -0.438 5.986) 6.002 5.003 ( -0.000 5.559 -3.255) 6.442 5.052 ( -0.000 2.221 7.970) 8.274 5.165 ( 0.000 -1.079 0.361) 1.138 5.310 ( -0.000 1.072 1.525) 1.864 5.328 ( -0.000 -0.170 3.709) 3.713 5.491 ( 0.000 -6.971 1.117) 7.060 5.557 ( -0.000 3.667 3.348) 4.966 5.574 ( -0.000 0.146 3.917) 3.920 5.683 ( -0.000 9.710 -1.038) 9.765 5.824 ( -0.000 -0.968 3.748) 3.871 5.914 ( -0.000 4.607 -3.915) 6.046 6.106 ( -0.000 -1.573 9.156) 9.290 6.387 ( -0.000 10.893 -10.038) 14.813 6.630 ( 0.000 -0.673 -4.425) 4.476 6.637 ( -0.000 2.909 10.403) 10.802 6.708 ( 0.000 -1.121 1.126) 1.589 7.075 ( 0.000 -19.093 6.598) 20.201 7.657 ( -0.000 8.713 -3.501) 9.390 7.793 ( 0.000 -3.905 -10.012) 10.747 8.037 ( 0.000 -5.670 -8.796) 10.465 8.051 ( -0.000 4.583 12.227) 13.058 8.399 ( -0.000 2.636 3.523) 4.400 9.371 ( 0.000 -0.301 -9.255) 9.260 9.390 ( 0.000 0.523 -5.794) 5.818 9.622 ( 0.000 -5.430 3.230) 6.318 10.152 ( 0.000 -5.331 8.400) 9.949 10.368 ( -0.000 7.836 -5.168) 9.387 10.556 ( -0.000 -0.236 12.627) 12.629 10.654 ( -0.000 8.016 -0.523) 8.033 10.914 ( -0.000 2.638 -3.265) 4.198 11.359 ( -0.000 6.923 0.436) 6.936 11.500 ( 0.000 -3.788 2.743) 4.676 11.853 ( -0.000 0.298 7.873) 7.878 11.910 ( 0.000 -1.894 -6.377) 6.653 12.128 ( -0.000 -4.796 10.134) 11.212 12.142 ( 0.000 -1.065 -12.345) 12.391 14.177 ( 0.000 -6.115 -7.101) 9.371 14.269 ( 0.000 -13.301 5.537) 14.407 14.602 ( -0.000 7.331 -1.544) 7.492 14.846 ( -0.000 10.591 -3.277) 11.086 15.677 ( 0.000 -11.759 9.323) 15.006 15.867 ( 0.000 -12.022 6.050) 13.459 15.892 ( 0.000 -1.774 -19.958) 20.036 16.667 ( -0.000 1.742 4.953) 5.251 17.565 ( 0.000 -5.035 -22.196) 22.760 18.524 ( -0.000 12.379 15.021) 19.465 20.719 ( 0.000 -1.214 -2.603) 2.872 20.769 ( 0.000 -1.202 1.312) 1.780 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -0.000 -0.000 24.768) 24.768 2.335 ( -0.000 -0.000 24.768) 24.768 2.553 ( 0.000 0.000 -9.565) 9.565 2.596 ( 0.000 0.000 -4.559) 4.559 2.845 ( 0.000 -0.000 1.601) 1.601 2.845 ( -0.000 -0.000 1.601) 1.601 3.183 ( 0.000 0.000 -0.522) 0.522 3.183 ( 0.000 -0.000 -0.522) 0.522 3.537 ( 0.000 0.000 -3.300) 3.300 3.537 ( 0.000 0.000 -3.300) 3.300 3.550 ( -0.000 -0.000 9.297) 9.297 3.929 ( -0.000 -0.000 29.040) 29.040 3.992 ( 0.000 0.000 -14.263) 14.263 3.992 ( 0.000 0.000 -4.337) 4.337 3.992 ( 0.000 0.000 -4.337) 4.337 4.400 ( -0.000 -0.000 3.096) 3.096 4.423 ( 0.000 -0.000 -0.236) 0.236 4.423 ( 0.000 0.000 -0.236) 0.236 4.854 ( 0.000 0.000 -3.912) 3.912 5.138 ( 0.000 0.000 -3.249) 3.249 5.138 ( 0.000 0.000 -3.249) 3.249 5.283 ( -0.000 -0.000 5.949) 5.949 5.283 ( -0.000 -0.000 5.949) 5.949 5.351 ( 0.000 0.000 -4.559) 4.559 5.569 ( -0.000 -0.000 0.502) 0.502 5.569 ( -0.000 -0.000 0.502) 0.502 5.769 ( 0.000 -0.000 -2.993) 2.993 5.769 ( 0.000 0.000 -2.993) 2.993 5.771 ( -0.000 -0.000 3.197) 3.197 6.066 ( 0.000 0.000 -12.331) 12.331 6.066 ( 0.000 0.000 -12.331) 12.331 6.101 ( -0.000 -0.000 10.844) 10.844 7.015 ( -0.000 -0.000 4.053) 4.053 7.015 ( -0.000 -0.000 4.053) 4.053 7.464 ( -0.000 -0.000 16.086) 16.086 7.675 ( 0.000 0.000 -4.030) 4.030 7.675 ( 0.000 0.000 -4.030) 4.030 8.400 ( 0.000 0.000 2.165) 2.165 8.400 ( 0.000 -0.000 2.165) 2.165 8.433 ( -0.000 -0.000 4.307) 4.307 9.117 ( 0.000 0.000 -4.937) 4.937 9.163 ( 0.000 0.000 -13.788) 13.788 9.612 ( 0.000 -0.000 4.414) 4.414 9.612 ( -0.000 -0.000 4.414) 4.414 10.576 ( 0.000 -0.000 -6.222) 6.222 10.576 ( 0.000 0.000 -6.222) 6.222 10.609 ( -0.000 -0.000 2.816) 2.816 11.323 ( -0.000 -0.000 2.353) 2.353 11.323 ( 0.000 0.000 2.353) 2.353 11.497 ( -0.000 -0.000 4.692) 4.692 11.740 ( 0.000 -0.000 0.112) 0.112 11.740 ( -0.000 0.000 0.112) 0.112 11.762 ( 0.000 0.000 -11.318) 11.318 12.350 ( -0.000 -0.000 4.215) 4.215 14.003 ( -0.000 -0.000 4.508) 4.508 14.003 ( -0.000 -0.000 4.508) 4.508 14.967 ( 0.000 0.000 -5.161) 5.161 14.967 ( 0.000 -0.000 -5.161) 5.161 14.974 ( -0.000 -0.000 1.678) 1.678 16.146 ( 0.000 -0.000 17.284) 