----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:06:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.131924976202723 2.962918266471599 3.990110523333330 b -5.131924976202712 2.962918266471599 3.990110523333330 c 0.000000000000004 -5.925836532943207 3.990110523333330 Atomic positions (fractional): *1 O 0.76893900888284 0.57842983030936 0.44853307543896 15.999 2 O 0.44853307543895 0.76893900888284 0.57842983030936 15.999 3 O 0.57842983030936 0.44853307543896 0.76893900888284 15.999 4 O 0.92157016969064 0.73106099111716 0.05146692456105 15.999 5 O 0.05146692456105 0.92157016969064 0.73106099111716 15.999 6 O 0.73106099111716 0.05146692456105 0.92157016969064 15.999 7 O 0.23106099111716 0.42157016969064 0.55146692456104 15.999 8 O 0.55146692456105 0.23106099111716 0.42157016969064 15.999 9 O 0.42157016969064 0.55146692456105 0.23106099111716 15.999 10 O 0.07842983030936 0.26893900888284 0.94853307543895 15.999 11 O 0.26893900888284 0.94853307543896 0.07842983030936 15.999 12 O 0.94853307543895 0.07842983030936 0.26893900888284 15.999 *13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *15 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 16 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 *17 Ba 0.60336689210596 0.89663310789404 0.25000000000000 137.327 18 Ba 0.25000000000000 0.60336689210596 0.89663310789404 137.327 19 Ba 0.89663310789404 0.25000000000000 0.60336689210596 137.327 20 Ba 0.39663310789404 0.10336689210596 0.75000000000000 137.327 21 Ba 0.75000000000000 0.39663310789405 0.10336689210596 137.327 22 Ba 0.10336689210596 0.75000000000000 0.39663310789404 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.263849952405435 0.000000000000000 0.000000000000000 b -5.131924976202717 8.888754799414807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.970331570000001 Atomic positions (fractional): *1 O 0.17030503733912 0.15010089610476 0.59863397154372 15.999 > 1 2 O 0.84989910389524 0.02020414123436 0.59863397154372 15.999 > 2 3 O 0.97979585876564 0.82969496266088 0.59863397154372 15.999 > 3 4 O 0.35353747456769 0.51656577056190 0.56803269512295 15.999 > 4 5 O 0.48343422943810 0.83697170400579 0.56803269512295 15.999 > 5 6 O 0.16302829599421 0.64646252543231 0.56803269512295 15.999 > 6 7 O 0.82969496266088 0.84989910389524 0.40136602845628 15.999 > 7 8 O 0.15010089610476 0.97979585876564 0.40136602845628 15.999 > 8 9 O 0.02020414123436 0.17030503733912 0.40136602845628 15.999 > 9 10 O 0.64646252543231 0.48343422943810 0.43196730487705 15.999 > 10 11 O 0.83697170400579 0.35353747456769 0.43196730487705 15.999 > 11 12 O 0.51656577056190 0.16302829599421 0.43196730487705 15.999 > 12 13 O 0.83697170400579 0.48343422943810 0.93196730487705 15.999 > 1 14 O 0.51656577056190 0.35353747456769 0.93196730487705 15.999 > 2 15 O 0.64646252543231 0.16302829599421 0.93196730487705 15.999 > 3 16 O 0.02020414123436 0.84989910389524 0.90136602845628 15.999 > 4 17 O 0.15010089610476 0.17030503733912 0.90136602845628 15.999 > 5 18 O 0.82969496266088 0.97979585876564 0.90136602845628 15.999 > 6 19 O 0.49636162932754 0.18323243722857 0.73469936178961 15.999 > 7 20 O 0.81676756277143 0.31312919209897 0.73469936178961 15.999 > 8 21 O 0.68687080790102 0.50363837067246 0.73469936178961 15.999 > 9 22 O 0.31312919209897 0.81676756277143 0.76530063821039 15.999 > 10 23 O 0.50363837067246 0.68687080790102 0.76530063821039 15.999 > 11 24 O 0.18323243722857 0.49636162932754 0.76530063821039 15.999 > 12 25 O 0.50363837067246 0.81676756277143 0.26530063821039 15.999 > 1 26 O 0.18323243722857 0.68687080790102 0.26530063821039 15.999 > 2 27 O 0.31312919209897 0.49636162932754 0.26530063821039 15.999 > 3 28 O 0.68687080790102 0.18323243722857 0.23469936178961 15.999 > 4 29 O 0.81676756277143 0.50363837067246 0.23469936178961 15.999 > 5 30 O 0.49636162932754 0.31312919209897 0.23469936178961 15.999 > 6 31 O 0.16302829599421 0.51656577056190 0.06803269512295 15.999 > 7 32 O 0.48343422943810 0.64646252543231 0.06803269512295 15.999 > 8 33 O 0.35353747456769 0.83697170400579 0.06803269512295 15.999 > 9 34 O 0.97979585876564 0.15010089610476 0.09863397154372 15.999 > 10 35 O 0.17030503733912 0.02020414123436 0.09863397154372 15.999 > 11 36 O 0.84989910389524 0.82969496266088 0.09863397154372 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 15 44 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 16 45 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 15 46 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 16 47 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 15 48 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 16 *49 Ba 0.02003355877262 0.33333333333333 0.58333333333333 137.327 > 17 50 Ba 0.66666666666667 0.68670022543929 0.58333333333333 137.327 > 18 51 Ba 0.31329977456071 0.97996644122738 0.58333333333333 137.327 > 19 52 Ba 0.97996644122738 0.66666666666667 0.41666666666667 137.327 > 20 53 Ba 0.33333333333333 0.31329977456071 0.41666666666667 137.327 > 21 54 Ba 0.68670022543929 0.02003355877262 0.41666666666667 137.327 > 22 55 Ba 0.68670022543929 0.66666666666667 0.91666666666667 137.327 > 17 56 Ba 0.33333333333333 0.02003355877262 0.91666666666667 137.327 > 18 57 Ba 0.97996644122738 0.31329977456071 0.91666666666667 137.327 > 19 58 Ba 0.64663310789404 0.00000000000000 0.75000000000000 137.327 > 20 59 Ba 0.00000000000000 0.64663310789404 0.75000000000000 137.327 > 21 60 Ba 0.35336689210596 0.35336689210596 0.75000000000000 137.327 > 22 61 Ba 0.35336689210596 0.00000000000000 0.25000000000000 137.327 > 17 62 Ba 0.00000000000000 0.35336689210596 0.25000000000000 137.327 > 18 63 Ba 0.64663310789404 0.64663310789404 0.25000000000000 137.327 > 19 64 Ba 0.31329977456071 0.33333333333333 0.08333333333333 137.327 > 20 65 Ba 0.66666666666667 0.97996644122738 0.08333333333333 137.327 > 21 66 Ba 0.02003355877262 0.68670022543929 0.08333333333333 137.327 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.263849952405435 0.000000000000000 0.000000000000000 b -5.131924976202717 8.888754799414807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.970331570000001 Atomic positions (fractional): *1 O 0.17030503733912 0.15010089610476 0.59863397154372 15.999 > 1 2 O 0.84989910389524 0.02020414123436 0.59863397154372 15.999 > 2 3 O 0.97979585876564 0.82969496266088 0.59863397154372 15.999 > 3 4 O 0.35353747456769 0.51656577056190 0.56803269512295 15.999 > 4 5 O 0.48343422943810 0.83697170400579 0.56803269512295 15.999 > 5 6 O 0.16302829599421 0.64646252543231 0.56803269512295 15.999 > 6 7 O 0.82969496266088 0.84989910389524 0.40136602845628 15.999 > 7 8 O 0.15010089610476 0.97979585876564 0.40136602845628 15.999 > 8 9 O 0.02020414123436 0.17030503733912 0.40136602845628 15.999 > 9 10 O 0.64646252543231 0.48343422943810 0.43196730487705 15.999 > 10 11 O 0.83697170400579 0.35353747456769 0.43196730487705 15.999 > 11 12 O 0.51656577056190 0.16302829599421 0.43196730487705 15.999 > 12 13 O 0.83697170400579 0.48343422943810 0.93196730487705 15.999 > 1 14 O 0.51656577056190 0.35353747456769 0.93196730487705 15.999 > 2 15 O 0.64646252543231 0.16302829599421 0.93196730487705 15.999 > 3 16 O 0.02020414123436 0.84989910389524 0.90136602845628 15.999 > 4 17 O 0.15010089610476 0.17030503733912 0.90136602845628 15.999 > 5 18 O 0.82969496266088 0.97979585876564 0.90136602845628 15.999 > 6 19 O 0.49636162932754 0.18323243722857 0.73469936178961 15.999 > 7 20 O 0.81676756277143 0.31312919209897 0.73469936178961 15.999 > 8 21 O 0.68687080790102 0.50363837067246 0.73469936178961 15.999 > 9 22 O 0.31312919209897 0.81676756277143 0.76530063821039 15.999 > 10 23 O 0.50363837067246 0.68687080790102 0.76530063821039 15.999 > 11 24 O 0.18323243722857 0.49636162932754 0.76530063821039 15.999 > 12 25 O 0.50363837067246 0.81676756277143 0.26530063821039 15.999 > 1 26 O 0.18323243722857 0.68687080790102 0.26530063821039 15.999 > 2 27 O 0.31312919209897 0.49636162932754 0.26530063821039 15.999 > 3 28 O 0.68687080790102 0.18323243722857 0.23469936178961 15.999 > 4 29 O 0.81676756277143 0.50363837067246 0.23469936178961 15.999 > 5 30 O 0.49636162932754 0.31312919209897 0.23469936178961 15.999 > 6 31 O 0.16302829599421 0.51656577056190 0.06803269512295 15.999 > 7 32 O 0.48343422943810 0.64646252543231 0.06803269512295 15.999 > 8 33 O 0.35353747456769 0.83697170400579 0.06803269512295 15.999 > 9 34 O 0.97979585876564 0.15010089610476 0.09863397154372 15.999 > 10 35 O 0.17030503733912 0.02020414123436 0.09863397154372 15.999 > 11 36 O 0.84989910389524 0.82969496266088 0.09863397154372 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 15 44 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 16 45 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 15 46 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 16 47 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 15 48 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 16 *49 Ba 0.02003355877262 0.33333333333333 0.58333333333333 137.327 > 17 50 Ba 0.66666666666667 0.68670022543929 0.58333333333333 137.327 > 18 51 Ba 0.31329977456071 0.97996644122738 0.58333333333333 137.327 > 19 52 Ba 0.97996644122738 0.66666666666667 0.41666666666667 137.327 > 20 53 Ba 0.33333333333333 0.31329977456071 0.41666666666667 137.327 > 21 54 Ba 0.68670022543929 0.02003355877262 0.41666666666667 137.327 > 22 55 Ba 0.68670022543929 0.66666666666667 0.91666666666667 137.327 > 17 56 Ba 0.33333333333333 0.02003355877262 0.91666666666667 137.327 > 18 57 Ba 0.97996644122738 0.31329977456071 0.91666666666667 137.327 > 19 58 Ba 0.64663310789404 0.00000000000000 0.75000000000000 137.327 > 20 59 Ba 0.00000000000000 0.64663310789404 0.75000000000000 137.327 > 21 60 Ba 0.35336689210596 0.35336689210596 0.75000000000000 137.327 > 22 61 Ba 0.35336689210596 0.00000000000000 0.25000000000000 137.327 > 17 62 Ba 0.00000000000000 0.35336689210596 0.25000000000000 137.327 > 18 63 Ba 0.64663310789404 0.64663310789404 0.25000000000000 137.327 > 19 64 Ba 0.31329977456071 0.33333333333333 0.08333333333333 137.327 > 20 65 Ba 0.66666666666667 0.97996644122738 0.08333333333333 137.327 > 21 66 Ba 0.02003355877262 0.68670022543929 0.08333333333333 137.327 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5501942 0.0000000 0.0000000 0.0000000 4.5501942 0.0000000 0.0000000 0.0000000 4.2511188 -------------------------- Born effective charges -------------------------- 1 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 2 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 3 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 4 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 5 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 6 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 7 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 8 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 9 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 10 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 11 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 12 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 13 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 14 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 15 Nb 6.6356016 0.0093204 -0.0000000 -0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 16 Nb 6.6356016 -0.0093204 -0.0000000 0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 17 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 18 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 19 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 20 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 21 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 22 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 ---------------------------------------------------------------------------- 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: 