----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:23:34]------------------------- 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 4.769283629379385 2.753547187263857 3.826296449999995 b -4.769283629379375 2.753547187263857 3.826296449999995 c 0.000000000000005 -5.507094374527724 3.826296449999995 Atomic positions (fractional): *1 O 0.77753143993720 0.44338561076869 0.57816907449988 15.999 2 O 0.44338561076869 0.57816907449988 0.77753143993720 15.999 3 O 0.57816907449988 0.77753143993720 0.44338561076869 15.999 4 O 0.92183092550012 0.05661438923131 0.72246856006280 15.999 5 O 0.05661438923131 0.72246856006280 0.92183092550012 15.999 6 O 0.72246856006280 0.92183092550012 0.05661438923131 15.999 7 O 0.22246856006280 0.55661438923131 0.42183092550012 15.999 8 O 0.55661438923131 0.42183092550012 0.22246856006280 15.999 9 O 0.42183092550012 0.22246856006280 0.55661438923131 15.999 10 O 0.07816907449988 0.94338561076869 0.27753143993720 15.999 11 O 0.27753143993720 0.07816907449988 0.94338561076869 15.999 12 O 0.94338561076869 0.27753143993720 0.07816907449988 15.999 *13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *15 Sr 0.39113838024258 0.75000000000000 0.10886161975742 87.620 16 Sr 0.75000000000000 0.10886161975742 0.39113838024258 87.620 17 Sr 0.10886161975742 0.39113838024259 0.75000000000000 87.620 18 Sr 0.60886161975742 0.25000000000000 0.89113838024258 87.620 19 Sr 0.25000000000000 0.89113838024258 0.60886161975742 87.620 20 Sr 0.89113838024258 0.60886161975742 0.25000000000000 87.620 *21 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 22 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.538567258758761 0.000000000000000 0.000000000000000 b -4.769283629379380 8.260641561791582 0.000000000000000 c 0.000000000000000 0.000000000000000 11.478889349999998 Atomic positions (fractional): *1 O 0.17783606486861 0.02152630056871 0.59969537506859 15.999 > 1 2 O 0.84369023570010 0.82216393513139 0.59969537506859 15.999 > 2 3 O 0.97847369943129 0.15630976429990 0.59969537506859 15.999 > 3 4 O 0.35485963390204 0.84450273153528 0.56697129159808 15.999 > 4 5 O 0.48964309763323 0.64514036609796 0.56697129159808 15.999 > 5 6 O 0.15549726846472 0.51035690236677 0.56697129159808 15.999 > 6 7 O 0.82216393513139 0.97847369943129 0.40030462493141 15.999 > 7 8 O 0.15630976429990 0.17783606486861 0.40030462493141 15.999 > 8 9 O 0.02152630056871 0.84369023570010 0.40030462493141 15.999 > 9 10 O 0.64514036609796 0.15549726846472 0.43302870840192 15.999 > 10 11 O 0.84450273153528 0.48964309763323 0.43302870840192 15.999 > 11 12 O 0.51035690236677 0.35485963390204 0.43302870840192 15.999 > 12 13 O 0.84450273153528 0.35485963390204 0.93302870840192 15.999 > 1 14 O 0.51035690236677 0.15549726846472 0.93302870840192 15.999 > 2 15 O 0.64514036609796 0.48964309763323 0.93302870840192 15.999 > 3 16 O 0.02152630056871 0.17783606486861 0.90030462493141 15.999 > 4 17 O 0.15630976429990 0.97847369943129 0.90030462493141 15.999 > 5 18 O 0.82216393513139 0.84369023570010 0.90030462493141 15.999 > 6 19 O 0.48883060179806 0.31180703276462 0.73363795826474 15.999 > 7 20 O 0.82297643096657 0.51116939820194 0.73363795826474 15.999 > 8 21 O 0.68819296723538 0.17702356903343 0.73363795826474 15.999 > 9 22 O 0.31180703276462 0.48883060179806 0.76636204173526 15.999 > 10 23 O 0.51116939820194 0.82297643096657 0.76636204173526 15.999 > 11 24 O 0.17702356903343 0.68819296723538 0.76636204173526 15.999 > 12 25 O 0.51116939820194 0.68819296723538 0.26636204173526 15.999 > 1 26 O 0.17702356903343 0.48883060179806 0.26636204173526 15.999 > 2 27 O 0.31180703276462 0.82297643096657 0.26636204173526 15.999 > 3 28 O 0.68819296723538 0.51116939820194 0.23363795826474 15.999 > 4 29 O 0.82297643096657 0.31180703276462 0.23363795826474 15.999 > 5 30 O 0.48883060179806 0.17702356903343 0.23363795826474 15.999 > 6 31 O 0.15549726846472 0.64514036609796 0.06697129159808 15.999 > 7 32 O 0.48964309763323 0.84450273153528 0.06697129159808 15.999 > 8 33 O 0.35485963390204 0.51035690236677 0.06697129159808 15.999 > 9 34 O 0.97847369943129 0.82216393513139 0.09969537506859 15.999 > 10 35 O 0.17783606486861 0.15630976429990 0.09969537506859 15.999 > 11 36 O 0.84369023570010 0.02152630056871 0.09969537506859 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Sr 0.97447171357592 0.30780504690925 0.41666666666667 87.620 > 15 44 Sr 0.33333333333333 0.02552828642408 0.41666666666667 87.620 > 16 45 Sr 0.69219495309075 0.66666666666667 0.41666666666667 87.620 > 17 46 Sr 0.02552828642408 0.69219495309075 0.58333333333333 87.620 > 18 47 Sr 0.66666666666667 0.97447171357592 0.58333333333333 87.620 > 19 48 Sr 0.30780504690925 0.33333333333333 0.58333333333333 87.620 > 20 49 Sr 0.64113838024258 0.64113838024258 0.75000000000000 87.620 > 15 50 Sr 0.00000000000000 0.35886161975742 0.75000000000000 87.620 > 16 51 Sr 0.35886161975742 0.00000000000000 0.75000000000000 87.620 > 17 52 Sr 0.69219495309075 0.02552828642408 0.91666666666667 87.620 > 18 53 Sr 0.33333333333333 0.30780504690925 0.91666666666667 87.620 > 19 54 Sr 0.97447171357592 0.66666666666667 0.91666666666667 87.620 > 20 55 Sr 0.30780504690925 0.97447171357592 0.08333333333333 87.620 > 15 56 Sr 0.66666666666667 0.69219495309075 0.08333333333333 87.620 > 16 57 Sr 0.02552828642408 0.33333333333333 0.08333333333333 87.620 > 17 58 Sr 0.35886161975742 0.35886161975742 0.25000000000000 87.620 > 18 59 Sr 0.00000000000000 0.64113838024258 0.25000000000000 87.620 > 19 60 Sr 0.64113838024258 0.00000000000000 0.25000000000000 87.620 > 20 *61 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 21 62 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 22 63 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 21 64 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 22 65 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 21 66 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.538567258758761 0.000000000000000 0.000000000000000 b -4.769283629379380 8.260641561791582 0.000000000000000 c 0.000000000000000 0.000000000000000 11.478889349999998 Atomic positions (fractional): *1 O 0.17783606486861 0.02152630056871 0.59969537506859 15.999 > 1 2 O 0.84369023570010 0.82216393513139 0.59969537506859 15.999 > 2 3 O 0.97847369943129 0.15630976429990 0.59969537506859 15.999 > 3 4 O 0.35485963390204 0.84450273153528 0.56697129159808 15.999 > 4 5 O 0.48964309763323 0.64514036609796 0.56697129159808 15.999 > 5 6 O 0.15549726846472 0.51035690236677 0.56697129159808 15.999 > 6 7 O 0.82216393513139 0.97847369943129 0.40030462493141 15.999 > 7 8 O 0.15630976429990 0.17783606486861 0.40030462493141 15.999 > 8 9 O 0.02152630056871 0.84369023570010 0.40030462493141 15.999 > 9 10 O 0.64514036609796 0.15549726846472 0.43302870840192 15.999 > 10 11 O 0.84450273153528 0.48964309763323 0.43302870840192 15.999 > 11 12 O 0.51035690236677 0.35485963390204 0.43302870840192 15.999 > 12 13 O 0.84450273153528 0.35485963390204 0.93302870840192 15.999 > 1 14 O 0.51035690236677 0.15549726846472 0.93302870840192 15.999 > 2 15 O 0.64514036609796 0.48964309763323 0.93302870840192 15.999 > 3 16 O 0.02152630056871 0.17783606486861 0.90030462493141 15.999 > 4 17 O 0.15630976429990 0.97847369943129 0.90030462493141 15.999 > 5 18 O 0.82216393513139 0.84369023570010 0.90030462493141 15.999 > 6 19 O 0.48883060179806 0.31180703276462 0.73363795826474 15.999 > 7 20 O 0.82297643096657 0.51116939820194 0.73363795826474 15.999 > 8 21 O 0.68819296723538 0.17702356903343 0.73363795826474 15.999 > 9 22 O 0.31180703276462 0.48883060179806 0.76636204173526 15.999 > 10 23 O 0.51116939820194 0.82297643096657 0.76636204173526 15.999 > 11 24 O 0.17702356903343 0.68819296723538 0.76636204173526 15.999 > 12 25 O 0.51116939820194 0.68819296723538 0.26636204173526 15.999 > 1 26 O 0.17702356903343 0.48883060179806 0.26636204173526 15.999 > 2 27 O 0.31180703276462 0.82297643096657 0.26636204173526 15.999 > 3 28 O 0.68819296723538 0.51116939820194 0.23363795826474 15.999 > 4 29 O 0.82297643096657 0.31180703276462 0.23363795826474 15.999 > 5 30 O 0.48883060179806 0.17702356903343 0.23363795826474 15.999 > 6 31 O 0.15549726846472 0.64514036609796 0.06697129159808 15.999 > 7 32 O 0.48964309763323 0.84450273153528 0.06697129159808 15.999 > 8 33 O 0.35485963390204 0.51035690236677 0.06697129159808 15.999 > 9 34 O 0.97847369943129 0.82216393513139 0.09969537506859 15.999 > 10 35 O 0.17783606486861 0.15630976429990 0.09969537506859 15.999 > 11 36 O 0.84369023570010 0.02152630056871 0.09969537506859 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Sr 0.97447171357592 0.30780504690925 0.41666666666667 87.620 > 15 44 Sr 0.33333333333333 0.02552828642408 0.41666666666667 87.620 > 16 45 Sr 0.69219495309075 0.66666666666667 0.41666666666667 87.620 > 17 46 Sr 0.02552828642408 0.69219495309075 0.58333333333333 87.620 > 18 47 Sr 0.66666666666667 0.97447171357592 0.58333333333333 87.620 > 19 48 Sr 0.30780504690925 0.33333333333333 0.58333333333333 87.620 > 20 49 Sr 0.64113838024258 0.64113838024258 0.75000000000000 87.620 > 15 50 Sr 0.00000000000000 0.35886161975742 0.75000000000000 87.620 > 16 51 Sr 0.35886161975742 0.00000000000000 0.75000000000000 87.620 > 17 52 Sr 0.69219495309075 0.02552828642408 0.91666666666667 87.620 > 18 53 Sr 0.33333333333333 0.30780504690925 0.91666666666667 87.620 > 19 54 Sr 0.97447171357592 0.66666666666667 0.91666666666667 87.620 > 20 55 Sr 0.30780504690925 0.97447171357592 0.08333333333333 87.620 > 15 56 Sr 0.66666666666667 0.69219495309075 0.08333333333333 87.620 > 16 57 Sr 0.02552828642408 0.33333333333333 0.08333333333333 87.620 > 17 58 Sr 0.35886161975742 0.35886161975742 0.25000000000000 87.620 > 18 59 Sr 0.00000000000000 0.64113838024258 0.25000000000000 87.620 > 19 60 Sr 0.64113838024258 0.00000000000000 0.25000000000000 87.620 > 20 *61 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 21 62 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 22 63 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 21 64 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 22 65 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 21 66 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 435.3518864 0.0000000 0.0000000 0.0000000 435.3518864 0.0000000 0.0000000 0.0000000 1325.4041404 -------------------------- Born effective charges -------------------------- 1 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 2 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 3 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 4 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 5 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 6 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 7 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 8 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 9 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 10 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 11 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 12 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 13 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 14 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 15 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 16 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 17 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 18 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 19 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 20 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 21 Ru 5.5647636 5.9780745 0.0000000 -5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 22 Ru 5.5647636 -5.9780745 0.0000000 5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 ---------------------------------------------------------------------------- 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: 293 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): 0.003 Solver_block: 100 / 240 - Time: 0.299 Solver_block: 200 / 240 - Time: 0.316 Solver_block: 240 / 240 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.769 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 293 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 21:23:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:23:42]------------------------- 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 4.769283629379385 2.753547187263857 3.826296449999995 b -4.769283629379375 2.753547187263857 3.826296449999995 c 0.000000000000005 -5.507094374527724 3.826296449999995 Atomic positions (fractional): 1 O 0.77753143993720 0.44338561076869 0.57816907449988 15.999 2 O 0.44338561076869 0.57816907449988 0.77753143993720 15.999 3 O 0.57816907449988 0.77753143993720 0.44338561076869 15.999 4 O 0.92183092550012 0.05661438923131 0.72246856006280 15.999 5 O 0.05661438923131 0.72246856006280 0.92183092550012 15.999 6 O 0.72246856006280 0.92183092550012 0.05661438923131 15.999 7 O 0.22246856006280 0.55661438923131 0.42183092550012 15.999 8 O 0.55661438923131 0.42183092550012 0.22246856006280 15.999 9 O 0.42183092550012 0.22246856006280 0.55661438923131 15.999 10 O 0.07816907449988 0.94338561076869 0.27753143993720 15.999 11 O 0.27753143993720 0.07816907449988 0.94338561076869 15.999 12 O 0.94338561076869 0.27753143993720 0.07816907449988 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Sr 0.39113838024258 0.75000000000000 0.10886161975742 87.620 16 Sr 0.75000000000000 0.10886161975742 0.39113838024258 87.620 17 Sr 0.10886161975742 0.39113838024259 0.75000000000000 87.620 18 Sr 0.60886161975742 0.25000000000000 0.89113838024258 87.620 19 Sr 0.25000000000000 0.89113838024258 0.60886161975742 87.620 20 Sr 0.89113838024258 0.60886161975742 0.25000000000000 87.620 21 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 22 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.538567258758761 0.000000000000000 0.000000000000000 b -4.769283629379380 8.260641561791582 0.000000000000000 c 0.000000000000000 0.000000000000000 11.478889349999998 Atomic positions (fractional): 1 O 0.17783606486861 0.02152630056871 0.59969537506859 15.999 > 1 2 O 0.84369023570010 0.82216393513139 0.59969537506859 15.999 > 2 3 O 0.97847369943129 0.15630976429990 0.59969537506859 15.999 > 3 4 O 0.35485963390204 0.84450273153528 0.56697129159808 15.999 > 4 5 O 0.48964309763323 0.64514036609796 0.56697129159808 15.999 > 5 6 O 0.15549726846472 0.51035690236677 0.56697129159808 15.999 > 6 7 O 0.82216393513139 0.97847369943129 0.40030462493141 15.999 > 7 8 O 0.15630976429990 0.17783606486861 0.40030462493141 15.999 > 8 9 O 0.02152630056871 0.84369023570010 0.40030462493141 15.999 > 9 10 O 0.64514036609796 0.15549726846472 0.43302870840192 15.999 > 10 11 O 0.84450273153528 0.48964309763323 0.43302870840192 15.999 > 11 12 O 0.51035690236677 0.35485963390204 0.43302870840192 15.999 > 12 13 O 0.84450273153528 0.35485963390204 0.93302870840192 15.999 > 1 14 O 0.51035690236677 0.15549726846472 0.93302870840192 15.999 > 2 15 O 0.64514036609796 0.48964309763323 0.93302870840192 15.999 > 3 16 O 0.02152630056871 0.17783606486861 0.90030462493141 15.999 > 4 17 O 0.15630976429990 0.97847369943129 0.90030462493141 15.999 > 5 18 O 0.82216393513139 0.84369023570010 0.90030462493141 15.999 > 6 19 O 0.48883060179806 0.31180703276462 0.73363795826474 15.999 > 7 20 O 0.82297643096657 0.51116939820194 0.73363795826474 15.999 > 8 21 O 0.68819296723538 0.17702356903343 0.73363795826474 15.999 > 9 22 O 0.31180703276462 0.48883060179806 0.76636204173526 15.999 > 10 23 O 0.51116939820194 0.82297643096657 0.76636204173526 15.999 > 11 24 O 0.17702356903343 0.68819296723538 0.76636204173526 15.999 > 12 25 O 0.51116939820194 0.68819296723538 0.26636204173526 15.999 > 1 26 O 0.17702356903343 0.48883060179806 0.26636204173526 15.999 > 2 27 O 0.31180703276462 0.82297643096657 0.26636204173526 15.999 > 3 28 O 0.68819296723538 0.51116939820194 0.23363795826474 15.999 > 4 29 O 0.82297643096657 0.31180703276462 0.23363795826474 15.999 > 5 30 O 0.48883060179806 0.17702356903343 0.23363795826474 15.999 > 6 31 O 0.15549726846472 0.64514036609796 0.06697129159808 15.999 > 7 32 O 0.48964309763323 0.84450273153528 0.06697129159808 15.999 > 8 33 O 0.35485963390204 0.51035690236677 0.06697129159808 15.999 > 9 34 O 0.97847369943129 0.82216393513139 0.09969537506859 15.999 > 10 35 O 0.17783606486861 0.15630976429990 0.09969537506859 15.999 > 11 36 O 0.84369023570010 0.02152630056871 0.09969537506859 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Sr 0.97447171357592 0.30780504690925 0.41666666666667 87.620 > 43 44 Sr 0.33333333333333 0.02552828642408 0.41666666666667 87.620 > 44 45 Sr 0.69219495309075 0.66666666666667 0.41666666666667 87.620 > 45 46 Sr 0.02552828642408 0.69219495309075 0.58333333333333 87.620 > 46 47 Sr 0.66666666666667 0.97447171357592 0.58333333333333 87.620 > 47 48 Sr 0.30780504690925 0.33333333333333 0.58333333333333 87.620 > 48 49 Sr 0.64113838024258 0.64113838024258 0.75000000000000 87.620 > 43 50 Sr 0.00000000000000 0.35886161975742 0.75000000000000 87.620 > 44 51 Sr 0.35886161975742 0.00000000000000 0.75000000000000 87.620 > 45 52 Sr 0.69219495309075 0.02552828642408 0.91666666666667 87.620 > 46 53 Sr 0.33333333333333 