17.284 16.146 ( -0.000 -0.000 17.284) 17.284 17.636 ( 0.000 -0.000 6.027) 6.027 17.636 ( 0.000 -0.000 6.027) 6.027 18.040 ( 0.000 0.000 -27.113) 27.113 20.744 ( -0.000 -0.000 0.502) 0.502 20.781 ( -0.000 -0.000 1.765) 1.765 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 0.126 0.073 -0.576) 0.594 2.501 ( -5.913 -3.414 10.871) 12.837 2.532 ( -5.222 -3.015 5.416) 8.105 2.619 ( -1.375 -0.794 13.408) 13.502 2.812 ( 5.389 3.111 0.045) 6.222 2.959 ( -1.004 -0.580 5.164) 5.293 3.192 ( 5.421 3.130 6.451) 8.989 3.289 ( 2.349 1.356 4.671) 5.401 3.504 ( 1.088 0.628 -1.731) 2.139 3.535 ( 2.295 1.325 -1.246) 2.928 3.597 ( -5.012 -2.894 4.967) 7.627 3.717 ( -6.524 -3.767 -8.230) 11.157 4.022 ( 5.861 3.384 -1.286) 6.888 4.025 ( 4.870 2.811 -7.164) 9.107 4.255 ( -8.336 -4.813 -0.642) 9.647 4.320 ( -1.709 -0.987 5.018) 5.393 4.385 ( 7.123 4.112 12.010) 14.557 4.537 ( 3.156 1.822 -3.288) 4.909 4.843 ( 1.095 0.632 -0.352) 1.312 5.106 ( -1.964 -1.134 0.364) 2.296 5.138 ( 1.280 0.739 -0.898) 1.729 5.234 ( -7.025 -4.056 5.962) 10.067 5.265 ( -0.231 -0.134 -3.053) 3.065 5.448 ( 5.407 3.122 0.193) 6.246 5.461 ( -8.346 -4.818 2.044) 9.851 5.608 ( 4.197 2.423 -1.716) 5.141 5.661 ( 0.321 0.185 -1.280) 1.333 5.831 ( -0.712 -0.411 -6.963) 7.011 5.877 ( 5.720 3.302 3.491) 7.471 5.932 ( -0.851 -0.492 -7.034) 7.103 6.076 ( 13.859 8.002 -1.170) 16.046 6.172 ( -0.553 -0.319 -1.050) 1.229 6.923 ( -5.175 -2.988 -5.785) 8.317 7.091 ( 0.739 0.427 2.013) 2.187 7.468 ( -7.271 -4.198 5.609) 10.097 7.687 ( 2.533 1.463 2.156) 3.634 7.736 ( 1.610 0.929 1.729) 2.538 8.312 ( -11.504 -6.642 -3.074) 13.634 8.349 ( -2.205 -1.273 0.878) 2.693 8.476 ( 1.790 1.034 -0.044) 2.068 9.059 ( 0.105 0.060 -2.549) 2.552 9.114 ( -2.496 -1.441 6.426) 7.042 9.670 ( 2.868 1.656 5.808) 6.686 9.777 ( 6.466 3.733 7.122) 10.318 10.311 ( -10.060 -5.808 -7.190) 13.661 10.604 ( -0.897 -0.518 -1.673) 1.968 10.686 ( 11.740 6.778 -7.987) 15.734 11.287 ( -3.948 -2.279 4.074) 6.114 11.319 ( -3.744 -2.162 -7.332) 8.512 11.544 ( 6.217 3.590 -4.715) 8.589 11.713 ( -1.127 -0.650 7.513) 7.625 11.751 ( 3.576 2.064 -1.926) 4.556 11.760 ( 0.992 0.572 -1.199) 1.658 12.400 ( 1.621 0.936 1.032) 2.137 14.055 ( -1.644 -0.949 6.330) 6.608 14.116 ( 4.136 2.388 6.348) 7.944 14.765 ( -7.718 -4.456 -3.976) 9.759 14.982 ( 3.923 2.265 -7.999) 9.193 15.101 ( 4.662 2.692 8.788) 10.306 16.117 ( -15.056 -8.692 17.444) 24.628 16.581 ( 9.078 5.241 21.890) 24.270 17.256 ( -21.856 -12.618 -0.558) 25.243 17.663 ( -2.252 -1.300 -29.920) 30.033 18.047 ( 17.956 10.367 -0.031) 20.734 20.740 ( -0.895 -0.517 0.404) 1.110 20.800 ( 0.320 0.185 0.753) 0.839 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -15.295 -8.830 2.707) 17.867 2.430 ( -15.982 -9.227 10.251) 21.110 2.653 ( 0.368 0.213 11.963) 11.971 2.674 ( 3.958 2.285 3.114) 5.531 3.031 ( 16.195 9.350 -1.773) 18.784 3.077 ( 1.136 0.656 6.750) 6.877 3.304 ( 2.075 1.198 -2.280) 3.308 3.381 ( -0.185 -0.107 6.305) 6.309 3.471 ( -8.189 -4.728 1.812) 9.628 3.520 ( -2.665 -1.539 -2.254) 3.815 3.627 ( 4.426 2.556 0.407) 5.127 3.651 ( 6.752 3.898 5.640) 9.623 3.953 ( -4.792 -2.767 -5.812) 8.025 4.105 ( -5.859 -3.383 -0.553) 6.788 4.109 ( -1.133 -0.654 -1.700) 2.145 4.198 ( 1.198 0.692 -4.933) 5.123 4.431 ( -10.708 -6.182 -1.256) 12.428 4.730 ( 7.799 4.503 7.276) 11.577 4.858 ( -0.275 -0.159 1.578) 1.609 5.023 ( -3.672 -2.120 6.177) 7.492 5.153 ( -0.422 -0.244 -0.236) 0.542 5.275 ( 3.052 1.762 -0.389) 3.546 5.293 ( 5.621 3.245 1.045) 6.575 5.380 ( 0.211 0.122 -1.637) 1.655 5.499 ( 2.927 1.690 -4.688) 5.780 5.679 ( 4.453 2.571 -0.996) 5.237 5.684 ( 0.475 0.274 -4.120) 4.157 5.799 ( 5.008 2.891 4.141) 7.112 5.821 ( -2.123 -1.225 -6.586) 7.027 6.043 ( 1.533 0.885 -3.398) 3.831 6.121 ( 2.930 1.691 5.297) 6.285 6.360 ( 14.032 8.101 -1.336) 16.258 6.698 ( -5.419 -3.129 -11.973) 13.509 7.074 ( -1.826 -1.054 -4.211) 4.710 7.428 ( -2.365 -1.366 4.441) 5.214 7.737 ( -4.066 -2.348 5.113) 6.942 7.801 ( 1.337 0.772 7.770) 7.921 7.970 ( -16.374 -9.453 -5.471) 19.682 8.303 ( -0.646 -0.373 -5.626) 5.675 8.474 ( 0.240 0.139 -2.966) 2.979 9.105 ( 0.517 0.298 8.431) 8.452 9.160 ( -4.236 -2.445 12.056) 13.011 9.862 ( 7.647 4.415 7.630) 11.670 10.027 ( 8.767 5.062 8.157) 13.001 10.032 ( -9.313 -5.377 -6.522) 12.577 10.542 ( -0.887 -0.512 -4.870) 4.977 10.809 ( 10.460 6.039 -8.340) 14.678 11.068 ( -4.022 -2.322 -17.327) 17.938 11.265 ( -3.518 -2.031 4.361) 5.960 11.617 ( 2.075 1.198 0.379) 2.426 11.764 ( 1.299 0.750 -0.101) 1.503 11.814 ( 5.963 3.443 -3.728) 7.830 11.832 ( 0.068 0.039 11.712) 11.712 12.421 ( 2.222 1.283 -4.926) 5.554 14.100 ( -3.206 -1.851 8.897) 9.636 14.297 ( 4.984 2.878 7.751) 9.654 14.591 ( -5.818 -3.359 -1.664) 6.920 14.908 ( 0.916 0.529 -12.289) 12.334 15.344 ( 4.505 2.601 15.114) 15.984 16.001 ( -16.732 -9.660 15.334) 24.666 16.790 ( -20.763 -11.987 -7.009) 24.978 17.011 ( 5.113 2.952 24.119) 24.831 17.236 ( -4.275 -2.468 -27.745) 28.181 18.322 ( 15.382 8.881 -8.093) 19.519 20.724 ( -1.336 -0.771 0.869) 1.770 20.809 ( 0.197 0.113 -0.222) 0.317 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -18.203 -10.510 6.698) 22.061 2.179 ( -22.280 -12.863 11.286) 28.094 2.805 ( 2.727 1.574 0.520) 3.191 2.810 ( 3.280 1.894 5.526) 6.699 3.052 ( -3.915 -2.260 2.508) 5.169 3.294 ( -2.585 -1.492 3.006) 4.236 3.346 ( 1.463 0.845 0.549) 1.776 3.376 ( 13.790 7.962 -3.572) 16.319 3.436 ( -0.887 -0.512 -0.143) 1.034 3.518 ( 2.774 1.601 2.380) 3.990 3.620 ( -11.807 -6.817 -7.228) 15.432 3.710 ( 2.518 1.453 1.883) 3.463 3.867 ( -4.769 -2.754 6.383) 8.431 3.948 ( -4.930 -2.846 -6.011) 8.278 4.058 ( 0.316 0.182 6.309) 6.319 4.210 ( -11.903 -6.872 5.271) 14.720 4.254 ( 4.101 2.368 -1.899) 5.102 4.866 ( 3.399 1.962 -0.459) 3.952 4.892 ( 1.077 0.622 3.728) 3.930 5.115 ( -0.230 -0.133 -4.127) 4.136 5.144 ( 5.027 2.902 3.288) 6.671 5.284 ( 3.150 1.819 -3.513) 5.057 5.388 ( 1.470 0.848 -5.129) 5.402 5.427 ( 5.470 3.158 -0.574) 6.343 5.525 ( 5.672 3.275 -0.105) 6.551 5.629 ( 1.069 0.617 -4.554) 4.718 5.657 ( -5.783 -3.339 -5.918) 8.923 5.765 ( 4.545 2.624 1.163) 5.376 5.941 ( -0.925 -0.534 -7.193) 7.272 6.054 ( 9.394 5.424 10.132) 14.844 6.365 ( -5.289 -3.054 -13.066) 14.423 6.374 ( 5.335 3.080 15.088) 16.297 6.617 ( 9.377 5.414 -6.479) 12.618 6.916 ( -4.228 -2.441 -10.580) 11.652 7.496 ( 3.055 1.764 5.219) 6.300 7.518 ( -19.081 -11.016 -6.700) 23.029 7.744 ( -3.517 -2.031 8.177) 9.130 7.957 ( 0.090 0.052 10.262) 10.262 8.179 ( -0.326 -0.188 -11.693) 11.700 8.429 ( 0.591 0.341 -4.932) 4.979 9.252 ( -3.114 -1.798 14.216) 14.664 9.255 ( 0.583 0.336 12.493) 12.512 9.793 ( -7.353 -4.245 -5.185) 9.949 10.129 ( 8.992 5.192 7.529) 12.825 10.244 ( 3.898 2.250 0.003) 4.501 10.503 ( 3.979 2.297 -0.864) 4.675 10.780 ( -2.224 -1.284 -18.464) 18.641 10.874 ( 4.218 2.435 -4.196) 6.429 11.275 ( 1.478 0.853 1.416) 2.217 11.594 ( -2.612 -1.508 -2.026) 3.633 11.833 ( 1.327 0.766 5.508) 5.717 11.871 ( 4.859 2.806 -5.021) 7.529 11.989 ( 0.587 0.339 12.227) 12.246 12.336 ( -1.013 -0.585 -11.507) 11.566 14.152 ( -3.693 -2.132 10.109) 10.972 14.454 ( -2.120 -1.224 6.866) 7.290 14.522 ( -0.682 -0.394 1.438) 1.640 14.745 ( 2.168 1.252 -12.321) 12.573 15.630 ( 2.160 1.247 19.964) 20.119 15.868 ( -12.022 -6.941 8.535) 16.296 16.288 ( -17.879 -10.322 -12.079) 23.918 16.853 ( -4.082 -2.357 -19.031) 19.605 17.348 ( -1.025 -0.592 23.427) 23.457 18.464 ( 13.668 7.891 -14.065) 21.141 20.715 ( -1.284 -0.741 1.794) 2.328 20.799 ( -0.472 -0.272 -0.990) 1.130 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -0.000 4.208 1.456) 4.453 2.573 ( -0.000 9.515 -2.558) 9.853 2.688 ( 0.000 -7.327 10.091) 12.470 2.737 ( -0.000 -4.949 10.220) 11.355 2.805 ( -0.000 -0.966 2.405) 2.592 3.022 ( -0.000 1.117 5.161) 5.280 3.285 ( -0.000 0.698 4.040) 4.100 3.352 ( -0.000 -0.977 8.923) 8.976 3.479 ( 0.000 -6.314 7.246) 9.611 3.525 ( -0.000 -0.141 3.180) 3.183 3.589 ( 0.000 -8.164 -4.182) 9.173 3.690 ( 0.000 -8.512 -0.641) 8.536 3.887 ( -0.000 3.788 2.020) 4.293 4.105 ( -0.000 13.669 -4.111) 14.274 4.182 ( 0.000 -10.018 -4.227) 10.873 4.382 ( 0.000 -0.204 -5.150) 5.154 4.453 ( 0.000 1.225 -2.134) 2.461 4.581 ( -0.000 10.345 13.278) 16.832 4.842 ( -0.000 1.480 0.052) 1.481 5.119 ( -0.000 -0.102 1.042) 1.047 5.151 ( -0.000 2.818 2.496) 3.764 5.184 ( 0.000 -1.123 -4.548) 4.684 5.344 ( -0.000 3.403 -3.458) 4.851 5.414 ( -0.000 4.059 -1.406) 4.295 5.562 ( -0.000 2.585 -3.462) 4.321 5.572 ( -0.000 2.443 1.487) 2.859 5.748 ( 0.000 -1.779 -0.936) 2.010 5.774 ( 0.000 -0.676 -0.487) 0.833 5.808 ( 0.000 -2.779 3.241) 4.269 5.837 ( -0.000 2.699 -2.238) 3.506 6.075 ( -0.000 9.180 6.285) 11.126 6.094 ( 0.000 -6.682 -7.148) 9.785 6.811 ( 0.000 -5.691 -11.783) 13.085 7.048 ( -0.000 7.624 -12.378) 14.537 7.604 ( 0.000 -11.855 12.303) 17.085 7.613 ( 0.000 -4.950 6.972) 8.551 7.881 ( -0.000 5.458 7.568) 9.331 8.234 ( 0.000 -12.749 -6.201) 14.178 8.324 ( 0.000 -5.214 -3.276) 6.157 8.458 ( -0.000 3.589 -5.177) 6.300 9.098 ( -0.000 0.315 8.424) 8.430 9.248 ( -0.000 -3.783 12.960) 13.501 9.687 ( 0.000 -4.074 6.566) 7.727 9.931 ( -0.000 14.027 9.250) 16.803 10.314 ( 0.000 0.889 -8.482) 8.529 10.489 ( 0.000 5.208 -9.396) 10.743 10.570 ( 0.000 -0.699 -4.371) 4.426 11.104 ( 0.000 -11.501 -13.549) 17.772 11.442 ( -0.000 4.805 -1.839) 5.145 11.464 ( -0.000 1.746 4.280) 4.623 11.664 ( 0.000 -1.966 -3.150) 3.713 11.797 ( -0.000 8.357 -2.617) 8.757 11.836 ( -0.000 0.006 10.810) 10.810 12.393 ( -0.000 2.228 -3.034) 3.764 14.162 ( -0.000 -1.576 9.701) 9.828 14.194 ( -0.000 3.007 7.770) 8.331 14.721 ( 0.000 -5.547 -6.590) 8.614 14.868 ( 0.000 3.342 -8.440) 9.077 15.259 ( -0.000 2.623 17.897) 18.088 16.372 ( 0.000 -15.977 18.682) 24.582 16.814 ( -0.000 5.251 17.913) 18.667 17.236 ( 0.000 -24.190 -5.263) 24.756 17.283 ( 0.000 3.671 -28.596) 28.831 18.006 ( -0.000 19.669 -6.860) 20.830 20.747 ( 0.000 -0.916 0.685) 1.144 20.803 ( -0.000 0.234 -0.189) 0.301 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -12.639 1.568 3.086) 13.104 2.588 ( 2.920 -1.513 2.512) 4.138 2.735 ( -7.056 -7.316 7.233) 12.475 2.759 ( 0.556 3.293 4.874) 5.909 2.888 ( 6.411 5.345 1.304) 8.448 3.090 ( 3.150 -3.683 -1.903) 5.207 3.249 ( 2.140 -2.956 1.734) 4.040 3.426 ( -2.498 -3.535 -2.307) 4.905 3.503 ( 3.725 -2.530 10.416) 11.348 3.535 ( -1.115 -7.940 1.979) 8.259 3.588 ( -2.855 -1.288 0.351) 3.152 3.710 ( 5.334 -1.314 12.901) 14.022 3.937 ( -2.511 -4.907 -3.659) 6.616 4.028 ( 3.802 -3.188 -1.339) 5.139 4.143 ( -3.830 7.230 -5.454) 9.833 4.221 ( -7.294 1.647 -6.857) 10.146 4.525 ( 0.184 3.546 6.887) 7.748 4.774 ( 2.076 4.272 3.684) 6.011 4.862 ( 1.126 -0.156 1.020) 1.527 5.116 ( -1.378 1.885 -4.201) 4.806 5.138 ( -0.945 1.676 -0.074) 1.926 5.261 ( 2.172 4.804 -2.166) 5.700 5.281 ( 0.582 3.574 -0.414) 3.645 5.405 ( -5.636 -1.397 -1.871) 6.101 5.441 ( -2.604 3.530 -4.075) 5.988 5.600 ( -1.399 -4.631 -5.556) 7.367 5.660 ( 1.983 3.659 -0.836) 4.245 5.772 ( 2.035 2.575 -4.530) 5.594 5.850 ( 2.676 1.820 7.867) 8.507 5.955 ( -1.418 -1.358 -3.784) 4.263 6.105 ( 15.437 -1.483 7.479) 17.217 6.290 ( 4.242 7.370 10.246) 13.315 6.577 ( -3.858 -1.578 -14.847) 15.421 6.930 ( 2.125 5.130 -17.802) 18.648 7.572 ( -6.620 -10.671 12.667) 17.836 7.747 ( 3.190 -9.028 10.952) 14.547 7.964 ( -8.217 -11.811 -3.876) 14.902 8.006 ( -3.184 2.824 6.929) 8.132 8.203 ( -1.157 -3.598 -8.711) 9.496 8.402 ( 1.378 1.614 -8.682) 8.938 9.246 ( 0.103 0.421 13.418) 13.425 9.350 ( -2.583 -3.646 12.132) 12.928 9.794 ( 8.121 -5.387 7.390) 12.231 10.095 ( -12.458 2.772 -7.806) 14.960 10.192 ( 0.776 16.017 8.873) 18.327 10.487 ( 0.878 1.142 -5.358) 5.548 10.573 ( 11.196 3.582 -7.905) 14.166 10.828 ( 0.445 -7.347 -16.144) 17.743 11.396 ( -7.069 0.281 3.559) 7.919 11.535 ( 3.154 -5.030 -1.877) 6.227 11.696 ( 6.886 2.794 1.512) 7.583 11.832 ( -0.636 