300 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: 0.296 Solver_block: 200 / 240 - Time: 0.315 Solver_block: 240 / 240 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.763 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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 23:06:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.131924976202723 2.962918266471599 3.990110523333330 b -5.131924976202712 2.962918266471599 3.990110523333330 c 0.000000000000004 -5.925836532943207 3.990110523333330 Atomic positions (fractional): 1 O 0.76893900888284 0.57842983030936 0.44853307543896 15.999 2 O 0.44853307543895 0.76893900888284 0.57842983030936 15.999 3 O 0.57842983030936 0.44853307543896 0.76893900888284 15.999 4 O 0.92157016969064 0.73106099111716 0.05146692456105 15.999 5 O 0.05146692456105 0.92157016969064 0.73106099111716 15.999 6 O 0.73106099111716 0.05146692456105 0.92157016969064 15.999 7 O 0.23106099111716 0.42157016969064 0.55146692456104 15.999 8 O 0.55146692456105 0.23106099111716 0.42157016969064 15.999 9 O 0.42157016969064 0.55146692456105 0.23106099111716 15.999 10 O 0.07842983030936 0.26893900888284 0.94853307543895 15.999 11 O 0.26893900888284 0.94853307543896 0.07842983030936 15.999 12 O 0.94853307543895 0.07842983030936 0.26893900888284 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 16 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 17 Ba 0.60336689210596 0.89663310789404 0.25000000000000 137.327 18 Ba 0.25000000000000 0.60336689210596 0.89663310789404 137.327 19 Ba 0.89663310789404 0.25000000000000 0.60336689210596 137.327 20 Ba 0.39663310789404 0.10336689210596 0.75000000000000 137.327 21 Ba 0.75000000000000 0.39663310789405 0.10336689210596 137.327 22 Ba 0.10336689210596 0.75000000000000 0.39663310789404 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.263849952405435 0.000000000000000 0.000000000000000 b -5.131924976202717 8.888754799414807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.970331570000001 Atomic positions (fractional): 1 O 0.17030503733912 0.15010089610476 0.59863397154372 15.999 > 1 2 O 0.84989910389524 0.02020414123436 0.59863397154372 15.999 > 2 3 O 0.97979585876564 0.82969496266088 0.59863397154372 15.999 > 3 4 O 0.35353747456769 0.51656577056190 0.56803269512295 15.999 > 4 5 O 0.48343422943810 0.83697170400579 0.56803269512295 15.999 > 5 6 O 0.16302829599421 0.64646252543231 0.56803269512295 15.999 > 6 7 O 0.82969496266088 0.84989910389524 0.40136602845628 15.999 > 7 8 O 0.15010089610476 0.97979585876564 0.40136602845628 15.999 > 8 9 O 0.02020414123436 0.17030503733912 0.40136602845628 15.999 > 9 10 O 0.64646252543231 0.48343422943810 0.43196730487705 15.999 > 10 11 O 0.83697170400579 0.35353747456769 0.43196730487705 15.999 > 11 12 O 0.51656577056190 0.16302829599421 0.43196730487705 15.999 > 12 13 O 0.83697170400579 0.48343422943810 0.93196730487705 15.999 > 1 14 O 0.51656577056190 0.35353747456769 0.93196730487705 15.999 > 2 15 O 0.64646252543231 0.16302829599421 0.93196730487705 15.999 > 3 16 O 0.02020414123436 0.84989910389524 0.90136602845628 15.999 > 4 17 O 0.15010089610476 0.17030503733912 0.90136602845628 15.999 > 5 18 O 0.82969496266088 0.97979585876564 0.90136602845628 15.999 > 6 19 O 0.49636162932754 0.18323243722857 0.73469936178961 15.999 > 7 20 O 0.81676756277143 0.31312919209897 0.73469936178961 15.999 > 8 21 O 0.68687080790102 0.50363837067246 0.73469936178961 15.999 > 9 22 O 0.31312919209897 0.81676756277143 0.76530063821039 15.999 > 10 23 O 0.50363837067246 0.68687080790102 0.76530063821039 15.999 > 11 24 O 0.18323243722857 0.49636162932754 0.76530063821039 15.999 > 12 25 O 0.50363837067246 0.81676756277143 0.26530063821039 15.999 > 1 26 O 0.18323243722857 0.68687080790102 0.26530063821039 15.999 > 2 27 O 0.31312919209897 0.49636162932754 0.26530063821039 15.999 > 3 28 O 0.68687080790102 0.18323243722857 0.23469936178961 15.999 > 4 29 O 0.81676756277143 0.50363837067246 0.23469936178961 15.999 > 5 30 O 0.49636162932754 0.31312919209897 0.23469936178961 15.999 > 6 31 O 0.16302829599421 0.51656577056190 0.06803269512295 15.999 > 7 32 O 0.48343422943810 0.64646252543231 0.06803269512295 15.999 > 8 33 O 0.35353747456769 0.83697170400579 0.06803269512295 15.999 > 9 34 O 0.97979585876564 0.15010089610476 0.09863397154372 15.999 > 10 35 O 0.17030503733912 0.02020414123436 0.09863397154372 15.999 > 11 36 O 0.84989910389524 0.82969496266088 0.09863397154372 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 43 44 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 44 45 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 43 46 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 44 47 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 43 48 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 44 49 Ba 0.02003355877262 0.33333333333333 0.58333333333333 137.327 > 49 50 Ba 0.66666666666667 0.68670022543929 0.58333333333333 137.327 > 50 51 Ba 0.31329977456071 0.97996644122738 0.58333333333333 137.327 > 51 52 Ba 0.97996644122738 0.66666666666667 0.41666666666667 137.327 > 52 53 Ba 0.33333333333333 0.31329977456071 0.41666666666667 137.327 > 53 54 Ba 0.68670022543929 0.02003355877262 0.41666666666667 137.327 > 54 55 Ba 0.68670022543929 0.66666666666667 0.91666666666667 137.327 > 49 56 Ba 0.33333333333333 0.02003355877262 0.91666666666667 137.327 > 50 57 Ba 0.97996644122738 0.31329977456071 0.91666666666667 137.327 > 51 58 Ba 0.64663310789404 0.00000000000000 0.75000000000000 137.327 > 52 59 Ba 0.00000000000000 0.64663310789404 0.75000000000000 137.327 > 53 60 Ba 0.35336689210596 0.35336689210596 0.75000000000000 137.327 > 54 61 Ba 0.35336689210596 0.00000000000000 0.25000000000000 137.327 > 49 62 Ba 0.00000000000000 0.35336689210596 0.25000000000000 137.327 > 50 63 Ba 0.64663310789404 0.64663310789404 0.25000000000000 137.327 > 51 64 Ba 0.31329977456071 0.33333333333333 0.08333333333333 137.327 > 52 65 Ba 0.66666666666667 0.97996644122738 0.08333333333333 137.327 > 53 66 Ba 0.02003355877262 0.68670022543929 0.08333333333333 137.327 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5501942 0.0000000 0.0000000 0.0000000 4.5501942 0.0000000 0.0000000 0.0000000 4.2511188 -------------------------- Born effective charges -------------------------- 1 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 2 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 3 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 4 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 5 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 6 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 7 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 8 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 9 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 10 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 11 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 12 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 13 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 14 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 15 Nb 6.6356016 0.0093204 -0.0000000 -0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 16 Nb 6.6356016 -0.0093204 -0.0000000 0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 17 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 18 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 19 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 20 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 21 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 22 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.131924976202723 2.962918266471599 3.990110523333330 b -5.131924976202712 2.962918266471599 3.990110523333330 c 0.000000000000004 -5.925836532943207 3.990110523333330 Atomic positions (fractional): 1 O 0.76893900888284 0.57842983030936 0.44853307543896 15.999 2 O 0.44853307543895 0.76893900888284 0.57842983030936 15.999 3 O 0.57842983030936 0.44853307543896 0.76893900888284 15.999 4 O 0.92157016969064 0.73106099111716 0.05146692456105 15.999 5 O 0.05146692456105 0.92157016969064 0.73106099111716 15.999 6 O 0.73106099111716 0.05146692456105 0.92157016969064 15.999 7 O 0.23106099111716 0.42157016969064 0.55146692456104 15.999 8 O 0.55146692456105 0.23106099111716 0.42157016969064 15.999 9 O 0.42157016969064 0.55146692456105 0.23106099111716 15.999 10 O 0.07842983030936 0.26893900888284 0.94853307543895 15.999 11 O 0.26893900888284 0.94853307543896 0.07842983030936 15.999 12 O 0.94853307543895 0.07842983030936 0.26893900888284 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 16 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 17 Ba 0.60336689210596 0.89663310789404 0.25000000000000 137.327 18 Ba 0.25000000000000 0.60336689210596 0.89663310789404 137.327 19 Ba 0.89663310789404 0.25000000000000 0.60336689210596 137.327 20 Ba 0.39663310789404 0.10336689210596 0.75000000000000 137.327 21 Ba 0.75000000000000 0.39663310789405 0.10336689210596 137.327 22 Ba 0.10336689210596 0.75000000000000 0.39663310789404 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.263849952405435 0.000000000000000 0.000000000000000 b -5.131924976202717 8.888754799414807 0.000000000000000 c 0.000000000000000 0.000000000000000 11.970331570000001 Atomic positions (fractional): 1 O 0.17030503733912 0.15010089610476 0.59863397154372 15.999 > 1 2 O 0.84989910389524 0.02020414123436 0.59863397154372 15.999 > 2 3 O 0.97979585876564 0.82969496266088 0.59863397154372 15.999 > 3 4 O 0.35353747456769 0.51656577056190 0.56803269512295 15.999 > 4 5 O 0.48343422943810 0.83697170400579 0.56803269512295 15.999 > 5 6 O 0.16302829599421 0.64646252543231 0.56803269512295 15.999 > 6 7 O 0.82969496266088 0.84989910389524 0.40136602845628 15.999 > 7 8 O 0.15010089610476 0.97979585876564 0.40136602845628 15.999 > 8 9 O 0.02020414123436 0.17030503733912 0.40136602845628 15.999 > 9 10 O 0.64646252543231 0.48343422943810 0.43196730487705 15.999 > 10 11 O 0.83697170400579 0.35353747456769 0.43196730487705 15.999 > 11 12 O 0.51656577056190 0.16302829599421 0.43196730487705 15.999 > 12 13 O 0.83697170400579 0.48343422943810 0.93196730487705 15.999 > 1 14 O 0.51656577056190 0.35353747456769 0.93196730487705 15.999 > 2 15 O 0.64646252543231 0.16302829599421 0.93196730487705 15.999 > 3 16 O 0.02020414123436 0.84989910389524 0.90136602845628 15.999 > 4 17 O 0.15010089610476 0.17030503733912 0.90136602845628 15.999 > 5 18 O 0.82969496266088 0.97979585876564 0.90136602845628 15.999 > 6 19 O 0.49636162932754 0.18323243722857 0.73469936178961 15.999 > 7 20 O 0.81676756277143 0.31312919209897 0.73469936178961 15.999 > 8 21 O 0.68687080790102 0.50363837067246 0.73469936178961 15.999 > 9 22 O 0.31312919209897 0.81676756277143 0.76530063821039 15.999 > 10 23 O 0.50363837067246 0.68687080790102 0.76530063821039 15.999 > 11 24 O 0.18323243722857 0.49636162932754 0.76530063821039 15.999 > 12 25 O 0.50363837067246 0.81676756277143 0.26530063821039 15.999 > 1 26 O 0.18323243722857 0.68687080790102 0.26530063821039 15.999 > 2 27 O 0.31312919209897 0.49636162932754 0.26530063821039 15.999 > 3 28 O 0.68687080790102 0.18323243722857 0.23469936178961 15.999 > 4 29 O 0.81676756277143 0.50363837067246 0.23469936178961 15.999 > 5 30 O 0.49636162932754 0.31312919209897 0.23469936178961 15.999 > 6 31 O 0.16302829599421 0.51656577056190 0.06803269512295 15.999 > 7 32 O 0.48343422943810 0.64646252543231 0.06803269512295 15.999 > 8 33 O 0.35353747456769 0.83697170400579 0.06803269512295 15.999 > 9 34 O 0.97979585876564 0.15010089610476 0.09863397154372 15.999 > 10 35 O 0.17030503733912 0.02020414123436 0.09863397154372 15.999 > 11 36 O 0.84989910389524 0.82969496266088 0.09863397154372 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 43 44 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 44 45 Nb 