0.30780504690925 0.91666666666667 87.620 > 47 54 Sr 0.97447171357592 0.66666666666667 0.91666666666667 87.620 > 48 55 Sr 0.30780504690925 0.97447171357592 0.08333333333333 87.620 > 43 56 Sr 0.66666666666667 0.69219495309075 0.08333333333333 87.620 > 44 57 Sr 0.02552828642408 0.33333333333333 0.08333333333333 87.620 > 45 58 Sr 0.35886161975742 0.35886161975742 0.25000000000000 87.620 > 46 59 Sr 0.00000000000000 0.64113838024258 0.25000000000000 87.620 > 47 60 Sr 0.64113838024258 0.00000000000000 0.25000000000000 87.620 > 48 61 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 61 62 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 62 63 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 61 64 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 62 65 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 61 66 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 435.3518864 0.0000000 0.0000000 0.0000000 435.3518864 0.0000000 0.0000000 0.0000000 1325.4041404 -------------------------- Born effective charges -------------------------- 1 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 2 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 3 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 4 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 5 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 6 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 7 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 8 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 9 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 10 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 11 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 12 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 13 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 14 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 15 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 16 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 17 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 18 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 19 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 20 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 21 Ru 5.5647636 5.9780745 0.0000000 -5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 22 Ru 5.5647636 -5.9780745 0.0000000 5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 ---------------------------------------------------------------------------- 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 (zyy) 0.00000000 (zyy) 0.00000000 (zyy) 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 21:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:23:48]------------------------- 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 4.769283629379385 2.753547187263857 3.826296449999995 b -4.769283629379375 2.753547187263857 3.826296449999995 c 0.000000000000005 -5.507094374527724 3.826296449999995 Atomic positions (fractional): 1 O 0.77753143993720 0.44338561076869 0.57816907449988 15.999 2 O 0.44338561076869 0.57816907449988 0.77753143993720 15.999 3 O 0.57816907449988 0.77753143993720 0.44338561076869 15.999 4 O 0.92183092550012 0.05661438923131 0.72246856006280 15.999 5 O 0.05661438923131 0.72246856006280 0.92183092550012 15.999 6 O 0.72246856006280 0.92183092550012 0.05661438923131 15.999 7 O 0.22246856006280 0.55661438923131 0.42183092550012 15.999 8 O 0.55661438923131 0.42183092550012 0.22246856006280 15.999 9 O 0.42183092550012 0.22246856006280 0.55661438923131 15.999 10 O 0.07816907449988 0.94338561076869 0.27753143993720 15.999 11 O 0.27753143993720 0.07816907449988 0.94338561076869 15.999 12 O 0.94338561076869 0.27753143993720 0.07816907449988 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Sr 0.39113838024258 0.75000000000000 0.10886161975742 87.620 16 Sr 0.75000000000000 0.10886161975742 0.39113838024258 87.620 17 Sr 0.10886161975742 0.39113838024259 0.75000000000000 87.620 18 Sr 0.60886161975742 0.25000000000000 0.89113838024258 87.620 19 Sr 0.25000000000000 0.89113838024258 0.60886161975742 87.620 20 Sr 0.89113838024258 0.60886161975742 0.25000000000000 87.620 21 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 22 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.538567258758761 0.000000000000000 0.000000000000000 b -4.769283629379380 8.260641561791582 0.000000000000000 c 0.000000000000000 0.000000000000000 11.478889349999998 Atomic positions (fractional): 1 O 0.17783606486861 0.02152630056871 0.59969537506859 15.999 > 1 2 O 0.84369023570010 0.82216393513139 0.59969537506859 15.999 > 2 3 O 0.97847369943129 0.15630976429990 0.59969537506859 15.999 > 3 4 O 0.35485963390204 0.84450273153528 0.56697129159808 15.999 > 4 5 O 0.48964309763323 0.64514036609796 0.56697129159808 15.999 > 5 6 O 0.15549726846472 0.51035690236677 0.56697129159808 15.999 > 6 7 O 0.82216393513139 0.97847369943129 0.40030462493141 15.999 > 7 8 O 0.15630976429990 0.17783606486861 0.40030462493141 15.999 > 8 9 O 0.02152630056871 0.84369023570010 0.40030462493141 15.999 > 9 10 O 0.64514036609796 0.15549726846472 0.43302870840192 15.999 > 10 11 O 0.84450273153528 0.48964309763323 0.43302870840192 15.999 > 11 12 O 0.51035690236677 0.35485963390204 0.43302870840192 15.999 > 12 13 O 0.84450273153528 0.35485963390204 0.93302870840192 15.999 > 1 14 O 0.51035690236677 0.15549726846472 0.93302870840192 15.999 > 2 15 O 0.64514036609796 0.48964309763323 0.93302870840192 15.999 > 3 16 O 0.02152630056871 0.17783606486861 0.90030462493141 15.999 > 4 17 O 0.15630976429990 0.97847369943129 0.90030462493141 15.999 > 5 18 O 0.82216393513139 0.84369023570010 0.90030462493141 15.999 > 6 19 O 0.48883060179806 0.31180703276462 0.73363795826474 15.999 > 7 20 O 0.82297643096657 0.51116939820194 0.73363795826474 15.999 > 8 21 O 0.68819296723538 0.17702356903343 0.73363795826474 15.999 > 9 22 O 0.31180703276462 0.48883060179806 0.76636204173526 15.999 > 10 23 O 0.51116939820194 0.82297643096657 0.76636204173526 15.999 > 11 24 O 0.17702356903343 0.68819296723538 0.76636204173526 15.999 > 12 25 O 0.51116939820194 0.68819296723538 0.26636204173526 15.999 > 1 26 O 0.17702356903343 0.48883060179806 0.26636204173526 15.999 > 2 27 O 0.31180703276462 0.82297643096657 0.26636204173526 15.999 > 3 28 O 0.68819296723538 0.51116939820194 0.23363795826474 15.999 > 4 29 O 0.82297643096657 0.31180703276462 0.23363795826474 15.999 > 5 30 O 0.48883060179806 0.17702356903343 0.23363795826474 15.999 > 6 31 O 0.15549726846472 0.64514036609796 0.06697129159808 15.999 > 7 32 O 0.48964309763323 0.84450273153528 0.06697129159808 15.999 > 8 33 O 0.35485963390204 0.51035690236677 0.06697129159808 15.999 > 9 34 O 0.97847369943129 0.82216393513139 0.09969537506859 15.999 > 10 35 O 0.17783606486861 0.15630976429990 0.09969537506859 15.999 > 11 36 O 0.84369023570010 0.02152630056871 0.09969537506859 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Sr 0.97447171357592 0.30780504690925 0.41666666666667 87.620 > 43 44 Sr 0.33333333333333 0.02552828642408 0.41666666666667 87.620 > 44 45 Sr 0.69219495309075 0.66666666666667 0.41666666666667 87.620 > 45 46 Sr 0.02552828642408 0.69219495309075 0.58333333333333 87.620 > 46 47 Sr 0.66666666666667 0.97447171357592 0.58333333333333 87.620 > 47 48 Sr 0.30780504690925 0.33333333333333 0.58333333333333 87.620 > 48 49 Sr 0.64113838024258 0.64113838024258 0.75000000000000 87.620 > 43 50 Sr 0.00000000000000 0.35886161975742 0.75000000000000 87.620 > 44 51 Sr 0.35886161975742 0.00000000000000 0.75000000000000 87.620 > 45 52 Sr 0.69219495309075 0.02552828642408 0.91666666666667 87.620 > 46 53 Sr 0.33333333333333 0.30780504690925 0.91666666666667 87.620 > 47 54 Sr 0.97447171357592 0.66666666666667 0.91666666666667 87.620 > 48 55 Sr 0.30780504690925 0.97447171357592 0.08333333333333 87.620 > 43 56 Sr 0.66666666666667 0.69219495309075 0.08333333333333 87.620 > 44 57 Sr 0.02552828642408 0.33333333333333 0.08333333333333 87.620 > 45 58 Sr 0.35886161975742 0.35886161975742 0.25000000000000 87.620 > 46 59 Sr 0.00000000000000 0.64113838024258 0.25000000000000 87.620 > 47 60 Sr 0.64113838024258 0.00000000000000 0.25000000000000 87.620 > 48 61 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 61 62 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 62 63 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 61 64 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 62 65 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 61 66 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 435.3518864 0.0000000 0.0000000 0.0000000 435.3518864 0.0000000 0.0000000 0.0000000 1325.4041404 -------------------------- Born effective charges -------------------------- 1 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 2 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 3 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 4 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 5 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 6 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 7 O -2.6096151 -0.3268030 -0.1359333 -0.7669293 -2.4026566 0.5165136 0.4233594 0.0841151 -2.8144086 8 O -1.9807963 0.4038806 0.5152806 -0.0362457 -3.0314754 -0.1405351 -0.1388339 -0.4086976 -2.8144086 9 O -2.9279962 0.5831118 -0.3793473 0.1429855 -2.0842755 -0.3759785 -0.2845255 0.3245825 -2.8144086 10 O -1.9807963 -0.4038806 -0.5152806 0.0362457 -3.0314754 -0.1405351 0.1388339 -0.4086976 -2.8144086 11 O -2.9279962 -0.5831118 0.3793473 -0.1429855 -2.0842755 -0.3759785 0.2845255 0.3245825 -2.8144086 12 O -2.6096151 0.3268030 0.1359333 0.7669293 -2.4026566 0.5165136 -0.4233594 0.0841151 -2.8144086 13 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 14 Na 0.8336834 -0.0000000 0.0000000 0.0000000 0.8336834 0.0000000 -0.0000000 -0.0000000 1.8970537 15 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 16 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 17 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 18 Sr 2.9139125 -0.0596804 1.0016992 -0.0596804 2.8449995 -0.5783313 0.1423906 -0.0822092 3.0540307 19 Sr 2.9139125 0.0596804 -1.0016992 0.0596804 2.8449995 -0.5783313 -0.1423906 -0.0822092 3.0540307 20 Sr 2.8105430 -0.0000000 -0.0000000 0.0000000 2.9483691 1.1566626 -0.0000000 0.1644184 3.0540307 21 Ru 5.5647636 5.9780745 0.0000000 -5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 22 Ru 5.5647636 -5.9780745 0.0000000 5.9780745 5.5647636 0.0000000 -0.0000000 -0.0000000 5.8273055 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy) 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: 0.62, Number of G-points: 299, Lambda: 1.75 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 4.07e-04 4.07e-04 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 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 6.060 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 9.201 ( 0.000 0.000 0.000) 0.000 9.233 ( 0.000 0.000 0.000) 0.000 9.233 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 11.599 ( 0.000 0.000 0.000) 0.000 11.599 ( 0.000 0.000 0.000) 0.000 11.812 ( 0.000 0.000 0.000) 0.000 11.833 ( 0.000 0.000 0.000) 0.000 11.923 ( 0.000 0.000 0.000) 0.000 11.923 ( 0.000 0.000 0.000) 0.000 12.380 ( 0.000 0.000 0.000) 0.000 13.138 ( 0.000 0.000 0.000) 0.000 13.664 ( 0.000 0.000 0.000) 0.000 13.664 ( 0.000 0.000 0.000) 0.000 14.411 ( 0.000 0.000 0.000) 0.000 14.411 ( 0.000 0.000 0.000) 0.000 14.776 ( 0.000 0.000 0.000) 0.000 15.623 ( 0.000 0.000 0.000) 0.000 15.790 ( 0.000 0.000 0.000) 0.000 15.790 ( 0.000 0.000 0.000) 0.000 15.940 ( 0.000 0.000 0.000) 0.000 16.262 ( 0.000 0.000 0.000) 0.000 16.262 ( 0.000 0.000 0.000) 0.000 18.863 ( 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 23.047 13.306 19.187) 32.808 0.739 ( 26.180 15.115 16.197) 34.296 1.192 ( 38.643 22.310 31.196) 54.445 3.215 ( -3.831 -2.212 -6.346) 7.735 3.310 ( 2.523 1.457 -0.303) 2.929 3.418 ( 1.269 0.732 -4.438) 4.674 3.488 ( -9.659 -5.577 -5.045) 12.241 3.544 ( -4.306 -2.486 4.117) 6.456 3.617 ( -5.390 -3.112 -5.897) 8.574 3.690 ( 2.940 1.697 -5.665) 6.605 3.802 ( 0.402 0.232 -0.028) 0.464 3.822 ( 1.277 0.737 4.163) 4.416 4.020 ( 2.800 1.617 8.603) 9.190 4.077 ( 6.255 3.611 6.656) 9.821 4.221 ( 7.304 4.217 -1.795) 8.623 4.801 ( -4.529 -2.615 -0.805) 5.291 4.807 ( -4.510 -2.604 -0.210) 5.212 4.995 ( -1.921 -1.109 -1.785) 2.847 5.070 ( -2.914 -1.682 4.838) 5.893 5.299 ( 2.986 1.724 -4.647) 5.786 5.363 ( 5.847 3.376 -0.323) 6.760 5.488 ( -4.610 -2.662 -5.491) 7.648 5.651 ( 1.289 0.744 1.380) 2.030 5.666 ( 2.580 1.489 -2.014) 3.596 5.909 ( -1.492 -0.862 -2.504) 3.039 5.938 ( -0.324 -0.187 -1.505) 1.551 6.076 ( 2.775 1.602 -1.800) 3.675 6.294 ( -3.212 -1.855 -2.261) 4.344 6.330 ( -0.986 -0.569 -0.477) 1.234 6.752 ( -6.036 -3.485 -0.732) 7.008 7.431 ( -2.013 -1.162 4.333) 4.917 7.444 ( -2.409 -1.391 7.056) 7.585 7.844 ( 0.009 0.005 -5.814) 5.814 7.862 ( 1.951 1.126 -6.258) 6.651 8.448 ( 0.202 0.117 10.951) 10.953 8.576 ( 3.157 1.822 1.261) 3.857 9.183 ( -2.327 -1.343 0.455) 2.725 9.300 ( 2.345 1.354 6.565) 7.101 9.312 ( 2.135 1.232 1.159) 2.724 9.359 ( 3.229 1.864 -0.190) 3.733 10.090 ( -1.756 -1.014 -2.760) 3.424 10.128 ( -0.094 -0.054 0.776) 0.784 10.805 ( -1.633 -0.943 -7.768) 7.994 10.860 ( -0.550 -0.317 -4.666) 4.709 10.998 ( 0.245 0.141 4.139) 4.148 11.011 ( 0.674 0.389 4.412) 4.480 11.570 ( -1.396 -0.806 -1.707) 2.348 11.624 ( 0.934 0.539 -0.239) 1.104 11.753 ( -3.024 -1.746 -0.908) 3.608 11.850 ( -0.703 -0.406 -2.184) 2.330 11.897 ( 1.635 0.944 -3.148) 3.671 11.964 ( 4.834 2.791 -2.969) 6.322 12.396 ( -0.650 -0.375 3.752) 3.826 13.064 ( -4.218 -2.435 -4.267) 6.475 13.676 ( -5.938 -3.428 10.923) 12.896 13.778 ( 4.723 2.727 9.146) 10.648 14.277 ( -5.447 -3.145 -9.488) 11.383 14.484 ( 4.827 2.787 2.828) 6.250 14.891 ( 8.402 4.851 3.364) 10.268 15.488 ( -8.251 -4.764 -5.451) 10.977 15.693 ( 1.465 0.846 -16.553) 16.639 15.696 ( -0.518 -0.299 3.063) 3.121 16.043 ( 5.993 3.460 -6.756) 9.672 16.266 ( -5.235 -3.022 7.333) 9.503 16.608 ( 15.693 9.061 20.719) 27.526 18.797 ( -3.842 -2.218 -4.474) 6.301 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 20.640 11.916 17.806) 29.750 1.436 ( 24.228 13.988 14.564) 31.540 2.279 ( 33.503 19.343 25.096) 46.112 2.950 ( -9.559 -5.519 -11.814) 16.168 3.093 ( -15.215 -8.784 -7.754) 19.203 3.414 ( -1.534 -0.886 0.516) 1.845 3.421 ( -2.471 -1.427 -3.692) 4.666 3.487 ( 2.540 1.467 2.128) 3.624 3.560 ( 6.009 3.469 1.706) 7.145 3.744 ( 3.223 1.861 0.623) 3.773 3.863 ( 4.627 2.671 -1.449) 5.536 3.923 ( 3.159 1.824 4.863) 6.079 4.112 ( -0.987 -0.570 3.395) 3.581 4.260 ( -0.990 -0.572 -3.385) 3.573 4.266 ( 6.014 3.472 3.764) 7.899 4.669 ( -8.877 -5.125 -0.227) 10.253 4.678 ( -5.236 -3.023 -1.823) 6.315 4.892 ( -6.680 -3.857 -4.896) 9.136 5.070 ( -5.464 -3.155 8.591) 10.659 5.164 ( -1.073 -0.619 -15.416) 15.466 5.474 ( 6.722 3.881 0.631) 7.787 5.487 ( 5.236 3.023 1.105) 6.146 5.685 ( 1.513 0.874 -1.709) 2.444 5.736 ( 5.115 2.953 2.219) 6.309 5.838 ( -1.561 -0.901 -3.150) 3.629 5.898 ( -1.486 -0.858 -1.884) 2.548 6.133 ( 5.468 3.157 -2.193) 6.684 6.166 ( -6.099 -3.521 -2.934) 7.630 6.278 ( -2.581 -1.490 -2.463) 3.867 6.588 ( -9.098 -5.253 -0.045) 10.506 7.457 ( -2.969 -1.714 8.076) 8.774 7.506 ( -3.701 -2.137 12.517) 13.226 7.748 ( 0.474 0.273 -9.820) 9.835 7.805 ( 3.202 1.849 -11.011) 11.615 8.631 ( 0.148 0.086 16.821) 16.822 8.675 ( 4.940 2.852 1.332) 5.858 9.108 ( -5.442 -3.142 -0.005) 6.284 9.237 ( 0.131 0.076 -10.352) 10.353 9.469 ( 3.549 2.049 10.145) 10.941 9.578 ( 7.461 4.308 10.096) 13.272 9.995 ( -2.456 -1.418 -5.449) 6.143 10.135 ( 0.164 0.095 -0.881) 0.901 10.685 ( -0.949 -0.548 -6.244) 6.340 10.782 ( -2.294 -1.325 -3.126) 4.097 11.053 ( 1.135 0.655 2.271) 2.622 11.073 ( 1.138 0.657 2.439) 2.771 11.521 ( -0.785 -0.453 -2.368) 2.536 11.564 ( -4.988 -2.880 -0.385) 5.772 11.737 ( 1.567 0.905 -1.431) 2.307 11.772 ( -1.282 -0.740 -3.566) 3.861 11.936 ( 2.749 1.587 -0.051) 3.175 12.023 ( 4.879 2.817 -3.879) 6.840 12.451 ( -0.275 -0.159 6.723) 6.731 12.887 ( -5.508 -3.180 -7.372) 9.737 13.687 ( -8.327 -4.808 13.837) 16.850 13.925 ( 2.563 1.480 -11.497) 11.872 14.171 ( -0.034 -0.020 17.152) 17.152 14.652 ( 7.675 4.431 3.367) 9.481 15.100 ( 5.520 3.187 -1.581) 6.567 15.274 ( -7.018 -4.052 -4.906) 9.473 15.518 ( 5.742 3.315 -15.094) 16.486 15.782 ( 3.814 2.202 4.251) 6.121 16.030 ( 2.123 1.226 -8.198) 8.557 16.224 ( -8.724 -5.037 7.834) 12.761 17.219 ( 17.902 10.336 20.563) 29.157 18.598 ( -7.812 -4.511 -8.940) 12.701 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 16.722 9.655 15.789) 24.943 2.052 ( 19.937 11.511 11.252) 25.624 2.524 ( -11.223 -6.480 -13.963) 19.050 2.644 ( -18.295 -10.563 -9.215) 23.048 3.121 ( 19.021 10.982 11.490) 24.787 3.327 ( -2.298 -1.327 -2.311) 3.519 3.423 ( 1.749 1.010 5.309) 5.680 3.568 ( -1.123 -0.648 1.261) 1.809 3.756 ( 4.259 2.459 2.365) 5.457 3.837 ( 9.365 5.407 3.083) 11.245 3.847 ( -3.018 -1.742 -4.929) 6.036 4.090 ( 5.864 3.386 8.268) 10.687 4.103 ( -7.283 -4.205 -5.526) 10.062 4.163 ( 3.022 1.745 2.829) 4.492 4.380 ( 1.032 0.596 -2.111) 2.425 4.501 ( -5.749 -3.319 4.748) 8.162 4.522 ( -10.150 -5.860 -12.297) 16.987 4.581 ( -6.201 -3.580 -4.061) 8.232 5.062 ( 6.995 4.038 -12.651) 15.010 5.064 ( -7.358 -4.248 11.098) 13.977 5.589 ( 3.075 1.775 2.210) 4.183 5.664 ( 0.177 0.102 -1.695) 1.707 5.678 ( 7.382 4.262 3.824) 9.342 5.799 ( 0.746 0.431 -0.772) 1.157 5.832 ( -1.205 -0.696 -0.978) 1.700 5.859 ( 0.644 0.372 -3.879) 3.950 6.027 ( -2.583 -1.491 2.507) 3.897 6.143 ( -4.714 -2.721 -3.559) 6.503 6.259 ( 7.929 4.578 -2.890) 9.601 6.410 ( -9.394 -5.424 1.513) 10.952 7.518 ( -2.357 -1.361 10.260) 10.615 7.586 ( -2.559 -1.478 6.284) 6.944 7.647 ( -0.009 -0.005 -2.842) 2.842 7.719 ( 3.628 2.095 -13.595) 14.225 8.800 ( 5.856 3.381 0.926) 6.825 8.836 ( -0.729 -0.421 13.790) 13.816 8.990 ( -6.297 -3.636 3.171) 7.933 9.084 ( 0.698 0.403 -14.957) 14.979 9.670 ( 3.464 2.000 10.109) 10.871 9.823 ( 0.607 0.350 1.594) 1.741 9.888 ( 2.758 1.592 1.058) 3.356 10.070 ( -2.653 -1.531 -6.879) 7.530 10.642 ( 1.585 0.915 -1.311) 2.251 10.697 ( -3.019 -1.743 -1.628) 3.847 11.095 ( 1.629 0.940 -0.128) 1.885 11.108 ( -0.149 -0.086 1.134) 1.147 11.481 ( 0.166 0.096 -2.611) 2.618 11.483 ( -3.059 -1.766 1.484) 3.831 11.737 ( -0.650 -0.375 0.649) 0.992 11.741 ( 1.046 0.604 -2.041) 2.371 11.993 ( 1.940 1.120 1.639) 2.776 12.040 ( 1.113 0.643 -3.510) 3.738 12.551 ( 0.931 0.537 8.100) 8.171 12.694 ( -3.391 -1.958 -8.315) 9.190 13.703 ( -6.950 -4.012 14.094) 16.219 13.780 ( 3.298 1.904 -15.111) 15.583 14.523 ( 4.074 2.352 25.964) 26.387 14.859 ( 7.244 4.183 5.151) 9.824 14.917 ( -1.584 -0.915 -25.570) 25.635 15.071 ( -7.993 -4.615 -3.797) 9.980 15.667 ( 9.379 5.415 5.555) 12.171 15.879 ( -3.598 -2.077 -1.852) 4.548 15.969 ( 8.269 4.774 -6.535) 11.570 16.113 ( -10.186 -5.881 5.027) 12.791 17.795 ( 15.578 8.994 17.421) 25.041 18.262 ( -11.859 -6.847 -13.333) 19.112 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 16.192 24.256) 29.164 1.022 ( -0.000 20.399 25.438) 32.608 1.712 ( -0.000 32.022 42.368) 53.108 3.190 ( 0.000 -1.487 -5.809) 5.996 3.288 ( -0.000 0.820 -1.501) 1.710 3.311 ( 0.000 -0.704 -5.961) 6.002 3.454 ( 0.000 -6.550 -2.710) 7.089 3.488 ( -0.000 3.392 -8.660) 9.301 3.620 ( -0.000 3.577 -9.614) 10.257 3.651 ( 0.000 -4.162 5.428) 6.840 3.793 ( 0.000 -1.193 2.741) 2.989 3.875 ( -0.000 1.967 0.775) 2.114 4.072 ( 0.000 -0.916 4.258) 4.355 4.154 ( -0.000 3.898 8.508) 9.358 4.239 ( -0.000 6.048 1.640) 6.266 4.779 ( 0.000 -6.285 -1.762) 6.528 4.803 ( 0.000 -5.322 -0.544) 5.350 4.972 ( -0.000 0.296 -3.882) 3.893 5.158 ( 0.000 -3.466 9.235) 9.864 5.266 ( -0.000 3.604 -3.304) 4.889 5.312 ( -0.000 2.658 -5.653) 6.247 5.444 ( -0.000 0.373 -3.754) 3.773 5.597 ( 0.000 -2.242 -0.879) 2.408 5.685 ( -0.000 3.086 1.165) 3.299 5.870 ( 0.000 -2.136 -3.904) 4.450 5.918 ( -0.000 0.688 -1.989) 2.105 6.031 ( -0.000 1.884 -3.764) 4.209 6.275 ( 0.000 -2.592 -2.698) 3.741 6.311 ( 0.000 -1.458 -1.592) 2.159 6.737 ( 0.000 -6.076 -1.831) 6.346 7.495 ( 0.000 -5.212 8.718) 10.157 7.576 ( 0.000 0.087 10.878) 10.878 7.732 ( 0.000 -0.431 -10.490) 10.499 7.764 ( -0.000 2.570 -10.155) 10.475 8.600 ( -0.000 2.873 2.662) 3.917 8.630 ( 0.000 0.199 17.331) 17.332 9.198 ( 0.000 -2.596 1.346) 2.925 9.243 ( -0.000 0.244 -10.454) 10.457 9.409 ( -0.000 2.090 11.292) 11.484 9.442 ( -0.000 5.388 10.944) 12.198 10.042 ( 0.000 -4.203 -3.808) 5.671 10.134 ( -0.000 1.211 -0.801) 1.452 10.711 ( 0.000 -2.453 -6.577) 7.020 10.814 ( -0.000 3.299 -5.234) 6.187 11.035 ( 0.000 -1.616 1.585) 2.264 11.057 ( -0.000 0.493 3.662) 3.695 11.584 ( -0.000 1.971 -2.159) 2.923 11.593 ( 0.000 -0.613 0.193) 0.643 11.720 ( 0.000 -4.740 -1.988) 5.140 11.846 ( -0.000 1.736 -3.866) 4.238 11.858 ( -0.000 2.570 -4.728) 5.381 11.890 ( -0.000 2.975 -1.047) 3.154 12.454 ( 0.000 -0.476 5.375) 5.396 12.986 ( 0.000 -4.380 -8.305) 9.389 13.777 ( 0.000 -9.392 8.222) 12.483 13.976 ( -0.000 5.491 15.481) 16.426 14.157 ( 0.000 -11.124 -5.016) 12.203 14.495 ( -0.000 9.597 -0.034) 9.597 14.978 ( -0.000 14.355 7.127) 16.027 15.314 ( 0.000 -13.672 -13.875) 19.479 15.567 ( -0.000 3.427 -11.430) 11.933 15.652 ( 0.000 -2.490 2.465) 3.503 16.049 ( -0.000 12.117 -5.247) 13.204 16.486 ( 0.000 -2.755 13.468) 13.747 16.793 ( -0.000 10.432 22.357) 24.671 18.716 ( 0.000 -4.323 -8.608) 9.632 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 14.586 14.276 20.560) 28.970 1.568 ( 8.909 17.747 22.128) 29.732 2.530 ( 9.403 23.271 29.787) 38.951 2.973 ( -11.696 -1.109 -4.378) 12.538 3.138 ( -11.369 -3.989 -8.087) 14.511 3.365 ( 1.769 -0.450 -2.353) 2.978 3.410 ( 2.274 2.215 0.137) 3.178 3.476 ( 4.690 5.179 -0.327) 6.995 3.532 ( 2.664 3.505 -3.919) 5.894 3.689 ( 4.108 -1.667 -0.611) 4.475 3.834 ( 1.590 0.132 1.992) 2.552 3.954 ( 2.679 3.168 4.198) 5.903 4.092 ( 1.394 -1.275 -4.187) 4.594 4.263 ( -1.184 1.006 3.622) 3.941 4.291 ( 0.969 1.569 2.126) 2.814 4.651 ( -4.023 -9.252 -2.401) 10.371 4.721 ( -2.770 -6.256 -0.371) 6.852 4.910 ( -1.660 1.839 -5.137) 5.703 5.049 ( -12.556 -1.032 -12.461) 17.720 5.233 ( -3.152 -5.368 12.232) 13.725 5.408 ( 9.598 3.873 0.268) 10.353 5.474 ( 2.251 4.987 1.567) 5.691 5.616 ( 4.462 -1.917 0.142) 4.859 5.742 ( 0.911 2.680 1.860) 3.387 5.798 ( 0.085 -1.377 -3.366) 3.638 5.888 ( -1.174 0.709 -2.570) 2.913 6.031 ( 4.312 1.863 -3.863) 6.081 6.187 ( -3.504 -2.514 -2.616) 5.044 6.257 ( -1.564 -2.775 -2.952) 4.343 6.622 ( -3.959 -6.792 -1.840) 8.074 7.540 ( 0.717 -4.038 -0.410) 4.122 7.602 ( -0.972 -2.180 -3.123) 3.931 7.649 ( 1.377 1.783 -9.368) 9.635 7.723 ( -2.262 0.858 11.814) 12.059 8.677 ( 2.062 3.011 2.851) 4.631 8.853 ( -0.334 0.019 17.343) 17.346 9.082 ( -0.356 0.318 -14.936) 14.944 9.161 ( -3.741 -3.953 1.982) 5.792 9.593 ( 1.164 1.983 12.845) 13.049 9.680 ( 4.413 5.821 12.944) 14.863 9.928 ( -1.532 -4.843 -5.959) 7.830 10.118 ( -0.688 0.889 -3.400) 3.581 10.625 ( -0.349 -0.886 -3.301) 3.436 10.771 ( -1.552 2.044 -3.822) 4.604 11.034 ( 2.141 -1.257 -2.021) 3.202 11.097 ( 0.212 2.609 0.613) 2.688 11.526 ( -3.451 0.737 -0.612) 3.581 11.611 ( -3.177 -0.688 -0.348) 3.269 11.676 ( 2.849 -2.097 0.126) 3.540 11.772 ( -1.795 2.037 -3.221) 4.212 11.898 ( 5.182 1.551 -2.373) 5.907 11.934 ( 2.353 2.090 0.414) 3.174 12.527 ( 0.579 0.143 6.008) 6.037 12.801 ( -2.594 -4.602 -10.776) 12.001 13.700 ( 1.463 -7.057 -9.758) 12.130 13.968 ( -9.856 -7.796 10.709) 16.510 14.313 ( 10.100 -1.784 13.208) 16.722 14.621 ( 3.637 12.134 0.127) 12.668 14.998 ( -3.206 -10.315 -9.192) 14.183 15.271 ( 3.013 7.733 -0.950) 8.354 15.445 ( -2.859 7.005 4.154) 8.631 15.745 ( 6.769 1.528 0.954) 7.004 16.051 ( -4.350 9.766 -4.543) 11.616 16.492 ( -13.093 -3.285 11.164) 17.517 17.297 ( 15.231 9.689 19.591) 26.639 18.507 ( -4.222 -6.418 -12.477) 14.652 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 15.933 12.678 15.740) 25.737 2.105 ( 10.100 13.514 18.053) 24.709 2.541 ( -16.245 -3.300 -8.378) 18.573 2.735 ( -19.100 -5.054 -9.726) 22.022 3.205 ( 5.361 10.802 9.576) 15.399 3.341 ( -1.722 3.573 0.055) 3.967 3.460 ( 3.326 -1.113 5.155) 6.235 3.628 ( 3.725 3.374 3.830) 6.319 3.721 ( 4.096 -0.723 -2.385) 4.795 3.757 ( 8.834 7.430 7.722) 13.888 3.848 ( -0.950 0.788 -1.581) 2.006 4.022 ( 2.709 -1.271 -6.772) 7.404 4.082 ( 4.053 0.511 3.463) 5.356 4.180 ( -4.473 -2.755 -4.793) 7.111 4.369 ( 0.755 0.472 3.138) 3.262 4.478 ( -4.837 -3.578 -2.833) 6.650 4.584 ( -7.336 -8.155 -3.770) 11.599 4.688 ( -13.322 1.638 -1.519) 13.509 4.868 ( 3.888 3.709 -8.857) 10.359 5.268 ( -5.443 -7.331 12.490) 15.472 5.578 ( 4.568 2.441 1.372) 5.358 5.621 ( 5.703 1.701 2.223) 6.354 5.668 ( 4.008 2.339 2.633) 5.335 5.751 ( 3.406 -0.760 -1.102) 3.660 5.828 ( 0.054 0.666 0.266) 0.719 5.841 ( -1.476 1.756 -2.415) 3.331 6.058 ( 0.328 -2.826 1.455) 3.196 6.133 ( -0.583 -0.687 -2.905) 3.042 6.142 ( 1.779 0.245 -4.750) 5.078 6.478 ( -5.398 -5.853 -0.816) 8.004 7.421 ( 3.067 -2.035 -13.035) 13.545 7.521 ( 1.202 3.787 -12.773) 13.377 7.669 ( -0.697 -4.622 10.658) 11.638 7.846 ( -3.960 -0.012 13.713) 14.273 8.779 ( 3.210 2.520 1.879) 4.492 8.880 ( 0.428 0.936 -16.678) 16.710 8.979 ( -4.619 -2.199 4.768) 6.993 9.132 ( -2.723 -2.089 11.141) 11.657 9.761 ( -0.891 -2.614 -1.889) 3.346 9.783 ( -0.735 -0.855 5.240) 5.360 9.956 ( 4.502 4.447 10.852) 12.562 10.023 ( -3.561 -0.555 -6.198) 7.169 10.619 ( 1.460 1.304 0.176) 1.965 10.711 ( -2.632 -0.425 -1.063) 2.870 11.039 ( 4.184 1.160 -4.112) 5.980 11.123 ( 0.229 3.466 -1.493) 3.781 11.478 ( -3.021 0.852 -1.497) 3.478 11.541 ( -3.689 -2.100 2.582) 4.969 11.717 ( 1.192 0.906 0.030) 1.497 11.754 ( 0.376 0.090 0.780) 0.871 11.960 ( 4.197 0.195 -0.976) 4.314 11.995 ( 2.372 0.769 1.864) 3.113 12.594 ( -1.890 -2.710 -11.066) 11.548 12.623 ( 1.676 0.877 5.864) 6.161 13.543 ( 3.615 -2.904 -12.679) 13.500 13.924 ( -6.453 -8.107 12.808) 16.474 14.495 ( 8.306 -2.305 -13.019) 15.614 14.781 ( 0.084 9.224 -0.480) 9.237 14.823 ( 4.385 -9.122 4.844) 11.221 15.210 ( -7.336 0.852 6.208) 9.648 15.697 ( 5.641 7.718 4.871) 10.729 15.876 ( 0.596 6.797 2.875) 7.404 16.006 ( -4.911 9.412 0.510) 10.628 16.354 ( -15.839 -4.449 7.633) 18.137 17.829 ( 16.053 7.616 14.964) 23.230 18.168 ( -8.762 -8.520 -16.068) 20.188 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -22.634 -5.315 -8.555) 24.774 2.172 ( -22.995 -5.220 -9.259) 25.333 2.596 ( 15.907 12.565 9.440) 22.361 2.631 ( 8.706 8.038 15.362) 19.401 3.266 ( -5.339 0.388 -2.939) 6.107 3.344 ( -11.710 -2.796 0.620) 12.055 3.461 ( -9.110 -0.957 -1.675) 9.312 3.562 ( -3.485 -3.801 0.480) 5.180 3.748 ( 0.607 -0.684 -2.673) 2.825 3.813 ( 0.046 -4.285 -0.903) 4.380 3.905 ( -0.017 3.338 -1.317) 3.589 3.976 ( -1.485 -3.367 -7.709) 8.542 4.075 ( 6.895 4.481 3.888) 9.096 4.212 ( -2.016 4.057 -1.777) 4.866 4.297 ( 7.423 -0.177 -2.216) 7.749 4.431 ( -2.420 -7.876 -1.559) 8.385 4.602 ( 1.203 2.821 5.541) 6.333 4.649 ( 3.294 10.245 8.576) 13.760 4.882 ( 5.813 3.607 -6.382) 9.356 5.265 ( -4.920 -6.745 10.733) 13.598 5.601 ( -2.843 0.146 -0.934) 2.996 5.669 ( 2.169 -0.393 2.472) 3.312 5.723 ( -6.614 -3.106 -1.997) 7.575 5.799 ( 1.529 -0.514 -0.234) 1.629 5.815 ( 1.946 0.378 0.961) 2.203 5.919 ( 6.387 4.150 6.800) 10.211 5.964 ( -4.335 -3.915 -4.947) 7.655 6.131 ( 4.318 0.949 3.062) 5.378 6.268 ( 10.853 3.676 -2.302) 11.688 6.348 ( -5.581 -3.872 0.384) 6.803 7.311 ( 5.153 -2.138 -10.994) 12.329 7.424 ( 2.033 4.168 -11.489) 12.389 7.759 ( -0.267 -3.149 9.864) 10.358 7.936 ( -4.901 -0.157 11.201) 12.228 8.647 ( -0.911 0.079 -15.830) 15.857 8.874 ( -7.594 -2.732 0.494) 8.086 8.924 ( 5.979 3.192 1.557) 6.954 9.251 ( -0.650 -0.564 10.208) 10.244 9.587 ( -3.776 -3.193 -7.881) 9.304 9.803 ( -6.429 -1.053 -7.079) 9.620 9.942 ( 0.332 -1.339 7.374) 7.502 10.137 ( 0.436 2.129 4.985) 5.438 10.655 ( 1.683 -0.563 1.050) 2.062 10.710 ( 0.790 2.122 3.154) 3.882 11.064 ( 2.035 1.660 -3.624) 4.475 11.126 ( -1.093 2.870 -0.690) 3.147 11.416 ( 1.023 -2.204 -3.041) 3.892 11.548 ( -1.274 2.035 3.414) 4.173 11.730 ( 0.364 -0.227 0.693) 0.815 11.787 ( -0.162 0.790 2.841) 2.953 11.987 ( 0.295 -1.419 0.822) 1.666 12.062 ( 1.946 -0.692 2.427) 3.187 12.437 ( 0.433 -0.755 -9.774) 9.813 12.739 ( 3.576 1.556 5.118) 6.434 13.455 ( 6.069 -1.023 -10.507) 12.177 13.965 ( -1.051 -3.761 11.455) 12.102 14.268 ( -3.479 -4.339 -15.851) 16.799 14.736 ( -0.347 -0.597 -10.724) 10.746 14.985 ( 10.260 -0.080 3.508) 10.843 15.307 ( -6.259 1.562 17.188) 18.358 15.708 ( -3.181 -4.992 -1.558) 6.121 15.949 ( -1.419 10.633 0.314) 10.732 16.133 ( -11.699 5.997 3.765) 13.675 16.184 ( -5.650 2.254 11.866) 13.335 17.700 ( -13.232 -10.468 -19.130) 25.508 18.265 ( 13.867 5.047 9.909) 17.775 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -27.898 -6.148 -8.271) 29.741 1.608 ( -29.322 -5.081 -8.417) 30.927 2.588 ( -45.683 -8.027 -7.396) 46.969 3.028 ( 15.187 10.870 5.312) 19.417 3.034 ( 8.085 5.595 12.733) 16.087 3.306 ( 5.670 -2.812 -2.497) 6.804 3.427 ( -1.252 -4.357 -4.916) 6.687 3.506 ( -1.821 1.298 3.238) 3.936 3.630 ( -7.047 -1.858 -1.668) 7.476 3.732 ( 0.744 -0.683 -1.907) 2.158 3.868 ( -2.487 -1.350 -2.574) 3.825 3.975 ( -3.986 1.213 1.235) 4.346 4.116 ( -4.447 6.636 -4.104) 8.980 4.220 ( 1.171 -6.190 1.777) 6.545 4.296 ( 0.375 -2.075 -1.033) 2.348 4.516 ( 13.650 0.757 0.965) 13.705 4.667 ( 2.310 1.939 1.364) 3.310 4.890 ( 6.010 2.558 0.542) 6.554 4.945 ( 3.825 4.068 -0.583) 5.614 5.325 ( 0.532 0.156 9.690) 9.706 5.528 ( -5.294 -1.033 -0.649) 5.433 5.570 ( -7.802 -1.003 0.070) 7.867 5.679 ( -0.629 -4.597 -0.566) 4.674 5.782 ( -5.054 -1.281 -0.074) 5.214 5.847 ( 2.638 0.202 1.886) 3.249 5.888 ( 2.385 1.061 -0.137) 2.614 6.123 ( 5.217 0.520 3.993) 6.591 6.189 ( 0.876 0.721 -1.149) 1.615 6.287 ( -0.697 -0.505 1.910) 2.095 6.456 ( 12.146 2.597 -0.426) 12.428 7.275 ( 6.621 -1.339 -6.371) 9.286 7.378 ( 2.508 2.894 -6.240) 7.321 7.840 ( 0.226 -1.292 5.821) 5.967 7.971 ( -4.900 -0.186 6.434) 8.090 8.463 ( -0.915 0.073 -10.462) 10.502 8.744 ( -7.483 -1.528 0.037) 7.638 9.054 ( 5.755 1.912 0.948) 6.138 9.328 ( -0.235 -0.919 3.156) 3.295 9.426 ( -4.724 -0.634 -3.412) 5.862 9.579 ( -9.151 -1.989 -5.665) 10.945 10.030 ( 1.429 -1.110 5.138) 5.448 10.146 ( -1.752 0.683 -1.459) 2.380 10.728 ( 3.716 -0.782 4.199) 5.661 10.804 ( 2.309 3.331 3.577) 5.406 11.015 ( -0.888 -1.070 -4.776) 4.974 11.098 ( -5.215 1.257 -0.065) 5.365 11.442 ( 7.762 -1.550 -1.213) 8.008 11.606 ( 0.066 5.463 1.951) 5.801 11.729 ( -0.270 -4.146 0.917) 4.255 11.848 ( -0.247 3.276 4.702) 5.736 11.967 ( -2.015 -1.520 0.364) 2.550 12.073 ( -1.269 -2.373 0.450) 2.728 12.357 ( 1.991 0.094 -5.366) 5.724 12.884 ( 6.286 1.574 3.448) 7.340 13.439 ( 7.463 -0.483 -7.322) 10.466 13.984 ( -4.298 -0.458 -11.456) 12.244 14.139 ( 0.519 -1.333 16.085) 16.148 14.556 ( -0.300 -2.041 -13.838) 13.991 15.168 ( 5.766 -1.201 2.710) 6.483 15.293 ( -7.896 3.297 -0.557) 8.575 15.666 ( -3.658 -8.467 9.401) 13.170 15.923 ( -9.785 3.117 1.832) 10.432 16.060 ( 2.619 2.023 -1.512) 3.639 16.354 ( -8.648 11.956 14.372) 20.598 17.127 ( -16.868 -11.558 -20.405) 28.887 18.574 ( 10.789 2.429 4.839) 12.071 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -31.559 -0.000 0.000) 31.559 1.044 ( -33.566 -0.000 0.000) 33.566 1.718 ( -54.835 -0.000 0.000) 54.835 3.288 ( 1.939 0.000 -0.000) 1.939 3.300 ( -1.354 -0.000 0.000) 1.354 3.351 ( 14.523 0.000 -0.000) 14.523 3.384 ( 10.828 0.000 -0.000) 10.828 3.513 ( -4.890 -0.000 0.000) 4.890 3.537 ( 3.685 0.000 -0.000) 3.685 3.767 ( 2.127 0.000 -0.000) 2.127 3.800 ( -3.087 -0.000 0.000) 3.087 3.889 ( -7.094 -0.000 0.000) 7.094 4.036 ( -6.752 -0.000 0.000) 6.752 4.094 ( -5.979 -0.000 0.000) 5.979 4.325 ( -3.239 -0.000 0.000) 3.239 4.703 ( 9.894 0.000 -0.000) 9.894 4.744 ( 5.421 0.000 -0.000) 5.421 4.970 ( 4.234 0.000 -0.000) 4.234 4.999 ( 2.567 0.000 -0.000) 2.567 5.417 ( -6.845 -0.000 0.000) 6.845 5.428 ( -2.916 -0.000 0.000) 2.916 5.484 ( 0.212 0.000 -0.000) 0.212 5.631 ( -0.087 -0.000 0.000) 0.087 5.723 ( -3.330 -0.000 0.000) 3.330 5.916 ( 1.388 0.000 -0.000) 1.388 5.919 ( 3.023 0.000 -0.000) 3.023 6.121 ( -2.823 -0.000 0.000) 2.823 6.268 ( 4.783 0.000 -0.000) 4.783 6.307 ( 1.471 0.000 -0.000) 1.471 6.642 ( 10.653 0.000 -0.000) 10.653 7.326 ( 5.997 0.000 -0.000) 5.997 7.389 ( 2.200 0.000 -0.000) 2.200 7.877 ( 0.295 0.000 -0.000) 0.295 7.944 ( -3.910 -0.000 0.000) 3.910 8.383 ( -0.659 -0.000 0.000) 0.659 8.632 ( -6.139 -0.000 0.000) 6.139 9.141 ( 3.994 0.000 -0.000) 3.994 9.291 ( -2.884 -0.000 0.000) 2.884 9.385 ( -1.462 -0.000 0.000) 1.462 9.388 ( -8.731 -0.000 0.000) 8.731 10.087 ( 1.985 0.000 -0.000) 1.985 10.117 ( -0.194 -0.000 0.000) 0.194 10.821 ( 4.542 0.000 -0.000) 4.542 10.909 ( 2.716 0.000 -0.000) 2.716 10.929 ( -1.659 -0.000 0.000) 1.659 11.024 ( -4.100 -0.000 0.000) 4.100 11.537 ( 5.319 0.000 -0.000) 5.319 11.664 ( -2.909 -0.000 0.000) 2.909 11.697 ( 3.795 0.000 -0.000) 3.795 11.877 ( -2.644 -0.000 0.000) 2.644 11.953 ( -0.271 -0.000 0.000) 0.271 12.019 ( -3.371 -0.000 0.000) 3.371 12.355 ( 1.642 0.000 -0.000) 1.642 13.015 ( 6.676 0.000 -0.000) 6.676 13.501 ( 7.972 0.000 -0.000) 7.972 13.813 ( -7.577 -0.000 0.000) 7.577 14.359 ( 3.569 0.000 -0.000) 3.569 14.393 ( 1.412 0.000 -0.000) 1.412 15.029 ( -13.756 -0.000 0.000) 13.756 15.409 ( 11.295 0.000 -0.000) 11.295 15.607 ( -2.262 -0.000 0.000) 2.262 15.863 ( -5.216 -0.000 0.000) 5.216 16.115 ( 3.999 0.000 -0.000) 3.999 16.454 ( -9.382 -0.000 0.000) 9.382 16.559 ( -20.092 -0.000 0.000) 20.092 18.751 ( 7.403 0.000 -0.000) 7.403 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.000 13.331 21.923) 25.658 1.934 ( -0.000 16.891 21.157) 27.073 2.905 ( -0.000 8.358 8.395) 11.846 3.064 ( -0.000 1.186 -1.216) 1.698 3.158 ( -0.000 0.994 -3.073) 3.229 3.407 ( -0.000 2.273 -9.245) 9.520 3.431 ( -0.000 4.321 -0.491) 4.349 3.444 ( -0.000 12.882 12.992) 18.296 3.471 ( -0.000 4.165 -0.305) 4.176 3.596 ( 0.000 -0.884 -0.724) 1.143 3.839 ( -0.000 0.084 -1.004) 1.008 4.011 ( 0.000 -3.894 -4.644) 6.061 4.017 ( -0.000 2.045 4.929) 5.336 4.278 ( 0.000 -3.068 -0.735) 3.155 4.354 ( -0.000 5.178 3.282) 6.130 4.578 ( 0.000 -9.124 -1.434) 9.236 4.669 ( 0.000 -7.790 0.164) 7.792 4.838 ( -0.000 2.633 -8.935) 9.315 5.165 ( 0.000 -0.478 -0.852) 0.976 5.254 ( -0.000 1.415 -2.351) 2.744 5.372 ( 0.000 -5.925 11.702) 13.117 5.527 ( -0.000 4.742 1.794) 5.070 5.582 ( 0.000 -1.119 3.873) 4.031 5.729 ( 0.000 -1.955 -3.096) 3.661 5.804 ( -0.000 3.299 3.090) 4.520 5.869 ( -0.000 0.823 -3.162) 3.268 5.969 ( -0.000 2.355 -3.397) 4.133 6.156 ( 0.000 -3.150 -2.180) 3.831 6.203 ( 0.000 -3.936 -3.259) 5.110 6.557 ( 0.000 -6.585 -3.122) 7.288 