9.974 -3.620) 10.630 11.974 ( 0.254 -0.160 11.279) 11.283 12.348 ( -0.143 2.340 -7.750) 8.097 14.251 ( -2.792 -1.169 10.399) 10.830 14.357 ( 4.187 1.502 9.325) 10.331 14.574 ( -1.923 -4.161 -5.981) 7.535 14.777 ( -0.801 3.416 -11.538) 12.060 15.555 ( 1.849 -0.232 24.501) 24.571 16.312 ( -14.586 -14.983 12.029) 24.124 16.737 ( -3.294 -8.043 -23.015) 24.601 16.866 ( -5.008 -18.896 -9.552) 21.757 17.365 ( 2.304 14.034 18.369) 23.232 18.093 ( 8.611 12.981 -14.475) 21.265 20.746 ( -0.673 -0.712 1.344) 1.663 20.799 ( 0.246 -0.005 -1.020) 1.049 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -19.546 -1.397 5.968) 20.484 2.535 ( -17.887 -9.814 9.801) 22.635 2.684 ( 9.345 -11.315 -0.946) 14.705 2.778 ( -0.989 -5.372 -4.440) 7.039 3.072 ( 5.503 5.812 -1.227) 8.097 3.120 ( 15.160 8.666 -2.137) 17.592 3.297 ( -6.072 -1.276 -1.286) 6.337 3.390 ( 2.367 -6.626 2.159) 7.360 3.450 ( -4.762 -0.380 4.115) 6.305 3.540 ( 0.037 2.636 -4.999) 5.651 3.646 ( 0.358 -3.249 4.600) 5.643 3.707 ( -2.128 -3.023 -5.391) 6.537 3.916 ( -5.361 -0.903 -2.990) 6.205 3.963 ( 2.646 -2.012 5.361) 6.308 4.091 ( -3.984 3.301 0.339) 5.184 4.197 ( 6.270 2.340 -0.566) 6.717 4.587 ( -15.529 -1.080 16.091) 22.388 4.828 ( 2.889 0.103 -1.874) 3.445 4.907 ( 1.018 -0.746 3.861) 4.062 5.022 ( 0.351 3.758 -14.953) 15.422 5.127 ( -0.124 -3.093 4.023) 5.076 5.221 ( 2.952 -0.034 -4.129) 5.076 5.372 ( -0.003 -1.548 -0.098) 1.551 5.375 ( 1.397 1.721 1.252) 2.546 5.447 ( 1.623 -4.824 -4.480) 6.781 5.470 ( 6.325 4.057 -0.362) 7.523 5.728 ( -1.061 5.888 -1.638) 6.203 5.777 ( 3.058 1.531 1.328) 3.669 5.929 ( -4.404 6.788 0.140) 8.092 6.061 ( 8.764 2.430 3.994) 9.933 6.294 ( -2.823 1.916 -4.345) 5.524 6.401 ( 8.747 1.182 -4.396) 9.861 6.566 ( 3.526 5.603 14.913) 16.317 6.766 ( 0.519 2.496 -16.931) 17.122 7.534 ( -4.132 -10.518 6.189) 12.884 7.571 ( -12.133 -12.442 -6.475) 18.546 7.861 ( -1.650 -4.674 12.163) 13.135 8.018 ( -1.149 -2.923 -12.876) 13.254 8.145 ( -2.148 4.392 11.059) 12.092 8.326 ( 2.630 0.660 -9.025) 9.424 9.390 ( -0.325 -0.184 7.812) 7.821 9.408 ( -1.669 -1.791 5.560) 6.075 9.854 ( -11.019 3.067 -6.207) 13.014 9.996 ( 13.099 -7.213 7.161) 16.580 10.313 ( -5.027 2.570 1.508) 5.844 10.497 ( 3.920 -4.066 -9.918) 11.413 10.593 ( 0.698 9.981 4.380) 10.923 10.768 ( 9.170 9.756 -8.515) 15.867 11.331 ( -5.680 -2.120 3.786) 7.148 11.482 ( 3.325 -9.108 -3.716) 10.384 11.850 ( -0.635 8.797 -4.492) 9.898 11.865 ( 4.985 2.148 5.010) 7.387 12.124 ( 1.434 -0.332 11.765) 11.856 12.230 ( -2.093 1.014 -10.902) 11.147 14.314 ( -4.005 -1.022 8.834) 9.753 14.461 ( 1.153 -4.059 -6.090) 7.409 14.553 ( 0.907 1.074 7.518) 7.649 14.632 ( 0.402 4.163 -8.372) 9.359 15.860 ( 0.221 -7.636 23.575) 24.782 16.017 ( -12.195 -10.464 -8.770) 18.306 16.323 ( -17.248 -5.508 -4.097) 18.564 16.588 ( 3.920 -12.782 -11.084) 17.367 17.733 ( -4.176 12.022 20.715) 24.312 18.129 ( 14.219 6.593 -17.215) 23.281 20.751 ( -0.951 -0.332 2.026) 2.262 20.783 ( 0.064 -0.427 -1.719) 1.772 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 0.000 -12.720 -3.240) 13.126 2.726 ( -0.000 8.851 -0.894) 8.896 2.844 ( 0.000 -21.323 -8.110) 22.813 2.848 ( -0.000 4.600 1.077) 4.724 2.901 ( -0.000 0.265 8.733) 8.737 2.920 ( -0.000 12.796 3.589) 13.290 3.290 ( -0.000 -1.724 6.188) 6.424 3.409 ( 0.000 -9.735 5.294) 11.082 3.441 ( -0.000 7.494 -4.005) 8.497 3.587 ( 0.000 -8.324 0.911) 8.374 3.683 ( 0.000 -9.118 9.741) 13.343 3.739 ( -0.000 -3.495 6.184) 7.104 3.840 ( 0.000 -2.307 -2.283) 3.246 4.003 ( -0.000 -0.732 2.875) 2.967 4.162 ( 0.000 0.826 -11.993) 12.021 4.180 ( -0.000 7.068 -4.545) 8.404 4.702 ( -0.000 6.604 13.739) 15.243 4.773 ( 0.000 -1.166 -5.554) 5.675 4.861 ( -0.000 0.080 1.656) 1.658 5.035 ( 0.000 0.767 -14.402) 14.422 5.169 ( -0.000 4.611 0.098) 4.612 5.216 ( 0.000 -1.484 -3.715) 4.000 5.286 ( -0.000 2.385 2.863) 3.726 5.419 ( -0.000 6.929 -3.278) 7.665 5.468 ( 0.000 -2.321 -7.329) 7.688 5.553 ( 