0.66666666666667 0.33333333333333 0.33333333333333 92.906 > 43 46 Nb 0.66666666666667 0.33333333333333 0.83333333333333 92.906 > 44 47 Nb 0.33333333333333 0.66666666666667 0.66666666666667 92.906 > 43 48 Nb 0.33333333333333 0.66666666666667 0.16666666666667 92.906 > 44 49 Ba 0.02003355877262 0.33333333333333 0.58333333333333 137.327 > 49 50 Ba 0.66666666666667 0.68670022543929 0.58333333333333 137.327 > 50 51 Ba 0.31329977456071 0.97996644122738 0.58333333333333 137.327 > 51 52 Ba 0.97996644122738 0.66666666666667 0.41666666666667 137.327 > 52 53 Ba 0.33333333333333 0.31329977456071 0.41666666666667 137.327 > 53 54 Ba 0.68670022543929 0.02003355877262 0.41666666666667 137.327 > 54 55 Ba 0.68670022543929 0.66666666666667 0.91666666666667 137.327 > 49 56 Ba 0.33333333333333 0.02003355877262 0.91666666666667 137.327 > 50 57 Ba 0.97996644122738 0.31329977456071 0.91666666666667 137.327 > 51 58 Ba 0.64663310789404 0.00000000000000 0.75000000000000 137.327 > 52 59 Ba 0.00000000000000 0.64663310789404 0.75000000000000 137.327 > 53 60 Ba 0.35336689210596 0.35336689210596 0.75000000000000 137.327 > 54 61 Ba 0.35336689210596 0.00000000000000 0.25000000000000 137.327 > 49 62 Ba 0.00000000000000 0.35336689210596 0.25000000000000 137.327 > 50 63 Ba 0.64663310789404 0.64663310789404 0.25000000000000 137.327 > 51 64 Ba 0.31329977456071 0.33333333333333 0.08333333333333 137.327 > 52 65 Ba 0.66666666666667 0.97996644122738 0.08333333333333 137.327 > 53 66 Ba 0.02003355877262 0.68670022543929 0.08333333333333 137.327 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5501942 0.0000000 0.0000000 0.0000000 4.5501942 0.0000000 0.0000000 0.0000000 4.2511188 -------------------------- Born effective charges -------------------------- 1 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 2 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 3 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 4 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 5 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 6 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 7 O -2.4284268 -0.6118367 -0.6518281 -0.6482917 -2.9276283 -0.9540598 -0.6102911 -0.8676842 -2.4951271 8 O -3.3484795 0.1170990 1.1521541 0.0806440 -2.0075756 -0.0874698 1.0565821 -0.0946855 -2.4951271 9 O -2.2571763 0.5494202 -0.5003260 0.5129652 -3.0988788 1.0415296 -0.4462910 0.9623697 -2.4951271 10 O -2.4284268 0.6118367 0.6518281 0.6482917 -2.9276283 -0.9540598 0.6102911 -0.8676842 -2.4951271 11 O -3.3484795 -0.1170990 -1.1521541 -0.0806440 -2.0075756 -0.0874698 -1.0565821 -0.0946855 -2.4951271 12 O -2.2571763 -0.5494202 0.5003260 -0.5129652 -3.0988788 1.0415296 0.4462910 0.9623697 -2.4951271 13 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 14 Na 0.8041563 0.0000000 -0.0000000 -0.0000000 0.8041563 -0.0000000 -0.0000000 0.0000000 1.4240556 15 Nb 6.6356016 0.0093204 -0.0000000 -0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 16 Nb 6.6356016 -0.0093204 -0.0000000 0.0093204 6.6356016 -0.0000000 -0.0000000 0.0000000 5.8800299 17 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 18 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 19 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 20 Ba 2.7308334 -0.0000000 -0.0000000 0.0000000 3.0214382 0.5475545 -0.0000000 0.5519391 2.5555590 21 Ba 2.9487870 0.1258356 -0.4741961 0.1258356 2.8034846 -0.2737773 -0.4779933 -0.2759696 2.5555590 22 Ba 2.9487870 -0.1258356 0.4741961 -0.1258356 2.8034846 -0.2737773 0.4779933 -0.2759696 2.5555590 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (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: 0.58, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 9.926 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.808 ( 0.000 0.000 0.000) 0.000 11.101 ( 0.000 0.000 0.000) 0.000 11.101 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.869 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 12.903 ( 0.000 0.000 0.000) 0.000 14.173 ( 0.000 0.000 0.000) 0.000 14.173 ( 0.000 0.000 0.000) 0.000 14.306 ( 0.000 0.000 0.000) 0.000 14.320 ( 0.000 0.000 0.000) 0.000 14.320 ( 0.000 0.000 0.000) 0.000 15.203 ( 0.000 0.000 0.000) 0.000 15.203 ( 0.000 0.000 0.000) 0.000 19.834 ( 0.000 0.000 0.000) 0.000 19.881 ( 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 16.956 9.789 18.033) 26.618 0.534 ( 18.322 10.578 16.053) 26.558 1.001 ( 33.328 19.242 29.115) 48.256 2.306 ( -1.588 -0.917 -1.362) 2.284 2.325 ( 1.923 1.110 -1.101) 2.478 2.433 ( 6.827 3.942 2.471) 8.262 2.579 ( -2.226 -1.285 1.018) 2.765 2.673 ( -3.105 -1.793 -4.026) 5.391 2.794 ( -8.892 -5.134 2.215) 10.504 2.846 ( -1.468 -0.847 -0.827) 1.886 3.053 ( 2.171 1.253 -6.923) 7.363 3.101 ( 0.678 0.391 0.701) 1.050 3.165 ( 6.279 3.625 -6.434) 9.694 3.281 ( -4.079 -2.355 2.874) 5.518 3.377 ( 1.615 0.932 2.688) 3.272 3.631 ( -2.727 -1.574 -0.333) 3.166 3.632 ( -2.327 -1.343 -0.431) 2.721 4.086 ( -2.823 -1.630 9.956) 10.476 4.218 ( -5.419 -3.129 0.598) 6.286 4.467 ( -0.336 -0.194 0.829) 0.915 4.565 ( 2.391 1.380 -1.984) 3.400 4.848 ( 3.189 1.841 -1.757) 4.080 5.042 ( 4.273 2.467 -2.442) 5.505 5.093 ( -1.715 -0.990 -5.414) 5.765 5.100 ( -0.314 -0.181 -6.846) 6.856 5.144 ( 0.417 0.241 -8.352) 8.366 5.267 ( 0.156 0.090 -2.950) 2.956 5.378 ( -0.887 -0.512 1.815) 2.084 5.442 ( -4.861 -2.806 -4.476) 7.179 5.717 ( 18.688 10.789 -27.912) 35.281 5.876 ( 0.756 0.437 -1.429) 1.675 5.902 ( 0.686 0.396 1.819) 1.984 5.975 ( 11.209 6.472 -7.856) 15.141 6.134 ( -0.881 -0.509 -5.156) 5.255 6.187 ( 2.408 1.390 -2.198) 3.545 7.120 ( -3.964 -2.289 0.809) 4.649 7.286 ( 0.073 0.042 5.059) 5.060 7.317 ( 3.339 1.928 3.217) 5.021 7.770 ( 0.691 0.399 -0.807) 1.135 7.788 ( 0.556 0.321 0.472) 0.797 7.935 ( 0.459 0.265 6.340) 6.362 8.205 ( -25.103 -14.493 36.169) 46.351 9.148 ( 2.619 1.512 1.056) 3.203 9.685 ( 13.686 7.901 -22.792) 27.735 10.087 ( -10.206 -5.893 4.323) 12.553 10.287 ( -11.927 -6.886 4.223) 14.405 10.566 ( -4.380 -2.529 6.944) 8.591 10.600 ( 5.104 2.947 -3.799) 7.012 10.728 ( 4.187 2.418 -15.090) 15.846 11.066 ( -3.145 -1.816 -0.582) 3.678 11.112 ( 1.375 0.794 1.129) 1.948 11.294 ( 1.554 0.897 12.233) 12.364 11.508 ( 16.974 9.800 -28.299) 34.424 11.845 ( 2.357 1.361 -7.236) 7.731 12.604 ( 5.645 3.259 5.911) 8.799 12.659 ( 9.661 5.578 -2.802) 11.502 13.576 ( -27.641 -15.959 34.036) 46.660 13.987 ( -2.159 -1.246 -20.001) 20.155 14.198 ( -5.830 -3.366 12.501) 14.198 14.267 ( -2.064 -1.192 -1.844) 3.013 14.401 ( 2.567 1.482 5.502) 6.250 15.156 ( -2.819 -1.627 -3.255) 4.603 15.467 ( 12.555 7.249 19.052) 23.940 17.843 ( 4.371 2.524 -23.121) 23.666 19.852 ( 0.633 0.365 1.847) 1.987 19.905 ( 1.770 1.022 0.796) 2.193 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 16.592 9.579 16.981) 25.601 1.058 ( 17.674 10.204 15.439) 25.590 1.878 ( 26.672 15.399 19.620) 36.517 2.221 ( -3.772 -2.178 -3.725) 5.731 2.283 ( -4.707 -2.717 -6.404) 8.399 2.523 ( -3.668 -2.118 0.294) 4.246 2.540 ( -3.041 -1.756 -6.475) 7.365 2.670 ( 12.178 7.031 6.319) 15.417 2.684 ( -4.828 -2.787 5.337) 7.718 2.847 ( 1.319 0.761 2.539) 2.960 3.039 ( 0.275 0.159 -2.744) 2.762 3.097 ( 0.532 0.307 -2.077) 2.166 3.131 ( 0.025 0.014 -7.635) 7.635 3.307 ( 2.922 1.687 2.474) 4.184 3.367 ( -4.819 -2.782 0.448) 5.583 3.565 ( -4.219 -2.436 0.904) 4.954 3.588 ( -1.646 -0.950 -0.428) 1.948 4.061 ( -10.023 -5.787 -2.934) 11.939 4.173 ( -3.086 -1.782 13.710) 14.166 4.484 ( 2.247 1.297 0.495) 2.641 4.629 ( 5.278 3.047 -2.811) 6.711 4.887 ( -0.436 -0.251 -18.998) 19.004 4.890 ( 1.619 0.935 0.797) 2.033 4.942 ( -5.633 -3.252 -7.533) 9.953 5.012 ( 0.942 0.544 -5.763) 5.865 5.188 ( -5.879 -3.394 -1.177) 6.890 5.228 ( 6.785 3.917 1.144) 7.917 5.346 ( -2.782 -1.606 0.663) 3.280 5.374 ( -1.492 -0.862 1.720) 2.435 5.675 ( 6.288 3.631 -17.223) 18.691 5.880 ( -0.262 -0.151 1.287) 1.322 5.934 ( -2.066 -1.193 5.098) 5.629 6.057 ( 2.460 1.420 -8.713) 9.164 6.095 ( 3.390 1.957 0.287) 3.925 6.257 ( 7.917 4.571 1.805) 9.318 7.004 ( -8.953 -5.169 -0.331) 10.343 7.371 ( 0.663 0.383 7.706) 7.744 7.438 ( 2.093 1.208 7.230) 7.623 7.764 ( 3.089 1.783 -6.343) 7.277 7.800 ( -0.007 -0.004 0.014) 0.016 8.034 ( 0.898 0.518 7.050) 7.126 8.170 ( -11.461 -6.617 15.469) 20.358 9.240 ( 5.364 3.097 2.111) 6.544 9.670 ( 9.898 5.715 -15.642) 19.372 9.886 ( -10.301 -5.947 -4.824) 12.835 10.065 ( -15.114 -8.726 2.731) 17.665 10.586 ( -4.218 -2.436 9.490) 10.667 10.656 ( 6.816 3.935 -9.780) 12.553 10.667 ( 4.753 2.744 -4.680) 7.213 10.980 ( -5.152 -2.975 -0.620) 5.981 11.178 ( 3.386 1.955 2.222) 4.497 11.465 ( 3.747 2.163 -11.211) 12.017 11.470 ( 1.114 0.643 12.401) 12.468 11.795 ( 3.719 2.147 -10.488) 11.334 12.824 ( 7.832 4.522 8.262) 12.249 12.851 ( 8.737 5.044 5.351) 11.420 13.444 ( -13.098 -7.562 7.979) 17.100 13.693 ( -2.991 -1.727 -20.113) 20.408 14.222 ( 1.789 1.033 -4.825) 5.248 14.234 ( -8.581 -4.954 15.217) 18.158 14.524 ( 4.694 2.710 3.889) 6.670 15.028 ( -5.013 -2.894 -5.631) 8.076 16.011 ( 15.849 9.150 24.892) 30.895 17.564 ( -6.093 -3.518 -20.459) 21.635 19.896 ( 0.893 0.516 2.830) 3.012 19.949 ( 1.786 1.031 0.255) 2.079 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 15.365 8.871 13.604) 22.357 1.546 ( 15.556 8.982 14.538) 23.109 1.948 ( -10.978 -6.338 -9.134) 15.624 1.988 ( -12.990 -7.500 -11.816) 19.095 2.413 ( 2.944 1.700 2.913) 4.476 2.449 ( -0.047 -0.027 -4.220) 4.220 2.573 ( 13.865 8.005 3.488) 16.385 2.728 ( -1.713 -0.989 7.241) 7.506 2.866 ( 0.952 0.549 1.051) 1.521 2.924 ( -6.243 -3.605 -4.011) 8.250 2.990 ( 3.017 1.742 3.569) 4.987 3.084 ( -1.366 -0.789 -3.221) 3.586 3.142 ( 9.831 5.676 3.804) 11.972 3.269 ( -4.494 -2.594 1.027) 5.289 3.413 ( 6.410 3.701 3.170) 8.051 3.530 ( -1.043 -0.602 3.777) 3.964 3.543 ( -1.603 -0.926 -2.669) 3.248 3.767 ( -14.033 -8.102 -8.614) 18.351 4.304 ( -3.249 -1.876 18.530) 18.906 4.502 ( 0.551 0.318 -18.226) 18.237 4.584 ( 6.366 3.675 -1.629) 7.529 4.741 ( -7.088 -4.092 -4.951) 9.566 4.854 ( 6.740 3.891 -0.360) 7.791 4.918 ( -0.495 -0.286 1.494) 1.600 4.977 ( 2.350 1.357 -4.612) 5.351 5.048 ( -7.689 -4.439 -0.137) 8.879 5.320 ( 3.005 1.735 -3.092) 4.648 5.325 ( -1.893 -1.093 2.393) 3.241 5.419 ( 0.884 0.510 8.858) 8.917 5.558 ( 0.602 0.347 -12.491) 12.510 5.897 ( -0.598 -0.345 2.984) 3.062 5.928 ( -2.209 -1.275 0.818) 2.679 6.049 ( 4.020 2.321 -3.073) 5.567 6.095 ( -1.013 -0.585 -1.707) 2.069 6.505 ( 12.808 7.395 4.147) 15.360 6.786 ( -12.468 -7.198 -2.436) 14.601 7.478 ( 1.872 1.081 5.234) 5.663 7.526 ( -1.749 -1.010 4.807) 5.214 7.746 ( 4.881 2.818 -7.303) 9.224 7.778 ( -2.658 -1.534 0.717) 3.152 8.117 ( 2.024 1.169 1.746) 2.917 8.151 ( -5.074 -2.929 6.459) 8.720 9.399 ( 8.186 4.726 3.400) 10.046 9.621 ( -9.997 -5.772 -4.611) 12.430 9.707 ( 10.988 6.344 -11.774) 17.310 9.837 ( -13.906 -8.029 5.747) 17.054 10.622 ( -4.157 -2.400 8.928) 10.137 10.641 ( 5.101 2.945 -8.996) 10.753 10.754 ( 6.163 3.558 -0.778) 7.159 10.868 ( -6.125 -3.536 -0.302) 7.079 11.280 ( 3.198 1.847 4.061) 5.489 11.383 ( -1.045 -0.604 -6.394) 6.507 11.621 ( -0.313 -0.181 11.390) 11.396 11.727 ( 2.537 1.465 -10.956) 11.341 13.054 ( 5.652 3.263 7.824) 10.188 13.084 ( 8.269 4.774 4.542) 10.574 13.298 ( -10.305 -5.950 6.225) 13.429 13.409 ( -2.259 -1.304 -18.609) 18.791 14.219 ( 6.424 3.709 -8.709) 11.440 14.237 ( -8.915 -5.147 12.783) 16.413 14.673 ( 5.798 3.347 4.840) 8.261 14.851 ( -6.034 -3.484 -6.150) 9.293 16.603 ( 14.984 8.651 25.018) 30.418 17.139 ( -11.634 -6.717 -22.730) 26.403 19.943 ( 0.488 0.282 2.554) 2.616 19.966 ( 0.611 0.353 -1.245) 1.431 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 13.277 20.432) 24.367 0.755 ( 0.000 12.553 21.766) 25.126 1.436 ( 0.000 25.251 37.704) 45.379 2.304 ( -0.000 0.194 -1.605) 1.616 2.339 ( -0.000 3.715 -0.493) 3.747 2.425 ( -0.000 4.646 1.760) 4.969 2.586 ( 0.000 -6.357 -5.799) 8.605 2.620 ( 0.000 -1.741 4.485) 4.811 2.863 ( -0.000 -0.991 -1.729) 1.993 2.864 ( -0.000 1.193 0.922) 1.507 2.959 ( -0.000 