7.374 ( 0.000 -1.336 -13.772) 13.836 7.503 ( -0.000 2.800 -12.850) 13.151 7.680 ( 0.000 -5.978 11.293) 12.778 7.912 ( -0.000 0.370 13.682) 13.687 8.723 ( -0.000 2.311 2.926) 3.729 8.885 ( -0.000 0.326 -17.213) 17.216 9.039 ( 0.000 -0.833 10.699) 10.731 9.198 ( 0.000 -3.913 5.894) 7.075 9.769 ( -0.000 0.962 8.978) 9.029 9.823 ( 0.000 -4.822 -1.661) 5.100 9.855 ( -0.000 5.809 12.304) 13.607 10.078 ( -0.000 0.293 -4.863) 4.872 10.612 ( -0.000 1.017 0.851) 1.326 10.759 ( -0.000 3.102 -3.869) 4.959 10.948 ( 0.000 -2.520 -5.242) 5.816 11.108 ( -0.000 4.097 -3.124) 5.153 11.596 ( -0.000 3.696 -0.441) 3.722 11.623 ( 0.000 -0.294 2.803) 2.818 11.645 ( 0.000 -2.906 0.869) 3.033 11.754 ( -0.000 3.194 -6.388) 7.142 11.849 ( -0.000 0.324 3.201) 3.218 11.955 ( 0.000 -0.409 3.080) 3.107 12.594 ( -0.000 0.936 5.042) 5.128 12.630 ( 0.000 -4.702 -12.453) 13.311 13.489 ( 0.000 -5.668 -11.695) 12.997 14.112 ( 0.000 -16.683 13.916) 21.725 14.262 ( -0.000 5.863 -7.058) 9.175 14.673 ( -0.000 4.018 -1.102) 4.167 14.909 ( 0.000 -9.197 7.859) 12.098 15.247 ( -0.000 7.544 -10.798) 13.172 15.720 ( -0.000 1.442 3.378) 3.673 15.763 ( -0.000 17.349 20.232) 26.652 16.116 ( -0.000 9.436 -3.851) 10.191 16.703 ( 0.000 -4.175 8.305) 9.296 17.485 ( -0.000 9.316 17.246) 19.601 18.301 ( 0.000 -8.280 -15.565) 17.630 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 8.070 11.301 17.227) 22.127 2.343 ( 3.928 13.131 17.140) 21.946 2.739 ( -19.175 0.438 -2.915) 19.400 2.894 ( -18.721 -0.738 -6.105) 19.706 3.224 ( 4.620 4.669 -2.932) 7.193 3.410 ( 6.624 0.128 0.604) 6.653 3.454 ( -0.867 3.845 2.155) 4.492 3.548 ( 7.952 2.144 -1.916) 8.456 3.583 ( 9.206 -1.267 -2.275) 9.567 3.786 ( 2.975 -4.373 -6.016) 8.011 3.886 ( 0.915 5.064 7.923) 9.447 3.931 ( 1.386 6.476 1.199) 6.731 4.088 ( 1.996 1.599 0.751) 2.666 4.190 ( -5.602 -4.709 -0.431) 7.330 4.419 ( -4.271 -6.277 3.440) 8.335 4.525 ( -0.324 9.219 3.877) 10.007 4.582 ( -5.553 -7.235 -1.259) 9.207 4.746 ( -0.163 3.267 -6.347) 7.141 4.943 ( -15.423 2.502 -0.695) 15.640 5.358 ( 1.077 -8.951 5.836) 10.739 5.489 ( 10.022 -0.002 1.818) 10.185 5.617 ( 3.520 2.889 3.253) 5.596 5.669 ( 2.946 0.972 4.414) 5.395 5.692 ( 0.607 -1.627 -0.689) 1.868 5.835 ( -0.439 0.785 -1.511) 1.758 5.863 ( -0.449 2.011 0.647) 2.160 5.981 ( 4.722 1.283 -2.792) 5.634 6.105 ( -1.287 -2.479 -0.238) 2.803 6.113 ( -2.017 -3.658 -1.179) 4.341 6.454 ( -1.400 -4.913 -3.214) 6.035 7.209 ( 1.492 -1.425 -12.032) 12.208 7.380 ( 0.817 2.596 -11.186) 11.512 7.765 ( -0.138 -4.695 9.719) 10.795 8.058 ( -2.515 0.374 11.721) 11.994 8.674 ( -0.594 0.181 -15.732) 15.744 8.791 ( 2.443 1.983 2.204) 3.842 9.064 ( -3.818 -2.598 1.908) 4.997 9.271 ( -0.581 -1.714 8.871) 9.053 9.671 ( -1.584 -4.152 -6.177) 7.610 9.926 ( -2.804 1.278 6.285) 7.000 9.982 ( -0.835 -0.463 -0.513) 1.084 10.096 ( 1.619 3.563 10.298) 11.017 10.638 ( -1.509 2.065 1.014) 2.751 10.738 ( -1.200 0.290 0.062) 1.236 10.902 ( 6.328 0.564 -5.603) 8.471 11.101 ( 1.350 4.006 -5.044) 6.582 11.542 ( -6.487 1.050 -2.049) 6.883 11.608 ( -2.422 -1.439 1.921) 3.410 11.698 ( 3.214 1.895 -0.937) 3.847 11.740 ( 2.066 0.644 0.302) 2.185 11.933 ( 1.600 -0.892 5.855) 6.135 11.997 ( 1.767 -0.762 3.015) 3.577 12.439 ( -0.358 -2.413 -11.975) 12.221 12.669 ( 1.224 1.269 3.886) 4.267 13.335 ( 1.973 -3.114 -8.832) 9.571 14.057 ( -4.986 -5.554 3.070) 8.070 14.222 ( 5.062 -6.958 -6.292) 10.660 14.727 ( 5.039 3.020 0.141) 5.877 14.898 ( -8.708 -2.196 2.448) 9.308 15.262 ( 8.450 1.269 1.184) 8.626 15.749 ( -2.891 3.089 0.790) 4.304 16.116 ( -4.760 9.143 1.534) 10.421 16.207 ( 0.234 16.034 19.386) 25.159 16.638 ( -13.488 -4.033 5.557) 15.135 17.837 ( 11.547 5.863 10.870) 16.908 17.978 ( -4.590 -9.692 -17.402) 20.441 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -23.167 -1.000 -3.251) 23.415 2.424 ( -23.063 -0.218 -2.858) 23.241 2.616 ( 8.494 9.033 8.337) 14.942 2.771 ( 5.328 6.552 12.365) 14.974 3.213 ( 1.090 -0.103 -4.997) 5.115 3.440 ( 0.351 -2.960 -2.380) 3.815 3.536 ( -1.360 3.307 3.970) 5.343 3.627 ( 5.272 -3.637 -3.535) 7.316 3.679 ( 0.285 -1.731 -0.577) 1.847 3.732 ( -0.813 -3.093 -3.624) 4.833 3.886 ( 8.499 2.468 -2.278) 9.139 3.984 ( -15.694 -2.870 1.633) 16.038 4.112 ( 1.139 4.954 2.819) 5.813 4.133 ( 3.576 3.140 -1.494) 4.988 4.295 ( -3.841 -1.256 -3.340) 5.243 4.372 ( -4.701 -7.468 -0.808) 8.861 4.715 ( 3.739 5.664 0.443) 6.801 4.740 ( -7.044 -0.025 4.545) 8.383 4.864 ( 0.739 9.897 2.352) 10.200 5.339 ( -0.508 -6.992 5.042) 8.636 5.632 ( 2.569 0.375 1.187) 2.855 5.636 ( 1.268 -2.926 -1.180) 3.400 5.725 ( 2.882 -0.473 0.222) 2.929 5.766 ( 0.772 0.628 -0.917) 1.353 5.823 ( -1.121 -0.233 0.692) 1.338 5.874 ( 3.409 1.284 0.317) 3.657 6.014 ( -1.867 -0.830 1.542) 2.560 6.092 ( 6.514 -0.559 1.802) 6.782 6.135 ( 3.689 1.079 -0.104) 3.845 6.364 ( -1.666 -2.476 -1.915) 3.546 7.111 ( 3.441 -1.095 -7.191) 8.047 7.307 ( 1.930 1.823 -6.553) 7.071 7.832 ( 0.206 -2.371 5.693) 6.171 8.124 ( -4.643 0.264 6.886) 8.310 8.497 ( -1.127 0.201 -9.986) 10.052 8.884 ( 4.827 1.415 1.436) 5.232 8.975 ( -6.903 -1.552 0.599) 7.100 9.332 ( -0.054 -1.236 3.279) 3.505 9.549 ( -3.187 -1.731 -2.877) 4.629 9.824 ( -6.323 -0.258 -4.338) 7.672 10.035 ( -1.720 -0.863 6.740) 7.009 10.216 ( -2.033 1.739 3.120) 4.110 10.640 ( 0.785 0.620 0.362) 1.064 10.743 ( 1.430 -0.319 1.751) 2.283 11.006 ( 5.098 3.682 -0.375) 6.300 11.101 ( 4.874 1.757 -3.224) 6.102 11.393 ( -7.269 -2.000 -3.364) 8.256 11.610 ( -0.401 0.856 1.743) 1.983 11.725 ( 1.025 0.230 -0.265) 1.084 11.808 ( 3.153 1.242 1.882) 3.876 11.988 ( 0.168 -2.132 2.712) 3.454 12.066 ( 0.895 -0.795 4.194) 4.361 12.297 ( 1.291 0.029 -9.213) 9.303 12.747 ( 2.758 0.938 2.267) 3.691 13.274 ( 3.635 -1.260 -4.885) 6.218 13.986 ( 0.082 1.484 -5.709) 5.900 14.176 ( 1.038 -9.600 5.305) 11.018 14.704 ( -10.497 3.426 -7.793) 13.515 14.866 ( 8.846 -0.920 2.177) 9.156 15.472 ( 9.034 -0.608 7.064) 11.484 15.680 ( -6.411 -0.041 -2.376) 6.837 16.110 ( -5.750 6.810 0.436) 8.923 16.413 ( -17.753 -4.007 3.172) 18.474 16.563 ( -4.857 14.667 19.041) 24.521 17.541 ( -9.875 -10.832 -18.519) 23.618 18.185 ( 13.996 2.894 5.551) 15.333 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -28.913 -0.000 0.000) 28.913 1.985 ( -29.115 -0.000 0.000) 29.115 2.906 ( 13.975 0.000 -0.000) 13.975 3.001 ( 5.321 0.000 -0.000) 5.321 3.197 ( 2.626 0.000 -0.000) 2.626 3.220 ( -36.923 -0.000 0.000) 36.923 3.374 ( -1.600 -0.000 0.000) 1.600 3.602 ( -6.682 -0.000 0.000) 6.682 3.645 ( 2.232 0.000 -0.000) 2.232 3.681 ( 2.557 0.000 -0.000) 2.557 3.915 ( -4.639 -0.000 0.000) 4.639 3.995 ( 5.593 0.000 -0.000) 5.593 4.158 ( 1.530 0.000 -0.000) 1.530 4.214 ( 0.338 0.000 -0.000) 0.338 4.247 ( -1.739 -0.000 0.000) 1.739 4.325 ( 10.126 0.000 -0.000) 10.126 4.686 ( -2.489 -0.000 0.000) 2.489 4.797 ( 5.659 0.000 -0.000) 5.659 4.959 ( 0.743 0.000 -0.000) 0.743 5.369 ( 1.724 0.000 -0.000) 1.724 5.582 ( -1.927 -0.000 0.000) 1.927 5.663 ( -4.546 -0.000 0.000) 4.546 5.674 ( -3.870 -0.000 0.000) 3.870 5.783 ( 4.202 0.000 -0.000) 4.202 5.854 ( 2.613 0.000 -0.000) 2.613 5.870 ( -4.335 -0.000 0.000) 4.335 6.081 ( 6.454 0.000 -0.000) 6.454 6.149 ( 1.051 0.000 -0.000) 1.051 6.276 ( 12.431 0.000 -0.000) 12.431 6.319 ( -1.815 -0.000 0.000) 1.815 7.129 ( 5.815 0.000 -0.000) 5.815 7.310 ( 2.728 0.000 -0.000) 2.728 7.864 ( 0.464 0.000 -0.000) 0.464 8.092 ( -5.453 -0.000 0.000) 5.453 8.414 ( -1.319 -0.000 0.000) 1.319 8.858 ( -8.080 -0.000 0.000) 8.080 8.983 ( 5.853 0.000 -0.000) 5.853 9.337 ( -0.402 -0.000 0.000) 0.402 9.477 ( -3.773 -0.000 0.000) 3.773 9.674 ( -9.040 -0.000 0.000) 9.040 10.056 ( -0.560 -0.000 0.000) 0.560 10.179 ( -3.734 -0.000 0.000) 3.734 10.684 ( 3.745 0.000 -0.000) 3.745 10.806 ( 3.725 0.000 -0.000) 3.725 11.002 ( -2.498 -0.000 0.000) 2.498 11.223 ( -8.606 -0.000 0.000) 8.606 11.267 ( 11.645 0.000 -0.000) 11.645 11.636 ( 0.983 0.000 -0.000) 0.983 11.724 ( -0.800 -0.000 0.000) 0.800 11.896 ( 4.119 0.000 -0.000) 4.119 11.964 ( -2.539 -0.000 0.000) 2.539 12.084 ( -1.224 -0.000 0.000) 1.224 12.277 ( 3.327 0.000 -0.000) 3.327 12.824 ( 4.968 0.000 -0.000) 4.968 13.300 ( 4.950 0.000 -0.000) 4.950 13.948 ( -0.608 -0.000 0.000) 0.608 14.230 ( 4.127 0.000 -0.000) 4.127 14.492 ( -9.667 -0.000 0.000) 9.667 15.027 ( 11.042 0.000 -0.000) 11.042 15.489 ( -13.141 -0.000 0.000) 13.141 15.672 ( 7.345 0.000 -0.000) 7.345 16.054 ( -6.619 -0.000 0.000) 6.619 16.159 ( -14.112 -0.000 0.000) 14.112 16.713 ( -7.191 -0.000 0.000) 7.191 17.120 ( -15.650 -0.000 0.000) 15.650 18.436 ( 13.051 0.000 -0.000) 13.051 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.000 6.812 12.259) 14.024 2.613 ( -0.000 10.805 12.726) 16.695 2.882 ( 0.000 -2.296 -3.110) 3.866 3.123 ( -0.000 2.107 -2.322) 3.135 3.156 ( -0.000 7.561 0.777) 7.601 3.279 ( -0.000 1.441 -1.745) 2.263 3.363 ( 0.000 -5.559 -4.285) 7.019 3.507 ( 0.000 -4.144 -0.599) 4.187 3.510 ( -0.000 0.813 -0.094) 0.819 3.610 ( -0.000 0.156 -8.376) 8.378 3.893 ( 0.000 -2.006 -1.543) 2.531 4.055 ( 0.000 -0.178 -1.897) 1.905 4.101 ( -0.000 5.978 6.361) 8.729 4.181 ( 0.000 -3.359 -0.321) 3.375 4.464 ( 0.000 -4.479 3.401) 5.624 4.581 ( 0.000 -4.628 1.577) 4.889 4.695 ( -0.000 2.332 -5.047) 5.560 4.763 ( -0.000 17.123 9.941) 19.800 5.206 ( -0.000 0.777 1.562) 1.745 5.207 ( 0.000 -0.400 -0.754) 0.853 5.381 ( 0.000 -8.900 0.510) 8.914 5.642 ( -0.000 2.056 1.961) 2.842 5.648 ( 0.000 -3.143 -2.772) 4.191 5.718 ( 0.000 -0.300 4.572) 4.582 5.820 ( -0.000 1.746 -1.409) 2.244 5.882 ( 0.000 -0.945 0.256) 0.979 5.922 ( -0.000 1.237 -2.756) 3.021 6.110 ( 0.000 -1.115 1.533) 1.896 6.112 ( 0.000 -1.790 2.788) 3.313 6.377 ( 0.000 -2.985 -4.072) 5.049 7.067 ( 0.000 -0.808 -7.107) 7.153 7.276 ( -0.000 1.327 -6.705) 6.835 7.829 ( 0.000 -2.705 5.560) 6.183 8.203 ( -0.000 0.461 7.292) 7.307 8.517 ( -0.000 0.245 -9.778) 9.781 8.805 ( -0.000 0.780 1.250) 1.474 9.090 ( 0.000 -1.683 0.701) 1.823 9.333 ( 0.000 -1.568 3.050) 3.430 9.601 ( 0.000 -1.997 -2.559) 3.246 9.923 ( -0.000 0.063 -3.822) 3.822 10.082 ( -0.000 0.105 6.973) 6.974 10.238 ( -0.000 2.842 8.924) 9.366 10.721 ( -0.000 0.356 2.403) 2.429 10.742 ( 0.000 -0.269 -5.874) 5.880 10.748 ( -0.000 1.332 -0.013) 1.332 11.053 ( -0.000 2.878 -4.878) 5.664 11.594 ( -0.000 0.558 -4.030) 4.068 11.622 ( 0.000 -1.223 0.268) 1.252 11.645 ( -0.000 1.220 -0.199) 1.236 11.746 ( -0.000 0.732 1.752) 1.899 11.996 ( 0.000 -1.288 1.399) 1.901 12.031 ( 0.000 -1.484 10.579) 10.683 12.286 ( -0.000 0.099 -11.100) 11.100 12.707 ( -0.000 0.933 2.072) 2.272 13.218 ( 0.000 -1.490 -4.470) 4.712 13.998 ( 0.000 -0.349 -8.912) 8.918 14.145 ( 0.000 -7.755 5.919) 9.756 14.717 ( -0.000 1.846 0.673) 1.965 15.076 ( 0.000 -3.051 6.650) 7.317 15.101 ( -0.000 2.696 -5.685) 6.292 15.809 ( -0.000 2.193 0.150) 2.198 16.205 ( -0.000 4.925 0.110) 4.927 16.633 ( -0.000 14.705 21.341) 25.917 16.766 ( 0.000 -2.970 2.451) 3.851 17.687 ( 0.000 -10.063 -17.417) 20.115 17.908 ( -0.000 3.321 5.977) 6.838 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.442 0.000 -0.000) 0.442 2.653 ( -14.075 -0.000 0.000) 14.075 2.826 ( -23.761 -0.000 0.000) 23.761 2.831 ( 2.942 0.000 -0.000) 2.942 3.167 ( -1.366 -0.000 0.000) 1.366 3.406 ( -0.698 -0.000 0.000) 0.698 3.431 ( 11.695 0.000 -0.000) 11.695 3.521 ( 11.112 0.000 -0.000) 11.112 3.573 ( 7.453 0.000 -0.000) 7.453 3.660 ( 12.209 0.000 -0.000) 12.209 3.794 ( -8.113 -0.000 0.000) 8.113 4.094 ( 4.359 0.000 -0.000) 4.359 4.154 ( -1.405 -0.000 0.000) 1.405 4.156 ( -1.345 -0.000 0.000) 1.345 4.422 ( -5.469 -0.000 0.000) 5.469 4.430 ( -16.867 -0.000 0.000) 16.867 4.685 ( 1.683 0.000 -0.000) 1.683 4.941 ( 0.531 0.000 -0.000) 0.531 4.955 ( -15.223 -0.000 0.000) 15.223 5.310 ( 2.555 0.000 -0.000) 2.555 5.496 ( 14.115 0.000 -0.000) 14.115 5.599 ( -0.255 -0.000 0.000) 0.255 5.688 ( 2.653 0.000 -0.000) 2.653 5.748 ( 1.032 0.000 -0.000) 1.032 5.854 ( -1.935 -0.000 0.000) 1.935 5.860 ( 1.564 0.000 -0.000) 1.564 5.934 ( 5.084 0.000 -0.000) 5.084 6.115 ( -2.234 -0.000 0.000) 2.234 6.120 ( 0.392 0.000 -0.000) 0.392 6.336 ( 0.494 0.000 -0.000) 0.494 7.026 ( 1.246 0.000 -0.000) 1.246 7.247 ( 1.170 0.000 -0.000) 1.170 7.854 ( 0.166 0.000 -0.000) 0.166 8.230 ( -2.947 -0.000 0.000) 2.947 8.449 ( -0.742 -0.000 0.000) 0.742 8.839 ( 2.970 0.000 -0.000) 2.970 9.056 ( -4.022 -0.000 0.000) 4.022 9.340 ( 0.029 0.000 -0.000) 0.029 9.566 ( -1.786 -0.000 0.000) 1.786 9.872 ( -3.544 -0.000 0.000) 3.544 10.110 ( -1.983 -0.000 0.000) 1.983 10.294 ( -2.830 -0.000 0.000) 2.830 10.659 ( -2.651 -0.000 0.000) 2.651 10.710 ( 1.652 0.000 -0.000) 1.652 10.903 ( 11.355 0.000 -0.000) 11.355 11.035 ( 0.223 0.000 -0.000) 0.223 11.488 ( -7.944 -0.000 0.000) 7.944 11.620 ( 0.229 0.000 -0.000) 0.229 11.692 ( 3.259 0.000 -0.000) 3.259 11.777 ( 2.253 0.000 -0.000) 2.253 11.999 ( -0.059 -0.000 0.000) 0.059 12.123 ( -1.176 -0.000 0.000) 1.176 12.192 ( 1.803 0.000 -0.000) 1.803 12.734 ( 1.318 0.000 -0.000) 1.318 13.198 ( 1.901 0.000 -0.000) 1.901 13.940 ( 0.280 0.000 -0.000) 0.280 14.154 ( 0.869 0.000 -0.000) 0.869 14.769 ( 5.111 0.000 -0.000) 5.111 14.873 ( -14.254 -0.000 0.000) 14.254 15.309 ( 14.278 0.000 -0.000) 14.278 15.779 ( -5.272 -0.000 0.000) 5.272 16.207 ( -2.916 -0.000 0.000) 2.916 16.659 ( -13.255 -0.000 0.000) 13.255 16.861 ( -2.529 -0.000 0.000) 2.529 17.444 ( -5.434 -0.000 0.000) 5.434 18.046 ( 10.221 0.000 -0.000) 10.221 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 -0.000 31.667) 31.667 1.180 ( 0.000 -0.000 31.667) 31.667 2.047 ( 0.000 -0.000 48.530) 48.530 3.193 ( -0.000 0.000 -3.227) 3.227 3.193 ( -0.000 0.000 -3.227) 3.227 3.290 ( -0.000 0.000 -3.434) 3.434 3.373 ( -0.000 0.000 -7.532) 7.532 3.373 ( -0.000 0.000 -7.532) 7.532 3.504 ( -0.000 0.000 -9.475) 9.475 3.785 ( -0.000 0.000 -2.932) 2.932 3.785 ( -0.000 0.000 -2.932) 2.932 3.809 ( 0.000 -0.000 8.647) 8.647 4.136 ( 0.000 -0.000 2.180) 2.180 4.233 ( 0.000 -0.000 5.771) 5.771 4.233 ( 0.000 -0.000 5.771) 5.771 4.828 ( -0.000 0.000 -1.503) 1.503 4.828 ( 0.000 0.000 -1.503) 1.503 4.881 ( -0.000 0.000 -8.556) 8.556 5.245 ( 0.000 -0.000 -0.169) 0.169 5.245 ( 0.000 0.000 -0.169) 0.169 5.333 ( 0.000 -0.000 13.507) 13.507 5.369 ( -0.000 0.000 -4.961) 4.961 5.643 ( -0.000 -0.000 1.353) 1.353 5.643 ( 0.000 0.000 1.353) 1.353 5.857 ( 0.000 0.000 -3.817) 3.817 5.857 ( 0.000 0.000 -3.817) 3.817 5.957 ( -0.000 0.000 -4.633) 4.633 6.282 ( -0.000 0.000 -2.587) 2.587 6.282 ( 0.000 0.000 -2.587) 2.587 6.747 ( -0.000 0.000 -4.606) 4.606 7.587 ( -0.000 0.000 -12.953) 12.953 7.587 ( -0.000 0.000 -12.953) 12.953 7.699 ( 0.000 -0.000 11.861) 11.861 7.699 ( 0.000 -0.000 11.861) 11.861 8.629 ( 0.000 -0.000 5.094) 5.094 8.857 ( 0.000 -0.000 18.171) 18.171 9.085 ( -0.000 0.000 -14.564) 14.564 9.249 ( 0.000 -0.000 2.833) 2.833 9.552 ( 0.000 -0.000 14.079) 14.079 9.552 ( 0.000 -0.000 14.079) 14.079 10.065 ( -0.000 0.000 -3.824) 3.824 10.065 ( 0.000 0.000 -3.824) 3.824 10.695 ( -0.000 -0.000 -4.302) 4.302 10.695 ( -0.000 0.000 -4.302) 4.302 11.057 ( 0.000 0.000 -1.590) 1.590 11.057 ( 0.000 0.000 -1.590) 1.590 11.570 ( -0.000 -0.000 -0.869) 0.869 11.570 ( 0.000 0.000 -0.869) 0.869 11.734 ( -0.000 0.000 -5.578) 5.578 11.734 ( -0.000 0.000 -5.578) 5.578 11.799 ( 0.000 -0.000 1.521) 1.521 11.902 ( 0.000 -0.000 4.082) 4.082 12.519 ( 0.000 -0.000 4.631) 4.631 12.896 ( -0.000 0.000 -12.087) 12.087 13.944 ( 0.000 -0.000 -5.411) 5.411 13.944 ( 0.000 0.000 -5.411) 5.411 14.406 ( 0.000 -0.000 13.441) 13.441 14.406 ( 0.000 -0.000 13.441) 13.441 14.904 ( 0.000 -0.000 6.167) 6.167 15.360 ( 0.000 0.000 -8.673) 8.673 15.360 ( -0.000 0.000 -8.673) 8.673 15.657 ( 0.000 -0.000 2.078) 2.078 15.954 ( 0.000 -0.000 0.158) 0.158 16.836 ( 0.000 -0.000 18.101) 18.101 16.836 ( 0.000 0.000 18.101) 18.101 18.624 ( -0.000 0.000 -12.292) 12.292 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 6.839 3.948 26.947) 28.080 1.705 ( 9.420 5.439 29.374) 31.323 2.687 ( 6.082 3.511 28.549) 29.400 2.998 ( -7.435 -4.293 2.459) 8.930 3.122 ( -11.021 -6.363 -8.144) 15.109 3.304 ( 4.981 2.876 -3.337) 6.650 3.363 ( 7.545 4.356 3.591) 9.423 3.382 ( 3.690 2.131 -4.803) 6.421 3.413 ( 6.438 3.717 -4.357) 8.617 3.726 ( -1.608 -0.929 0.093) 1.859 3.792 ( 4.267 2.463 -3.906) 6.288 3.958 ( 3.485 2.012 5.946) 7.179 4.096 ( -4.584 -2.647 -1.227) 5.434 4.283 ( -0.371 -0.214 -0.181) 0.465 4.298 ( 2.171 1.254 1.606) 2.977 4.740 ( -2.693 -1.555 -3.846) 4.945 4.774 ( -3.683 -2.126 -1.963) 4.684 4.793 ( -0.634 -0.366 -5.892) 5.937 5.035 ( -15.067 -8.699 -3.606) 17.768 5.379 ( 7.307 4.219 2.287) 8.742 5.412 ( 5.540 3.198 2.639) 6.920 5.478 ( -3.895 -2.249 15.389) 16.033 5.651 ( 0.700 0.404 1.731) 1.910 5.722 ( 2.726 1.574 2.994) 4.344 5.777 ( -1.290 -0.745 -3.709) 3.997 5.832 ( 0.579 0.334 -3.541) 3.603 5.934 ( 3.769 2.176 -4.437) 6.215 6.207 ( -3.243 -1.872 -1.860) 4.181 6.247 ( -1.352 -0.780 -3.176) 3.539 6.646 ( -2.958 -1.708 -5.790) 6.722 7.413 ( 0.847 0.489 -14.726) 14.758 7.438 ( 0.962 0.555 -12.981) 13.029 7.794 ( -3.047 -1.759 11.305) 11.840 7.875 ( 0.037 0.021 12.537) 12.537 8.704 ( 1.039 0.600 4.750) 4.899 8.886 ( -0.731 -0.422 -15.768) 15.791 9.051 ( -0.956 -0.552 12.805) 12.853 9.260 ( -3.455 -1.995 5.099) 6.474 9.735 ( 0.757 0.437 13.250) 13.279 9.779 ( 4.294 2.479 13.368) 14.258 9.932 ( -4.410 -2.546 -4.712) 6.938 10.048 ( 0.610 0.352 -4.818) 4.869 10.613 ( -1.448 -0.836 -1.311) 2.124 10.704 ( 1.875 