0.000 -2.419 -0.384) 2.449 5.634 ( -0.000 -0.564 0.965) 1.118 5.758 ( -0.000 6.750 -0.179) 6.752 5.844 ( 0.000 -2.521 0.119) 2.524 6.012 ( -0.000 4.922 4.365) 6.578 6.118 ( -0.000 0.098 15.027) 15.028 6.439 ( 0.000 2.766 -11.497) 11.825 6.501 ( -0.000 5.794 17.001) 17.961 6.720 ( 0.000 5.890 -19.969) 20.819 7.649 ( 0.000 -18.894 11.079) 21.902 7.755 ( 0.000 -11.357 -1.215) 11.422 7.899 ( 0.000 -5.175 7.488) 9.102 8.069 ( 0.000 -4.833 -9.581) 10.731 8.174 ( -0.000 2.096 9.049) 9.288 8.266 ( 0.000 2.812 -11.622) 11.957 9.398 ( -0.000 -0.326 9.083) 9.089 9.438 ( 0.000 -2.426 2.884) 3.769 9.769 ( 0.000 -6.426 6.824) 9.373 10.180 ( -0.000 7.840 -8.953) 11.901 10.318 ( 0.000 2.339 -10.287) 10.549 10.436 ( -0.000 13.683 6.566) 15.176 10.503 ( -0.000 -2.298 4.714) 5.244 10.608 ( 0.000 -1.332 -7.242) 7.364 11.412 ( 0.000 -4.940 -3.166) 5.867 11.563 ( -0.000 -2.097 3.964) 4.485 11.658 ( -0.000 5.770 2.449) 6.269 11.870 ( -0.000 8.612 -4.309) 9.630 12.100 ( -0.000 -1.009 10.525) 10.574 12.258 ( 0.000 2.060 -10.494) 10.694 14.414 ( -0.000 -3.213 13.317) 13.699 14.417 ( -0.000 -0.540 3.136) 3.182 14.462 ( 0.000 -2.097 -4.807) 5.244 14.683 ( 0.000 5.069 -11.497) 12.564 15.853 ( -0.000 -5.669 27.689) 28.264 16.296 ( 0.000 -3.148 -30.931) 31.091 16.426 ( 0.000 -23.978 7.776) 25.207 16.718 ( 0.000 -11.913 -2.889) 12.259 17.659 ( -0.000 9.946 13.371) 16.664 17.958 ( -0.000 14.570 -13.450) 19.829 20.766 ( -0.000 -0.291 1.728) 1.753 20.778 ( 0.000 -0.500 -1.627) 1.702 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 0.000 0.000 -0.354) 0.354 2.460 ( 0.000 0.000 -1.750) 1.750 2.860 ( -0.000 -0.000 5.718) 5.718 2.860 ( -0.000 -0.000 5.718) 5.718 2.945 ( 0.000 0.000 1.926) 1.926 2.945 ( -0.000 0.000 1.926) 1.926 3.394 ( 0.000 -0.000 4.583) 4.583 3.394 ( -0.000 -0.000 4.583) 4.583 3.618 ( -0.000 -0.000 4.722) 4.722 3.618 ( -0.000 -0.000 4.722) 4.722 3.761 ( 0.000 -0.000 1.848) 1.848 3.761 ( -0.000 -0.000 1.848) 1.848 3.873 ( -0.000 -0.000 7.568) 7.568 3.934 ( -0.000 -0.000 7.372) 7.372 4.254 ( 0.000 0.000 -10.636) 10.636 4.254 ( 0.000 0.000 -10.636) 10.636 4.427 ( -0.000 -0.000 5.636) 5.636 4.638 ( -0.000 -0.000 9.878) 9.878 4.816 ( 0.000 0.000 -1.010) 1.010 5.043 ( 0.000 0.000 -15.041) 15.041 5.153 ( -0.000 -0.000 2.954) 2.954 5.153 ( -0.000 -0.000 2.954) 2.954 5.313 ( 0.000 0.000 -4.386) 4.386 5.313 ( 0.000 0.000 -4.386) 4.386 5.552 ( 0.000 0.000 1.502) 1.502 5.552 ( -0.000 -0.000 1.502) 1.502 5.696 ( 0.000 0.000 -6.137) 6.137 5.696 ( 0.000 0.000 -6.137) 6.137 5.856 ( -0.000 -0.000 1.795) 1.795 6.040 ( 0.000 0.000 -9.444) 9.444 6.052 ( -0.000 -0.000 15.699) 15.699 6.052 ( -0.000 -0.000 15.699) 15.699 6.733 ( 0.000 0.000 -17.680) 17.680 6.733 ( 0.000 0.000 -17.680) 17.680 7.817 ( -0.000 -0.000 12.730) 12.730 7.817 ( -0.000 -0.000 12.730) 12.730 7.969 ( -0.000 -0.000 10.988) 10.988 8.284 ( 0.000 0.000 -6.731) 6.731 8.301 ( 0.000 0.000 -9.473) 9.473 8.301 ( 0.000 0.000 -9.473) 9.473 9.240 ( -0.000 -0.000 14.008) 14.008 9.442 ( -0.000 -0.000 10.034) 10.034 9.870 ( -0.000 -0.000 9.331) 9.331 9.870 ( -0.000 -0.000 9.331) 9.331 10.250 ( 0.000 0.000 -10.429) 10.429 10.250 ( 0.000 0.000 -10.429) 10.429 10.534 ( 0.000 0.000 -1.522) 1.522 10.971 ( 0.000 0.000 -20.514) 20.514 11.469 ( -0.000 -0.000 5.165) 5.165 11.469 ( -0.000 -0.000 5.165) 5.165 11.658 ( 0.000 0.000 -4.303) 4.303 11.658 ( 0.000 0.000 -4.303) 4.303 11.973 ( -0.000 -0.000 11.248) 11.248 12.323 ( 0.000 0.000 -6.119) 6.119 14.295 ( -0.000 -0.000 10.709) 10.709 14.295 ( -0.000 -0.000 10.709) 10.709 14.696 ( 0.000 0.000 -9.713) 9.713 14.696 ( 0.000 0.000 -9.713) 9.713 15.528 ( -0.000 -0.000 28.010) 28.010 16.813 ( 0.000 0.000 -37.280) 37.280 16.899 ( -0.000 -0.000 21.088) 21.088 16.899 ( -0.000 -0.000 21.088) 21.088 17.535 ( 0.000 0.000 -11.242) 11.242 17.535 ( 0.000 0.000 -11.242) 11.242 20.763 ( -0.000 -0.000 0.716) 0.716 20.795 ( 0.000 0.000 -0.708) 0.708 