1.544 -8.310) 8.452 2.970 ( -0.000 -2.215 -7.704) 8.016 3.141 ( -0.000 2.177 0.285) 2.195 3.325 ( 0.000 -3.441 1.257) 3.664 3.402 ( -0.000 1.842 2.502) 3.107 3.614 ( 0.000 -3.672 -1.188) 3.859 3.630 ( 0.000 -2.460 -0.180) 2.466 4.244 ( 0.000 -4.956 15.343) 16.124 4.249 ( 0.000 -4.012 1.298) 4.217 4.483 ( -0.000 0.644 -4.188) 4.237 4.562 ( -0.000 3.637 2.914) 4.660 4.798 ( -0.000 7.857 -3.463) 8.586 4.928 ( -0.000 -2.143 -17.848) 17.976 4.997 ( -0.000 -1.088 -7.427) 7.507 5.038 ( -0.000 0.055 -7.021) 7.021 5.056 ( -0.000 5.703 -1.519) 5.902 5.149 ( -0.000 8.782 -8.068) 11.926 5.373 ( -0.000 -2.325 -5.965) 6.402 5.382 ( 0.000 -2.294 1.949) 3.010 5.505 ( -0.000 16.672 -10.403) 19.651 5.886 ( 0.000 -3.790 3.849) 5.402 5.936 ( -0.000 3.132 -0.808) 3.234 6.014 ( 0.000 -0.411 2.811) 2.841 6.100 ( -0.000 3.351 -0.187) 3.357 6.154 ( -0.000 1.304 0.214) 1.322 7.145 ( 0.000 -4.272 2.182) 4.797 7.337 ( 0.000 -0.691 6.832) 6.867 7.409 ( -0.000 5.930 7.133) 9.276 7.716 ( 0.000 -2.985 -3.464) 4.572 7.804 ( -0.000 2.859 -0.136) 2.862 8.019 ( 0.000 0.210 6.831) 6.834 8.504 ( 0.000 -26.314 12.607) 29.178 9.099 ( -0.000 0.156 -1.420) 1.428 9.473 ( -0.000 18.973 -15.333) 24.394 10.101 ( 0.000 -13.063 -4.344) 13.766 10.342 ( 0.000 -2.210 8.007) 8.306 10.457 ( -0.000 -0.787 -16.602) 16.621 10.522 ( 0.000 -6.732 0.789) 6.778 10.792 ( -0.000 8.066 2.493) 8.443 11.065 ( 0.000 -3.751 -0.198) 3.756 11.145 ( -0.000 3.896 2.278) 4.513 11.239 ( -0.000 18.142 -13.034) 22.339 11.454 ( 0.000 2.145 12.735) 12.914 11.776 ( -0.000 -1.517 -6.010) 6.199 12.664 ( 0.000 4.289 7.889) 8.979 12.721 ( -0.000 7.640 9.002) 11.807 13.666 ( 0.000 -11.352 -8.725) 14.317 13.772 ( -0.000 -3.259 -15.456) 15.796 14.195 ( -0.000 5.486 -12.468) 13.621 14.388 ( 0.000 -9.036 15.838) 18.234 14.540 ( 0.000 1.852 2.903) 3.444 15.284 ( 0.000 -8.008 11.334) 13.878 15.567 ( 0.000 3.814 24.081) 24.382 17.585 ( -0.000 4.608 -19.440) 19.979 19.882 ( 0.000 0.572 3.160) 3.212 19.919 ( -0.000 1.663 1.329) 2.129 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 9.261 13.003 16.667) 23.079 1.165 ( 10.094 9.581 19.505) 23.961 2.037 ( 6.462 13.825 17.904) 23.526 2.251 ( -3.922 -0.919 -4.486) 6.029 2.273 ( -7.024 2.016 -1.891) 7.548 2.477 ( -1.679 -0.790 -4.045) 4.450 2.561 ( 0.755 3.149 0.712) 3.315 2.686 ( 3.988 4.424 7.704) 9.738 2.739 ( -2.571 -0.034 -2.924) 3.893 2.880 ( 1.662 2.295 3.516) 4.516 2.953 ( 7.624 -0.164 -8.862) 11.692 2.976 ( 5.026 2.243 -0.933) 5.583 3.123 ( -4.238 -3.322 2.017) 5.751 3.291 ( 0.069 -5.692 -0.225) 5.697 3.429 ( -2.133 3.217 0.339) 3.874 3.552 ( -1.077 -5.657 0.026) 5.759 3.608 ( -0.965 -2.435 0.545) 2.675 4.151 ( -8.907 -2.328 -2.311) 9.491 4.396 ( -2.521 -2.923 18.740) 19.133 4.456 ( 2.015 4.106 -5.426) 7.097 4.569 ( -4.545 -0.921 -8.527) 9.707 4.703 ( 0.821 1.778 -6.814) 7.090 4.868 ( 4.659 0.602 0.029) 4.698 4.902 ( -2.923 -1.790 -5.654) 6.612 4.937 ( 0.017 0.388 -5.570) 5.584 5.119 ( 5.285 1.711 -5.128) 7.560 5.167 ( 4.142 0.617 -1.786) 4.553 5.317 ( 3.145 -0.610 -2.163) 3.865 5.381 ( -0.569 -2.766 1.808) 3.353 5.503 ( 1.365 9.166 -10.240) 13.810 5.877 ( 0.127 -0.109 -2.802) 2.807 5.921 ( 1.172 1.601 -8.841) 9.061 5.991 ( 1.184 -3.723 3.402) 5.180 6.156 ( -3.420 3.168 5.540) 7.241 6.271 ( 4.899 3.809 8.210) 10.291 7.081 ( -6.551 -6.938 1.748) 9.701 7.427 ( 1.298 -0.227 5.902) 6.047 7.550 ( 0.636 5.907 6.354) 8.699 7.643 ( 1.172 -2.898 -5.676) 6.480 7.826 ( -0.654 1.710 1.718) 2.511 8.078 ( 0.762 0.353 1.011) 1.314 8.355 ( -7.859 -11.348 2.760) 14.077 9.151 ( 8.512 -1.027 -1.140) 8.649 9.484 ( 3.669 14.375 -10.245) 18.029 9.892 ( -8.277 -10.674 -3.030) 13.843 10.202 ( -9.536 -2.379 -5.362) 11.196 10.484 ( 6.885 1.748 0.710) 7.139 10.533 ( 6.797 -5.661 -0.115) 8.846 10.806 ( -7.447 4.659 3.605) 9.496 11.007 ( -3.724 -5.581 0.782) 6.755 11.192 ( 1.380 5.612 1.103) 5.883 11.317 ( 6.050 6.628 -5.436) 10.492 11.619 ( 0.225 3.131 11.078) 11.515 11.683 ( 0.196 1.131 -8.530) 8.607 12.836 ( 6.365 4.360 5.578) 9.520 12.924 ( 2.953 8.156 9.049) 12.535 13.477 ( -1.932 -5.555 -8.551) 10.379 13.562 ( -5.595 -3.220 -6.441) 9.119 14.088 ( 2.267 6.460 -15.262) 16.727 14.457 ( -5.975 -3.074 7.847) 10.331 14.579 ( 2.601 0.717 5.457) 6.088 15.182 ( -17.538 -7.629 11.067) 22.096 16.100 ( 19.886 4.623 24.670) 32.023 17.334 ( -2.723 -3.924 -21.493) 22.018 19.930 ( 0.338 0.562 3.433) 3.495 19.949 ( 0.459 1.233 0.523) 1.416 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 11.443 10.531 13.665) 20.702 1.618 ( 13.365 9.500 14.789) 22.082 1.930 ( -12.368 -6.665 -10.401) 17.480 2.033 ( -15.691 -1.612 -8.282) 17.816 2.358 ( 3.540 1.951 -2.922) 4.987 2.471 ( -1.052 5.669 1.562) 5.974 2.570 ( 3.055 2.478 3.414) 5.209 2.749 ( 4.805 1.523 -0.976) 5.134 2.850 ( 2.381 0.393 0.636) 2.495 2.957 ( 5.221 2.266 -2.992) 6.430 2.999 ( -6.813 -5.920 2.406) 9.341 3.034 ( 4.196 0.572 -0.216) 4.240 3.142 ( 2.440 3.791 6.028) 7.528 3.233 ( 2.030 -4.054 -1.620) 4.815 3.418 ( 0.285 -3.116 2.629) 4.087 3.548 ( -4.335 -5.681 0.414) 7.158 3.575 ( 2.026 7.739 4.741) 9.299 3.916 ( -19.271 -0.370 -3.329) 19.560 4.251 ( -1.227 0.171 -20.328) 20.366 4.539 ( 6.042 4.104 -0.128) 7.305 4.571 ( -3.398 -2.134 19.368) 19.780 4.750 ( -4.222 -1.677 -1.853) 4.906 4.806 ( 5.830 3.315 2.446) 7.139 4.905 ( 1.553 0.356 -3.149) 3.529 4.931 ( 1.393 -1.013 1.281) 2.147 5.079 ( -2.128 -2.939 -1.098) 3.791 5.199 ( 5.722 -1.692 -4.191) 7.292 5.341 ( -0.709 0.878 -1.407) 1.804 5.448 ( -0.130 1.486 -6.437) 6.607 5.454 ( 7.863 0.243 5.238) 9.451 5.812 ( 2.872 -0.876 -9.282) 9.755 5.866 ( 2.019 3.486 -6.598) 7.731 6.043 ( 2.084 -3.926 4.886) 6.606 6.194 ( -4.942 2.257 6.985) 8.849 6.496 ( 7.553 4.809 8.245) 12.171 6.896 ( -12.570 -8.591 0.669) 15.240 7.458 ( 1.843 -1.671 -5.739) 6.255 7.553 ( -2.356 -1.028 -0.571) 2.633 7.681 ( 3.452 3.918 0.656) 5.263 7.866 ( -2.841 0.596 7.505) 8.047 8.064 ( 1.777 0.586 -6.775) 7.029 8.202 ( -4.145 -4.389 -4.098) 7.296 9.275 ( 12.787 -1.201 -1.412) 12.921 9.577 ( 4.809 15.271 -3.724) 16.438 9.650 ( -9.898 -8.066 -2.651) 13.040 10.025 ( -9.755 -3.059 2.419) 10.506 10.559 ( 1.238 1.454 -0.622) 2.009 10.624 ( 10.860 -0.903 -1.145) 10.957 10.785 ( -4.598 -1.116 4.932) 6.835 10.902 ( -6.303 -6.979 2.936) 9.852 11.282 ( 4.304 2.620 -1.369) 5.221 11.357 ( -0.362 4.083 0.852) 4.186 11.601 ( 0.904 3.758 -10.240) 10.945 11.775 ( -0.618 3.453 10.858) 11.410 12.995 ( 8.211 3.300 -3.412) 9.485 13.095 ( 3.092 7.369 -1.044) 8.059 13.303 ( -6.405 -3.303 -3.968) 8.227 13.478 ( -5.020 -3.976 11.711) 13.348 14.015 ( 6.248 6.017 -14.797) 17.152 14.388 ( -5.321 -0.304 -2.390) 5.841 14.740 ( 2.923 1.463 11.565) 12.018 14.998 ( -17.359 -7.215 9.874) 21.234 16.686 ( 19.171 3.393 17.736) 26.337 16.942 ( -8.204 -6.425 -20.177) 22.710 19.954 ( -0.260 0.308 -1.005) 1.083 19.975 ( 0.010 0.346 2.698) 2.720 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -16.946 -6.406 -12.956) 22.273 1.632 ( -21.337 -3.854 -9.116) 23.521 1.973 ( 10.054 6.983 10.760) 16.298 2.017 ( 11.784 9.899 8.991) 17.823 2.365 ( 3.240 0.428 -2.757) 4.275 2.499 ( -2.510 0.917 2.811) 3.878 2.634 ( 1.188 -1.620 -4.078) 4.546 2.752 ( -11.327 -3.713 -2.838) 12.253 2.846 ( -3.548 -2.023 1.945) 4.523 2.896 ( 3.110 -1.263 1.561) 3.701 2.999 ( -0.419 0.181 -1.592) 1.656 3.084 ( 2.154 1.483 0.791) 2.732 3.122 ( 0.946 -0.370 -6.052) 6.136 3.241 ( -3.064 -0.841 -0.112) 3.179 3.367 ( -0.601 -6.591 -3.140) 7.325 3.451 ( 3.487 -4.614 -0.140) 5.785 3.656 ( -11.604 2.744 0.576) 11.938 3.847 ( 4.730 13.007 9.807) 16.962 4.090 ( 2.943 1.659 -12.182) 12.642 4.592 ( -4.588 -0.336 -1.123) 4.735 4.708 ( 10.050 5.073 2.224) 11.475 4.774 ( -4.593 -2.726 11.073) 12.294 4.902 ( 0.771 -0.088 0.442) 0.893 4.937 ( -1.925 -1.948 7.513) 7.997 4.970 ( 7.670 1.825 3.279) 8.539 5.043 ( -1.813 -1.895 3.472) 4.351 5.211 ( 6.130 -1.665 -5.083) 8.135 5.318 ( 1.239 2.129 -4.946) 5.526 5.382 ( -3.173 -3.355 0.921) 4.709 5.607 ( 7.598 1.119 -2.626) 8.116 5.805 ( 4.258 -0.194 3.151) 5.301 5.863 ( 4.612 4.625 -5.777) 8.719 6.086 ( 0.974 -4.488 4.196) 6.221 6.223 ( -5.439 2.123 6.943) 9.072 6.629 ( -15.805 -8.027 0.088) 17.727 6.736 ( 8.918 4.618 5.504) 11.452 7.354 ( 1.475 -3.804 -8.955) 9.840 7.503 ( -2.543 4.043 -5.314) 7.145 7.747 ( 2.163 -2.452 2.858) 4.343 7.898 ( -3.581 0.930 1.198) 3.889 8.002 ( 1.621 1.580 -6.473) 6.858 8.065 ( -1.480 -1.655 -8.141) 8.438 9.420 ( -4.243 -5.265 -2.783) 7.313 9.469 ( 12.563 -1.664 -0.205) 12.674 9.778 ( 5.616 16.864 1.382) 17.828 9.942 ( -8.114 -2.542 8.192) 11.807 10.543 ( -0.969 2.629 -4.432) 5.243 10.736 ( 0.961 -8.232 0.079) 8.288 10.769 ( 8.189 -1.099 -0.131) 8.264 10.846 ( -6.744 -2.380 10.992) 13.114 11.265 ( -1.483 -0.303 -3.762) 4.055 11.439 ( 2.183 2.774 1.817) 3.970 11.515 ( -1.037 4.294 -7.900) 9.051 11.915 ( -2.934 2.604 12.810) 13.398 12.990 ( -0.225 -0.932 -8.147) 8.203 13.051 ( -2.391 0.194 -9.390) 9.691 13.218 ( -2.069 3.709 -1.509) 4.507 13.630 ( 0.604 -2.290 20.060) 20.199 14.004 ( 8.039 3.929 -10.692) 13.941 14.274 ( -2.205 2.741 -8.388) 9.095 14.797 ( -13.767 -7.522 8.056) 17.636 14.970 ( -0.548 4.677 13.944) 14.718 16.396 ( -11.218 -11.325 -26.103) 30.585 17.234 ( 15.816 4.760 17.582) 24.124 19.925 ( -1.077 -0.310 -1.936) 2.237 19.994 ( -1.123 -0.056 1.379) 1.779 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -20.268 -4.500 -10.874) 23.437 1.175 ( -24.683 -4.322 -6.973) 26.011 2.077 ( -28.811 -4.475 -4.405) 29.488 2.278 ( -0.764 3.590 1.607) 4.007 2.314 ( 2.745 5.586 5.195) 8.107 2.445 ( 6.203 -4.189 2.949) 8.045 2.549 ( 2.567 -1.236 -7.550) 8.070 2.625 ( -2.243 3.356 3.661) 5.450 2.729 ( -11.849 -4.799 -4.996) 13.725 2.819 ( 1.421 -1.213 -1.972) 2.716 3.044 ( 3.646 0.839 1.850) 4.173 3.100 ( 4.149 1.142 0.758) 4.369 3.177 ( -0.752 0.799 2.542) 2.769 3.243 ( 5.121 -1.649 -1.292) 5.533 3.389 ( 0.602 0.981 0.831) 1.420 3.452 ( 6.334 -2.280 -1.636) 6.928 3.603 ( -1.805 1.284 0.654) 2.310 4.030 ( 2.137 1.008 -6.222) 6.656 4.060 ( 3.428 5.821 3.730) 7.717 4.519 ( -3.953 0.244 -0.366) 3.977 4.710 ( -6.632 -2.266 0.388) 7.019 4.897 ( 0.231 -0.499 0.555) 0.782 4.952 ( 9.929 4.476 4.821) 11.910 5.052 ( 0.274 -0.696 6.256) 6.301 5.094 ( 4.023 -0.990 3.453) 5.394 5.100 ( 2.877 0.760 6.354) 7.016 5.219 ( 3.334 -1.889 -3.810) 5.404 5.294 ( 1.979 0.831 -2.107) 3.007 5.340 ( -1.348 -1.579 0.649) 2.175 5.661 ( 8.877 0.034 -5.349) 10.364 5.875 ( 3.034 3.232 -1.833) 4.797 5.992 ( 0.242 -0.633 9.791) 9.815 6.108 ( 1.072 -1.483 4.133) 4.520 6.241 ( -4.874 3.678 4.939) 7.853 6.365 ( -13.134 -6.335 1.583) 14.668 6.934 ( 8.269 2.855 2.064) 8.988 7.260 ( 1.672 -2.131 -5.727) 6.335 7.427 ( -3.498 2.333 -4.066) 5.849 7.770 ( 0.984 -2.650 0.962) 2.986 7.802 ( -0.041 -0.093 -11.124) 11.124 7.951 ( -0.662 -0.621 -6.208) 6.274 7.981 ( -2.583 1.880 -0.780) 3.288 9.262 ( -6.228 -3.385 -1.370) 7.220 9.710 ( 19.341 -0.789 0.446) 19.362 9.922 ( -5.571 -1.529 10.379) 11.878 10.003 ( 3.782 11.918 -1.493) 12.593 10.506 ( -0.105 6.113 -3.891) 7.247 10.650 ( 0.467 -11.521 0.416) 11.538 10.884 ( -1.506 -1.039 9.392) 9.569 10.911 ( 4.500 0.748 3.329) 5.648 11.179 ( -2.804 -0.449 -4.781) 5.561 11.367 ( -2.876 1.498 -8.741) 9.323 11.568 ( 2.522 2.076 4.175) 5.301 12.040 ( -5.895 1.269 15.345) 16.487 12.825 ( -7.468 -3.129 -5.522) 9.800 12.910 ( -6.964 -3.636 1.373) 7.975 13.167 ( 3.962 6.900 -19.014) 20.612 13.883 ( 4.193 -3.406 19.216) 19.961 14.042 ( 6.660 1.561 -4.161) 8.007 14.194 ( 2.458 6.872 -10.988) 13.191 14.630 ( -12.643 -5.023 4.031) 14.189 15.168 ( -2.565 5.904 14.018) 15.426 15.827 ( -13.061 -11.852 -23.440) 29.334 17.646 ( 13.935 2.557 11.414) 18.194 19.882 ( -1.405 -0.342 -1.532) 2.106 19.975 ( -2.546 -0.351 0.211) 2.578 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -23.100 0.000 0.000) 23.100 0.745 ( -26.652 0.000 0.000) 26.652 1.394 ( -48.197 0.000 0.000) 48.197 2.325 ( 0.161 -0.000 -0.000) 0.161 2.354 ( -2.269 0.000 0.000) 2.269 2.513 ( -10.259 0.000 0.000) 10.259 2.543 ( 4.099 -0.000 -0.000) 4.099 2.605 ( 8.530 -0.000 -0.000) 8.530 2.696 ( 6.461 -0.000 -0.000) 6.461 2.835 ( 1.943 -0.000 -0.000) 1.943 3.108 ( 2.373 -0.000 -0.000) 2.373 3.108 ( -1.807 0.000 0.000) 1.807 3.211 ( -2.618 0.000 0.000) 2.618 3.257 ( 3.589 -0.000 -0.000) 3.589 3.378 ( -2.453 0.000 0.000) 2.453 3.556 ( 7.943 -0.000 -0.000) 7.943 3.614 ( 1.754 -0.000 -0.000) 1.754 4.015 ( 0.940 -0.000 -0.000) 0.940 4.155 ( 4.926 -0.000 -0.000) 4.926 4.479 ( -1.826 0.000 0.000) 1.826 4.619 ( -5.039 0.000 0.000) 5.039 4.879 ( -1.845 0.000 0.000) 1.845 5.088 ( -0.654 0.000 0.000) 0.654 5.102 ( 1.813 -0.000 -0.000) 1.813 5.177 ( -3.900 0.000 0.000) 3.900 5.186 ( 4.309 -0.000 -0.000) 4.309 5.204 ( 7.405 -0.000 -0.000) 7.405 5.332 ( 1.916 -0.000 -0.000) 1.916 5.368 ( 8.050 -0.000 -0.000) 8.050 5.741 ( 6.716 -0.000 -0.000) 6.716 5.904 ( 0.202 -0.000 -0.000) 0.202 5.949 ( -7.983 0.000 0.000) 7.983 6.167 ( 0.070 -0.000 -0.000) 0.070 6.214 ( -4.866 0.000 0.000) 4.866 6.344 ( 3.613 -0.000 -0.000) 3.613 7.057 ( 6.188 -0.000 -0.000) 6.188 7.238 ( 1.281 -0.000 -0.000) 1.281 7.361 ( -3.798 0.000 0.000) 3.798 7.684 ( -1.387 0.000 0.000) 1.387 7.772 ( 0.408 -0.000 -0.000) 0.408 7.900 ( -0.634 0.000 0.000) 0.634 7.930 ( -3.738 0.000 0.000) 3.738 9.169 ( -3.891 0.000 0.000) 3.891 9.934 ( 4.623 -0.000 -0.000) 4.623 9.999 ( -1.757 0.000 0.000) 1.757 10.027 ( 12.782 -0.000 -0.000) 12.782 10.552 ( 0.678 -0.000 -0.000) 0.678 10.601 ( 2.101 -0.000 -0.000) 2.101 10.914 ( -5.634 0.000 0.000) 5.634 11.014 ( 6.074 -0.000 -0.000) 6.074 11.098 ( -1.082 0.000 0.000) 1.082 11.257 ( -4.510 0.000 0.000) 4.510 11.662 ( 5.016 -0.000 -0.000) 5.016 12.083 ( -7.231 0.000 0.000) 7.231 12.654 ( -8.769 0.000 0.000) 8.769 12.935 ( 0.411 -0.000 -0.000) 0.411 12.951 ( -3.773 0.000 0.000) 3.773 14.086 ( 4.176 -0.000 -0.000) 4.176 14.097 ( 5.248 -0.000 -0.000) 5.248 14.213 ( 6.123 -0.000 -0.000) 6.123 14.470 ( -9.979 0.000 0.000) 9.979 15.291 ( -4.984 0.000 0.000) 4.984 15.375 ( -11.289 0.000 0.000) 11.289 17.916 ( 11.639 -0.000 -0.000) 11.639 19.852 ( -1.206 0.000 0.000) 1.206 19.933 ( -3.031 0.000 0.000) 3.031 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 9.618 15.186) 17.976 1.417 ( 0.000 10.436 17.746) 20.587 2.131 ( 0.000 -2.395 -3.293) 4.072 2.295 ( -0.000 1.470 -5.230) 5.433 2.302 ( -0.000 6.682 2.516) 7.140 2.498 ( -0.000 6.332 -1.497) 6.507 2.634 ( 0.000 1.634 3.498) 3.861 2.688 ( -0.000 -2.958 -10.464) 10.874 2.702 ( -0.000 0.969 -3.885) 4.004 2.847 ( -0.000 7.154 5.144) 8.811 2.877 ( -0.000 1.835 -3.767) 4.190 3.041 ( 0.000 5.662 11.937) 13.212 3.143 ( 0.000 -9.209 1.915) 9.406 3.222 ( 0.000 -6.379 -0.997) 6.456 3.477 ( -0.000 0.447 -0.396) 0.597 3.544 ( -0.000 3.660 4.040) 5.452 3.605 ( 0.000 -3.878 2.647) 4.696 4.114 ( -0.000 2.518 -12.575) 12.825 4.441 ( -0.000 5.132 -1.471) 5.338 4.473 ( -0.000 -4.586 -7.995) 9.216 4.629 ( 0.000 -2.467 20.651) 20.798 4.737 ( -0.000 3.417 1.442) 3.709 4.789 ( -0.000 0.160 -3.123) 3.127 4.878 ( -0.000 -0.609 -4.002) 4.048 4.882 ( 0.000 -1.309 0.620) 1.449 5.083 ( -0.000 0.617 -2.426) 2.503 5.093 ( -0.000 1.927 -0.890) 2.123 5.240 ( 0.000 -2.391 -2.705) 3.610 5.387 ( 0.000 -3.829 2.638) 4.650 5.443 ( -0.000 5.739 -9.239) 10.877 5.774 ( -0.000 -0.761 -10.510) 10.537 5.842 ( -0.000 5.082 -10.057) 11.268 6.008 ( 0.000 -6.014 8.076) 10.069 6.324 ( 0.000 2.983 6.815) 7.440 6.337 ( 0.000 2.883 9.802) 10.217 7.086 ( 0.000 -8.997 1.582) 9.135 7.428 ( -0.000 -1.091 -6.074) 6.172 7.605 ( 0.000 -4.210 6.671) 7.888 7.614 ( -0.000 7.383 -3.944) 8.370 7.903 ( 0.000 1.210 8.297) 8.385 8.039 ( -0.000 0.565 -6.936) 6.959 8.287 ( 0.000 -8.188 -7.383) 11.025 9.064 ( -0.000 0.277 -1.677) 1.700 9.513 ( -0.000 15.444 -2.128) 15.590 9.853 ( 0.000 -8.932 -1.520) 9.060 10.182 ( -0.000 0.152 -4.445) 4.448 10.393 ( 0.000 -4.158 -2.247) 4.726 10.526 ( 0.000 -2.967 6.530) 7.172 10.918 ( -0.000 3.649 0.363) 3.667 10.988 ( 0.000 -7.142 2.058) 7.432 11.213 ( -0.000 2.570 -3.173) 4.083 11.329 ( -0.000 6.905 4.415) 8.196 11.588 ( -0.000 3.229 -9.680) 10.204 11.778 ( 0.000 5.255 10.190) 11.465 12.857 ( -0.000 4.361 -0.971) 4.468 13.050 ( -0.000 8.298 1.704) 8.472 13.397 ( 0.000 -3.819 0.608) 3.867 13.559 ( 0.000 -2.817 4.746) 5.519 13.924 ( -0.000 6.569 -17.631) 18.815 14.485 ( -0.000 0.125 -7.403) 7.404 14.680 ( 0.000 1.601 15.536) 15.618 15.404 ( 0.000 -11.676 10.620) 15.784 16.261 ( 0.000 4.600 22.959) 23.415 17.065 ( -0.000 -5.587 -20.446) 21.196 19.958 ( -0.000 0.577 -0.163) 0.600 19.973 ( 0.000 0.443 3.145) 3.176 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 9.271 7.722 9.265) 15.212 1.724 ( 4.769 8.186 13.049) 16.126 1.963 ( -10.502 -2.885 -5.479) 12.192 2.190 ( -16.157 0.840 -2.583) 16.384 2.313 ( 0.540 6.027 -4.712) 7.669 2.535 ( 0.065 5.507 -0.963) 5.591 2.560 ( 2.323 -1.889 -0.099) 2.996 2.689 ( 2.675 1.251 -2.128) 3.640 2.738 ( 8.908 -0.879 -3.125) 9.481 2.877 ( 4.946 -1.600 -2.688) 5.852 2.939 ( 0.154 0.854 -0.886) 1.240 3.036 ( 1.929 -7.408 -2.031) 7.919 3.151 ( -2.099 -3.144 1.544) 4.084 3.233 ( 3.713 0.266 3.497) 5.107 3.407 ( -3.916 -5.120 -0.867) 6.504 3.587 ( -4.226 -4.161 2.399) 6.397 3.773 ( 0.897 17.211 13.820) 22.090 3.996 ( 1.235 3.639 -10.925) 11.582 4.242 ( -20.000 -1.732 -3.620) 20.399 4.475 ( 3.485 4.003 -1.323) 5.470 4.728 ( -3.239 -0.250 -3.171) 4.540 4.776 ( 3.527 1.249 0.886) 3.845 4.859 ( 0.713 -0.398 16.833) 16.853 4.882 ( 1.543 0.051 2.236) 2.717 4.887 ( 1.447 -2.236 0.446) 2.701 5.073 ( 0.211 0.636 0.469) 0.818 5.112 ( 1.197 -0.718 -1.376) 1.960 5.310 ( 11.810 -0.113 1.028) 11.855 5.341 ( -2.143 -0.447 -4.926) 5.390 5.411 ( 1.963 -3.128 0.451) 3.721 5.647 ( 3.215 -2.398 -9.849) 10.634 5.777 ( 1.657 5.188 -9.075) 10.584 6.061 ( 0.300 -4.493 6.534) 7.935 6.368 ( -4.680 2.848 6.190) 8.266 6.535 ( 5.539 2.631 8.626) 10.583 6.975 ( -7.019 -9.012 0.666) 11.442 7.312 ( 1.081 -3.627 -9.415) 10.147 7.572 ( -1.890 4.080 -6.095) 7.574 7.691 ( 1.381 -1.183 6.113) 6.378 7.933 ( -0.078 0.680 -10.313) 10.336 8.011 ( -0.630 0.313 6.545) 6.583 8.119 ( -1.716 -2.468 -8.669) 9.176 9.099 ( 7.260 -0.055 -1.793) 7.478 9.667 ( 0.782 15.219 3.126) 15.557 9.711 ( -7.902 -3.673 -0.647) 8.738 10.123 ( -4.621 -1.225 1.406) 4.983 10.421 ( 10.496 -3.911 -1.783) 11.343 10.551 ( 2.244 -5.562 0.634) 6.031 10.854 ( -7.331 -1.091 -0.132) 7.413 11.001 ( -1.422 -3.757 6.303) 7.474 11.212 ( 2.972 -0.010 -2.053) 3.612 11.424 ( -0.493 4.884 1.868) 5.253 11.515 ( 0.770 5.541 -8.397) 10.089 11.947 ( -0.047 6.262 10.362) 12.107 12.876 ( 3.766 3.022 -5.383) 7.231 13.068 ( 0.019 4.751 -6.459) 8.018 13.397 ( -5.654 -0.692 5.116) 7.657 13.646 ( -0.586 -2.331 13.831) 14.038 13.805 ( 5.205 3.768 -13.362) 14.827 14.358 ( -2.890 0.400 -10.062) 10.477 14.922 ( 0.567 5.475 18.255) 19.067 15.301 ( -15.026 -8.981 8.572) 19.491 16.494 ( 6.566 -8.398 -11.930) 15.999 16.889 ( 3.712 3.362 5.854) 7.704 19.948 ( -0.459 -0.209 -1.128) 1.235 20.008 ( -0.059 0.273 2.176) 2.194 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -16.896 -1.904 -7.024) 18.397 1.847 ( -22.383 -1.665 -3.488) 22.715 1.966 ( 12.292 8.373 2.981) 15.169 2.059 ( 7.559 2.307 11.251) 13.749 2.342 ( -0.446 6.792 -0.940) 6.872 2.531 ( -1.117 -2.905 -2.628) 4.073 2.600 ( 1.749 0.607 2.737) 3.304 2.702 ( 0.486 -1.848 -2.093) 2.834 2.813 ( 3.959 -3.034 -2.322) 5.502 2.845 ( 5.234 -2.451 -6.159) 8.446 2.932 ( 8.283 -2.457 -0.179) 8.642 3.087 ( 2.980 3.694 1.566) 4.997 3.153 ( -0.566 0.878 2.785) 2.974 3.254 ( -5.248 -0.896 0.074) 5.324 3.336 ( 2.842 -4.845 -1.225) 5.749 3.420 ( -14.196 -3.995 -1.892) 14.868 3.893 ( -19.640 1.680 -0.579) 19.720 3.956 ( 2.298 0.660 -5.278) 5.794 4.039 ( -1.114 10.810 8.215) 13.623 4.586 ( 9.059 2.272 0.176) 9.341 4.651 ( -2.746 0.974 -2.241) 3.675 4.833 ( 0.785 -1.731 0.720) 2.033 4.884 ( 1.567 -0.425 0.033) 1.624 4.964 ( 4.595 0.971 3.694) 5.975 5.050 ( 2.165 1.606 7.103) 7.597 5.080 ( -1.104 -2.507 2.918) 4.002 5.114 ( 0.330 -0.644 1.653) 1.804 5.258 ( -0.074 0.209 -3.985) 3.991 5.391 ( -0.046 -4.157 -0.876) 4.249 5.430 ( 6.386 -0.270 -3.876) 7.475 5.729 ( 14.339 0.571 0.742) 14.370 5.770 ( 5.465 3.613 -2.628) 7.059 6.088 ( -0.341 -3.011 2.916) 4.205 6.386 ( -5.082 1.968 4.351) 6.974 6.720 ( 5.921 1.478 5.306) 8.087 6.780 ( -12.306 -5.379 0.046) 13.430 7.204 ( 2.004 -2.847 -6.857) 7.690 7.504 ( -2.018 2.568 -4.541) 5.594 7.746 ( 0.308 -1.404 2.203) 2.631 7.815 ( -0.621 0.214 -8.052) 8.078 7.959 ( 0.071 -1.444 -6.950) 7.098 8.093 ( -3.641 1.413 4.414) 5.893 9.219 ( 12.905 -0.232 -1.304) 12.973 9.514 ( -10.670 -2.980 -0.710) 11.101 9.902 ( 2.397 16.306 4.717) 17.143 10.076 ( -4.392 -2.231 3.549) 6.071 10.463 ( 5.207 -7.411 -3.919) 9.868 10.602 ( 11.322 -1.998 0.047) 11.497 10.733 ( -7.556 -1.946 -0.405) 7.813 11.032 ( -3.858 -2.035 9.381) 10.345 11.213 ( 1.495 -0.579 -4.131) 4.431 11.406 ( -0.872 3.307 -5.845) 6.773 11.527 ( 0.749 3.155 0.525) 3.285 12.114 ( -0.190 4.476 9.669) 10.657 12.874 ( 2.702 0.931 -5.652) 6.334 13.007 ( -1.955 1.222 -4.372) 4.942 13.306 ( -9.061 1.631 -2.551) 9.553 13.809 ( 1.878 -3.996 12.380) 13.144 13.827 ( 7.692 1.438 -0.223) 7.828 14.190 ( -2.673 2.786 -12.513) 13.095 15.063 ( -16.330 -4.139 7.363) 18.385 15.235 ( -2.210 6.672 16.891) 18.295 16.126 ( -6.644 -11.146 -23.569) 26.905 17.213 ( 14.746 3.214 9.849) 18.021 19.920 ( -1.081 -0.379 -1.149) 1.623 20.023 ( -0.800 0.076 0.947) 1.243 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -20.927 0.000 0.000) 20.927 1.474 ( -25.450 0.000 0.000) 25.450 2.204 ( 12.473 -0.000 -0.000) 12.473 2.253 ( 5.222 -0.000 -0.000) 5.222 2.382 ( 1.527 -0.000 -0.000) 1.527 2.419 ( -4.780 0.000 0.000) 4.780 2.557 ( -11.734 0.000 0.000) 11.734 2.731 ( 6.029 -0.000 -0.000) 6.029 2.778 ( -1.765 0.000 0.000) 1.765 2.804 ( -14.655 0.000 0.000) 14.655 3.003 ( 2.670 -0.000 -0.000) 2.670 3.083 ( -2.256 0.000 0.000) 2.256 3.183 ( 0.941 -0.000 -0.000) 0.941 3.201 ( -1.308 0.000 0.000) 1.308 3.265 ( 10.302 -0.000 -0.000) 10.302 3.402 ( 3.224 -0.000 -0.000) 3.224 3.696 ( -9.923 0.000 0.000) 9.923 3.968 ( 2.522 -0.000 -0.000) 2.522 4.105 ( -1.294 0.000 0.000) 1.294 4.579 ( -4.548 0.000 0.000) 4.548 4.783 ( 14.720 -0.000 -0.000) 14.720 4.789 ( -5.363 0.000 0.000) 5.363 4.909 ( 1.395 -0.000 -0.000) 1.395 5.060 ( 2.355 -0.000 -0.000) 2.355 5.082 ( -0.441 0.000 0.000) 0.441 5.104 ( 5.716 -0.000 -0.000) 5.716 5.160 ( 0.753 -0.000 -0.000) 0.753 5.244 ( 1.658 -0.000 -0.000) 1.658 5.367 ( -0.846 0.000 0.000) 0.846 5.496 ( 8.354 -0.000 -0.000) 8.354 5.812 ( 5.306 -0.000 -0.000) 5.306 6.008 ( 14.189 -0.000 -0.000) 14.189 6.073 ( -1.687 0.000 0.000) 1.687 6.349 ( -5.166 0.000 0.000) 5.166 6.554 ( -15.779 0.000 0.000) 15.779 6.853 ( 7.274 -0.000 -0.000) 7.274 7.182 ( 2.556 -0.000 -0.000) 2.556 7.456 ( -2.635 0.000 0.000) 2.635 7.724 ( -1.220 0.000 0.000) 1.220 7.768 ( -0.358 0.000 0.000) 0.358 7.911 ( 0.008 -0.000 -0.000) 0.008 8.064 ( -5.014 0.000 0.000) 5.014 9.338 ( -5.973 0.000 0.000) 5.973 9.447 ( 15.000 -0.000 -0.000) 15.000 10.027 ( -0.017 0.000 0.000) 0.017 10.042 ( -2.953 0.000 0.000) 2.953 10.478 ( 6.124 -0.000 -0.000) 6.124 10.617 ( -6.185 0.000 0.000) 6.185 10.762 ( 11.472 -0.000 -0.000) 11.472 11.055 ( -4.038 0.000 0.000) 4.038 11.154 ( -1.966 0.000 0.000) 1.966 11.362 ( -1.994 0.000 0.000) 1.994 11.564 ( 1.948 -0.000 -0.000) 1.948 12.200 ( -1.027 0.000 0.000) 1.027 12.836 ( -2.163 0.000 0.000) 2.163 12.956 ( -1.957 0.000 0.000) 1.957 13.152 ( -10.060 0.000 0.000) 10.060 13.915 ( 7.454 -0.000 -0.000) 7.454 13.971 ( 3.819 -0.000 -0.000) 3.819 14.082 ( 1.241 -0.000 -0.000) 1.241 14.844 ( -16.543 0.000 0.000) 16.543 15.407 ( -2.567 0.000 0.000) 2.567 15.734 ( -12.342 0.000 0.000) 12.342 17.506 ( 16.356 -0.000 -0.000) 16.356 19.892 ( -1.451 0.000 0.000) 1.451 20.009 ( -1.956 0.000 0.000) 1.956 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -0.000 2.776 3.954) 4.831 1.879 ( -0.000 6.534 4.965) 8.206 1.989 ( 0.000 -2.239 1.074) 2.483 2.352 ( -0.000 11.367 1.817) 11.511 2.399 ( -0.000 