1.083 -1.919) 2.893 11.016 ( -0.049 -0.028 -5.109) 5.110 11.027 ( 1.719 0.992 -4.243) 4.684 11.502 ( -1.842 -1.063 -1.565) 2.641 11.635 ( 2.368 1.367 0.986) 2.907 11.655 ( -0.536 -0.309 -4.888) 4.927 11.711 ( 1.817 1.049 -1.329) 2.483 11.858 ( 2.269 1.310 3.513) 4.382 11.963 ( 0.147 0.085 4.777) 4.780 12.579 ( 0.970 0.560 3.844) 4.003 12.702 ( -2.668 -1.540 -13.766) 14.106 13.651 ( -6.017 -3.474 -12.352) 14.172 14.022 ( 7.250 4.186 -8.797) 12.144 14.453 ( -5.484 -3.166 5.913) 8.664 14.595 ( 2.761 1.594 8.862) 9.418 14.997 ( -2.338 -1.350 -2.609) 3.755 15.338 ( -3.081 -1.779 8.609) 9.315 15.372 ( 8.055 4.651 12.135) 15.290 15.728 ( 3.230 1.865 1.998) 4.231 15.954 ( -0.244 -0.141 -0.524) 0.594 16.766 ( -14.731 -8.505 13.618) 21.790 17.347 ( 16.179 9.341 16.367) 24.838 18.410 ( -4.149 -2.395 -15.505) 16.229 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 11.022 6.363 19.470) 23.260 2.242 ( 9.222 5.324 24.759) 26.952 2.566 ( -15.565 -8.987 -4.273) 18.474 2.737 ( -15.778 -9.110 -7.751) 19.799 3.230 ( 4.656 2.688 9.773) 11.154 3.285 ( 0.632 0.365 -1.905) 2.040 3.516 ( 8.217 4.744 2.233) 9.748 3.561 ( 9.918 5.726 0.739) 11.477 3.708 ( -0.706 -0.408 1.217) 1.465 3.729 ( 12.328 7.117 12.762) 19.118 3.841 ( 5.363 3.096 -4.514) 7.663 3.949 ( -5.463 -3.154 -4.678) 7.854 4.090 ( 4.683 2.704 2.839) 6.107 4.163 ( -7.179 -4.145 -5.354) 9.868 4.392 ( 4.520 2.610 4.431) 6.847 4.543 ( -18.872 -10.896 -9.979) 23.968 4.658 ( -4.811 -2.778 -1.762) 5.828 4.705 ( -6.167 -3.561 3.920) 8.129 4.726 ( 1.069 0.617 -5.741) 5.873 5.522 ( -3.008 -1.737 7.041) 7.851 5.571 ( 1.671 0.965 8.142) 8.368 5.607 ( 6.204 3.582 2.772) 7.682 5.665 ( 1.395 0.805 0.510) 1.689 5.753 ( 1.980 1.143 0.119) 2.289 5.790 ( 0.351 0.203 -0.959) 1.041 5.819 ( 1.162 0.671 1.114) 1.744 6.006 ( 7.737 4.467 -2.884) 9.387 6.128 ( -2.946 -1.701 0.804) 3.496 6.148 ( -4.373 -2.525 -3.313) 6.039 6.508 ( -3.657 -2.111 -5.187) 6.688 7.262 ( 2.534 1.463 -14.601) 14.891 7.319 ( 1.683 0.972 -9.743) 9.935 7.860 ( -3.017 -1.742 9.045) 9.693 8.001 ( -1.777 -1.026 10.221) 10.425 8.662 ( -0.059 -0.034 -15.923) 15.923 8.804 ( 1.313 0.758 5.437) 5.645 9.076 ( -6.009 -3.469 2.829) 7.493 9.295 ( -2.045 -1.181 9.449) 9.739 9.745 ( -4.808 -2.776 -7.236) 9.121 9.863 ( -0.551 -0.318 2.271) 2.358 9.996 ( -1.752 -1.011 2.755) 3.418 10.044 ( 3.511 2.027 11.361) 12.062 10.606 ( 0.963 0.556 0.466) 1.205 10.717 ( -0.408 -0.235 1.473) 1.546 10.968 ( 3.149 1.818 -5.148) 6.302 11.030 ( 3.454 1.994 -3.919) 5.591 11.455 ( -1.341 -0.774 -1.681) 2.285 11.581 ( -1.970 -1.138 -1.626) 2.797 11.691 ( 2.209 1.275 -0.104) 2.552 11.755 ( 2.578 1.489 0.377) 3.001 11.963 ( 2.086 1.204 5.192) 5.723 12.020 ( 0.628 0.362 3.379) 3.455 12.479 ( -2.213 -1.278 -12.905) 13.156 12.655 ( 2.302 1.329 3.000) 4.008 13.440 ( -1.347 -0.778 -9.608) 9.733 13.995 ( 2.825 1.631 -10.637) 11.126 14.423 ( -3.293 -1.901 2.230) 4.408 14.647 ( 3.416 1.972 -9.995) 10.745 14.901 ( -1.918 -1.107 0.335) 2.240 15.469 ( -5.386 -3.110 21.015) 21.916 15.734 ( 7.663 4.424 14.048) 16.603 15.833 ( 2.619 1.512 7.552) 8.135 15.930 ( -1.734 -1.001 0.339) 2.030 16.594 ( -16.383 -9.459 9.479) 21.159 17.847 ( 15.830 9.140 11.649) 21.675 18.071 ( -8.662 -5.001 -18.300) 20.855 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -20.777 -11.996 -3.270) 24.213 2.215 ( -20.411 -11.784 -5.730) 24.255 2.532 ( 12.960 7.483 11.488) 18.866 2.777 ( 7.968 4.600 21.172) 23.085 3.281 ( -1.345 -0.776 0.117) 1.557 3.363 ( 2.154 1.244 4.841) 5.442 3.642 ( -23.052 -13.309 3.014) 26.788 3.643 ( -4.811 -2.778 1.156) 5.674 3.685 ( 1.665 0.961 -5.551) 5.874 3.777 ( 11.621 6.710 0.924) 13.451 3.865 ( -4.462 -2.576 -5.249) 7.355 3.919 ( -6.508 -3.757 -10.580) 12.977 3.998 ( 6.120 3.534 0.048) 7.067 4.189 ( 6.088 3.515 -5.296) 8.802 4.207 ( -0.020 -0.012 4.653) 4.653 4.583 ( 0.054 0.031 -1.341) 1.342 4.585 ( -6.443 -3.720 0.541) 7.460 4.633 ( 9.151 5.283 10.893) 15.176 4.776 ( 4.212 2.432 -0.434) 4.883 5.477 ( -6.982 -4.031 5.066) 9.522 5.578 ( -2.012 -1.162 -2.226) 3.217 5.706 ( 2.357 1.361 4.646) 5.384 5.756 ( -3.338 -1.927 -0.493) 3.886 5.785 ( 3.783 2.184 -0.482) 4.394 5.819 ( -0.999 -0.577 0.365) 1.210 5.890 ( 6.806 3.929 0.599) 7.882 5.995 ( -4.455 -2.572 -0.577) 5.177 6.140 ( 1.678 0.969 1.276) 2.320 6.169 ( 9.404 5.430 -0.188) 10.861 6.381 ( -3.509 -2.026 -3.195) 5.160 7.168 ( 4.441 2.564 -10.887) 12.034 7.274 ( 2.553 1.474 -4.005) 4.973 7.896 ( -2.103 -1.214 4.832) 5.408 8.054 ( -2.924 -1.688 5.699) 6.624 8.485 ( -0.909 -0.525 -9.764) 9.821 8.915 ( 3.689 2.130 3.803) 5.710 8.950 ( -7.994 -4.615 1.028) 9.288 9.363 ( -1.049 -0.605 5.532) 5.663 9.559 ( -5.309 -3.065 -5.666) 8.347 9.759 ( -5.112 -2.951 -4.868) 7.651 10.061 ( -1.335 -0.771 7.996) 8.143 10.157 ( -0.601 -0.347 1.202) 1.389 10.651 ( 3.122 1.803 -0.112) 3.607 10.750 ( 0.002 0.001 6.019) 6.019 11.028 ( 4.354 2.514 0.320) 5.038 11.048 ( 1.824 1.053 -2.688) 3.415 11.403 ( 0.064 0.037 -3.337) 3.338 11.537 ( -0.507 -0.293 -1.442) 1.557 11.747 ( 2.350 1.357 2.959) 4.015 11.798 ( 0.864 0.499 0.226) 1.023 12.033 ( -1.329 -0.767 3.123) 3.480 12.072 ( 1.702 0.983 0.399) 2.005 12.324 ( 0.767 0.443 -8.060) 8.108 12.745 ( 3.863 2.230 1.709) 4.777 13.352 ( 1.927 1.113 -6.028) 6.425 13.918 ( 3.353 1.936 -10.252) 10.959 14.361 ( -8.201 -4.735 8.102) 12.463 14.527 ( 2.535 1.464 -17.278) 17.525 14.966 ( 6.699 3.867 0.913) 7.788 15.507 ( -9.005 -5.199 7.868) 13.039 15.901 ( -1.179 -0.681 -0.582) 1.481 15.945 ( -1.637 -0.945 6.793) 7.051 16.073 ( 0.025 0.014 25.032) 25.032 16.390 ( -12.722 -7.345 7.969) 16.712 17.611 ( -13.138 -7.585 -20.299) 25.342 18.253 ( 13.522 7.807 6.112) 16.767 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -24.959 -14.410 -1.454) 28.856 1.708 ( -25.320 -14.618 -0.289) 29.238 2.859 ( -40.179 -23.197 2.175) 46.445 2.908 ( 13.634 7.871 5.547) 16.691 3.143 ( 5.255 3.034 12.177) 13.606 3.386 ( -1.020 -0.589 4.760) 4.904 3.466 ( -0.157 -0.091 3.265) 3.270 3.533 ( -3.007 -1.736 0.962) 3.603 3.629 ( -2.951 -1.704 -4.517) 5.658 3.697 ( -2.209 -1.275 -2.966) 3.912 3.772 ( 0.335 0.194 -7.823) 7.833 3.923 ( 2.726 1.574 -3.585) 4.771 4.071 ( -0.098 -0.057 0.797) 0.805 4.249 ( 3.017 1.742 2.859) 4.507 4.323 ( 2.568 1.483 -2.684) 4.000 4.519 ( 2.438 1.408 1.519) 3.199 4.605 ( 3.494 2.017 -2.094) 4.545 4.868 ( 4.599 2.655 1.258) 5.457 4.901 ( 5.349 3.088 5.381) 8.192 5.426 ( -2.181 -1.259 2.967) 3.892 5.512 ( -2.244 -1.296 -1.714) 3.107 5.641 ( -7.593 -4.384 1.167) 8.845 5.744 ( -0.873 -0.504 -0.421) 1.092 5.754 ( -5.958 -3.440 -6.789) 9.665 5.848 ( 3.421 1.975 -1.585) 4.256 5.858 ( 2.824 1.630 1.791) 3.720 6.132 ( 6.340 3.660 3.494) 8.111 6.153 ( 0.371 0.214 -3.463) 3.489 6.306 ( -1.441 -0.832 -0.826) 1.858 6.378 ( 10.814 6.243 0.592) 12.501 7.182 ( 5.977 3.451 -3.550) 7.761 7.322 ( 2.901 1.675 2.588) 4.233 7.891 ( -0.875 -0.505 -0.936) 1.377 8.025 ( -3.311 -1.912 -0.354) 3.840 8.405 ( -1.107 -0.639 0.610) 1.417 8.800 ( -7.620 -4.400 0.345) 8.806 9.035 ( 4.450 2.569 1.845) 5.460 9.386 ( -0.729 -0.421 0.940) 1.262 9.411 ( -4.865 -2.809 -0.915) 5.691 9.590 ( -7.455 -4.304 -1.167) 8.687 10.097 ( -1.240 -0.716 -4.875) 5.080 10.113 ( -1.094 -0.631 4.583) 4.754 10.718 ( 4.285 2.474 -1.689) 5.228 10.855 ( 1.090 0.630 7.467) 7.573 11.025 ( -0.895 -0.517 -1.977) 2.231 11.058 ( -2.896 -1.672 0.598) 3.396 11.438 ( 6.800 3.926 -1.307) 7.960 11.530 ( 1.153 0.666 -0.533) 1.434 11.786 ( -1.473 -0.850 -1.117) 2.035 11.860 ( 2.788 1.610 5.350) 6.244 11.981 ( -2.382 -1.375 -3.038) 4.098 12.068 ( -0.334 -0.193 -3.981) 4.000 12.315 ( 1.720 0.993 0.734) 2.117 12.855 ( 6.062 3.500 -0.318) 7.007 13.362 ( 4.161 2.403 -1.701) 5.097 13.885 ( 1.156 0.668 -2.413) 2.758 14.344 ( 2.338 1.350 -18.960) 19.152 14.357 ( -4.115 -2.376 12.623) 13.488 15.147 ( 10.453 6.035 -0.696) 12.091 15.360 ( -12.836 -7.411 5.488) 15.805 15.808 ( -11.762 -6.791 -2.259) 13.768 15.852 ( -0.857 -0.495 -4.549) 4.655 16.340 ( -4.515 -2.607 8.713) 10.154 16.388 ( -2.834 -1.636 28.386) 28.574 17.056 ( -16.618 -9.595 -20.196) 27.859 18.535 ( 10.485 6.053 0.633) 12.123 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -25.638 -14.802 6.702) 30.354 1.245 ( -26.515 -15.308 11.803) 32.813 2.100 ( -43.365 -25.037 16.375) 52.683 3.186 ( 10.578 6.107 -3.530) 12.715 3.271 ( 2.282 1.317 -0.388) 2.663 3.375 ( -2.995 -1.729 0.927) 3.580 3.417 ( -2.760 -1.593 -1.195) 3.403 3.548 ( -0.586 -0.339 3.426) 3.492 3.638 ( -1.193 -0.689 -7.699) 7.821 3.648 ( 4.482 2.587 4.405) 6.796 3.783 ( 4.434 2.560 4.364) 6.728 3.836 ( -3.618 -2.089 -6.748) 7.937 4.045 ( -3.646 -2.105 4.554) 6.202 4.223 ( -7.840 -4.526 1.578) 9.190 4.317 ( -0.193 -0.112 -1.284) 1.303 4.664 ( 8.166 4.715 -1.332) 9.523 4.684 ( 6.794 3.923 -1.050) 7.915 4.984 ( 0.865 0.499 0.363) 1.062 4.995 ( 4.447 2.568 4.682) 6.949 5.411 ( -5.258 -3.036 -3.686) 7.103 5.446 ( 2.288 1.321 -4.143) 4.914 5.484 ( -7.489 -4.324 0.063) 8.648 5.605 ( -0.648 -0.374 -4.177) 4.243 5.716 ( -1.385 -0.800 0.059) 1.600 5.877 ( 2.396 1.383 -3.398) 4.382 5.921 ( 1.305 0.753 0.641) 1.637 6.100 ( -0.923 -0.533 -3.241) 3.412 6.264 ( 4.094 2.364 0.716) 4.781 6.279 ( 0.640 0.369 -2.616) 2.719 6.593 ( 9.613 5.550 0.122) 11.100 7.307 ( 5.964 3.443 3.825) 7.877 7.439 ( 1.869 1.079 7.801) 8.094 7.836 ( 0.070 0.040 -6.653) 6.653 7.920 ( -3.061 -1.767 -5.938) 6.911 8.459 ( -0.782 -0.452 10.893) 10.930 8.667 ( -5.819 -3.360 0.478) 6.736 9.130 ( 3.511 2.027 0.632) 4.103 9.351 ( -0.539 -0.311 -5.060) 5.098 9.355 ( -3.598 -2.077 5.708) 7.060 9.460 ( -7.370 -4.255 5.448) 10.105 10.037 ( 1.765 1.019 -4.876) 5.284 10.138 ( -0.375 -0.217 1.754) 1.807 10.751 ( 2.895 1.671 -5.717) 6.622 10.920 ( -1.068 -0.617 -2.385) 2.685 10.997 ( -0.043 -0.025 0.594) 0.596 11.004 ( -2.390 -1.380 5.859) 6.476 11.562 ( 1.829 1.056 0.275) 2.130 11.577 ( 5.740 3.314 0.243) 6.632 11.719 ( -2.099 -1.212 -2.778) 3.687 11.888 ( -1.867 -1.078 -0.846) 2.316 11.957 ( 0.036 0.021 -0.212) 0.216 11.973 ( -2.031 -1.173 -6.208) 6.636 12.376 ( 1.093 0.631 4.131) 4.320 12.958 ( 6.211 3.586 -3.858) 8.144 13.500 ( 7.270 4.198 6.382) 10.546 13.900 ( -3.797 -2.192 9.421) 10.391 14.178 ( 4.379 2.528 -16.994) 17.730 14.493 ( 0.700 0.404 10.634) 10.665 15.162 ( -14.463 -8.350 7.210) 18.190 15.308 ( 8.895 5.135 -9.908) 14.271 15.582 ( -4.093 -2.363 0.095) 4.727 15.743 ( -1.545 -0.892 -9.247) 9.418 16.372 ( -2.822 -1.629 8.343) 8.957 16.482 ( -17.377 -10.032 -15.356) 25.267 16.642 ( -5.943 -3.431 25.972) 26.863 18.688 ( 7.196 4.155 -4.332) 9.370 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -0.000 1.895 27.959) 28.023 2.050 ( -0.000 6.747 27.928) 28.731 2.945 ( 0.000 0.083 8.037) 8.037 3.058 ( 0.000 -2.678 -0.661) 2.758 3.135 ( 0.000 -4.179 -4.109) 5.861 3.231 ( -0.000 2.024 -8.607) 8.842 3.318 ( -0.000 10.525 2.712) 10.868 3.361 ( -0.000 5.075 -1.554) 5.307 3.477 ( -0.000 10.031 21.087) 23.351 3.657 ( 0.000 -5.989 -1.993) 6.312 3.775 ( -0.000 3.394 -1.847) 3.864 4.028 ( -0.000 1.267 4.244) 4.429 4.066 ( 0.000 -7.190 -3.714) 8.092 4.269 ( -0.000 4.364 -2.474) 5.016 4.304 ( -0.000 1.821 -0.673) 1.942 4.671 ( 0.000 -0.971 -6.713) 6.783 4.708 ( 0.000 -5.919 -1.702) 6.158 4.779 ( 0.000 -1.355 -2.305) 2.674 5.204 ( 0.000 -4.279 1.133) 4.426 5.246 ( 0.000 -1.834 2.776) 3.327 5.469 ( -0.000 6.482 3.541) 7.386 5.625 ( 0.000 -6.193 5.505) 8.286 5.682 ( 0.000 -2.893 7.841) 8.358 5.739 ( 0.000 -1.302 1.488) 1.977 5.775 ( -0.000 4.047 2.685) 4.856 5.799 ( -0.000 1.932 -3.454) 3.958 5.876 ( -0.000 2.993 -3.128) 4.330 6.190 ( 0.000 -2.561 -1.341) 2.890 6.212 ( 0.000 -1.632 -2.629) 3.094 6.559 ( 0.000 -2.132 -8.001) 8.281 7.221 ( 0.000 -0.962 -13.396) 13.431 7.293 ( -0.000 3.293 -12.032) 12.474 7.906 ( 0.000 -5.188 8.707) 10.135 8.033 ( -0.000 2.634 9.640) 9.994 8.652 ( -0.000 0.938 -13.782) 13.814 8.809 ( 0.000 -2.437 5.135) 5.684 9.167 ( 0.000 -2.215 5.842) 6.248 9.344 ( 0.000 -2.495 7.051) 7.480 9.808 ( 0.000 -4.080 -4.399) 6.000 9.894 ( -0.000 3.440 3.807) 5.131 9.964 ( 0.000 -1.209 11.918) 11.979 10.030 ( -0.000 1.847 3.535) 3.988 10.623 ( 0.000 -0.232 1.692) 1.708 10.687 ( -0.000 2.073 -0.343) 2.101 10.916 ( 0.000 -2.245 -6.514) 6.890 10.976 ( -0.000 3.544 -6.490) 7.394 11.512 ( -0.000 3.246 -2.521) 4.110 11.562 ( -0.000 4.245 -6.433) 7.708 11.676 ( 0.000 -0.709 -0.083) 0.714 11.680 ( -0.000 0.685 1.242) 1.419 11.930 ( 0.000 -0.161 8.958) 8.959 12.021 ( 0.000 -1.026 4.479) 4.595 12.523 ( 0.000 -2.517 -14.513) 14.730 12.617 ( -0.000 1.408 2.402) 2.784 13.486 ( 0.000 -9.306 -9.745) 13.475 13.903 ( -0.000 14.097 -13.781) 19.713 14.482 ( 0.000 -9.756 -0.719) 9.783 14.557 ( -0.000 1.787 -6.480) 6.722 15.074 ( -0.000 0.898 1.292) 1.573 15.355 ( 0.000 -14.048 21.275) 25.495 15.745 ( -0.000 15.967 24.575) 29.307 15.754 ( -0.000 0.257 4.591) 4.598 15.974 ( -0.000 4.649 -0.648) 4.694 16.974 ( 0.000 -12.451 10.713) 16.426 17.479 ( -0.000 13.014 12.903) 18.326 18.203 ( 0.000 -4.461 -17.991) 18.536 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 2.489 3.291 21.905) 22.290 2.470 ( 4.843 3.153 22.221) 22.960 2.754 ( -18.656 -2.643 0.922) 18.865 2.865 ( -16.458 -3.989 -2.440) 17.109 3.175 ( 7.216 -1.512 0.264) 7.378 3.352 ( 8.793 6.910 1.802) 11.327 3.409 ( 4.179 4.244 0.858) 6.018 3.474 ( 7.578 5.829 -0.123) 9.561 3.606 ( 6.241 -5.677 -3.431) 9.108 3.756 ( 1.120 0.107 -3.990) 4.145 3.899 ( 0.470 4.900 12.564) 13.494 3.927 ( -2.226 -1.884 -1.325) 3.204 4.050 ( 3.029 0.406 -1.134) 3.260 4.235 ( -6.293 0.964 -0.321) 6.374 4.401 ( 5.393 6.912 5.686) 10.450 4.585 ( -1.669 -0.095 -6.054) 6.281 4.616 ( -6.004 -5.920 -1.744) 8.611 4.689 ( -3.328 -4.492 -2.662) 6.192 4.936 ( -17.815 -1.406 3.211) 18.156 5.476 ( 13.011 -0.725 3.064) 13.386 5.562 ( -0.417 -2.780 1.333) 3.112 5.622 ( 4.196 0.593 2.086) 4.723 5.717 ( 1.966 -1.227 0.984) 2.517 5.741 ( -3.957 -0.143 1.172) 4.130 5.805 ( -0.463 -0.357 2.188) 2.265 5.842 ( 0.994 1.775 2.004) 2.856 5.909 ( 4.677 2.701 -1.676) 5.655 6.146 ( -1.983 -2.214 -0.753) 3.066 6.153 ( -1.798 -1.933 -0.437) 2.676 6.437 ( -0.407 -1.534 -7.749) 7.910 7.078 ( 1.231 0.264 -10.016) 10.094 7.212 ( 1.481 3.441 -6.870) 7.825 7.936 ( -0.561 -4.738 3.918) 6.173 8.135 ( -1.855 2.571 4.843) 5.789 8.502 ( -0.116 0.435 -9.626) 9.637 8.862 ( 0.237 -2.778 6.301) 6.891 9.153 ( -4.140 -4.388 2.030) 6.365 9.391 ( -0.754 -2.150 4.524) 5.066 9.681 ( -2.176 -4.791 -5.092) 7.323 9.873 ( -2.392 1.706 -3.881) 4.868 10.095 ( -0.832 -1.564 9.242) 9.410 10.164 ( 0.335 2.429 8.884) 9.216 10.623 ( -2.024 0.945 0.778) 2.365 10.756 ( 1.590 1.193 4.469) 4.892 10.839 ( 4.604 -0.950 -5.167) 6.985 10.960 ( 3.058 4.504 -4.573) 7.110 11.469 ( -3.497 2.660 -3.649) 5.712 11.547 ( 1.019 4.566 -5.058) 6.890 11.680 ( 1.675 -0.310 0.646) 1.822 11.724 ( 2.341 1.912 0.030) 3.023 12.042 ( -0.467 -1.649 5.200) 5.475 12.057 ( 0.250 -0.177 6.063) 6.071 12.326 ( -0.517 -2.210 -11.571) 11.791 12.666 ( 1.395 2.171 1.188) 2.841 13.324 ( 0.226 -5.350 -5.210) 7.472 13.855 ( 0.897 9.004 -11.829) 14.894 14.374 ( 2.326 -5.973 -7.127) 9.585 14.502 ( 1.674 6.555 -9.549) 11.703 15.018 ( -8.275 -4.150 6.551) 11.341 15.566 ( 8.607 -15.197 15.980) 23.672 15.793 ( -2.222 -2.707 6.443) 7.333 16.017 ( -2.300 6.189 3.251) 7.360 16.199 ( -2.369 15.840 26.197) 30.705 16.854 ( -14.059 -10.621 6.756) 18.871 17.819 ( 11.780 7.726 5.553) 15.143 17.888 ( -3.879 -5.145 -17.901) 19.025 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -22.590 -6.389 1.392) 23.517 2.443 ( -22.572 -4.560 0.595) 23.035 2.613 ( 5.366 4.192 13.135) 14.795 2.954 ( 6.577 0.830 20.450) 21.498 3.216 ( 3.244 -6.012 -0.735) 6.871 3.472 ( -1.153 0.749 2.960) 3.264 3.524 ( 5.027 0.212 -2.618) 5.672 3.621 ( 6.119 0.363 -2.792) 6.736 3.674 ( 9.170 1.672 -0.090) 9.321 3.756 ( -0.298 -1.296 -2.996) 3.277 3.800 ( 1.913 0.571 -2.922) 3.539 3.984 ( 2.274 6.875 -2.890) 7.797 4.059 ( -7.472 1.449 0.695) 7.643 4.147 ( -19.384 -10.608 1.036) 22.121 4.293 ( -3.820 0.097 1.800) 4.224 4.477 ( -0.315 -5.926 -3.163) 6.724 4.635 ( 1.968 4.040 -0.648) 4.540 4.730 ( 3.618 10.491 6.606) 12.915 4.819 ( -4.981 -1.360 5.345) 7.432 5.495 ( -1.161 -6.869 -0.183) 6.968 5.618 ( -1.792 1.204 -0.947) 2.357 5.676 ( 4.432 -3.012 -0.851) 5.426 5.740 ( 3.110 -1.972 -1.603) 4.016 5.754 ( 1.605 1.248 1.423) 2.482 5.839 ( 2.212 0.786 0.420) 2.385 5.844 ( -1.662 1.337 -0.252) 2.147 5.992 ( 3.848 1.840 -2.048) 4.731 6.103 ( 2.054 0.315 0.275) 2.096 6.133 ( 0.422 0.128 -0.544) 0.700 6.344 ( -0.152 -0.278 -4.792) 4.803 7.032 ( 3.120 1.756 -3.289) 4.862 7.233 ( 2.800 2.569 0.976) 3.923 7.908 ( -0.174 -3.221 -1.918) 3.752 8.135 ( -3.581 2.077 -1.542) 4.418 8.438 ( -0.793 -0.224 0.741) 1.108 8.926 ( 2.192 -1.703 4.216) 5.048 9.041 ( -7.275 -4.560 0.771) 8.620 9.393 ( -0.172 -2.597 0.216) 2.611 9.559 ( -3.857 -2.646 -1.462) 4.901 9.790 ( -5.311 0.115 -0.966) 5.400 10.127 ( -1.586 -3.366 0.852) 3.817 10.213 ( -3.774 1.556 1.939) 4.519 10.627 ( 0.824 1.234 -0.043) 1.484 10.799 ( 2.637 -2.209 3.059) 4.604 10.971 ( 4.055 2.579 3.702) 6.066 11.030 ( 6.996 4.406 0.555) 8.287 11.366 ( -4.641 -0.496 -4.235) 6.303 11.541 ( -0.508 5.030 -2.754) 5.757 11.728 ( 3.568 -0.066 0.109) 3.571 11.781 ( 3.118 2.948 -0.378) 4.308 12.033 ( -0.599 -2.220 -2.246) 3.214 12.078 ( -1.378 0.974 -3.752) 4.114 12.262 ( 1.426 -1.513 3.813) 4.343 12.720 ( 2.672 2.555 -0.678) 3.759 13.273 ( 1.959 -2.294 -0.648) 3.086 13.824 ( 