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 2.858 1.650 0.798) 3.395 2.532 ( 7.828 4.520 0.132) 9.040 2.813 ( -3.642 -2.103 0.770) 4.275 2.868 ( -1.874 -1.082 0.952) 2.365 2.956 ( -3.784 -2.185 7.454) 8.640 3.029 ( 1.860 1.074 -4.227) 4.741 3.330 ( -3.937 -2.273 5.291) 6.976 3.440 ( -5.105 -2.947 -8.362) 10.231 3.558 ( 0.141 0.081 2.275) 2.280 3.616 ( 1.698 0.980 -1.887) 2.721 3.761 ( -9.029 -5.213 13.377) 16.960 3.931 ( -2.219 -1.281 9.686) 10.019 3.966 ( -1.294 -0.747 2.981) 3.334 4.021 ( -3.853 -2.224 -12.120) 12.910 4.025 ( 4.769 2.753 1.965) 5.847 4.090 ( -2.175 -1.256 -8.856) 9.205 4.613 ( 3.400 1.963 14.984) 15.489 4.754 ( 2.513 1.451 -0.702) 2.985 4.847 ( 4.525 2.613 0.145) 5.227 4.884 ( 4.257 2.458 -14.297) 15.119 5.173 ( -0.872 -0.503 2.803) 2.978 5.217 ( -1.208 -0.697 -3.724) 3.976 5.247 ( 3.597 2.077 4.278) 5.963 5.307 ( 3.253 1.878 -5.176) 6.395 5.518 ( -7.283 -4.205 4.177) 9.390 5.592 ( -1.023 -0.590 -2.996) 3.220 5.620 ( 2.204 1.273 1.844) 3.143 5.681 ( 3.325 1.920 -3.778) 5.387 5.904 ( 3.018 1.742 3.161) 4.705 5.914 ( -2.395 -1.383 -4.778) 5.521 6.233 ( 2.389 1.379 13.717) 13.991 6.370 ( 5.639 3.256 18.860) 19.952 6.403 ( -4.667 -2.695 -18.488) 19.258 6.618 ( 6.073 3.506 -19.424) 20.651 7.866 ( -8.825 -5.095 13.442) 16.868 8.022 ( -5.347 -3.087 5.808) 8.476 8.039 ( -2.118 -1.223 5.141) 5.693 8.064 ( -6.148 -3.550 -0.571) 7.122 8.113 ( -2.429 -1.402 -9.466) 9.873 8.254 ( 3.342 1.930 -10.802) 11.470 9.404 ( -0.425 -0.245 11.037) 11.048 9.479 ( -1.809 -1.045 0.052) 2.090 9.965 ( 2.685 1.550 9.337) 9.839 9.992 ( -6.770 -3.908 -9.226) 12.092 10.106 ( 5.887 3.399 10.149) 12.216 10.307 ( 11.653 6.728 -10.438) 17.030 10.547 ( -1.763 -1.018 6.390) 6.707 10.695 ( -3.333 -1.924 -16.251) 16.700 11.466 ( -4.477 -2.585 4.653) 6.955 11.603 ( 3.345 1.931 -4.649) 6.044 11.608 ( 1.833 1.059 0.867) 2.288 11.673 ( 6.440 3.718 -0.275) 7.442 12.111 ( 0.270 0.156 10.697) 10.702 12.230 ( 0.014 0.008 -9.073) 9.073 14.394 ( -2.418 -1.396 10.299) 10.671 14.471 ( 2.746 1.585 11.603) 12.028 14.531 ( -1.752 -1.011 -8.819) 9.048 14.595 ( 0.470 0.271 -12.175) 12.187 15.914 ( 0.172 0.099 32.754) 32.754 16.321 ( -4.017 -2.319 -33.417) 33.738 16.818 ( -17.517 -10.113 13.251) 24.181 17.014 ( -17.047 -9.842 -12.995) 23.587 17.432 ( 11.952 6.901 21.183) 25.282 17.691 ( 15.707 9.068 -17.293) 25.060 20.769 ( -0.394 -0.227 1.148) 1.235 20.785 ( 0.055 0.032 -1.140) 1.142 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22638 10.0 3785.683 3785.683 5174.575 0.000 -0.000 -0.000 3/22638 20.0 439.703 439.703 602.951 0.000 -0.000 -0.000 3/22638 30.0 124.453 124.453 166.144 0.000 -0.000 -0.000 3/22638 40.0 55.577 55.577 72.153 0.000 -0.000 -0.000 3/22638 50.0 32.193 32.193 40.968 0.000 -0.000 -0.000 3/22638 60.0 21.715 21.715 27.309 0.000 -0.000 -0.000 3/22638 70.0 16.083 16.083 20.097 0.000 -0.000 -0.000 3/22638 80.0 12.663 12.663 15.774 0.000 -0.000 -0.000 3/22638 90.0 10.403 10.403 12.942 0.000 -0.000 -0.000 3/22638 100.0 8.815 8.815 10.961 0.000 -0.000 -0.000 3/22638 110.0 7.645 7.645 9.509 0.000 -0.000 -0.000 3/22638 120.0 6.750 6.750 8.402 0.000 -0.000 -0.000 3/22638 130.0 6.047 6.047 7.534 0.000 -0.000 -0.000 3/22638 140.0 5.479 5.479 6.835 0.000 -0.000 -0.000 3/22638 150.0 5.012 5.012 6.261 0.000 -0.000 -0.000 3/22638 160.0 4.622 4.622 5.781 0.000 -0.000 -0.000 3/22638 170.0 4.290 4.290 5.374 0.000 -0.000 -0.000 3/22638 180.0 4.004 4.004 5.024 0.000 -0.000 -0.000 3/22638 190.0 3.756 3.756 4.720 0.000 -0.000 -0.000 3/22638 200.0 3.538 3.538 4.452 0.000 -0.000 -0.000 3/22638 210.0 3.345 3.345 4.216 0.000 -0.000 -0.000 3/22638 220.0 3.173 3.173 4.005 0.000 -0.000 -0.000 3/22638 230.0 3.019 3.019 3.815 0.000 -0.000 -0.000 3/22638 240.0 2.880 2.880 3.643 0.000 -0.000 -0.000 3/22638 250.0 2.753 2.753 3.487 0.000 -0.000 -0.000 3/22638 260.0 2.637 2.637 3.345 0.000 -0.000 -0.000 3/22638 270.0 2.532 2.532 3.214 0.000 -0.000 -0.000 3/22638 