3.156 -0.425) 3.185 2.460 ( -0.000 -0.960 -2.535) 2.710 2.547 ( 0.000 -2.527 -3.239) 4.108 2.550 ( -0.000 3.049 -1.518) 3.406 2.682 ( 0.000 -1.445 0.138) 1.452 2.785 ( 0.000 -9.341 -8.291) 12.490 2.847 ( 0.000 -4.937 -1.614) 5.194 3.007 ( -0.000 2.648 1.723) 3.159 3.162 ( 0.000 -3.919 0.316) 3.932 3.196 ( -0.000 0.188 -0.035) 0.191 3.403 ( 0.000 -2.468 -0.760) 2.582 3.634 ( 0.000 -1.975 2.912) 3.518 3.898 ( -0.000 2.337 -6.215) 6.640 4.067 ( -0.000 13.644 11.097) 17.587 4.327 ( -0.000 -0.615 -2.036) 2.127 4.560 ( -0.000 6.529 1.871) 6.792 4.696 ( 0.000 -2.513 -2.586) 3.606 4.756 ( -0.000 0.551 0.117) 0.563 4.870 ( 0.000 -0.412 0.340) 0.534 4.885 ( 0.000 -0.693 1.375) 1.540 5.031 ( 0.000 -0.602 8.106) 8.129 5.067 ( -0.000 1.058 0.908) 1.394 5.119 ( 0.000 0.774 1.391) 1.592 5.216 ( 0.000 -0.326 4.525) 4.537 5.297 ( 0.000 -2.601 -3.584) 4.428 5.379 ( 0.000 -3.554 1.678) 3.930 5.464 ( -0.000 -3.740 -10.629) 11.268 5.707 ( -0.000 3.651 -5.949) 6.980 6.099 ( 0.000 -2.319 4.051) 4.668 6.470 ( 0.000 0.830 2.607) 2.736 6.622 ( 0.000 3.226 8.071) 8.692 6.960 ( 0.000 -6.223 -0.534) 6.246 7.171 ( -0.000 -3.245 -7.266) 7.958 7.533 ( -0.000 1.969 -5.121) 5.487 7.748 ( 0.000 -0.401 4.127) 4.146 7.825 ( -0.000 0.513 -7.226) 7.244 7.955 ( -0.000 -2.082 -7.549) 7.831 8.146 ( 0.000 1.399 4.528) 4.739 9.035 ( -0.000 0.109 -0.807) 0.814 9.742 ( 0.000 -2.632 -0.259) 2.645 9.864 ( -0.000 17.354 6.494) 18.529 10.178 ( 0.000 0.046 1.388) 1.389 10.263 ( 0.000 -5.883 -2.524) 6.402 10.442 ( 0.000 -10.124 -2.547) 10.439 10.942 ( -0.000 0.615 -0.523) 0.807 11.021 ( 0.000 -0.236 4.693) 4.699 11.167 ( 0.000 -2.907 -0.357) 2.929 11.451 ( -0.000 4.222 -6.359) 7.633 11.494 ( -0.000 2.920 1.685) 3.371 12.106 ( -0.000 5.283 7.525) 9.195 12.817 ( -0.000 1.783 -3.549) 3.971 13.034 ( -0.000 2.453 -3.917) 4.622 13.516 ( 0.000 -0.568 4.985) 5.017 13.619 ( -0.000 2.401 -10.570) 10.839 13.799 ( 0.000 -2.054 12.528) 12.695 14.259 ( -0.000 0.128 -9.754) 9.755 15.217 ( 0.000 8.658 20.076) 21.863 15.416 ( 0.000 -6.084 3.420) 6.980 16.170 ( -0.000 -10.867 -19.917) 22.688 16.985 ( 0.000 4.056 8.392) 9.321 19.936 ( -0.000 -0.425 -0.981) 1.069 20.030 ( 0.000 0.137 1.172) 1.180 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -5.676 0.000 0.000) 5.676 1.876 ( 2.155 -0.000 -0.000) 2.155 2.053 ( 4.878 -0.000 -0.000) 4.878 2.142 ( -21.511 0.000 0.000) 21.511 2.413 ( -2.875 0.000 0.000) 2.875 2.550 ( -3.970 0.000 0.000) 3.970 2.555 ( 4.530 -0.000 -0.000) 4.530 2.625 ( 8.822 -0.000 -0.000) 8.822 2.703 ( 2.205 -0.000 -0.000) 2.205 2.727 ( 15.629 -0.000 -0.000) 15.629 2.800 ( -2.911 0.000 0.000) 2.911 3.065 ( 4.302 -0.000 -0.000) 4.302 3.148 ( 0.498 -0.000 -0.000) 0.498 3.234 ( 4.876 -0.000 -0.000) 4.876 3.349 ( -5.247 0.000 0.000) 5.247 3.586 ( -8.883 0.000 0.000) 8.883 3.889 ( 2.341 -0.000 -0.000) 2.341 4.177 ( -2.497 0.000 0.000) 2.497 4.202 ( -19.262 0.000 0.000) 19.262 4.517 ( -1.203 0.000 0.000) 1.203 4.658 ( 0.210 -0.000 -0.000) 0.210 4.825 ( 4.470 -0.000 -0.000) 4.470 4.844 ( -1.294 0.000 0.000) 1.294 4.932 ( 3.538 -0.000 -0.000) 3.538 5.056 ( 1.469 -0.000 -0.000) 1.469 5.111 ( -0.526 0.000 0.000) 0.526 5.133 ( 0.487 -0.000 -0.000) 0.487 5.244 ( -0.039 0.000 0.000) 0.039 5.318 ( 0.080 -0.000 -0.000) 0.080 5.390 ( 1.797 -0.000 -0.000) 1.797 5.478 ( 18.674 -0.000 -0.000) 18.674 5.704 ( 2.636 -0.000 -0.000) 2.636 6.108 ( -0.882 0.000 0.000) 0.882 6.473 ( -2.361 0.000 0.000) 2.361 6.710 ( 2.379 -0.000 -0.000) 2.379 6.885 ( -6.142 0.000 0.000) 6.142 7.118 ( 1.431 -0.000 -0.000) 1.431 7.503 ( -0.822 0.000 0.000) 0.822 7.755 ( -1.022 0.000 0.000) 1.022 7.786 ( -0.547 0.000 0.000) 0.547 7.901 ( 0.490 -0.000 -0.000) 0.490 8.167 ( -1.973 0.000 0.000) 1.973 9.076 ( 6.479 -0.000 -0.000) 6.479 9.649 ( -9.890 0.000 0.000) 9.890 10.022 ( 0.069 -0.000 -0.000) 0.069 10.127 ( -3.287 0.000 0.000) 3.287 10.287 ( 7.647 -0.000 -0.000) 7.647 10.438 ( 8.736 -0.000 -0.000) 8.736 10.853 ( -9.098 0.000 0.000) 9.098 11.118 ( 5.174 -0.000 -0.000) 5.174 11.136 ( -1.626 0.000 0.000) 1.626 11.408 ( -2.308 0.000 0.000) 2.308 11.529 ( 1.360 -0.000 -0.000) 1.360 12.186 ( 0.908 -0.000 -0.000) 0.908 12.815 ( 1.766 -0.000 -0.000) 1.766 13.011 ( -1.325 0.000 0.000) 1.325 13.423 ( -9.271 0.000 0.000) 9.271 13.681 ( 9.077 -0.000 -0.000) 9.077 13.893 ( 1.537 -0.000 -0.000) 1.537 14.158 ( -3.852 0.000 0.000) 3.852 15.307 ( -13.355 0.000 0.000) 13.355 15.431 ( 0.212 -0.000 -0.000) 0.212 15.943 ( -1.631 0.000 0.000) 1.631 17.119 ( 8.728 -0.000 -0.000) 8.728 19.923 ( -0.611 0.000 0.000) 0.611 20.036 ( -0.263 0.000 0.000) 0.263 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 -0.000 25.813) 25.813 0.952 ( 0.000 -0.000 25.813) 25.813 1.718 ( 0.000 -0.000 37.293) 37.293 2.298 ( -0.000 0.000 -0.623) 0.623 2.298 ( -0.000 0.000 -0.623) 0.623 2.408 ( 0.000 -0.000 2.485) 2.485 2.528 ( -0.000 0.000 -11.384) 11.384 2.727 ( 0.000 -0.000 9.850) 9.850 2.825 ( -0.000 0.000 -11.793) 11.793 2.825 ( -0.000 0.000 -11.793) 11.793 2.852 ( -0.000 0.000 -1.157) 1.157 2.852 ( 0.000 0.000 -1.157) 1.157 3.201 ( 0.000 -0.000 8.093) 8.093 3.388 ( 0.000 -0.000 0.586) 0.586 3.388 ( 0.000 -0.000 0.586) 0.586 3.633 ( -0.000 0.000 -1.141) 1.141 3.633 ( -0.000 0.000 -1.141) 1.141 4.266 ( -0.000 0.000 -9.705) 9.705 4.393 ( -0.000 0.000 -4.318) 4.318 4.574 ( 0.000 -0.000 5.023) 5.023 4.574 ( 0.000 -0.000 5.023) 5.023 4.588 ( 0.000 -0.000 18.296) 18.296 4.769 ( -0.000 0.000 -12.963) 12.963 4.935 ( -0.000 0.000 -5.487) 5.487 4.935 ( -0.000 0.000 -5.487) 5.487 5.011 ( -0.000 -0.000 -0.335) 0.335 5.011 ( 0.000 0.000 -0.335) 0.335 5.274 ( -0.000 0.000 -9.174) 9.174 5.399 ( -0.000 0.000 -0.674) 0.674 5.399 ( -0.000 0.000 -0.674) 0.674 5.867 ( -0.000 0.000 -7.311) 7.311 5.867 ( -0.000 0.000 -7.311) 7.311 6.127 ( 0.000 -0.000 4.176) 4.176 6.127 ( 0.000 -0.000 4.176) 4.176 6.188 ( 0.000 -0.000 14.804) 14.804 7.223 ( 0.000 -0.000 3.972) 3.972 7.420 ( 0.000 -0.000 4.362) 4.362 7.420 ( 0.000 -0.000 4.362) 4.362 7.757 ( 0.000 -0.000 1.055) 1.055 7.757 ( 0.000 -0.000 1.055) 1.055 8.067 ( 0.000 -0.000 0.673) 0.673 8.747 ( -0.000 0.000 -17.766) 17.766 9.113 ( -0.000 -0.000 0.207) 0.207 9.113 ( 0.000 0.000 0.207) 0.207 10.249 ( -0.000 0.000 -3.893) 3.893 10.249 ( 0.000 0.000 -3.893) 3.893 10.286 ( -0.000 0.000 -12.108) 12.108 10.706 ( 0.000 -0.000 3.963) 3.963 10.706 ( 0.000 -0.000 3.963) 3.963 11.052 ( 0.000 -0.000 3.805) 3.805 11.119 ( 0.000 -0.000 1.576) 1.576 11.119 ( 0.000 -0.000 1.576) 1.576 11.579 ( 0.000 -0.000 10.775) 10.775 11.711 ( -0.000 0.000 -8.956) 8.956 12.754 ( 0.000 -0.000 9.061) 9.061 12.754 ( 0.000 -0.000 9.061) 9.061 13.608 ( -0.000 0.000 -11.319) 11.319 13.608 ( -0.000 0.000 -11.319) 11.319 13.993 ( -0.000 0.000 -14.667) 14.667 14.550 ( 0.000 -0.000 2.715) 2.715 14.550 ( 0.000 -0.000 2.715) 2.715 15.698 ( 0.000 -0.000 19.924) 19.924 15.698 ( 0.000 -0.000 19.924) 19.924 17.338 ( -0.000 0.000 -15.576) 15.576 19.920 ( 0.000 -0.000 3.754) 3.754 19.927 ( 0.000 -0.000 1.887) 1.887 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 4.299 2.482 20.465) 21.059 1.345 ( 7.095 4.096 24.221) 25.569 2.113 ( 4.199 2.424 12.661) 13.558 2.219 ( -6.206 -3.583 -6.497) 9.673 2.271 ( -3.290 -1.899 1.502) 4.085 2.387 ( 0.280 0.162 -9.111) 9.116 2.546 ( 5.656 3.265 7.564) 9.993 2.665 ( 0.311 0.179 -7.237) 7.246 2.720 ( 0.960 0.554 -1.549) 1.905 2.825 ( 3.330 1.922 -4.792) 6.144 2.903 ( 5.305 3.063 -2.072) 6.466 2.938 ( 4.521 2.610 13.164) 14.161 3.249 ( -5.630 -3.251 7.087) 9.617 3.361 ( -0.775 -0.447 0.026) 0.895 3.377 ( -1.962 -1.133 -3.200) 3.921 3.607 ( -0.650 -0.375 -0.663) 1.002 3.620 ( -0.681 -0.393 -0.279) 0.834 4.074 ( -0.145 -0.084 -16.319) 16.320 4.375 ( -1.259 -0.727 -0.254) 1.476 4.535 ( -10.626 -6.135 -7.797) 14.537 4.648 ( 3.204 1.850 3.636) 5.188 4.660 ( -0.387 -0.223 14.777) 14.784 4.814 ( -0.218 -0.126 -4.425) 4.432 4.885 ( 0.357 0.206 -2.109) 2.149 4.899 ( 2.023 1.168 5.051) 5.565 5.026 ( 2.487 1.436 -1.745) 3.360 5.101 ( 6.988 4.035 -0.489) 8.084 5.221 ( 4.245 2.451 -5.900) 7.671 5.374 ( 1.290 0.745 -1.160) 1.888 5.421 ( 1.664 0.961 -0.147) 1.927 5.770 ( 1.408 0.813 -11.277) 11.393 5.771 ( 1.637 0.945 -9.551) 9.736 6.132 ( -2.821 -1.629 6.953) 7.678 6.218 ( -1.781 -1.028 7.696) 7.966 6.377 ( 1.923 1.110 13.320) 13.504 7.211 ( -6.847 -3.953 3.926) 8.828 7.448 ( 0.834 0.481 -1.514) 1.794 7.480 ( 4.426 2.555 -3.249) 6.055 7.709 ( -4.762 -2.750 5.245) 7.600 7.856 ( 1.791 1.034 6.448) 6.771 8.033 ( 0.711 0.411 -7.064) 7.112 8.423 ( -8.124 -4.691 -14.022) 16.871 9.172 ( 7.468 4.312 -4.860) 9.899 9.192 ( 4.744 2.739 2.031) 5.842 9.989 ( -11.919 -6.881 -4.370) 14.440 10.170 ( -2.287 -1.321 -3.806) 4.633 10.397 ( 10.232 5.908 -3.133) 12.224 10.646 ( -5.399 -3.117 4.171) 7.501 10.811 ( 1.100 0.635 3.811) 4.017 11.089 ( -3.445 -1.989 4.352) 5.896 11.157 ( 3.306 1.909 1.974) 4.298 11.203 ( 5.198 3.001 0.958) 6.079 11.572 ( -1.036 -0.598 -11.284) 11.347 11.710 ( 1.308 0.755 9.378) 9.499 12.860 ( 4.334 2.502 2.664) 5.669 12.883 ( 3.628 2.095 2.537) 4.898 13.463 ( -4.780 -2.760 -1.981) 5.864 13.568 ( 0.005 0.003 2.671) 2.671 13.846 ( 3.359 1.939 -14.371) 14.885 14.500 ( -4.660 -2.690 -1.364) 5.551 14.653 ( 3.642 2.103 7.266) 8.395 15.550 ( -22.229 -12.834 16.581) 30.558 16.250 ( 17.875 10.320 19.751) 28.568 17.107 ( -2.137 -1.234 -22.294) 22.430 19.949 ( 0.116 0.067 1.039) 1.048 19.966 ( 0.241 0.139 3.297) 3.309 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 9.567 5.523 13.295) 17.286 1.749 ( 7.522 4.343 18.146) 20.118 1.919 ( -13.045 -7.532 -9.455) 17.785 2.021 ( -12.050 -6.957 -3.647) 14.384 2.331 ( 1.784 1.030 -3.803) 4.326 2.378 ( 5.535 3.196 3.393) 7.236 2.631 ( 0.537 0.310 4.858) 4.897 2.674 ( 5.778 3.336 -3.298) 7.443 2.803 ( 4.550 2.627 -3.967) 6.583 2.870 ( 5.302 3.061 0.376) 6.134 2.982 ( 5.211 3.009 -2.377) 6.470 3.169 ( -9.946 -5.742 4.696) 12.407 3.188 ( 2.314 1.336 8.144) 8.571 3.241 ( -4.187 -2.418 -7.612) 9.018 3.455 ( 7.228 4.173 10.107) 13.108 3.567 ( -3.855 -2.226 -1.422) 4.673 3.612 ( 0.333 0.192 1.257) 1.315 3.914 ( -4.271 -2.466 -7.582) 9.045 4.098 ( -15.104 -8.720 -8.546) 19.422 4.466 ( 6.467 3.734 -1.396) 7.597 4.692 ( -4.081 -2.356 -3.716) 6.002 4.791 ( 6.138 3.544 3.779) 8.032 4.857 ( 3.040 1.755 12.317) 12.808 4.893 ( 0.517 0.298 2.355) 2.429 4.943 ( -2.029 -1.171 0.079) 2.344 5.057 ( 2.413 1.393 0.073) 2.788 5.170 ( 3.535 2.041 -4.159) 5.828 5.236 ( 0.756 0.437 -1.586) 1.810 5.449 ( 0.097 0.056 1.620) 1.624 5.462 ( 6.159 3.556 -0.091) 7.113 5.692 ( 4.802 2.773 -7.144) 9.043 5.710 ( 3.880 2.240 -8.973) 10.029 6.169 ( -1.641 -0.947 5.247) 5.578 6.258 ( -3.261 -1.883 7.433) 8.332 6.573 ( 3.462 1.999 11.002) 11.705 7.061 ( -13.439 -7.759 3.011) 15.808 7.426 ( 1.000 0.577 -4.329) 4.480 7.437 ( -0.018 -0.010 -9.736) 9.736 7.746 ( -0.481 -0.278 7.150) 7.172 7.919 ( -0.181 -0.105 -5.984) 5.988 7.974 ( 0.480 0.277 2.836) 2.890 8.152 ( -3.937 -2.273 -12.642) 13.434 9.276 ( 9.883 5.706 -3.911) 12.064 9.341 ( 7.375 4.258 4.186) 9.490 9.716 ( -11.218 -6.477 -4.719) 13.787 10.104 ( -4.037 -2.331 2.220) 5.163 10.550 ( 10.036 5.794 -4.200) 12.326 10.596 ( -5.008 -2.892 4.369) 7.248 10.856 ( -0.721 -0.416 2.661) 2.788 11.051 ( -7.099 -4.099 7.118) 10.856 11.274 ( 1.643 0.948 -0.529) 1.969 11.279 ( 6.214 3.588 2.540) 7.611 11.434 ( 1.454 0.840 -11.679) 11.799 11.856 ( 2.333 1.347 9.580) 9.952 12.928 ( 3.358 1.939 -5.232) 6.512 12.947 ( 4.693 2.709 -2.936) 6.163 13.355 ( -7.311 -4.221 1.018) 8.503 13.673 ( 0.096 0.055 14.020) 14.020 13.803 ( 6.629 3.827 -7.954) 11.039 14.354 ( -6.360 -3.672 -5.437) 9.138 14.847 ( 4.210 2.431 12.438) 13.354 15.312 ( -21.438 -12.377 12.159) 27.580 16.721 ( -7.456 -4.305 -26.667) 28.022 16.800 ( 18.028 10.408 15.499) 25.953 19.948 ( -0.729 -0.421 -0.384) 0.926 20.002 ( -0.003 -0.002 2.177) 2.177 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -16.679 -9.630 -8.079) 20.885 1.676 ( -17.905 -10.338 -3.138) 20.912 1.936 ( 12.282 7.091 7.075) 15.849 