1.190 6.737 -4.713) 8.308 14.244 ( 3.047 -2.543 -14.535) 15.067 14.494 ( 0.188 7.532 -4.689) 8.874 14.979 ( -3.023 -4.747 8.126) 9.885 15.667 ( -1.231 -7.452 7.099) 10.366 15.789 ( 0.245 -8.354 2.366) 8.686 16.087 ( -4.045 0.845 8.756) 9.682 16.530 ( -12.029 0.879 14.180) 18.616 16.641 ( -9.651 1.264 13.972) 17.028 17.462 ( -9.689 -7.468 -19.654) 23.150 18.152 ( 14.078 6.027 1.548) 15.392 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -27.519 -5.713 3.976) 28.385 2.065 ( -26.290 -6.459 6.860) 27.927 2.867 ( 8.935 1.565 5.034) 10.374 3.142 ( -2.218 -7.960 -4.106) 9.227 3.276 ( 5.610 -3.613 14.961) 16.381 3.370 ( -11.937 -8.335 -1.898) 14.682 3.459 ( -11.586 -11.893 2.106) 16.737 3.592 ( -6.356 -0.721 -1.901) 6.673 3.647 ( 2.416 3.925 3.993) 6.098 3.666 ( -0.346 -1.559 -3.525) 3.870 3.860 ( -10.361 5.001 1.738) 11.635 3.922 ( 1.815 8.687 -0.427) 8.885 4.021 ( 3.513 4.979 -3.194) 6.880 4.188 ( 12.335 4.132 -1.458) 13.090 4.288 ( -1.923 -2.962 2.730) 4.464 4.424 ( 3.879 -6.230 -0.891) 7.393 4.617 ( -2.437 4.057 -3.149) 5.684 4.848 ( 3.416 -1.388 4.917) 6.146 4.944 ( 1.987 4.256 3.947) 6.135 5.393 ( 0.511 -6.520 -6.476) 9.204 5.551 ( -3.323 1.377 -0.735) 3.671 5.664 ( -2.750 -2.193 -3.697) 5.103 5.713 ( -1.786 -3.423 0.480) 3.891 5.776 ( 0.466 0.503 -1.352) 1.516 5.811 ( -3.243 2.684 -3.403) 5.412 5.852 ( 1.810 1.606 0.980) 2.611 6.067 ( 5.705 -0.025 -1.922) 6.020 6.111 ( 2.850 2.312 -1.916) 4.140 6.263 ( 10.664 2.874 1.129) 11.102 6.295 ( -0.993 0.678 -3.138) 3.360 7.124 ( 5.238 2.717 4.557) 7.455 7.355 ( 3.299 1.141 7.972) 8.703 7.831 ( 0.350 -1.238 -7.491) 7.600 8.033 ( -4.215 1.020 -7.138) 8.352 8.492 ( -1.204 -0.659 10.627) 10.715 8.890 ( -8.216 -3.484 -0.086) 8.925 9.002 ( 4.105 -0.801 1.783) 4.547 9.352 ( 0.058 -2.119 -3.508) 4.099 9.489 ( -4.201 -1.062 2.744) 5.129 9.704 ( -7.882 -0.616 4.053) 8.885 10.027 ( -1.271 -1.660 -6.829) 7.141 10.187 ( -2.930 0.127 1.168) 3.157 10.657 ( 2.469 1.186 -1.568) 3.156 10.853 ( 3.925 -4.713 0.388) 6.145 11.028 ( -1.312 1.435 3.551) 4.049 11.193 ( -7.260 3.598 3.197) 8.711 11.285 ( 10.256 -1.574 -0.876) 10.413 11.559 ( 0.012 5.507 -1.048) 5.606 11.744 ( 1.075 -1.775 -2.272) 3.077 11.875 ( 4.674 1.969 -0.384) 5.086 11.944 ( -1.512 -0.353 -3.257) 3.608 12.025 ( -0.797 1.575 -4.785) 5.100 12.342 ( 0.966 -1.067 6.581) 6.736 12.775 ( 4.694 2.766 -3.265) 6.352 13.327 ( 3.977 0.081 4.296) 5.854 13.912 ( 2.130 6.695 5.200) 8.741 14.071 ( 2.594 0.697 -18.120) 18.318 14.518 ( -1.227 4.600 2.285) 5.281 15.046 ( 4.725 -2.020 3.797) 6.389 15.608 ( -12.953 -5.657 10.079) 17.360 15.698 ( 1.422 -8.551 -7.353) 11.367 16.025 ( -15.157 1.434 0.823) 15.246 16.378 ( -2.803 -13.093 7.062) 15.137 16.773 ( -6.448 -6.979 0.764) 9.533 17.084 ( -15.246 6.819 4.334) 17.255 18.380 ( 12.869 3.566 -4.034) 13.950 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -27.107 -1.454 10.829) 29.227 1.740 ( -26.869 -5.385 14.106) 30.821 2.767 ( -31.676 -9.832 12.207) 35.342 3.008 ( 6.072 -5.668 -2.335) 8.628 3.170 ( 5.438 -9.179 -4.079) 11.422 3.354 ( 0.564 -4.499 1.350) 4.730 3.465 ( -0.395 -1.428 -0.148) 1.490 3.505 ( -0.328 -0.739 4.354) 4.428 3.613 ( -5.661 0.853 0.172) 5.728 3.693 ( -1.788 3.755 -2.094) 4.656 3.827 ( -2.718 2.461 1.692) 4.038 3.940 ( -4.714 7.998 0.933) 9.331 4.089 ( 2.330 2.752 -1.722) 3.996 4.269 ( -1.399 -4.005 1.695) 4.568 4.296 ( 1.277 -0.310 0.570) 1.432 4.506 ( 10.935 -0.153 -0.662) 10.957 4.619 ( 4.467 3.729 -2.872) 6.489 4.953 ( 2.475 -2.996 1.143) 4.051 5.021 ( 4.206 0.514 6.073) 7.405 5.235 ( 3.188 -7.500 -13.812) 16.037 5.493 ( -6.886 2.209 0.148) 7.233 5.576 ( -6.458 -0.025 -3.596) 7.392 5.600 ( -3.298 3.174 0.023) 4.577 5.755 ( -1.309 0.510 0.669) 1.556 5.811 ( 0.958 1.260 -2.107) 2.635 5.899 ( 2.033 -0.241 -0.178) 2.055 6.065 ( 1.710 1.157 -3.439) 4.011 6.198 ( 3.888 0.104 -1.087) 4.039 6.239 ( 0.454 0.814 -4.023) 4.130 6.469 ( 11.285 2.109 0.780) 11.507 7.326 ( 5.950 3.084 9.282) 11.449 7.531 ( 2.694 -0.690 11.859) 12.181 7.718 ( 0.686 0.566 -11.003) 11.039 7.861 ( -3.978 -0.212 -10.630) 11.352 8.644 ( -0.798 -0.544 16.572) 16.600 8.748 ( -7.058 -1.679 0.198) 7.258 9.078 ( 5.099 -0.900 0.593) 5.212 9.252 ( -0.329 -0.949 -10.240) 10.289 9.497 ( -3.467 -0.571 9.127) 9.780 9.659 ( -8.514 -0.270 9.276) 12.594 9.941 ( 2.180 0.732 -6.833) 7.210 10.159 ( -1.111 -0.382 -0.819) 1.432 10.659 ( 1.444 0.243 -4.111) 4.364 10.840 ( 2.297 -4.965 -2.744) 6.120 11.048 ( -2.998 3.008 0.124) 4.249 11.113 ( -4.319 -1.090 3.620) 5.740 11.460 ( 7.595 -0.758 2.794) 8.128 11.606 ( 2.076 3.338 -0.749) 4.002 11.684 ( -2.078 -1.822 -2.513) 3.736 11.845 ( 0.497 -2.797 -4.221) 5.088 11.929 ( -1.539 1.156 -2.014) 2.786 11.992 ( -1.634 3.774 -2.468) 4.796 12.436 ( 0.651 0.218 7.142) 7.175 12.816 ( 6.021 1.819 -6.862) 9.309 13.519 ( 7.869 3.022 9.898) 13.001 13.908 ( 4.251 1.384 -15.730) 16.353 14.105 ( -0.792 5.234 14.223) 15.176 14.617 ( 1.589 5.356 5.590) 7.903 15.091 ( 2.177 -1.207 -8.688) 9.038 15.437 ( -8.384 -9.556 2.205) 12.903 15.535 ( -7.544 -5.158 0.732) 9.168 15.816 ( -11.477 6.083 -2.590) 13.245 16.378 ( 3.780 -14.839 8.478) 17.503 16.392 ( -9.921 -12.033 -12.775) 20.160 17.184 ( -14.520 10.786 21.711) 28.258 18.498 ( 10.591 1.479 -8.716) 13.796 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 0.000 -2.020 15.562) 15.693 2.711 ( -0.000 1.673 17.015) 17.098 2.994 ( 0.000 -8.444 6.177) 10.462 3.039 ( -0.000 3.981 -0.859) 4.073 3.078 ( -0.000 4.503 3.294) 5.580 3.219 ( -0.000 4.417 1.074) 4.546 3.420 ( 0.000 -6.731 -4.722) 8.222 3.475 ( -0.000 2.166 0.149) 2.171 3.482 ( -0.000 5.205 2.359) 5.715 3.632 ( 0.000 -9.321 -4.472) 10.339 3.914 ( 0.000 -1.359 -0.156) 1.368 3.955 ( -0.000 3.518 -6.357) 7.265 4.136 ( -0.000 2.265 9.490) 9.757 4.237 ( 0.000 -4.643 -3.129) 5.599 4.544 ( 0.000 -0.312 0.356) 0.473 4.561 ( -0.000 5.166 -4.642) 6.946 4.609 ( -0.000 12.734 7.648) 14.854 4.679 ( 0.000 -4.174 -0.028) 4.174 5.215 ( 0.000 -0.305 1.408) 1.441 5.280 ( 0.000 -4.813 5.151) 7.050 5.518 ( 0.000 -7.553 -1.587) 7.718 5.643 ( -0.000 1.944 3.416) 3.931 5.670 ( 0.000 -3.853 -3.545) 5.236 5.774 ( -0.000 2.679 0.089) 2.681 5.803 ( 0.000 -4.728 0.463) 4.750 5.848 ( -0.000 3.303 -1.657) 3.695 5.891 ( -0.000 0.593 0.182) 0.620 6.137 ( 0.000 -1.230 -1.031) 1.604 6.146 ( 0.000 -0.861 -1.628) 1.842 6.333 ( -0.000 0.096 -6.649) 6.650 6.994 ( -0.000 1.057 -2.688) 2.889 7.182 ( -0.000 3.928 -0.515) 3.961 7.909 ( 0.000 -3.932 -2.363) 4.588 8.198 ( -0.000 3.708 -2.068) 4.245 8.447 ( -0.000 0.417 0.374) 0.560 8.899 ( 0.000 -5.373 5.735) 7.859 9.163 ( 0.000 -4.955 0.918) 5.039 9.396 ( 0.000 -3.156 -0.147) 3.160 9.620 ( 0.000 -3.335 -1.596) 3.697 9.875 ( -0.000 1.823 -1.081) 2.120 10.163 ( 0.000 -2.470 2.246) 3.339 10.280 ( -0.000 2.139 4.370) 4.866 10.683 ( -0.000 1.275 -1.478) 1.952 10.746 ( -0.000 0.824 1.706) 1.895 10.767 ( 0.000 -2.192 1.849) 2.867 10.947 ( -0.000 5.466 0.775) 5.521 11.490 ( -0.000 5.026 -3.504) 6.127 11.535 ( -0.000 5.986 -3.322) 6.846 11.652 ( 0.000 -0.399 -0.947) 1.028 11.725 ( -0.000 2.162 -0.827) 2.315 12.041 ( 0.000 -2.513 -0.225) 2.523 12.106 ( -0.000 0.663 -6.392) 6.427 12.242 ( 0.000 -3.227 6.311) 7.088 12.683 ( -0.000 2.437 -0.270) 2.452 13.241 ( 0.000 -4.436 -0.273) 4.444 13.817 ( -0.000 8.713 -5.943) 10.547 14.194 ( 0.000 -2.389 -11.798) 12.037 14.439 ( -0.000 11.099 -10.628) 15.367 15.145 ( 0.000 -5.041 8.026) 9.478 15.506 ( 0.000 -19.073 11.522) 22.283 15.879 ( 0.000 -3.729 7.497) 8.373 16.147 ( -0.000 4.174 6.816) 7.992 16.671 ( -0.000 13.088 23.644) 27.024 16.934 ( 0.000 -11.209 2.910) 11.581 17.605 ( 0.000 -6.497 -18.905) 19.990 17.863 ( -0.000 7.565 1.783) 7.773 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( -1.694 -6.924 3.113) 7.778 2.741 ( -11.853 -3.982 8.034) 14.862 2.791 ( -21.539 1.507 0.003) 21.592 3.034 ( 2.017 -14.380 7.026) 16.131 3.183 ( -0.757 3.299 7.309) 8.055 3.366 ( 3.663 1.112 -1.582) 4.142 3.460 ( 9.856 1.995 -0.552) 10.072 3.519 ( 8.952 -3.861 -1.079) 9.808 3.583 ( 12.085 0.052 -0.820) 12.112 3.647 ( 2.311 4.839 8.487) 10.040 3.814 ( -6.632 -2.494 -2.121) 7.396 3.990 ( 3.240 7.636 -1.794) 8.487 4.124 ( -4.625 -0.343 -3.523) 5.824 4.227 ( 1.548 -3.887 2.103) 4.682 4.401 ( -7.562 -3.637 -5.768) 10.182 4.492 ( -7.969 -2.678 -1.018) 8.469 4.656 ( -1.585 3.514 2.591) 4.645 4.873 ( 1.378 10.699 6.754) 12.727 5.005 ( -14.137 -2.120 3.656) 14.755 5.374 ( 1.141 -11.885 -8.880) 14.880 5.511 ( 12.518 -1.912 0.737) 12.685 5.603 ( -0.395 -1.098 -0.603) 1.314 5.699 ( 2.033 -0.136 1.360) 2.449 5.756 ( 1.019 -1.135 -0.787) 1.716 5.818 ( -0.225 2.356 -0.385) 2.397 5.881 ( 0.348 -1.008 -0.340) 1.119 5.908 ( 4.074 3.244 1.017) 5.306 6.072 ( -1.927 -0.231 -6.035) 6.340 6.111 ( 0.683 0.034 -2.196) 2.300 6.298 ( 0.596 3.131 -2.859) 4.282 7.032 ( 1.076 1.914 5.458) 5.883 7.268 ( 1.932 2.576 6.981) 7.688 7.820 ( 0.237 -1.763 -7.954) 8.150 8.141 ( -2.305 3.314 -8.850) 9.727 8.515 ( -0.272 -0.119 10.157) 10.161 8.920 ( 1.207 -5.587 3.993) 6.973 9.095 ( -4.164 -4.114 -0.096) 5.854 9.350 ( 0.034 -2.393 -3.402) 4.159 9.583 ( -1.801 -1.714 1.569) 2.940 9.878 ( -3.135 1.437 3.052) 4.605 10.098 ( -2.440 -2.645 -5.994) 6.992 10.268 ( -1.587 0.084 -3.938) 4.246 10.665 ( -3.455 0.820 2.361) 4.264 10.744 ( 2.074 -2.738 1.243) 3.653 10.912 ( 10.869 0.313 1.769) 11.016 11.044 ( 0.709 3.782 6.087) 7.201 11.453 ( -6.923 3.904 0.030) 7.948 11.553 ( 0.510 4.779 -2.581) 5.456 11.672 ( 3.189 1.910 -1.247) 3.921 11.741 ( 2.776 2.237 -2.341) 4.265 11.982 ( -1.278 -0.712 -6.098) 6.271 12.022 ( 0.925 -0.095 -4.330) 4.429 12.330 ( -0.055 -2.612 9.195) 9.558 12.695 ( 1.053 2.075 -2.341) 3.301 13.248 ( 1.452 -2.400 4.261) 5.102 13.868 ( 0.459 8.798 2.236) 9.089 14.030 ( 0.234 1.093 -14.550) 14.593 14.440 ( 3.922 13.420 -11.169) 17.895 15.137 ( -7.522 -8.390 11.311) 15.966 15.526 ( 7.598 -14.506 3.582) 16.763 15.895 ( -4.912 -6.493 7.996) 11.412 16.240 ( -2.006 -1.015 7.784) 8.102 16.738 ( -13.752 -8.632 -1.180) 16.280 16.902 ( -1.732 -4.513 -0.136) 4.836 17.402 ( -5.394 6.173 2.092) 8.460 17.988 ( 10.619 3.767 -4.103) 11.991 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -23.640 -2.651 5.727) 24.468 2.487 ( -20.615 -2.436 5.926) 21.588 2.698 ( 7.215 -11.247 -2.813) 13.655 2.896 ( 3.654 -17.122 -7.161) 18.915 3.317 ( 0.552 -2.916 7.963) 8.498 3.442 ( 0.888 3.948 6.188) 7.394 3.548 ( -0.399 -2.690 -4.367) 5.144 3.603 ( 3.577 1.199 0.708) 3.839 3.675 ( 1.313 -0.408 0.575) 1.491 3.714 ( -2.904 2.295 0.070) 3.702 3.903 ( 6.439 4.130 3.963) 8.615 3.982 ( -2.031 -2.299 -1.066) 3.248 4.073 ( -2.503 6.453 -0.766) 6.963 4.152 ( -5.333 1.025 -0.189) 5.434 4.287 ( 2.531 -3.508 1.310) 4.520 4.365 ( -4.233 -0.375 -0.526) 4.282 4.679 ( -6.088 2.007 1.938) 6.697 4.858 ( -1.293 -6.540 3.030) 7.323 4.978 ( -0.049 -3.356 0.034) 3.357 5.168 ( 1.465 -2.517 -13.421) 13.733 5.603 ( -1.091 2.249 0.875) 2.649 5.623 ( 4.616 -1.532 -1.700) 5.152 5.716 ( -1.938 1.477 0.830) 2.574 5.779 ( 2.212 -0.521 -0.343) 2.298 5.828 ( -1.164 -0.372 0.174) 1.235 5.884 ( 0.962 1.432 1.828) 2.514 5.949 ( -0.137 0.625 -4.704) 4.748 6.034 ( 4.808 1.951 -2.970) 5.979 6.160 ( 7.290 0.888 1.859) 7.576 6.296 ( -1.453 4.621 -3.058) 5.729 7.187 ( 2.792 2.361 11.132) 11.717 7.440 ( 2.882 0.254 12.037) 12.380 7.697 ( 0.590 0.633 -11.632) 11.664 7.982 ( -3.548 2.126 -12.751) 13.405 8.671 ( -0.727 -0.604 15.824) 15.852 8.943 ( 2.823 -4.609 1.872) 5.720 8.976 ( -6.525 -2.383 -0.877) 7.002 9.260 ( -0.155 -1.078 -9.145) 9.209 9.589 ( -2.413 -0.402 6.382) 6.835 9.883 ( -5.603 0.783 6.422) 8.558 9.939 ( -1.974 -1.047 -8.916) 9.192 10.186 ( 0.033 -1.285 -5.966) 6.103 10.653 ( -1.877 -0.131 1.823) 2.620 10.752 ( 2.240 -3.669 -1.586) 4.582 11.079 ( 6.202 -1.308 3.219) 7.109 11.154 ( 2.418 0.889 2.540) 3.618 11.385 ( -7.434 3.577 3.839) 9.099 11.559 ( 1.051 1.648 -3.214) 3.762 11.709 ( 0.442 2.438 -0.891) 2.633 11.783 ( 4.028 0.274 -3.384) 5.268 11.924 ( 1.259 1.243 -1.735) 2.478 11.991 ( 0.603 1.962 -3.645) 4.183 12.422 ( 0.150 -0.887 8.601) 8.648 12.691 ( 2.243 1.671 -4.967) 5.701 13.352 ( 3.478 -0.237 8.751) 9.420 13.855 ( -0.417 3.758 -16.338) 16.770 14.052 ( 2.637 10.310 10.345) 14.841 14.499 ( 6.064 12.917 -10.087) 17.475 15.103 ( -4.859 -10.216 11.867) 16.395 15.497 ( 2.186 -9.675 -6.742) 11.993 15.848 ( -7.028 -8.327 11.660) 15.959 16.242 ( -7.944 -1.478 2.981) 8.613 16.392 ( -11.361 -11.996 -3.836) 16.962 16.622 ( -5.585 -14.169 -13.672) 20.466 17.557 ( -9.233 13.419 18.262) 24.471 18.113 ( 14.061 0.623 -9.287) 16.863 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( -23.242 1.944 11.062) 25.813 2.252 ( -22.391 -1.527 10.640) 24.837 2.637 ( 7.986 -13.613 -9.367) 18.353 2.768 ( 12.483 -16.065 -7.736) 21.766 3.347 ( -7.631 -0.662 3.536) 8.437 3.383 ( -7.022 -6.456 2.588) 9.884 3.484 ( -8.511 0.018 -1.271) 8.605 3.567 ( 1.602 -0.091 6.641) 6.832 3.717 ( -1.223 5.791 -0.533) 5.943 3.756 ( 0.712 1.106 2.716) 3.018 3.940 ( -8.168 1.110 0.848) 8.287 4.008 ( 2.927 1.863 2.160) 4.087 4.055 ( -1.154 1.142 -0.956) 1.884 4.176 ( 8.012 0.954 -7.143) 10.776 4.310 ( -1.117 3.017 3.475) 4.735 4.431 ( 6.259 -0.341 4.062) 7.469 4.566 ( -5.718 -1.252 -1.709) 6.098 4.792 ( 5.536 -16.004 -6.554) 18.158 5.020 ( 5.240 -1.054 6.296) 8.258 5.035 ( -1.879 3.449 -8.650) 9.500 5.596 ( -1.975 1.778 -0.059) 2.658 5.627 ( -1.025 1.427 -0.744) 1.908 5.696 ( -5.461 2.988 1.760) 6.469 5.773 ( -4.193 2.604 -0.863) 5.010 5.813 ( 2.827 -0.727 -0.066) 2.919 5.899 ( -0.905 -1.166 -2.242) 2.684 5.970 ( 3.886 1.325 2.323) 4.717 6.093 ( 6.784 0.317 -3.717) 7.742 6.244 ( -4.859 4.463 -3.902) 7.665 6.336 ( 9.859 -0.134 2.589) 10.194 7.413 ( 4.008 2.646 12.443) 13.338 7.549 ( 1.108 1.918 -11.070) 11.289 7.658 ( 2.414 -1.457 12.133) 12.456 7.770 ( -3.794 0.603 -13.542) 14.077 8.845 ( -5.938 -0.122 1.801) 6.206 8.855 ( -1.074 -1.057 12.128) 12.222 8.993 ( 4.748 -3.546 3.352) 6.809 9.096 ( -0.711 -0.560 -14.606) 14.634 9.661 ( -2.034 0.667 10.050) 10.275 9.810 ( 1.698 -0.202 -8.077) 8.256 9.912 ( -6.510 1.432 9.352) 11.484 10.102 ( 1.597 -2.345 -6.927) 7.486 10.642 ( -2.124 0.328 0.703) 2.261 10.726 ( 2.853 -3.832 -2.669) 5.472 11.117 ( -4.150 2.176 -1.439) 4.902 11.163 ( 0.102 -3.056 1.234) 3.298 11.439 ( 1.727 0.969 5.741) 6.073 11.530 ( 2.091 -2.450 -4.204) 5.296 11.715 ( -1.479 1.962 0.875) 2.608 11.770 ( 1.092 -1.315 -2.784) 3.267 11.954 ( -0.494 2.771 0.571) 2.872 11.992 ( 1.233 2.806 -2.595) 4.016 12.535 ( -0.048 1.020 8.383) 8.445 12.662 ( 3.156 0.827 -8.131) 8.761 13.572 ( 5.526 3.064 11.128) 12.797 13.696 ( 2.323 3.457 -13.211) 13.852 14.362 ( 2.216 11.242 15.963) 19.649 14.589 ( 9.108 11.329 -9.799) 17.531 15.074 ( -8.769 -6.777 3.824) 11.724 15.259 ( -0.112 -12.559 -9.078) 15.496 15.830 ( -12.329 -5.234 12.729) 18.478 15.986 ( -9.869 1.142 -7.113) 12.219 16.238 ( -4.676 -16.724 -1.964) 17.476 16.292 ( 0.694 -11.526 -0.866) 11.579 17.733 ( -12.213 11.830 17.608) 24.477 18.179 ( 13.806 -1.552 -13.182) 19.152 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.000 -14.800 -7.353) 16.526 2.768 ( 0.000 -18.397 -6.776) 19.605 2.966 ( 0.000 -3.696 6.793) 7.733 3.158 ( -0.000 1.668 3.374) 3.764 3.247 ( 0.000 -2.698 -4.235) 5.022 3.361 ( -0.000 0.595 6.910) 6.935 3.367 ( 0.000 -3.701 9.355) 10.060 3.433 ( -0.000 7.535 4.842) 8.957 3.508 ( -0.000 0.808 0.054) 0.810 3.733 ( 0.000 -2.662 5.090) 5.744 3.897 ( -0.000 0.860 3.246) 3.358 3.965 ( -0.000 8.818 -2.270) 9.106 4.129 ( -0.000 2.230 -1.390) 2.628 4.180 ( 0.000 -7.538 -1.245) 7.640 4.345 ( 0.000 -0.136 -9.475) 9.476 4.498 ( -0.000 1.542 -3.100) 3.462 4.770 ( -0.000 1.875 6.743) 6.999 4.937 ( 0.000 -11.280 -3.551) 11.826 5.137 ( -0.000 2.692 -10.535) 10.873 5.203 ( 0.000 -1.377 -1.137) 1.786 5.354 ( 0.000 -4.242 6.518) 7.776 5.635 ( -0.000 1.904 2.412) 3.073 5.673 ( 0.000 -2.734 0.262) 2.747 5.688 ( 0.000 -2.559 -3.977) 4.729 5.840 ( -0.000 1.116 -0.633) 1.283 5.877 ( -0.000 0.610 2.747) 2.814 5.940 ( -0.000 2.276 1.579) 2.770 6.029 ( -0.000 2.856 -3.747) 4.711 6.076 ( -0.000 0.557 -1.483) 1.585 6.307 ( -0.000 6.679 -2.408) 7.100 7.152 ( -0.000 1.843 11.830) 11.973 7.390 ( -0.000 1.350 11.629) 11.707 7.688 ( -0.000 0.845 -11.925) 11.955 8.041 ( -0.000 3.228 -14.026) 14.393 8.680 ( 0.000 -0.305 15.463) 15.466 8.899 ( 0.000 -7.321 3.528) 8.126 9.088 ( 0.000 -2.535 -1.452) 2.922 9.263 ( 0.000 -1.143 -8.291) 8.369 9.629 ( 0.000 -0.325 5.327) 5.337 9.971 ( -0.000 1.435 5.741) 5.917 9.996 ( 0.000 -2.367 -10.228) 10.498 10.164 ( 0.000 -2.334 -10.129) 10.394 10.720 ( 0.000 -2.333 -1.715) 2.896 10.800 ( 0.000 -1.578 4.010) 4.309 10.809 ( -0.000 0.989 6.069) 6.149 11.142 ( -0.000 1.331 6.135) 6.278 11.537 ( -0.000 4.572 -3.802) 5.947 11.599 ( -0.000 4.107 2.280) 4.698 11.635 ( -0.000 2.292 -1.492) 2.735 11.702 ( -0.000 2.833 -2.297) 3.648 11.910 ( 0.000 -0.182 -5.416) 5.419 11.969 ( 0.000 -0.500 -2.341) 2.394 12.423 ( 0.000 -1.310 8.499) 8.599 12.661 ( -0.000 1.069 -4.137) 4.272 13.299 ( 0.000 -1.290 8.357) 8.456 13.883 ( -0.000 5.138 -14.171) 15.074 14.009 ( -0.000 9.650 8.169) 12.643 14.372 ( -0.000 15.290 -13.831) 20.618 15.300 ( 0.000 -5.284 11.370) 12.538 15.346 ( 0.000 -18.292 2.915) 18.523 15.946 ( 0.000 -9.851 5.490) 11.278 16.322 ( 0.000 -5.372 7.558) 9.273 16.637 ( 0.000 -15.074 -20.166) 25.177 16.781 ( 0.000 -6.450 -1.648) 6.657 17.695 ( -0.000 13.157 16.358) 20.992 17.829 ( -0.000 