280.0 2.434 2.434 3.094 0.000 -0.000 -0.000 3/22638 290.0 2.344 2.344 2.982 0.000 -0.000 -0.000 3/22638 300.0 2.261 2.261 2.879 0.000 -0.000 -0.000 3/22638 310.0 2.183 2.183 2.783 0.000 -0.000 -0.000 3/22638 320.0 2.111 2.111 2.693 0.000 -0.000 -0.000 3/22638 330.0 2.044 2.044 2.609 0.000 -0.000 -0.000 3/22638 340.0 1.981 1.981 2.530 0.000 -0.000 -0.000 3/22638 350.0 1.922 1.922 2.456 0.000 -0.000 -0.000 3/22638 360.0 1.866 1.866 2.387 0.000 -0.000 -0.000 3/22638 370.0 1.813 1.813 2.321 0.000 -0.000 -0.000 3/22638 380.0 1.764 1.764 2.259 0.000 -0.000 -0.000 3/22638 390.0 1.717 1.717 2.200 0.000 -0.000 -0.000 3/22638 400.0 1.672 1.672 2.144 0.000 -0.000 -0.000 3/22638 410.0 1.630 1.630 2.091 0.000 -0.000 -0.000 3/22638 420.0 1.590 1.590 2.041 0.000 -0.000 -0.000 3/22638 430.0 1.552 1.552 1.993 0.000 -0.000 -0.000 3/22638 440.0 1.516 1.516 1.947 0.000 -0.000 -0.000 3/22638 450.0 1.481 1.481 1.903 0.000 -0.000 -0.000 3/22638 460.0 1.448 1.448 1.861 0.000 -0.000 -0.000 3/22638 470.0 1.417 1.417 1.822 0.000 -0.000 -0.000 3/22638 480.0 1.387 1.387 1.783 0.000 -0.000 -0.000 3/22638 490.0 1.358 1.358 1.747 0.000 -0.000 -0.000 3/22638 500.0 1.330 1.330 1.712 0.000 -0.000 -0.000 3/22638 510.0 1.303 1.303 1.678 0.000 -0.000 -0.000 3/22638 520.0 1.278 1.278 1.645 0.000 -0.000 -0.000 3/22638 530.0 1.253 1.253 1.614 0.000 -0.000 -0.000 3/22638 540.0 1.230 1.230 1.584 0.000 -0.000 -0.000 3/22638 550.0 1.207 1.207 1.555 0.000 -0.000 -0.000 3/22638 560.0 1.185 1.185 1.527 0.000 -0.000 -0.000 3/22638 570.0 1.164 1.164 1.500 0.000 -0.000 -0.000 3/22638 580.0 1.144 1.144 1.474 0.000 -0.000 -0.000 3/22638 590.0 1.124 1.124 1.449 0.000 -0.000 -0.000 3/22638 600.0 1.105 1.105 1.425 0.000 -0.000 -0.000 3/22638 610.0 1.087 1.087 1.402 0.000 -0.000 -0.000 3/22638 620.0 1.069 1.069 1.379 0.000 -0.000 -0.000 3/22638 630.0 1.052 1.052 1.357 0.000 -0.000 -0.000 3/22638 640.0 1.035 1.035 1.336 0.000 -0.000 -0.000 3/22638 650.0 1.019 1.019 1.315 0.000 -0.000 -0.000 3/22638 660.0 1.003 1.003 1.295 0.000 -0.000 -0.000 3/22638 670.0 0.988 0.988 1.276 0.000 -0.000 -0.000 3/22638 680.0 0.973 0.973 1.257 0.000 -0.000 -0.000 3/22638 690.0 0.959 0.959 1.239 0.000 -0.000 -0.000 3/22638 700.0 0.945 0.945 1.221 0.000 -0.000 -0.000 3/22638 710.0 0.932 0.932 1.204 0.000 -0.000 -0.000 3/22638 720.0 0.919 0.919 1.187 0.000 -0.000 -0.000 3/22638 730.0 0.906 0.906 1.171 0.000 -0.000 -0.000 3/22638 740.0 0.894 0.894 1.155 0.000 -0.000 -0.000 3/22638 750.0 0.882 0.882 1.140 0.000 -0.000 -0.000 3/22638 760.0 0.870 0.870 1.125 0.000 -0.000 -0.000 3/22638 770.0 0.859 0.859 1.110 0.000 -0.000 -0.000 3/22638 780.0 0.848 0.848 1.096 0.000 -0.000 -0.000 3/22638 790.0 0.837 0.837 1.082 0.000 -0.000 -0.000 3/22638 800.0 0.826 0.826 1.068 0.000 -0.000 -0.000 3/22638 810.0 0.816 0.816 1.055 0.000 -0.000 -0.000 3/22638 820.0 0.806 0.806 1.042 0.000 -0.000 -0.000 3/22638 830.0 0.796 0.796 1.030 0.000 -0.000 -0.000 3/22638 840.0 0.787 0.787 1.017 0.000 -0.000 -0.000 3/22638 850.0 0.777 0.777 1.005 0.000 -0.000 -0.000 3/22638 860.0 0.768 0.768 0.994 0.000 -0.000 -0.000 3/22638 870.0 0.759 0.759 0.982 0.000 -0.000 -0.000 3/22638 880.0 0.751 0.751 0.971 0.000 -0.000 -0.000 3/22638 890.0 0.742 0.742 0.960 0.000 -0.000 -0.000 3/22638 900.0 0.734 0.734 0.950 0.000 -0.000 -0.000 3/22638 910.0 0.726 0.726 0.939 0.000 -0.000 -0.000 3/22638 920.0 0.718 0.718 0.929 0.000 -0.000 -0.000 3/22638 930.0 0.710 0.710 0.919 0.000 -0.000 -0.000 3/22638 940.0 0.702 0.702 0.909 0.000 -0.000 -0.000 3/22638 950.0 0.695 0.695 0.900 0.000 -0.000 -0.000 3/22638 960.0 0.688 0.688 0.890 0.000 -0.000 -0.000 3/22638 970.0 0.681 0.681 0.881 0.000 -0.000 -0.000 3/22638 980.0 0.674 0.674 0.872 0.000 -0.000 -0.000 3/22638 990.0 0.667 0.667 0.863 0.000 -0.000 -0.000 3/22638 1000.0 0.660 0.660 0.855 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:34:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|