0.986 -9.950) 9.998 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 8.464 -18.341 -10.726) 22.872 2.488 ( 2.547 -21.179 -11.194) 24.091 2.839 ( -19.006 -4.031 5.452) 20.179 2.950 ( -16.964 0.790 5.241) 17.773 3.364 ( 5.232 -5.837 1.857) 8.055 3.423 ( 3.172 -2.429 1.974) 4.456 3.489 ( 1.663 -1.554 1.336) 2.639 3.563 ( 4.012 1.766 0.440) 4.406 3.604 ( 7.362 1.487 3.383) 8.238 3.759 ( -0.697 3.299 0.790) 3.463 3.896 ( -0.089 0.596 1.417) 1.540 4.056 ( 0.992 -2.619 -3.604) 4.565 4.065 ( 5.943 -7.452 -6.000) 11.263 4.126 ( -6.292 4.266 2.461) 7.990 4.261 ( 0.676 5.724 -1.417) 5.935 4.459 ( -4.072 4.806 -1.969) 6.599 4.689 ( 0.999 -15.347 -7.817) 17.252 4.875 ( -1.151 0.228 9.690) 9.760 5.015 ( -14.156 -3.658 1.892) 14.743 5.108 ( -1.558 8.202 -7.235) 11.048 5.509 ( 8.445 -1.991 2.291) 8.974 5.632 ( 1.677 -2.636 -2.482) 3.990 5.666 ( 2.215 -0.842 -0.357) 2.396 5.703 ( 4.846 -2.304 1.186) 5.495 5.831 ( -1.606 1.192 -0.384) 2.036 5.901 ( 0.800 -1.437 0.223) 1.660 5.968 ( -0.560 3.215 -0.575) 3.314 6.041 ( -2.528 6.420 1.957) 7.172 6.121 ( 3.165 0.431 4.086) 5.187 6.338 ( -1.196 8.487 -2.505) 8.929 7.341 ( 0.878 1.669 14.144) 14.269 7.537 ( -0.359 2.424 -6.859) 7.283 7.578 ( 2.363 0.124 7.350) 7.721 7.865 ( -1.932 2.656 -15.253) 15.603 8.838 ( 0.888 -4.186 6.098) 7.449 8.923 ( 0.331 -3.507 12.584) 13.068 9.013 ( -2.861 -0.743 -5.079) 5.877 9.126 ( -1.276 0.000 -10.608) 10.684 9.709 ( -1.031 1.100 8.054) 8.193 9.817 ( -1.644 -2.077 -11.597) 11.896 10.020 ( 2.398 -3.803 -7.947) 9.131 10.051 ( -1.652 0.822 4.239) 4.623 10.666 ( 0.298 -3.054 -1.875) 3.596 10.767 ( -5.469 -0.169 3.544) 6.519 10.990 ( 8.033 -1.365 5.280) 9.709 11.198 ( -0.444 -1.008 2.368) 2.611 11.506 ( -1.222 3.756 -5.833) 7.045 11.551 ( -5.362 1.825 0.779) 5.718 11.686 ( 4.016 0.836 -2.611) 4.862 11.747 ( -0.676 2.658 2.764) 3.894 11.890 ( 2.760 0.267 0.275) 2.787 11.954 ( 1.146 1.127 -1.856) 2.455 12.532 ( 0.105 1.786 8.867) 9.046 12.609 ( 0.730 0.457 -6.186) 6.245 13.435 ( 2.400 0.304 11.420) 11.674 13.746 ( -2.869 7.976 -13.569) 15.999 14.234 ( 3.844 9.520 8.834) 13.544 14.377 ( 4.506 15.795 -11.615) 20.117 15.194 ( -2.274 -16.552 4.954) 17.426 15.380 ( -2.994 -4.951 4.240) 7.173 15.904 ( 1.542 -12.681 4.990) 13.714 16.213 ( -2.442 -15.058 -20.394) 25.468 16.335 ( -3.315 -9.570 8.190) 13.025 16.598 ( -12.921 -5.141 -3.692) 14.388 17.748 ( 12.094 -2.633 -15.138) 19.554 17.990 ( -4.483 12.769 15.803) 20.806 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.000 -22.801 -12.193) 25.857 2.093 ( 0.000 -25.078 -14.811) 29.125 3.028 ( 0.000 -10.352 0.561) 10.368 3.077 ( 0.000 -0.172 -3.322) 3.327 3.251 ( 0.000 -5.231 2.874) 5.969 3.463 ( 0.000 -3.153 -0.511) 3.194 3.464 ( 0.000 -3.526 1.153) 3.710 3.536 ( 0.000 -0.283 1.772) 1.794 3.583 ( 0.000 -1.883 4.677) 5.042 3.697 ( 0.000 -15.457 -7.974) 17.393 3.812 ( -0.000 1.727 0.302) 1.753 3.928 ( -0.000 0.402 -10.479) 10.487 4.012 ( -0.000 4.588 3.688) 5.886 4.270 ( -0.000 1.070 4.158) 4.294 4.296 ( -0.000 8.509 -1.812) 8.700 4.517 ( -0.000 7.331 -0.620) 7.357 4.535 ( 0.000 -4.157 -1.382) 4.381 4.958 ( 0.000 -0.127 4.010) 4.012 5.088 ( -0.000 6.500 -8.794) 10.935 5.215 ( 0.000 -0.985 7.481) 7.546 5.431 ( 0.000 -7.001 6.853) 9.797 5.541 ( 0.000 -0.942 -2.334) 2.517 5.603 ( 0.000 -5.340 0.161) 5.342 5.738 ( -0.000 2.230 3.608) 4.242 5.810 ( 0.000 -2.057 -3.359) 3.939 5.889 ( -0.000 1.454 0.452) 1.523 6.014 ( -0.000 1.018 2.622) 2.813 6.147 ( -0.000 6.656 2.216) 7.015 6.169 ( -0.000 0.758 5.172) 5.228 6.411 ( -0.000 10.820 -1.269) 10.894 7.406 ( -0.000 4.997 -10.725) 11.832 7.549 ( -0.000 1.738 12.788) 12.905 7.666 ( -0.000 0.495 -2.932) 2.974 7.752 ( 0.000 -0.013 0.954) 0.954 8.795 ( 0.000 -7.332 0.575) 7.354 8.866 ( 0.000 -0.867 -16.591) 16.613 9.092 ( -0.000 2.572 -2.122) 3.335 9.104 ( 0.000 -1.005 15.135) 15.168 9.657 ( 0.000 -3.116 -11.957) 12.357 9.814 ( 0.000 -6.248 -10.870) 12.538 9.833 ( -0.000 2.074 8.000) 8.265 10.135 ( 0.000 -0.059 4.014) 4.014 10.631 ( 0.000 -0.979 0.326) 1.032 10.875 ( 0.000 -3.280 4.776) 5.794 10.964 ( -0.000 1.339 3.115) 3.391 11.183 ( 0.000 -3.775 -1.676) 4.130 11.507 ( -0.000 7.223 -5.179) 8.888 11.563 ( -0.000 1.590 -3.419) 3.771 11.671 ( 0.000 -0.828 3.193) 3.299 11.831 ( -0.000 1.658 3.903) 4.240 11.869 ( 0.000 -1.519 3.042) 3.400 11.939 ( -0.000 0.559 0.055) 0.562 12.523 ( -0.000 -0.018 -7.012) 7.012 12.673 ( -0.000 5.227 8.689) 10.141 13.538 ( -0.000 3.690 2.249) 4.321 13.744 ( -0.000 8.838 -0.131) 8.839 14.190 ( -0.000 6.716 -12.735) 14.397 14.496 ( -0.000 13.931 5.423) 14.949 15.090 ( 0.000 -12.754 1.986) 12.908 15.508 ( 0.000 -5.251 11.520) 12.660 15.777 ( 0.000 -12.372 -1.476) 12.460 15.825 ( 0.000 -17.360 -18.381) 25.283 16.394 ( 0.000 -10.847 10.088) 14.813 16.632 ( 0.000 -4.817 -3.543) 5.979 17.373 ( 0.000 -5.549 -21.410) 22.118 18.305 ( -0.000 11.482 12.424) 16.917 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 0.000 -0.000 27.431) 27.431 2.314 ( 0.000 -0.000 27.431) 27.431 3.026 ( 0.000 -0.000 0.919) 0.919 3.121 ( -0.000 0.000 -7.043) 7.043 3.155 ( 0.000 -0.000 1.303) 1.303 3.155 ( 0.000 0.000 1.303) 1.303 3.236 ( 0.000 -0.000 1.523) 1.523 3.236 ( 0.000 0.000 1.523) 1.523 3.701 ( 0.000 -0.000 27.434) 27.434 3.709 ( 0.000 -0.000 -0.620) 0.620 3.709 ( 0.000 0.000 -0.620) 0.620 4.117 ( 0.000 -0.000 7.740) 7.740 4.127 ( -0.000 0.000 -2.667) 2.667 4.163 ( -0.000 0.000 -7.834) 7.834 4.163 ( -0.000 0.000 -7.834) 7.834 4.673 ( -0.000 0.000 -1.045) 1.045 4.712 ( -0.000 0.000 -5.391) 5.391 4.712 ( -0.000 0.000 -5.391) 5.391 5.319 ( 0.000 -0.000 0.368) 0.368 5.376 ( -0.000 -0.000 6.519) 6.519 5.376 ( 0.000 0.000 6.519) 6.519 5.716 ( 0.000 0.000 -2.121) 2.121 5.716 ( -0.000 0.000 -2.121) 2.121 5.756 ( -0.000 -0.000 2.041) 2.041 5.756 ( 0.000 0.000 2.041) 2.041 5.808 ( -0.000 0.000 -2.242) 2.242 5.874 ( 0.000 -0.000 9.472) 9.472 6.198 ( -0.000 0.000 -1.616) 1.616 6.198 ( -0.000 0.000 -1.616) 1.616 6.456 ( -0.000 0.000 -10.486) 10.486 7.104 ( -0.000 0.000 -9.190) 9.190 7.104 ( -0.000 0.000 -9.190) 9.190 8.060 ( -0.000 -0.000 3.423) 3.423 8.060 ( 0.000 0.000 3.423) 3.423 8.493 ( -0.000 0.000 -9.232) 9.232 8.925 ( 0.000 -0.000 8.224) 8.224 9.249 ( 0.000 -0.000 3.517) 3.517 9.436 ( 0.000 -0.000 3.960) 3.960 9.816 ( 0.000 -0.000 -4.408) 4.408 9.816 ( -0.000 0.000 -4.408) 4.408 10.123 ( 0.000 -0.000 11.008) 11.008 10.123 ( 0.000 -0.000 11.008) 11.008 10.664 ( 0.000 -0.000 1.700) 1.700 10.664 ( 0.000 -0.000 1.700) 1.700 10.859 ( -0.000 0.000 -5.566) 5.566 10.859 ( -0.000 0.000 -5.566) 5.566 11.438 ( -0.000 0.000 -5.241) 5.241 11.438 ( -0.000 0.000 -5.241) 5.241 11.681 ( -0.000 0.000 -0.148) 0.148 11.681 ( -0.000 0.000 -0.148) 0.148 12.055 ( 0.000 -0.000 9.724) 9.724 12.079 ( 0.000 -0.000 2.744) 2.744 12.371 ( -0.000 0.000 -12.187) 12.187 12.623 ( 0.000 -0.000 1.084) 1.084 13.549 ( -0.000 0.000 -7.993) 7.993 13.549 ( -0.000 0.000 -7.993) 7.993 14.420 ( -0.000 0.000 -13.105) 13.105 14.420 ( -0.000 0.000 -13.105) 13.105 15.192 ( 0.000 -0.000 8.535) 8.535 15.822 ( 0.000 -0.000 7.287) 7.287 15.872 ( 0.000 -0.000 28.768) 28.768 15.872 ( 0.000 -0.000 28.768) 28.768 15.914 ( -0.000 0.000 -1.896) 1.896 17.355 ( 0.000 -0.000 8.370) 8.370 17.355 ( 0.000 -0.000 8.370) 8.370 18.006 ( -0.000 0.000 -19.995) 19.995 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -2.301 -1.329 22.363) 22.521 2.696 ( 1.930 1.114 18.319) 18.454 2.848 ( -14.246 -8.225 0.503) 16.457 2.971 ( -7.902 -4.562 4.333) 10.101 3.235 ( 2.616 1.511 2.847) 4.151 3.266 ( 9.908 5.720 2.735) 11.763 3.361 ( 10.031 5.791 1.594) 11.692 3.366 ( 3.360 1.940 4.404) 5.870 3.657 ( -1.476 -0.852 -1.225) 2.099 3.724 ( 0.035 0.020 1.141) 1.142 3.895 ( -7.384 -4.263 -8.588) 12.101 4.011 ( -4.042 -2.333 0.647) 4.712 4.102 ( 6.495 3.750 12.815) 14.849 4.156 ( -0.271 -0.156 -3.036) 3.053 4.359 ( 10.568 6.102 6.871) 14.005 4.548 ( -3.553 -2.052 -4.399) 6.015 4.606 ( -1.992 -1.150 -7.457) 7.804 4.704 ( -1.530 -0.884 -3.020) 3.499 5.102 ( -16.651 -9.614 5.347) 19.957 5.540 ( 7.103 4.101 3.687) 8.993 5.549 ( 3.955 2.284 5.891) 7.455 5.647 ( -1.839 -1.062 -1.104) 2.394 5.709 ( -0.248 -0.143 -1.517) 1.543 5.736 ( -0.451 -0.260 -0.725) 0.892 5.807 ( 0.660 0.381 0.169) 0.781 5.846 ( 4.464 2.577 -0.291) 5.163 5.904 ( -2.329 -1.344 0.028) 2.689 6.153 ( -1.952 -1.127 -2.909) 3.680 6.161 ( -1.134 -0.655 -2.252) 2.605 6.329 ( 0.896 0.517 -10.048) 10.101 6.992 ( -0.785 -0.453 -2.818) 2.961 7.107 ( 4.160 2.402 -0.779) 4.866 8.002 ( -2.641 -1.525 -3.425) 4.586 8.107 ( 1.401 0.809 -3.136) 3.529 8.441 ( 0.172 0.099 0.904) 0.926 8.996 ( -2.631 -1.519 7.552) 8.140 9.240 ( -4.143 -2.392 1.502) 5.014 9.445 ( -1.219 -0.704 -0.149) 1.415 9.702 ( -4.017 -2.319 -2.179) 5.125 9.815 ( 0.669 0.386 -1.388) 1.589 10.220 ( -0.968 -0.559 2.851) 3.062 10.224 ( -1.100 -0.635 6.289) 6.416 10.627 ( -1.906 -1.100 0.313) 2.223 10.770 ( 6.244 3.605 -0.025) 7.210 10.814 ( -0.068 -0.039 3.855) 3.856 10.866 ( 3.767 2.175 -0.805) 4.424 11.390 ( 0.486 0.281 -3.962) 4.002 11.416 ( 3.235 1.868 -4.714) 6.015 11.676 ( 1.493 0.862 -2.442) 2.989 11.684 ( 1.166 0.673 -0.968) 1.658 12.082 ( -1.033 -0.596 -0.370) 1.249 12.097 ( -0.722 -0.417 -5.065) 5.133 12.295 ( -1.066 -0.616 5.010) 5.160 12.646 ( 1.295 0.748 0.170) 1.505 13.361 ( -4.309 -2.488 -1.677) 5.251 13.619 ( 6.525 3.767 -5.264) 9.191 14.238 ( 0.500 0.288 -16.519) 16.530 14.295 ( 4.039 2.332 -11.610) 12.512 15.224 ( -7.041 -4.065 10.012) 12.897 15.840 ( -1.629 -0.940 -0.346) 1.912 15.930 ( -2.770 -1.599 8.342) 8.935 16.134 ( -2.175 -1.256 23.128) 23.264 16.368 ( 5.303 3.062 29.438) 30.068 17.115 ( -17.004 -9.817 3.743) 19.988 17.705 ( -4.260 -2.459 -21.408) 21.966 17.726 ( 15.037 8.681 3.104) 17.638 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -18.669 -10.779 1.992) 21.649 2.624 ( -16.419 -9.480 6.852) 20.159 2.783 ( 0.081 0.047 16.581) 16.581 3.116 ( 3.335 1.926 9.986) 10.703 3.375 ( 5.032 2.905 7.456) 9.452 3.473 ( 0.050 0.029 -2.603) 2.604 3.474 ( 3.309 1.910 3.115) 4.930 3.532 ( 9.854 5.689 4.709) 12.314 3.666 ( -1.590 -0.918 -7.350) 7.575 3.724 ( -1.309 -0.756 -0.422) 1.569 3.726 ( 5.575 3.219 1.190) 6.547 3.915 ( -0.762 -0.440 -3.370) 3.483 4.028 ( -5.768 -3.330 -4.811) 8.216 4.322 ( 3.077 1.777 5.654) 6.678 4.381 ( -17.081 -9.862 0.194) 19.725 4.467 ( -1.269 -0.733 -8.463) 8.589 4.580 ( -2.146 -1.239 1.064) 2.697 4.693 ( 9.977 5.760 9.204) 14.746 4.931 ( -7.138 -4.121 5.802) 10.080 5.573 ( -4.419 -2.552 -4.118) 6.558 5.588 ( -2.006 -1.158 0.135) 2.321 5.695 ( 2.877 1.661 -0.238) 3.331 5.737 ( 3.044 1.758 1.809) 3.954 5.755 ( 3.610 2.084 -2.295) 4.758 5.769 ( -1.274 -0.736 -1.834) 2.351 5.850 ( -1.606 -0.927 -1.428) 2.341 5.933 ( 4.209 2.430 -1.226) 5.012 6.083 ( 1.521 0.878 -2.763) 3.274 6.098 ( -0.690 -0.398 -4.544) 4.614 6.256 ( 2.330 1.345 -7.180) 7.668 7.017 ( 1.568 0.906 5.643) 5.927 7.240 ( 4.539 2.621 7.597) 9.230 7.877 ( -1.612 -0.931 -9.508) 9.689 8.045 ( 0.071 0.041 -8.715) 8.716 8.516 ( -0.281 -0.162 10.662) 10.667 9.021 ( -2.513 -1.451 5.405) 6.134 9.129 ( -7.522 -4.343 0.010) 8.685 9.392 ( -0.915 -0.528 -4.867) 4.980 9.616 ( -4.490 -2.592 2.579) 5.790 9.807 ( -2.176 -1.256 2.716) 3.700 10.129 ( -3.835 -2.214 -7.512) 8.720 10.233 ( -1.594 -0.920 0.157) 1.847 10.619 ( -0.339 -0.196 1.715) 1.759 10.868 ( 2.874 1.659 4.554) 5.635 10.943 ( 3.660 2.113 -0.441) 4.249 11.009 ( 8.269 4.774 7.367) 12.059 11.324 ( -2.595 -1.498 -3.338) 4.486 11.442 ( 2.955 1.706 -1.468) 3.715 11.687 ( 3.661 2.114 -4.275) 6.012 11.722 ( 4.248 2.453 -0.968) 5.000 11.984 ( -1.171 -0.676 -6.986) 7.116 12.035 ( -1.271 -0.734 -3.324) 3.633 12.373 ( -1.277 -0.737 8.549) 8.675 12.669 ( 1.915 1.106 -1.844) 2.880 13.321 ( -1.164 -0.672 3.458) 3.710 13.704 ( 5.668 3.272 0.914) 6.608 14.033 ( 0.647 0.374 -17.983) 17.999 14.294 ( 8.606 4.969 -9.689) 13.880 15.201 ( -8.027 -4.634 11.434) 14.719 15.787 ( -0.840 -0.485 -4.134) 4.246 15.951 ( -8.501 -4.908 12.327) 15.758 16.288 ( -6.940 -4.007 13.294) 15.522 16.795 ( -15.907 -9.184 0.324) 18.371 16.803 ( 2.013 1.162 28.310) 28.406 17.311 ( -8.337 -4.813 -20.971) 23.075 18.019 ( 14.016 8.092 -2.876) 16.437 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -21.362 -12.333 5.280) 25.226 2.362 ( -21.010 -12.130 11.817) 26.985 2.971 ( 1.351 0.780 10.723) 10.836 3.181 ( -1.982 -1.144 -1.893) 2.970 3.360 ( -0.334 -0.193 -7.545) 7.555 3.556 ( -0.120 -0.069 0.522) 0.540 3.563 ( 0.052 0.030 -3.264) 3.265 3.594 ( -2.383 -1.376 -0.516) 2.799 3.631 ( -5.343 -3.085 3.020) 6.869 3.666 ( -2.215 -1.279 5.868) 6.401 3.783 ( 5.387 3.110 -0.864) 6.281 3.928 ( 4.811 2.778 -0.924) 5.632 4.007 ( -20.380 -11.767 9.564) 25.402 4.081 ( 10.745 6.204 -0.324) 12.412 4.336 ( -1.826 -1.054 -4.165) 4.668 4.425 ( 3.972 2.293 -1.665) 4.879 4.588 ( -3.577 -2.065 4.314) 5.973 4.921 ( 4.630 2.673 3.103) 6.182 4.931 ( 0.735 0.424 5.156) 5.225 5.379 ( -3.652 -2.108 -10.482) 11.298 5.552 ( -2.209 -1.275 1.227) 2.831 5.655 ( -5.471 -3.158 -8.171) 10.328 5.701 ( -2.827 -1.632 -2.275) 3.979 5.730 ( 2.727 1.574 -2.488) 4.013 5.802 ( -1.483 -0.856 2.357) 2.913 5.841 ( 1.873 1.082 2.038) 2.972 6.032 ( 6.814 3.934 -0.464) 7.881 6.038 ( 0.682 0.394 -4.474) 4.543 6.200 ( 9.151 5.283 0.910) 10.606 6.220 ( 1.604 0.926 -5.846) 6.132 7.178 ( 3.554 2.052 11.010) 11.750 7.457 ( 3.810 2.200 12.964) 13.690 7.712 ( -0.262 -0.151 -13.485) 13.489 7.905 ( -0.838 -0.484 -11.901) 11.940 8.675 ( -0.939 -0.542 16.196) 16.233 8.959 ( -8.314 -4.800 -1.061) 9.658 9.043 ( -0.244 -0.141 2.945) 2.958 9.282 ( -0.801 -0.462 -10.373) 10.414 9.597 ( -3.840 -2.217 7.897) 9.056 9.801 ( -4.458 -2.574 7.167) 8.824 9.949 ( -2.238 -1.292 -9.538) 9.882 10.187 ( -0.955 -0.551 -2.777) 2.988 10.637 ( 0.001 0.001 0.919) 0.919 10.943 ( -0.109 -0.063 0.618) 0.631 10.977 ( 1.281 0.739 -2.014) 2.499 11.230 ( -3.193 -1.843 -0.491) 3.719 11.276 ( 8.180 4.723 7.693) 12.182 11.494 ( 2.064 1.192 1.767) 2.967 11.700 ( 2.748 1.587 -4.607) 5.594 11.814 ( 5.495 3.173 -2.800) 6.935 11.915 ( 0.252 0.146 -1.071) 1.110 11.953 ( -1.493 -0.862 -5.012) 5.300 12.444 ( -0.984 -0.568 7.005) 7.097 12.677 ( 3.226 1.863 -4.882) 6.141 13.396 ( 1.735 1.001 7.845) 8.097 13.828 ( 1.389 0.802 -17.335) 17.409 13.895 ( 7.603 4.390 8.750) 12.395 14.373 ( 9.885 5.707 -7.995) 13.936 15.192 ( -6.464 -3.732 9.240) 11.878 15.692 ( -1.401 -0.809 -8.383) 8.538 15.901 ( -13.595 -7.849 15.870) 22.323 16.106 ( -17.909 -10.340 -0.244) 20.681 16.588 ( -6.476 -3.739 1.666) 7.661 16.879 ( -10.928 -6.310 -15.511) 19.996 17.144 ( -1.405 -0.811 25.282) 25.334 18.212 ( 12.226 7.059 -8.227) 16.340 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 0.000 -6.165 13.995) 15.293 2.901 ( 0.000 -0.129 14.181) 14.182 2.987 ( 0.000 -0.137 -0.665) 0.679 3.057 ( -0.000 3.218 2.753) 4.235 3.186 ( -0.000 1.187 2.510) 2.776 3.272 ( 0.000 -4.216 12.793) 13.470 3.369 ( -0.000 5.561 0.991) 5.649 3.462 ( -0.000 4.089 7.414) 8.466 3.592 ( 0.000 -12.653 1.537) 12.746 3.735 ( 0.000 -3.791 0.966) 3.912 3.830 ( 0.000 -2.190 -9.947) 10.186 3.937 ( 0.000 -1.824 -1.140) 2.150 4.201 ( -0.000 3.778 -3.361) 5.057 4.237 ( -0.000 0.217 9.084) 9.087 4.462 ( 0.000 -1.756 -5.562) 5.833 4.472 ( -0.000 12.808 11.066) 16.926 4.520 ( 0.000 -0.172 -8.711) 8.713 4.691 ( -0.000 1.638 -1.860) 2.479 5.274 ( 0.000 -4.097 1.872) 4.505 5.466 ( 0.000 -6.132 7.687) 9.833 5.614 ( 0.000 -5.550 -0.758) 5.602 5.652 ( -0.000 3.664 5.390) 6.517 5.697 ( 0.000 -4.699 -3.625) 5.935 5.724 ( -0.000 3.153 0.171) 3.158 5.792 ( -0.000 1.885 0.472) 1.943 5.839 ( 0.000 -2.956 -7.377) 7.947 5.857 ( -0.000 3.511 0.065) 3.511 6.104 ( 0.000 -0.933 -6.780) 6.844 6.117 ( 0.000 -0.373 -4.804) 4.818 6.206 ( -0.000 2.633 -9.194) 9.564 7.016 ( 0.000 -1.536 6.589) 6.766 7.144 ( -0.000 4.840 7.109) 8.600 7.902 ( 0.000 -4.114 -9.930) 10.748 8.044 ( -0.000 4.557 -10.074) 11.057 8.517 ( 0.000 -0.000 10.911) 10.911 9.079 ( 0.000 -4.941 6.826) 8.426 9.253 ( 0.000 -3.953 -0.303) 3.964 9.412 ( 0.000 -1.842 -4.522) 4.883 9.694 ( 0.000 -5.039 1.985) 5.416 9.838 ( -0.000 3.219 2.269) 3.938 10.200 ( 0.000 -3.116 -4.746) 5.677 10.263 ( -0.000 0.971 -3.251) 3.393 10.675 ( -0.000 0.711 3.425) 3.498 10.743 ( -0.000 2.410 2.783) 3.682 10.830 ( 0.000 -2.028 1.898) 2.777 10.905 ( -0.000 4.495 5.483) 7.090 11.374 ( -0.000 4.174 -0.859) 4.261 11.385 ( -0.000 5.159 -2.743) 5.843 11.624 ( -0.000 0.030 -3.824) 3.824 11.657 ( -0.000 2.109 -3.778) 4.327 12.006 ( 0.000 -0.577 -7.456) 7.478 12.059 ( 0.000 -1.481 -2.937) 3.289 12.397 ( 0.000 -1.818 9.251) 9.428 12.644 ( -0.000 0.970 -0.469) 1.077 13.351 ( 0.000 -5.915 2.865) 6.572 13.612 ( -0.000 9.616 0.123) 9.616 14.031 ( 0.000 -0.970 -15.662) 15.692 14.140 ( -0.000 6.508 -12.977) 14.518 15.357 ( 0.000 -4.576 9.039) 10.132 15.778 ( 0.000 -4.837 -3.225) 5.814 16.085 ( 0.000 -4.616 14.514) 15.230 16.380 ( 0.000 -9.754 21.657) 23.752 16.765 ( -0.000 11.279 24.583) 27.047 17.179 ( 0.000 -14.446 -0.618) 14.459 17.438 ( 0.000 -2.893 -21.149) 21.346 17.691 ( -0.000 11.838 -2.454) 12.090 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( -16.197 -3.903 2.834) 16.900 2.819 ( -4.797 -7.811 3.423) 9.785 2.957 ( -6.518 -5.479 11.160) 14.037 3.178 ( 0.424 3.302 3.588) 4.894 3.334 ( 4.223 -1.708 -4.846) 6.651 3.376 ( 7.335 2.670 -2.938) 8.340 3.433 ( 3.756 -5.427 13.400) 14.937 3.570 ( 3.716 -4.553 1.568) 6.083 3.604 ( 4.423 -0.821 5.281) 6.937 3.680 ( -0.707 3.134 4.496) 5.526 3.807 ( 2.787 -3.044 -4.068) 5.795 3.897 ( -4.924 3.371 4.100) 7.240 4.060 ( -7.053 -0.788 -7.564) 10.372 4.307 ( 0.895 -2.590 -2.119) 3.464 4.373 ( -0.231 -1.183 -4.139) 4.310 4.451 ( -1.215 1.536 -3.504) 4.015 4.680 ( -2.711 1.570 5.029) 5.925 4.759 ( 4.565 11.442 6.301) 13.837 5.119 ( -13.498 -5.295 4.729) 15.251 5.452 ( -0.786 -11.841 -12.089) 16.941 5.583 ( 4.617 -2.875 2.195) 5.865 5.638 ( 0.556 -3.285 0.684) 3.401 5.715 ( -0.249 1.239 1.854) 2.244 5.759 ( 1.409 0.180 0.162) 1.430 5.768 ( 0.574 2.499 -0.301) 2.581 5.861 ( 1.373 3.196 0.857) 3.583 5.883 ( 1.180 0.496 0.043) 1.281 5.996 ( 0.615 -0.732 -6.766) 6.833 6.055 ( 0.218 1.763 -4.422) 4.765 6.155 ( 1.914 5.005 -7.158) 8.941 7.131 ( -0.051 -0.100 12.921) 12.921 7.338 ( 3.165 3.581 12.987) 13.839 7.718 ( -0.069 -2.459 -14.177) 14.388 7.924 ( -0.453 4.130 -14.378) 14.966 8.690 ( -0.130 -0.359 16.354) 16.359 9.088 ( -1.703 -6.120 5.092) 8.142 9.167 ( -3.964 -4.613 -2.501) 6.576 9.306 ( -0.920 -1.887 -8.766) 9.014 9.688 ( -1.762 -4.349 6.212) 7.785 9.900 ( -1.850 2.194 5.807) 6.478 10.046 ( -3.272 -3.181 -10.183) 11.159 10.196 ( 0.541 0.130 -7.284) 7.305 10.696 ( -4.096 0.689 4.850) 6.386 10.819 ( 3.329 -3.764 0.806) 5.089 10.924 ( 8.516 2.683 3.604) 9.629 11.027 ( 1.433 5.997 3.222) 6.957 11.379 ( -3.573 3.866 1.429) 5.455 11.448 ( 1.135 5.112 1.660) 5.493 11.594 ( 2.578 2.207 -4.954) 6.005 11.651 ( 3.756 3.137 -4.461) 6.622 11.926 ( -0.504 -0.877 -3.235) 3.389 11.994 ( -0.785 -1.221 -4.149) 4.396 12.475 ( -0.721 -2.116 7.029) 7.375 12.637 ( 0.166 0.618 -2.389) 2.473 13.374 ( 0.316 -3.376 7.458) 8.192 13.744 ( 1.959 9.288 4.867) 10.668 13.826 ( -0.690 0.186 -15.065) 15.082 14.103 ( 6.402 8.746 -11.723) 15.965 15.391 ( -4.970 -5.067 9.965) 12.235 15.689 ( 0.830 -5.409 -5.398) 7.686 16.188 ( -4.671 -8.761 16.615) 19.356 16.490 ( -5.147 -9.918 13.677) 17.661 16.881 ( -10.885 -11.781 -5.764) 17.044 16.987 ( -1.525 -9.123 -6.905) 11.543 17.298 ( -4.427 13.391 10.150) 17.377 17.816 ( 11.918 7.156 -8.187) 16.133 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -21.771 -3.504 5.231) 22.664 2.699 ( -12.864 -9.461 8.601) 18.137 2.928 ( 3.601 -14.254 2.262) 14.874 3.077 ( 0.650 -13.040 -7.385) 15.000 3.359 ( -1.122 7.844 2.317) 8.256 3.488 ( 5.875 2.577 -4.537) 7.857 3.529 ( -2.441 -0.636 4.725) 5.356 3.615 ( -2.712 -1.912 -1.044) 3.479 3.650 ( -5.090 -1.834 -6.681) 8.597 3.678 ( 5.459 -0.659 1.335) 5.658 3.876 ( 4.699 8.022 2.804) 9.710 3.892 ( 2.559 2.399 -0.525) 3.547 4.041 ( 0.114 2.599 8.661) 9.043 4.190 ( -0.645 -3.375 -6.458) 7.316 4.306 ( -9.586 -0.578 -2.040) 9.817 4.391 ( 2.784 -3.488 1.843) 4.829 4.775 ( -6.356 -1.009 13.879) 15.299 4.916 ( 2.658 5.856 -2.633) 6.949 4.975 ( -3.867 -2.672 2.456) 5.303 5.178 ( 1.288 -14.049 -11.119) 17.963 5.583 ( -2.904 0.323 -1.009) 3.091 5.645 ( 3.002 -2.259 -1.261) 3.964 5.689 ( -5.654 2.040 0.503) 6.032 5.775 ( -4.729 3.570 -1.504) 6.113 5.797 ( 2.322 -0.400 0.641) 2.442 5.884 ( -0.047 1.410 2.109) 2.537 5.919 ( 5.853 -1.035 -1.066) 6.038 5.969 ( 3.108 0.705 -3.520) 4.748 6.140 ( 7.137 4.580 3.263) 9.086 6.149 ( 1.109 4.989 -5.546) 7.542 7.321 ( 1.122 1.033 14.803) 14.881 7.514 ( 0.735 -0.569 -14.400) 14.430 7.603 ( 3.469 2.170 14.212) 14.789 7.758 ( -0.582 2.776 -15.068) 15.332 8.889 ( -0.582 -0.889 16.274) 16.309 9.007 ( -6.044 -3.820 -4.299) 8.343 9.071 ( -0.824 -4.935 3.803) 6.285 9.136 ( -1.679 -1.586 -12.695) 12.903 9.728 ( -1.815 -3.330 9.869) 10.573 9.843 ( -2.350 -2.138 -10.319) 10.797 9.963 ( -3.804 1.152 8.702) 9.567 10.117 ( 1.482 -0.509 -7.412) 7.576 10.690 ( -3.681 -0.365 3.334) 4.980 10.813 ( 3.704 -5.942 -3.103) 7.658 11.053 ( -3.270 7.241 -1.897) 8.169 11.148 ( 8.513 0.783 1.243) 8.639 11.396 ( -3.146 2.400 6.417) 7.539 11.512 ( 2.957 0.678 -0.072) 3.035 11.628 ( 1.997 4.903 -0.862) 5.364 11.708 ( 5.912 3.194 -4.101) 7.872 11.910 ( 0.664 0.069 1.135) 1.317 11.923 ( -1.290 0.340 -3.360) 3.615 12.530 ( -0.383 -0.837 6.123) 6.191 12.599 ( 0.470 0.706 -5.363) 5.429 13.487 ( 1.237 -0.519 10.456) 10.542 13.625 ( 0.242 0.226 -13.712) 13.716 13.990 ( 5.263 10.804 10.731) 16.111 14.169 ( 9.765 9.348 -10.767) 17.282 15.375 ( -7.705 -5.587 9.328) 13.327 15.553 ( -0.415 -7.094 -9.047) 11.504 16.215 ( -8.237 -11.216 17.901) 22.674 16.281 ( -17.354 -7.565 -6.271) 19.943 16.612 ( -7.317 -8.867 -2.222) 11.709 16.711 ( -1.582 -14.444 -7.014) 16.134 17.553 ( -5.766 12.257 18.120) 22.623 17.932 ( 14.125 4.305 -12.801) 19.542 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 0.000 -16.847 -4.062) 17.330 2.944 ( 0.000 -8.203 -5.044) 9.630 3.131 ( 0.000 -4.094 8.768) 9.677 3.192 ( 0.000 -4.874 -2.011) 5.272 3.198 ( -0.000 0.653 -4.573) 4.620 3.348 ( -0.000 9.608 6.415) 11.553 3.489 ( -0.000 1.313 2.250) 2.605 3.587 ( 0.000 -7.366 6.453) 9.793 3.597 ( 0.000 -11.416 13.200) 17.452 3.742 ( -0.000 10.927 -3.789) 11.565 3.801 ( -0.000 0.629 2.379) 2.461 3.910 ( 0.000 -1.538 -5.362) 5.578 4.091 ( -0.000 2.385 5.415) 5.917 4.181 ( 0.000 -0.796 -13.773) 13.796 4.335 ( 0.000 -5.558 1.670) 5.803 4.443 ( -0.000 1.306 -2.142) 2.509 4.788 ( -0.000 5.794 4.894) 7.585 4.866 ( -0.000 11.069 -2.434) 11.334 5.153 ( 0.000 -17.771 -12.320) 21.624 5.259 ( 0.000 -4.520 3.592) 5.773 5.541 ( 0.000 -5.316 6.331) 8.267 5.645 ( 0.000 -0.300 1.135) 1.174 5.703 ( 0.000 -3.679 -0.924) 3.793 5.725 ( 0.000 -1.613 0.661) 1.743 5.803 ( -0.000 2.441 0.263) 2.455 5.890 ( -0.000 0.943 0.609) 1.123 5.916 ( -0.000 2.048 2.492) 3.226 5.924 ( -0.000 3.588 -4.014) 5.384 6.039 ( -0.000 3.430 0.648) 3.491 6.115 ( -0.000 7.890 -5.787) 9.785 7.316 ( 0.000 -0.364 16.264) 16.269 7.513 ( 0.000 -0.830 -15.747) 15.769 7.521 ( -0.000 2.758 15.264) 15.511 7.771 ( -0.000 5.051 -16.759) 17.504 8.898 ( 0.000 -1.034 16.623) 16.655 9.083 ( 0.000 -2.042 -11.014) 11.202 9.095 ( 0.000 -8.229 4.638) 9.446 9.193 ( 0.000 -4.257 -5.955) 7.320 9.758 ( 0.000 -3.943 8.972) 9.800 9.912 ( 0.000 -3.497 -11.076) 11.614 10.020 ( -0.000 2.221 7.394) 7.720 10.070 ( 0.000 -1.043 -9.605) 9.661 10.748 ( 0.000 -3.650 -2.731) 4.559 10.851 ( -0.000 2.301 5.060) 5.558 10.882 ( 0.000 -0.206 5.355) 5.359 11.112 ( -0.000 8.110 0.487) 8.125 11.431 ( -0.000 1.257 -1.885) 2.266 11.534 ( -0.000 4.145 -0.210) 4.151 11.544 ( -0.000 4.722 -2.132) 5.181 11.600 ( -0.000 6.369 -0.336) 6.377 11.902 ( 0.000 -1.558 0.703) 1.710 11.943 ( 0.000 -0.720 -3.273) 3.351 12.537 ( 0.000 -1.738 5.389) 5.662 12.601 ( 0.000 -0.382 -3.831) 3.850 13.457 ( 0.000 -2.826 10.795) 11.159 13.661 ( -0.000 0.827 -12.762) 12.789 13.915 ( -0.000 12.070 8.695) 14.876 13.986 ( -0.000 10.468 -11.849) 15.810 15.512 ( 0.000 -3.657 9.347) 10.037 15.551 ( 0.000 -8.336 -6.225) 10.404 16.308 ( 0.000 -16.327 13.792) 21.373 16.607 ( 0.000 -11.836 12.852) 17.472 16.630 ( 0.000 -12.796 -20.680) 24.319 16.889 ( 0.000 -8.557 -3.642) 9.299 17.621 ( -0.000 5.565 -11.510) 12.785 17.650 ( -0.000 14.915 12.623) 19.540 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( -0.000 0.000 -0.263) 0.263 3.021 ( -0.000 0.000 -0.782) 0.782 3.048 ( 0.000 -0.000 11.588) 11.588 3.048 ( 0.000 -0.000 11.588) 11.588 3.246 ( 0.000 -0.000 1.023) 1.023 3.246 ( 0.000 0.000 1.023) 1.023 3.492 ( 0.000 -0.000 7.834) 7.834 3.492 ( 0.000 -0.000 7.834) 7.834 3.745 ( 0.000 -0.000 -3.912) 3.912 3.745 ( 0.000 0.000 -3.912) 3.912 3.885 ( 0.000 -0.000 4.697) 4.697 3.885 ( 0.000 -0.000 4.697) 4.697 4.208 ( 0.000 -0.000 7.847) 7.847 4.317 ( 0.000 -0.000 4.318) 4.318 4.377 ( -0.000 0.000 -12.766) 12.766 4.377 ( -0.000 0.000 -12.766) 12.766 4.481 ( 0.000 -0.000 10.024) 10.024 4.635 ( -0.000 0.000 -1.854) 1.854 5.357 ( 0.000 -0.000 2.511) 2.511 5.638 ( 0.000 -0.000 4.201) 4.201 5.638 ( 0.000 -0.000 4.201) 4.201 5.699 ( -0.000 0.000 -14.874) 14.874 5.701 ( 0.000 -0.000 2.621) 2.621 5.701 ( 0.000 -0.000 2.621) 2.621 5.754 ( 0.000 -0.000 0.318) 0.318 5.754 ( -0.000 0.000 0.318) 0.318 5.829 ( 0.000 -0.000 3.438) 3.438 6.028 ( -0.000 0.000 -8.146) 8.146 6.028 ( -0.000 0.000 -8.146) 8.146 6.061 ( -0.000 0.000 -8.857) 8.857 7.198 ( 0.000 -0.000 13.671) 13.671 7.198 ( 0.000 -0.000 13.671) 13.671 7.811 ( -0.000 0.000 -15.081) 15.081 7.811 ( -0.000 0.000 -15.081) 15.081 8.695 ( 0.000 -0.000 16.747) 16.747 9.205 ( 0.000 -0.000 5.877) 5.877 9.249 ( -0.000 0.000 -6.786) 6.786 9.367 ( -0.000 0.000 -4.849) 4.849 9.825 ( 0.000 -0.000 5.803) 5.803 9.825 ( 0.000 -0.000 5.803) 5.803 10.156 ( 0.000 0.000 -9.148) 9.148 10.156 ( -0.000 0.000 -9.148) 9.148 10.749 ( 0.000 -0.000 5.549) 5.549 10.749 ( 0.000 -0.000 5.549) 5.549 10.885 ( 0.000 -0.000 0.828) 0.828 10.885 ( 0.000 0.000 0.828) 0.828 11.344 ( 0.000 -0.000 2.688) 2.688 11.344 ( 0.000 -0.000 2.688) 2.688 11.567 ( -0.000 0.000 -5.980) 5.980 11.567 ( -0.000 0.000 -5.980) 5.980 11.947 ( -0.000 0.000 -3.103) 3.103 12.022 ( -0.000 0.000 -4.490) 4.490 12.515 ( 0.000 -0.000 6.867) 6.867 12.634 ( -0.000 0.000 -0.593) 0.593 13.508 ( 0.000 -0.000 5.534) 5.534 13.508 ( 0.000 -0.000 5.534) 5.534 13.886 ( -0.000 0.000 -13.508) 13.508 13.886 ( -0.000 0.000 -13.508) 13.508 15.498 ( 0.000 -0.000 7.522) 7.522 15.744 ( -0.000 0.000 -5.604) 5.604 16.347 ( 0.000 -0.000 19.433) 19.433 16.861 ( 0.000 -0.000 21.575) 21.575 16.861 ( 0.000 -0.000 21.575) 21.575 17.181 ( -0.000 0.000 -23.439) 23.439 17.396 ( -0.000 -0.000 -6.616) 6.616 17.396 ( -0.000 0.000 -6.616) 6.616 ======================= 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 4.07e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -10.841 -6.259 1.916) 12.664 2.985 ( -2.353 -1.359 1.096) 2.930 3.130 ( -1.338 -0.773 7.570) 7.726 3.194 ( -0.759 -0.438 7.125) 7.179 3.261 ( 6.004 3.467 -3.396) 7.720 3.293 ( 0.563 0.325 -6.946) 6.977 3.516 ( 0.687 0.397 4.917) 4.981 3.572 ( -2.356 -1.360 -4.300) 5.089 3.674 ( 3.748 2.164 4.111) 5.970 3.757 ( 4.702 2.715 -5.622) 7.816 3.899 ( -9.483 -5.475 10.488) 15.163 3.977 ( -6.612 -3.817 7.646) 10.805 4.030 ( -6.747 -3.895 -2.753) 8.263 4.202 ( -0.186 -0.107 -12.850) 12.852 4.387 ( 2.156 1.245 2.007) 3.198 4.397 ( 2.611 1.507 -1.037) 3.188 4.665 ( 7.991 4.614 2.607) 9.588 4.671 ( 5.416 3.127 1.273) 6.382 5.300 ( -10.593 -6.116 7.008) 14.097 5.453 ( -5.478 -3.163 -10.880) 12.585 5.643 ( -1.179 -0.681 1.403) 1.955 5.654 ( -1.459 -0.843 -2.208) 2.778 5.721 ( 1.639 0.946 1.155) 2.217 5.760 ( 2.617 1.511 -0.707) 3.103 5.772 ( -1.957 -1.130 6.558) 6.936 5.853 ( 1.277 0.737 4.311) 4.556 5.861 ( -0.672 -0.388 -3.657) 3.739 5.949 ( 3.759 2.170 0.771) 4.408 5.950 ( 0.974 0.562 -6.850) 6.942 6.001 ( 3.578 2.066 -6.022) 7.303 7.334 ( -2.133 -1.231 16.665) 16.846 7.470 ( 4.342 2.507 16.680) 17.417 7.554 ( -1.991 -1.149 -17.266) 17.419 7.671 ( 2.973 1.717 -16.819) 17.165 8.910 ( -0.311 -0.179 17.325) 17.329 9.107 ( -0.782 -0.451 -13.601) 13.631 9.225 ( -3.955 -2.283 4.365) 6.317 9.270 ( -4.491 -2.593 -4.082) 6.600 9.850 ( -3.458 -1.996 9.134) 9.968 9.958 ( 1.018 0.588 8.212) 8.296 9.963 ( -4.129 -2.384 -10.677) 11.693 10.082 ( 2.043 1.180 -9.008) 9.312 10.764 ( -2.934 -1.694 4.823) 5.894 10.861 ( 1.426 0.823 -2.973) 3.398 10.899 ( 3.561 2.056 2.664) 4.900 10.939 ( 5.734 3.311 -0.722) 6.661 11.398 ( -0.181 -0.105 5.743) 5.747 11.438 ( 2.431 1.403 5.597) 6.262 11.491 ( 1.886 1.089 -6.264) 6.632 11.532 ( 4.039 2.332 -6.226) 7.779 11.927 ( -0.722 -0.417 1.120) 1.396 11.958 ( -0.983 -0.568 -3.803) 3.969 12.570 ( -1.099 -0.634 4.340) 4.521 12.610 ( -0.794 -0.459 -2.477) 2.642 13.530 ( -2.373 -1.370 9.855) 10.229 13.662 ( -2.531 -1.461 -12.845) 13.174 13.709 ( 6.171 3.563 8.610) 11.176 13.848 ( 7.777 4.490 -10.702) 13.971 15.558 ( -3.206 -1.851 7.616) 8.468 15.655 ( -1.337 -0.772 -6.823) 6.995 16.543 ( -6.070 -3.504 21.197) 22.326 16.744 ( -12.945 -7.474 -8.019) 16.963 16.964 ( -5.288 -3.053 0.010) 6.106 17.010 ( -12.481 -7.206 -10.805) 18.013 17.298 ( 7.789 4.497 18.462) 20.536 17.549 ( 13.904 8.028 -12.415) 20.295 =================== 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 2188.654 2188.654 1851.942 0.000 -0.000 -0.000 3/22638 20.0 476.261 476.261 406.913 0.000 -0.000 -0.000 3/22638 30.0 164.735 164.735 142.890 0.000 -0.000 -0.000 3/22638 40.0 82.049 82.049 71.790 0.000 -0.000 -0.000 3/22638 50.0 50.189 50.189 43.993 0.000 -0.000 -0.000 3/22638 60.0 34.710 34.710 30.441 0.000 -0.000 -0.000 3/22638 70.0 25.927 25.927 22.769 0.000 -0.000 -0.000 3/22638 80.0 20.399 20.399 17.961 0.000 -0.000 -0.000 3/22638 90.0 16.661 16.661 14.726 0.000 -0.000 -0.000 3/22638 100.0 13.999 13.999 12.434 0.000 -0.000 -0.000 3/22638 110.0 12.026 12.026 10.742 0.000 -0.000 -0.000 3/22638 120.0 10.516 10.516 9.452 0.000 -0.000 -0.000 3/22638 130.0 9.330 9.330 8.442 0.000 -0.000 -0.000 3/22638 140.0 8.379 8.379 7.633 0.000 -0.000 -0.000 3/22638 150.0 7.602 7.602 6.971 0.000 -0.000 -0.000 3/22638 160.0 6.956 6.956 6.422 0.000 -0.000 -0.000 3/22638 170.0 6.412 6.412 5.958 0.000 -0.000 -0.000 3/22638 180.0 5.948 5.948 5.562 0.000 -0.000 -0.000 3/22638 190.0 5.548 5.548 5.219 0.000 -0.000 -0.000 3/22638 200.0 5.200 5.200 4.920 0.000 -0.000 -0.000 3/22638 210.0 4.895 4.895 4.655 0.000 -0.000 -0.000 3/22638 220.0 4.624 4.624 4.420 0.000 -0.000 -0.000 3/22638 230.0 4.383 4.383 4.210 0.000 -0.000 -0.000 3/22638 240.0 4.167 4.167 4.020 0.000 -0.000 -0.000 3/22638 250.0 3.972 3.972 3.848 0.000 -0.000 -0.000 3/22638 260.0 3.795 3.795 3.691 0.000 -0.000 -0.000 3/22638 270.0 3.634 3.634 3.547 0.000 -0.000 -0.000 3/22638 280.0 3.487 3.487 3.414 0.000 -0.000 -0.000 3/22638 290.0 3.351 3.351 3.292 0.000 -0.000 -0.000 3/22638 300.0 3.226 3.226 3.179 0.000 -0.000 -0.000 3/22638 310.0 3.111 3.111 3.073 0.000 -0.000 -0.000 3/22638 320.0 3.003 3.003 2.975 0.000 -0.000 -0.000 3/22638 330.0 2.903 2.903 2.883 0.000 -0.000 -0.000 3/22638 340.0 2.810 2.810 2.797 0.000 -0.000 -0.000 3/22638 350.0 2.723 2.723 2.716 0.000 -0.000 -0.000 3/22638 360.0 2.641 2.641 2.639 0.000 -0.000 -0.000 3/22638 370.0 2.564 2.564 2.567 0.000 -0.000 -0.000 3/22638 380.0 2.492 2.492 2.499 0.000 -0.000 -0.000 3/22638 390.0 2.424 2.424 2.435 0.000 -0.000 -0.000 3/22638 400.0 2.359 2.359 2.373 0.000 -0.000 -0.000 3/22638 410.0 2.298 2.298 2.315 0.000 -0.000 -0.000 3/22638 420.0 2.240 2.240 2.260 0.000 -0.000 -0.000 3/22638 430.0 2.185 2.185 2.207 0.000 -0.000 -0.000 3/22638 440.0 2.133 2.133 2.157 0.000 -0.000 -0.000 3/22638 450.0 2.083 2.083 2.109 0.000 -0.000 -0.000 3/22638 460.0 2.036 2.036 2.063 0.000 -0.000 -0.000 3/22638 470.0 1.991 1.991 2.020 0.000 -0.000 -0.000 3/22638 480.0 1.947 1.947 1.978 0.000 -0.000 -0.000 3/22638 490.0 1.906 1.906 1.937 0.000 -0.000 -0.000 3/22638 500.0 1.866 1.866 1.899 0.000 -0.000 -0.000 3/22638 510.0 1.828 1.828 1.861 0.000 -0.000 -0.000 3/22638 520.0 1.792 1.792 1.826 0.000 -0.000 -0.000 3/22638 530.0 1.757 1.757 1.791 0.000 -0.000 -0.000 3/22638 540.0 1.723 1.723 1.758 0.000 -0.000 -0.000 3/22638 550.0 1.691 1.691 1.727 0.000 -0.000 -0.000 3/22638 560.0 1.660 1.660 1.696 0.000 -0.000 -0.000 3/22638 570.0 1.630 1.630 1.666 0.000 -0.000 -0.000 3/22638 580.0 1.601 1.601 1.638 0.000 -0.000 -0.000 3/22638 590.0 1.573 1.573 1.610 0.000 -0.000 -0.000 3/22638 600.0 1.546 1.546 1.583 0.000 -0.000 -0.000 3/22638 610.0 1.520 1.520 1.557 0.000 -0.000 -0.000 3/22638 620.0 1.495 1.495 1.532 0.000 -0.000 -0.000 3/22638 630.0 1.470 1.470 1.508 0.000 -0.000 -0.000 3/22638 640.0 1.447 1.447 1.485 0.000 -0.000 -0.000 3/22638 650.0 1.424 1.424 1.462 0.000 -0.000 -0.000 3/22638 660.0 1.402 1.402 1.440 0.000 -0.000 -0.000 3/22638 670.0 1.381 1.381 1.419 0.000 -0.000 -0.000 3/22638 680.0 1.360 1.360 1.398 0.000 -0.000 -0.000 3/22638 690.0 1.340 1.340 1.378 0.000 -0.000 -0.000 3/22638 700.0 1.320 1.320 1.358 0.000 -0.000 -0.000 3/22638 710.0 1.301 1.301 1.339 0.000 -0.000 -0.000 3/22638 720.0 1.283 1.283 1.320 0.000 -0.000 -0.000 3/22638 730.0 1.265 1.265 1.302 0.000 -0.000 -0.000 3/22638 740.0 1.248 1.248 1.285 0.000 -0.000 -0.000 3/22638 750.0 1.231 1.231 1.268 0.000 -0.000 -0.000 3/22638 760.0 1.214 1.214 1.251 0.000 -0.000 -0.000 3/22638 770.0 1.198 1.198 1.235 0.000 -0.000 -0.000 3/22638 780.0 1.183 1.183 1.219 0.000 -0.000 -0.000 3/22638 790.0 1.168 1.168 1.204 0.000 -0.000 -0.000 3/22638 800.0 1.153 1.153 1.189 0.000 -0.000 -0.000 3/22638 810.0 1.138 1.138 1.174 0.000 -0.000 -0.000 3/22638 820.0 1.124 1.124 1.160 0.000 -0.000 -0.000 3/22638 830.0 1.111 1.111 1.146 0.000 -0.000 -0.000 3/22638 840.0 1.097 1.097 1.133 0.000 -0.000 -0.000 3/22638 850.0 1.084 1.084 1.119 0.000 -0.000 -0.000 3/22638 860.0 1.071 1.071 1.106 0.000 -0.000 -0.000 3/22638 870.0 1.059 1.059 1.094 0.000 -0.000 -0.000 3/22638 880.0 1.047 1.047 1.081 0.000 -0.000 -0.000 3/22638 890.0 1.035 1.035 1.069 0.000 -0.000 -0.000 3/22638 900.0 1.023 1.023 1.057 0.000 -0.000 -0.000 3/22638 910.0 1.012 1.012 1.046 0.000 -0.000 -0.000 3/22638 920.0 1.001 1.001 1.034 0.000 -0.000 -0.000 3/22638 930.0 0.990 0.990 1.023 0.000 -0.000 -0.000 3/22638 940.0 0.979 0.979 1.013 0.000 -0.000 -0.000 3/22638 950.0 0.969 0.969 1.002 0.000 -0.000 -0.000 3/22638 960.0 0.959 0.959 0.991 0.000 -0.000 -0.000 3/22638 970.0 0.949 0.949 0.981 0.000 -0.000 -0.000 3/22638 980.0 0.939 0.939 0.971 0.000 -0.000 -0.000 3/22638 990.0 0.929 0.929 0.962 0.000 -0.000 -0.000 3/22638 1000.0 0.920 0.920 0.952 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 21:25:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|