2.067 ( 4.840 2.794 11.809) 13.065 2.359 ( 2.067 1.193 1.006) 2.590 2.492 ( 3.304 1.908 3.339) 5.070 2.680 ( -4.074 -2.352 2.727) 5.438 2.736 ( 3.162 1.826 -3.461) 5.031 2.867 ( 9.240 5.335 -1.124) 10.729 2.961 ( -12.916 -7.457 -0.922) 14.943 2.977 ( 6.988 4.035 -1.756) 8.258 2.990 ( -2.212 -1.277 -0.963) 2.729 3.125 ( -7.128 -4.115 -5.238) 9.756 3.243 ( -0.720 -0.416 2.051) 2.213 3.388 ( -5.431 -3.136 -5.162) 8.123 3.558 ( 0.808 0.467 -1.580) 1.835 3.625 ( -12.132 -7.004 -0.079) 14.009 3.835 ( 8.162 4.712 12.566) 15.707 3.964 ( 2.736 1.580 -4.310) 5.344 4.596 ( -3.290 -1.899 -0.906) 3.905 4.631 ( 11.238 6.488 0.846) 13.004 4.864 ( -4.356 -2.515 -2.234) 5.504 4.893 ( 2.078 1.200 0.418) 2.435 4.991 ( 3.508 2.025 5.501) 6.831 5.039 ( 4.518 2.608 5.033) 7.249 5.089 ( -0.277 -0.160 0.913) 0.967 5.176 ( 3.536 2.041 -4.454) 6.042 5.224 ( -0.864 -0.499 1.738) 2.004 5.437 ( -3.018 -1.742 -0.181) 3.490 5.501 ( 5.769 3.331 -7.479) 10.016 5.722 ( 5.722 3.304 -2.995) 7.254 5.846 ( 9.482 5.475 5.648) 12.320 6.175 ( -1.623 -0.937 -0.017) 1.874 6.276 ( -3.645 -2.104 5.871) 7.224 6.761 ( 4.968 2.868 7.104) 9.131 6.806 ( -16.799 -9.699 2.694) 19.585 7.309 ( -1.313 -0.758 -7.712) 7.860 7.398 ( 0.639 0.369 -2.420) 2.530 7.798 ( -0.150 -0.087 1.336) 1.347 7.808 ( -0.327 -0.189 -9.110) 9.117 7.979 ( -1.064 -0.614 -8.205) 8.296 8.019 ( -2.396 -1.383 5.272) 5.954 9.428 ( 3.745 2.162 -3.854) 5.793 9.499 ( 0.276 0.159 -2.633) 2.652 9.564 ( 9.733 5.619 6.210) 12.840 10.069 ( -4.078 -2.354 4.438) 6.470 10.515 ( -4.314 -2.490 -0.656) 5.024 10.711 ( 8.854 5.112 -1.094) 10.283 10.831 ( -2.894 -1.671 -1.097) 3.517 11.033 ( -5.509 -3.181 9.893) 11.762 11.236 ( -1.741 -1.005 -5.328) 5.694 11.361 ( 0.878 0.507 -4.427) 4.542 11.423 ( 6.060 3.499 1.694) 7.200 12.022 ( 2.411 1.392 10.081) 10.459 12.908 ( 2.547 1.470 -6.501) 7.135 12.954 ( -0.453 -0.261 -2.864) 2.911 13.210 ( -7.891 -4.556 -0.718) 9.140 13.877 ( 2.275 1.313 14.432) 14.669 13.877 ( 6.823 3.939 -1.925) 8.111 14.162 ( -5.432 -3.136 -5.949) 8.645 15.050 ( -18.629 -10.755 6.165) 22.377 15.084 ( 2.380 1.374 15.828) 16.064 16.218 ( -11.033 -6.370 -27.718) 30.506 17.270 ( 16.794 9.696 8.532) 21.186 19.918 ( -1.412 -0.815 -0.945) 1.884 20.013 ( -0.896 -0.518 0.935) 1.395 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -19.026 -10.985 1.106) 21.998 1.275 ( -21.776 -12.572 -0.411) 25.148 2.188 ( -10.802 -6.236 4.429) 13.236 2.239 ( 12.756 7.365 3.436) 15.125 2.294 ( -8.642 -4.990 -1.957) 10.169 2.553 ( -4.263 -2.461 -0.409) 4.939 2.594 ( -10.890 -6.287 5.407) 13.688 2.635 ( 1.356 0.783 5.691) 5.902 2.754 ( -11.198 -6.465 -5.767) 14.158 2.826 ( -0.021 -0.012 -0.541) 0.542 3.016 ( 4.285 2.474 -0.097) 4.949 3.038 ( 4.372 2.524 -3.265) 6.012 3.117 ( 11.650 6.726 -3.150) 13.816 3.230 ( -1.876 -1.083 0.600) 2.247 3.428 ( 7.179 4.145 -0.994) 8.349 3.472 ( -7.047 -4.069 1.745) 8.322 3.554 ( 1.511 0.872 -2.504) 3.052 3.989 ( 1.573 0.908 1.358) 2.267 4.060 ( 3.750 2.165 6.715) 7.990 4.541 ( -3.196 -1.845 1.477) 3.975 4.742 ( -5.438 -3.140 -2.216) 6.659 4.884 ( 10.455 6.036 1.369) 12.150 4.913 ( 3.094 1.787 0.400) 3.595 5.060 ( 2.043 1.180 -2.532) 3.461 5.088 ( 0.359 0.208 -0.486) 0.639 5.135 ( 4.002 2.311 -1.629) 4.900 5.230 ( 5.050 2.915 -0.245) 5.836 5.231 ( -0.604 -0.349 -0.431) 0.820 5.348 ( -3.220 -1.859 -3.232) 4.926 5.569 ( 7.953 4.592 -2.377) 9.486 5.838 ( 4.943 2.854 4.117) 7.037 6.060 ( 1.834 1.059 1.863) 2.820 6.109 ( 2.511 1.450 -5.529) 6.243 6.249 ( -4.211 -2.431 1.595) 5.117 6.544 ( -13.739 -7.932 2.675) 16.088 6.920 ( 5.736 3.311 2.797) 7.189 7.235 ( -0.028 -0.016 -1.881) 1.882 7.397 ( -0.740 -0.427 2.313) 2.466 7.721 ( -1.671 -0.965 -0.226) 1.943 7.779 ( -0.449 -0.259 -2.371) 2.427 7.913 ( -0.394 -0.228 -1.136) 1.224 8.005 ( -3.595 -2.076 2.280) 4.737 9.276 ( -5.836 -3.370 -3.843) 7.758 9.696 ( 14.069 8.123 -1.989) 16.367 9.816 ( 8.174 4.719 4.440) 10.430 10.059 ( -2.251 -1.300 4.818) 5.474 10.427 ( -3.146 -1.817 -1.021) 3.774 10.745 ( -2.207 -1.274 -4.790) 5.426 10.856 ( 8.089 4.670 -1.022) 9.396 11.037 ( -3.979 -2.297 0.656) 4.641 11.143 ( -2.547 -1.471 1.263) 3.201 11.341 ( -2.913 -1.682 4.108) 5.309 11.534 ( 5.342 3.084 -1.030) 6.254 12.141 ( 0.158 0.091 2.032) 2.041 12.859 ( -7.251 -4.187 -0.349) 8.380 12.861 ( 0.655 0.378 -7.621) 7.658 13.111 ( -6.425 -3.709 11.773) 13.916 13.943 ( 4.198 2.424 -13.917) 14.737 13.989 ( 5.855 3.380 0.553) 6.783 14.186 ( -0.194 -0.112 19.585) 19.586 14.767 ( -15.000 -8.660 -1.106) 17.356 15.289 ( -1.298 -0.749 16.182) 16.251 15.687 ( -11.595 -6.695 -24.002) 27.484 17.614 ( 14.887 8.595 -0.910) 17.214 19.883 ( -1.470 -0.849 -0.091) 1.700 19.991 ( -2.087 -1.205 0.161) 2.415 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -19.046 -10.996 12.044) 25.075 0.903 ( -21.177 -12.226 7.457) 25.565 1.682 ( -36.072 -20.826 14.202) 44.006 2.306 ( 1.336 0.771 0.184) 1.554 2.428 ( -5.716 -3.300 1.373) 6.742 2.479 ( 10.251 5.918 -3.029) 12.218 2.530 ( -8.039 -4.641 0.187) 9.285 2.572 ( -0.942 -0.544 1.588) 1.924 2.775 ( 3.433 1.982 6.986) 8.032 2.848 ( 0.950 0.548 1.122) 1.569 3.028 ( 1.062 0.613 -5.509) 5.644 3.051 ( 2.604 1.504 -7.567) 8.143 3.194 ( -1.854 -1.070 0.286) 2.159 3.263 ( 6.266 3.618 -3.546) 8.057 3.404 ( -3.697 -2.135 3.867) 5.760 3.543 ( 5.758 3.325 -0.829) 6.701 3.573 ( 3.278 1.892 -0.776) 3.864 4.063 ( 1.093 0.631 7.837) 7.938 4.167 ( 2.542 1.467 2.987) 4.187 4.510 ( -2.300 -1.328 1.836) 3.229 4.628 ( -4.343 -2.507 -1.250) 5.168 4.872 ( -1.180 -0.681 -1.708) 2.185 5.045 ( 2.244 1.296 -6.025) 6.558 5.066 ( 1.162 0.671 -7.074) 7.200 5.118 ( 0.523 0.302 -8.715) 8.736 5.153 ( 9.526 5.500 0.418) 11.007 5.181 ( -3.969 -2.291 -2.156) 5.064 5.308 ( 2.910 1.680 -0.112) 3.363 5.323 ( 5.864 3.386 -1.140) 6.866 5.721 ( 7.009 4.047 3.391) 8.775 5.905 ( -5.564 -3.212 -9.953) 11.847 5.952 ( -0.386 -0.223 5.314) 5.333 6.124 ( 0.809 0.467 -8.826) 8.875 6.179 ( -1.492 -0.861 -2.327) 2.895 6.314 ( -11.524 -6.654 -8.445) 15.761 7.044 ( 5.278 3.047 0.999) 6.176 7.257 ( 0.587 0.339 3.994) 4.052 7.413 ( -3.452 -1.993 6.076) 7.267 7.737 ( 0.488 0.282 -4.248) 4.285 7.803 ( 0.167 0.096 11.127) 11.129 7.938 ( -0.182 -0.105 5.915) 5.919 8.006 ( 2.569 1.483 11.169) 11.556 9.153 ( -2.989 -1.726 -2.798) 4.443 9.827 ( -3.791 -2.189 -10.132) 11.037 9.921 ( 13.208 7.626 -3.373) 15.620 10.164 ( 1.497 0.864 11.820) 11.946 10.422 ( 3.676 2.123 0.445) 4.268 10.628 ( -0.019 -0.011 -12.058) 12.058 10.911 ( -5.873 -3.391 -2.438) 7.207 10.981 ( 6.174 3.565 -0.626) 7.157 11.160 ( -2.369 -1.368 4.980) 5.682 11.362 ( -4.157 -2.400 11.168) 12.156 11.574 ( 2.924 1.688 -9.186) 9.787 11.975 ( -7.597 -4.386 -16.782) 18.937 12.716 ( -8.557 -4.940 3.265) 10.406 12.770 ( -4.940 -2.852 1.160) 5.821 13.343 ( 6.193 3.575 25.524) 26.507 13.864 ( 6.171 3.563 -15.350) 16.923 14.114 ( 4.566 2.636 5.978) 7.971 14.422 ( -0.418 -0.241 11.693) 11.703 14.479 ( -8.574 -4.950 -4.480) 10.867 15.282 ( -6.480 -3.741 -11.502) 13.722 15.418 ( -5.072 -2.928 16.348) 17.365 17.764 ( 9.338 5.391 -14.304) 17.913 19.868 ( -1.063 -0.614 1.623) 2.035 19.948 ( -2.522 -1.456 0.345) 2.933 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.000 0.092 19.797) 19.797 1.580 ( 0.000 1.643 21.801) 21.863 2.167 ( 0.000 -3.627 -0.121) 3.629 2.206 ( -0.000 -0.815 -8.274) 8.314 2.239 ( -0.000 1.675 -0.694) 1.812 2.367 ( -0.000 6.162 -1.149) 6.268 2.596 ( -0.000 0.380 -8.720) 8.729 2.600 ( -0.000 3.099 -5.404) 6.230 2.680 ( 0.000 3.464 11.684) 12.186 2.824 ( -0.000 0.856 -1.270) 1.531 2.833 ( -0.000 0.800 0.568) 0.981 3.132 ( 0.000 2.751 16.099) 16.332 3.282 ( 0.000 -7.675 -3.969) 8.641 3.339 ( 0.000 -6.132 4.994) 7.909 3.407 ( -0.000 6.069 0.431) 6.084 3.564 ( 0.000 -2.090 -1.425) 2.529 3.641 ( -0.000 2.161 0.007) 2.161 3.875 ( -0.000 4.201 -15.806) 16.355 4.374 ( -0.000 1.793 -2.113) 2.771 4.525 ( 0.000 -8.926 -2.084) 9.167 4.691 ( -0.000 2.486 0.683) 2.578 4.703 ( -0.000 4.299 0.801) 4.373 4.857 ( 0.000 -1.396 3.869) 4.113 4.868 ( 0.000 0.209 1.062) 1.082 4.987 ( 0.000 -3.158 7.959) 8.563 5.015 ( -0.000 1.302 -2.442) 2.767 5.053 ( -0.000 2.909 0.315) 2.926 5.203 ( -0.000 5.152 3.427) 6.187 5.326 ( 0.000 -1.651 -1.754) 2.409 5.428 ( -0.000 1.972 1.299) 2.361 5.633 ( -0.000 1.190 -11.667) 11.727 5.651 ( -0.000 3.182 -10.546) 11.016 6.183 ( 0.000 -6.244 6.096) 8.726 6.363 ( -0.000 5.611 7.224) 9.147 6.505 ( 0.000 -5.266 13.706) 14.683 7.264 ( 0.000 -7.870 3.833) 8.754 7.374 ( -0.000 -1.652 -6.568) 6.773 7.449 ( -0.000 5.598 -5.021) 7.520 7.777 ( 0.000 -6.087 7.142) 9.384 7.921 ( -0.000 0.330 -10.083) 10.089 7.957 ( 0.000 4.344 7.640) 8.789 8.228 ( -0.000 -3.959 -17.987) 18.418 9.080 ( 0.000 -2.778 0.879) 2.914 9.279 ( -0.000 12.548 2.214) 12.742 9.965 ( 0.000 -9.907 -4.563) 10.907 10.164 ( 0.000 -0.253 0.439) 0.507 10.304 ( -0.000 7.074 -5.669) 9.065 10.695 ( 0.000 -6.792 5.342) 8.641 10.872 ( -0.000 4.278 2.472) 4.941 11.108 ( 0.000 -4.878 1.696) 5.164 11.200 ( 0.000 1.062 5.907) 6.002 11.247 ( -0.000 7.092 2.313) 7.460 11.425 ( -0.000 0.669 -13.452) 13.468 11.822 ( 0.000 2.847 8.606) 9.064 12.826 ( 0.000 -0.854 -0.496) 0.987 12.916 ( -0.000 6.077 -1.881) 6.362 13.515 ( 0.000 -4.190 7.047) 8.199 13.621 ( -0.000 1.758 0.429) 1.810 13.696 ( -0.000 3.489 -4.524) 5.713 14.496 ( 0.000 -7.853 -0.129) 7.854 14.755 ( -0.000 7.307 10.660) 12.924 15.784 ( 0.000 -18.829 10.593) 21.604 16.376 ( -0.000 11.161 14.515) 18.310 16.837 ( -0.000 0.040 -24.474) 24.474 19.960 ( 0.000 -0.356 0.507) 0.619 20.001 ( 0.000 0.255 2.351) 2.365 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 2.073 1.196 13.526) 13.736 1.840 ( 0.779 -2.563 8.215) 8.641 2.011 ( -7.373 -2.565 6.080) 9.895 2.146 ( -13.339 0.619 -2.084) 13.515 2.227 ( 5.783 -0.726 -0.778) 5.880 2.438 ( 1.332 7.389 2.678) 7.971 2.563 ( 5.680 0.296 -3.043) 6.450 2.609 ( 5.144 3.189 -4.155) 7.342 2.761 ( 0.584 -2.394 2.159) 3.276 2.866 ( 5.281 0.972 0.870) 5.440 2.904 ( 1.354 2.937 1.805) 3.703 3.133 ( -0.988 -9.402 -6.909) 11.709 3.209 ( -0.493 -3.067 0.305) 3.121 3.297 ( -3.265 -3.936 1.505) 5.330 3.468 ( 0.370 -4.083 -1.158) 4.260 3.622 ( -3.868 1.811 -2.359) 4.879 3.679 ( 2.636 13.471 12.936) 18.862 3.815 ( 3.789 5.096 -5.538) 8.426 4.271 ( -18.213 -6.553 -3.122) 19.606 4.413 ( 1.450 2.918 1.232) 3.483 4.675 ( -1.788 0.711 -3.147) 3.689 4.776 ( 4.127 1.551 2.566) 5.101 4.858 ( 0.460 1.898 -0.944) 2.170 4.921 ( 1.873 -1.012 2.738) 3.469 5.010 ( -0.591 2.243 1.689) 2.869 5.054 ( 2.628 1.244 0.434) 2.940 5.089 ( 1.595 1.656 -1.036) 2.521 5.292 ( -1.496 -0.183 4.629) 4.869 5.352 ( 5.786 -2.268 -0.077) 6.215 5.461 ( 1.091 -0.850 -0.988) 1.700 5.545 ( 7.156 1.624 -7.217) 10.292 5.604 ( 2.717 5.440 -4.535) 7.586 6.190 ( -0.053 -5.530 2.614) 6.117 6.431 ( -6.425 2.749 6.818) 9.764 6.644 ( 4.153 -3.392 9.853) 11.218 7.168 ( -7.386 -11.444 2.059) 13.775 7.281 ( 1.664 -4.133 -6.687) 8.035 7.429 ( -1.181 5.263 -3.880) 6.645 7.804 ( -0.572 -3.576 3.043) 4.730 7.820 ( -0.298 -0.326 -4.772) 4.793 8.006 ( -0.649 -1.912 -11.704) 11.877 8.068 ( -0.853 3.480 4.709) 5.917 9.120 ( 6.959 -2.895 1.220) 7.635 9.447 ( 1.537 15.686 5.071) 16.557 9.759 ( -9.934 -5.557 -4.987) 12.428 10.153 ( -2.200 -0.487 1.014) 2.471 10.370 ( 10.933 3.789 -6.076) 13.069 10.681 ( -1.937 -6.823 3.700) 8.000 10.885 ( -3.656 -1.131 1.159) 3.998 11.122 ( 2.783 -3.953 1.742) 5.139 11.224 ( -0.107 -1.593 -2.549) 3.008 11.314 ( -0.742 5.402 -1.960) 5.794 11.353 ( 1.293 7.407 0.600) 7.543 11.962 ( 1.262 4.737 8.015) 9.395 12.836 ( 2.574 -1.453 0.025) 2.956 12.938 ( 0.063 4.743 -1.338) 4.928 13.445 ( -8.443 -1.803 -0.713) 8.663 13.672 ( 7.783 0.731 -0.505) 7.834 13.800 ( 1.979 2.998 7.070) 7.930 14.379 ( -6.627 -10.192 2.189) 12.352 15.009 ( 2.450 8.220 16.715) 18.787 15.591 ( -16.643 -15.450 5.410) 23.345 16.394 ( -0.120 -7.097 -26.625) 27.555 16.820 ( 11.331 13.883 6.323) 19.003 19.950 ( -0.711 -0.939 -0.287) 1.212 20.024 ( -0.022 0.259 1.110) 1.140 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -16.500 -6.924 1.617) 17.967 1.865 ( -18.648 -3.022 0.051) 18.891 1.933 ( 6.384 1.905 7.126) 9.756 2.187 ( 1.963 4.939 11.033) 12.246 2.310 ( 5.863 -4.643 3.208) 8.137 2.538 ( 0.205 2.288 3.277) 4.002 2.624 ( 7.179 -0.153 -0.478) 7.196 2.730 ( 9.855 5.745 -3.319) 11.880 2.747 ( -2.261 -3.648 2.387) 4.911 2.873 ( 1.094 -6.589 -5.032) 8.362 2.951 ( 4.162 -0.560 -1.683) 4.524 3.027 ( -1.025 2.516 -0.764) 2.823 3.175 ( -1.696 -1.160 0.486) 2.111 3.268 ( -1.270 -0.226 1.101) 1.696 3.391 ( -2.712 -4.966 -4.523) 7.244 3.469 ( -6.954 -5.104 -4.427) 9.696 3.820 ( -10.849 2.509 -0.417) 11.143 3.950 ( -4.933 1.128 3.613) 6.218 3.983 ( -0.866 7.846 8.936) 11.923 4.537 ( 9.252 4.424 1.328) 10.341 4.629 ( -2.633 0.264 0.314) 2.664 4.836 ( 0.182 0.179 -3.219) 3.229 4.872 ( 2.953 0.828 -0.199) 3.073 4.973 ( 4.530 0.290 -0.742) 4.599 5.036 ( 0.184 1.756 -1.659) 2.423 5.097 ( 0.011 0.706 0.198) 0.733 5.121 ( 2.422 3.962 1.022) 4.755 5.265 ( -2.076 -2.694 -1.098) 3.574 5.370 ( 4.311 -0.212 -3.598) 5.619 5.411 ( 0.321 -1.262 -4.884) 5.055 5.682 ( 6.975 3.246 3.463) 8.437 5.748 ( 13.875 3.651 1.511) 14.427 6.143 ( -0.963 -4.055 -3.044) 5.161 6.412 ( -7.017 1.040 2.993) 7.699 6.775 ( 4.599 -1.260 4.456) 6.526 6.945 ( -12.183 -12.211 0.515) 17.257 7.212 ( 1.674 -4.338 -1.935) 5.036 7.429 ( -1.537 4.026 1.366) 4.521 7.764 ( -1.399 -1.283 1.279) 2.289 7.797 ( -0.982 -1.731 -0.675) 2.101 7.913 ( 0.418 -0.389 -2.194) 2.267 8.101 ( -2.639 1.591 1.123) 3.280 9.253 ( 12.388 -2.992 1.995) 12.899 9.519 ( -10.049 -2.249 -4.560) 11.262 9.686 ( 2.354 17.090 6.202) 18.332 10.124 ( -2.274 -0.694 0.167) 2.383 10.470 ( 7.867 1.222 -5.498) 9.675 10.641 ( 2.871 -5.755 -0.087) 6.432 10.796 ( -4.426 -3.937 -1.929) 6.230 11.106 ( -1.337 -0.091 -4.388) 4.588 11.191 ( 1.185 -2.096 0.756) 2.523 11.369 ( 0.346 1.362 5.162) 5.349 11.442 ( 0.633 6.886 1.370) 7.050 12.101 ( 1.793 5.207 3.166) 6.352 12.860 ( 0.475 -1.557 2.256) 2.782 12.962 ( -0.839 1.664 1.590) 2.450 13.322 ( -8.353 -2.262 3.998) 9.533 13.789 ( 7.792 1.029 -0.036) 7.860 13.872 ( 2.045 2.913 -6.762) 7.641 14.276 ( -6.333 -10.446 13.978) 18.564 15.235 ( -14.943 -9.718 2.801) 18.044 15.334 ( -3.339 4.165 14.835) 15.766 15.957 ( -6.560 -4.762 -26.694) 27.898 17.158 ( 16.043 9.686 -0.631) 18.751 19.924 ( -1.289 -0.975 -0.097) 1.619 20.028 ( -0.545 0.019 0.059) 0.548 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -19.323 -6.970 9.114) 22.473 1.539 ( -23.007 -4.807 3.341) 23.741 2.154 ( 10.965 2.480 3.114) 11.665 2.285 ( 0.214 0.315 -2.437) 2.466 2.377 ( -3.230 0.612 6.397) 7.193 2.555 ( -0.363 -8.945 2.241) 9.228 2.639 ( -1.593 -6.627 1.857) 7.065 2.747 ( 5.955 0.199 2.531) 6.474 2.788 ( -2.057 -2.296 -1.131) 3.284 2.828 ( -11.953 -4.000 -2.089) 12.777 2.946 ( 7.196 4.166 -2.352) 8.641 3.037 ( -0.801 7.564 -2.453) 7.992 3.091 ( -11.243 3.226 2.945) 12.062 3.231 ( -0.093 -2.876 -2.289) 3.677 3.298 ( 8.366 -2.190 -0.502) 8.663 3.436 ( 4.450 -2.727 -0.124) 5.221 3.650 ( -11.320 3.081 0.020) 11.732 4.014 ( 2.507 -0.050 6.608) 7.067 4.123 ( 0.350 1.157 4.308) 4.475 4.599 ( -3.459 -0.972 1.765) 4.003 4.759 ( 7.715 2.554 -0.251) 8.131 4.766 ( 1.932 1.820 -1.081) 2.866 4.891 ( 0.860 0.704 -1.753) 2.076 5.001 ( 3.117 0.959 -6.648) 7.405 5.012 ( 0.981 1.928 -5.240) 5.669 5.105 ( 0.596 0.522 -1.823) 1.988 5.163 ( 2.144 -2.943 -6.153) 7.150 5.218 ( 1.963 4.193 2.037) 5.058 5.322 ( -1.117 0.880 -5.219) 5.409 5.494 ( 7.973 2.505 4.335) 9.415 5.861 ( 5.612 0.892 8.307) 10.065 5.944 ( 10.249 1.441 -7.088) 12.544 6.039 ( -1.180 0.089 -5.466) 5.593 6.314 ( -7.031 0.072 -3.693) 7.942 6.664 ( -13.949 -10.401 -0.781) 17.417 6.868 ( 6.255 -0.998 0.458) 6.351 7.230 ( 1.564 -1.889 5.088) 5.648 7.481 ( -1.786 1.667 6.865) 7.286 7.741 ( -0.591 -0.902 -4.156) 4.294 7.813 ( -1.056 -0.668 10.691) 10.763 7.939 ( 0.281 0.460 5.192) 5.220 8.053 ( -3.434 -0.106 -2.225) 4.093 9.310 ( -7.548 0.356 -3.558) 8.352 9.480 ( 15.408 -2.365 1.883) 15.701 9.884 ( -0.429 9.631 0.942) 9.687 10.105 ( 0.222 1.656 1.696) 2.381 10.448 ( 0.554 -2.757 -2.902) 4.040 10.640 ( -0.409 -0.443 -7.869) 7.892 10.749 ( 7.066 0.598 0.219) 7.094 11.003 ( -1.844 -4.525 -5.136) 7.089 11.219 ( -1.168 -0.834 4.907) 5.112 11.446 ( 0.422 -0.295 5.521) 5.544 11.505 ( -0.539 4.056 1.438) 4.337 12.105 ( -1.852 1.853 -9.368) 9.728 12.884 ( -3.188 -1.121 6.981) 7.756 12.962 ( -5.504 -0.587 4.226) 6.964 13.305 ( -3.256 -3.619 11.348) 12.348 13.739 ( 1.803 2.463 -15.720) 16.014 13.946 ( 7.162 1.267 5.251) 8.971 14.370 ( 0.462 -8.392 17.339) 19.269 14.860 ( -16.826 -7.761 -8.648) 20.448 15.395 ( -1.868 -8.576 -14.116) 16.622 15.704 ( -11.311 11.479 13.503) 21.025 17.383 ( 16.183 6.412 -10.451) 20.303 19.904 ( -1.407 -0.524 1.157) 1.895 20.010 ( -1.475 -0.397 -0.454) 1.594 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -19.408 -4.312 12.257) 23.355 1.278 ( -22.340 -1.582 11.105) 24.998 2.155 ( -13.449 -4.972 2.960) 14.641 2.294 ( 0.958 -1.252 -1.444) 2.138 2.340 ( -1.768 -1.956 -0.160) 2.641 2.458 ( -1.753 -6.330 3.726) 7.551 2.620 ( -4.870 -0.808 0.535) 4.966 2.687 ( 3.068 -4.561 2.249) 5.939 2.741 ( -7.116 -0.450 6.149) 9.415 2.852 ( 1.931 -0.814 4.050) 4.560 2.986 ( -0.123 3.191 -2.864) 4.290 3.026 ( -2.667 7.164 -4.557) 8.899 3.113 ( 4.050 1.180 -4.617) 6.254 3.209 ( 3.056 2.068 -1.100) 3.851 3.421 ( 9.660 -1.172 -0.249) 9.734 3.472 ( -0.871 -1.699 3.461) 3.952 3.570 ( -1.510 2.982 -1.046) 3.502 4.145 ( 2.610 -5.753 1.053) 6.405 4.163 ( 2.710 -0.610 12.857) 13.153 4.548 ( -3.838 -1.737 0.017) 4.213 4.671 ( -4.767 -0.153 -2.056) 5.193 4.866 ( 0.102 1.177 -9.679) 9.750 4.875 ( 1.536 -0.082 -9.747) 9.868 4.934 ( 4.745 -0.391 -5.600) 7.351 5.007 ( 0.892 -0.274 -5.314) 5.395 5.076 ( 8.482 3.783 -0.217) 9.290 5.205 ( -2.254 2.490 -1.680) 3.755 5.281 ( 3.339 2.546 0.022) 4.199 5.289 ( 1.289 3.896 0.677) 4.159 5.705 ( 7.504 2.185 5.475) 9.543 5.813 ( -3.372 -0.856 -11.958) 12.454 5.992 ( 2.862 -0.693 -3.686) 4.718 6.033 ( -1.322 -0.446 1.987) 2.428 6.171 ( -2.799 0.624 -5.029) 5.789 6.387 ( -13.885 -5.757 -0.573) 15.042 6.962 ( 8.442 -1.441 -0.086) 8.564 7.324 ( 0.738 0.154 8.300) 8.335 7.543 ( -3.205 -2.277 8.348) 9.228 7.678 ( 0.080 2.756 -5.636) 6.274 7.884 ( -3.415 -1.736 -0.316) 3.844 8.026 ( -0.238 0.630 7.004) 7.036 8.086 ( 6.921 0.739 11.638) 13.561 9.190 ( -5.906 3.676 -2.507) 7.395 9.709 ( 15.333 -0.633 0.036) 15.346 9.792 ( -7.470 -1.154 -8.576) 11.432 10.188 ( 6.289 -6.215 2.188) 9.108 10.452 ( 1.472 8.829 -2.437) 9.276 10.527 ( -5.238 4.274 -4.281) 8.002 10.880 ( 1.384 -8.465 -0.674) 8.604 10.886 ( 7.022 0.688 -1.407) 7.195 11.239 ( -3.217 -1.850 4.417) 5.770 11.465 ( -0.120 2.922 -7.337) 7.899 11.547 ( -3.914 -1.995 10.923) 11.773 11.880 ( -7.202 -1.748 -13.230) 15.164 12.884 ( -9.875 -0.748 6.129) 11.646 12.924 ( -7.113 -0.336 9.140) 11.587 13.415 ( 6.395 -2.548 4.380) 8.159 13.628 ( 5.385 2.141 -14.873) 15.962 14.179 ( 7.342 -0.432 16.467) 18.035 14.405 ( -6.597 -9.430 -7.875) 13.945 14.563 ( -4.576 -0.645 3.974) 6.095 15.131 ( 1.654 -8.522 -9.084) 12.565 15.880 ( -13.903 14.285 23.520) 30.830 17.450 ( 12.320 3.001 -18.514) 22.440 19.907 ( -1.139 -0.136 2.598) 2.840 19.975 ( -2.003 -0.576 -0.254) 2.099 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 0.000 -5.178 8.534) 9.982 1.923 ( 0.000 -2.519 5.961) 6.471 2.133 ( 0.000 -6.921 9.302) 11.595 2.227 ( -0.000 9.931 5.243) 11.230 2.303 ( -0.000 6.441 -0.667) 6.475 2.436 ( -0.000 -0.252 -2.708) 2.719 2.514 ( -0.000 3.341 4.829) 5.872 2.542 ( -0.000 -1.065 -2.732) 2.932 2.746 ( 0.000 -4.027 1.605) 4.335 2.812 ( 0.000 -1.520 -0.431) 1.580 2.954 ( 0.000 -12.606 -6.208) 14.052 2.986 ( -0.000 2.124 2.792) 3.508 3.184 ( -0.000 0.375 -1.297) 1.350 3.241 ( 0.000 -7.189 -2.312) 7.552 3.432 ( 0.000 -2.784 -2.072) 3.470 3.620 ( -0.000 2.523 -5.454) 6.010 3.802 ( -0.000 4.972 1.367) 5.157 3.956 ( -0.000 15.762 11.372) 19.436 4.299 ( -0.000 -0.044 -2.478) 2.478 4.509 ( -0.000 2.875 3.415) 4.463 4.728 ( 0.000 -1.295 1.587) 2.048 4.741 ( -0.000 1.668 0.405) 1.716 4.873 ( -0.000 2.060 -3.275) 3.869 4.883 ( 0.000 -0.960 -0.312) 1.010 5.002 ( -0.000 1.659 -2.048) 2.635 5.086 ( -0.000 4.108 3.137) 5.168 5.105 ( -0.000 2.033 0.177) 2.040 5.296 ( 0.000 -2.868 4.102) 5.006 5.325 ( 0.000 -2.703 -3.414) 4.354 5.375 ( -0.000 -2.745 -7.950) 8.411 5.390 ( -0.000 -0.297 -5.813) 5.821 5.630 ( -0.000 4.385 4.159) 6.044 6.156 ( 0.000 -4.371 -1.815) 4.733 6.590 ( -0.000 6.990 0.784) 7.034 6.651 ( 0.000 -10.529 9.371) 14.096 7.117 ( 0.000 -12.679 -1.317) 12.747 7.184 ( 0.000 -5.019 -1.318) 5.189 7.455 ( -0.000 4.247 0.684) 4.301 7.789 ( 0.000 -1.207 2.233) 2.539 7.821 ( 0.000 -3.259 1.207) 3.475 7.900 ( -0.000 -0.243 -3.610) 3.619 8.137 ( -0.000 3.449 0.385) 3.470 9.071 ( 0.000 -3.230 2.505) 4.088 9.651 ( -0.000 18.246 7.227) 19.625 9.750 ( -0.000 -2.424 -4.627) 5.224 10.183 ( -0.000 0.121 -0.161) 0.201 10.218 ( -0.000 3.461 -7.272) 8.053 10.600 ( 0.000 -12.732 -3.561) 13.221 10.960 ( 0.000 -0.602 2.569) 2.638 11.068 ( 0.000 -0.350 0.627) 0.718 11.136 ( -0.000 0.518 -8.037) 8.053 11.404 ( -0.000 8.320 -0.554) 8.338 11.416 ( 0.000 0.655 8.082) 8.109 12.073 ( -0.000 5.850 3.939) 7.053 12.833 ( 0.000 -2.269 4.535) 5.071 12.978 ( -0.000 2.976 2.618) 3.963 13.533 ( -0.000 1.795 1.586) 2.395 13.583 ( 0.000 -3.004 0.941) 3.148 13.839 ( -0.000 3.079 -2.994) 4.294 14.402 ( 0.000 -14.789 11.131) 18.509 15.295 ( 0.000 9.648 18.938) 21.254 15.609 ( 0.000 -15.529 -0.786) 15.549 16.011 ( -0.000 -3.983 -27.589) 27.875 16.889 ( -0.000 13.430 -0.442) 13.438 19.944 ( 0.000 -1.182 -0.062) 1.183 20.033 ( -0.000 0.384 -0.081) 0.392 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -5.984 -5.653 6.182) 10.295 1.927 ( 0.607 -3.563 4.898) 6.088 2.139 ( -19.089 1.019 0.947) 19.139 2.195 ( 5.040 -10.889 2.657) 12.289 2.371 ( -2.285 10.235 6.746) 12.469 2.497 ( 4.501 -0.258 -1.594) 4.782 2.590 ( 6.249 2.509 2.614) 7.223 2.667 ( 7.149 4.987 5.499) 10.306 2.722 ( 0.822 -9.771 -1.641) 9.942 2.760 ( -0.785 -5.966 -0.510) 6.039 2.849 ( 2.632 -3.644 0.108) 4.496 3.037 ( 3.437 2.832 0.167) 4.457 3.152 ( -0.347 -2.564 -2.939) 3.915 3.240 ( 5.116 -0.444 0.712) 5.184 3.351 ( -4.753 -1.416 -2.642) 5.619 3.527 ( -6.444 2.218 -5.700) 8.885 3.903 ( 2.251 2.802 6.822) 7.711 4.128 ( -2.426 5.973 2.370) 6.869 4.203 ( -14.391 0.809 0.889) 14.441 4.520 ( -1.904 1.603 2.985) 3.887 4.675 ( -1.257 0.281 2.613) 2.913 4.808 ( -0.322 0.032 -3.543) 3.557 4.834 ( 2.089 1.611 0.113) 2.641 4.906 ( 3.075 0.846 -2.269) 3.914 5.008 ( 0.495 3.202 -3.446) 4.730 5.106 ( -0.632 0.629 -0.972) 1.320 5.141 ( 0.417 -6.524 -10.093) 12.025 5.199 ( 0.275 5.015 1.631) 5.281 5.281 ( 3.096 0.885 -4.069) 5.189 5.349 ( 2.885 1.017 -2.581) 4.002 5.498 ( 14.547 -0.563 2.968) 14.857 5.753 ( 2.713 1.556 8.612) 9.163 6.075 ( -0.737 -1.787 -6.475) 6.758 6.524 ( -7.324 0.230 -3.269) 8.024 6.714 ( 4.932 -6.071 1.719) 8.009 6.971 ( -5.833 -10.098 -0.941) 11.699 7.182 ( 1.293 -3.184 6.014) 6.927 7.519 ( -0.775 2.673 6.214) 6.808 7.772 ( -1.323 -2.551 -3.264) 4.349 7.843 ( -0.774 -1.364 8.881) 9.019 7.922 ( 0.694 0.914 4.750) 4.887 8.126 ( -1.382 1.893 -4.204) 4.814 9.126 ( 6.665 -3.552 3.486) 8.318 9.609 ( -10.031 1.386 -4.357) 11.024 9.886 ( 0.007 16.387 6.431) 17.604 10.133 ( -1.393 -0.298 -2.620) 2.982 10.270 ( 9.952 1.245 -5.605) 11.490 10.463 ( 4.386 -8.539 -6.159) 11.406 10.893 ( -8.716 -2.113 2.251) 9.246 11.045 ( -0.959 0.119 -7.199) 7.263 11.154 ( 5.741 0.338 2.616) 6.318 11.439 ( -0.910 5.176 -0.606) 5.290 11.524 ( 0.176 -0.412 8.549) 8.561 12.118 ( 0.195 3.430 -4.263) 5.475 12.899 ( 1.192 -3.102 8.407) 9.040 13.037 ( -1.339 0.904 5.988) 6.202 13.469 ( -6.985 -2.035 2.521) 7.700 13.693 ( 5.483 1.335 -0.144) 5.645 13.778 ( 1.732 0.036 -4.993) 5.285 14.429 ( -3.049 -13.769 16.596) 21.778 15.338 ( -13.434 -8.783 -11.256) 19.604 15.407 ( -0.691 -5.686 -10.386) 11.860 15.886 ( -0.274 12.030 9.748) 15.486 16.987 ( 9.240 8.351 -9.860) 15.886 19.935 ( -0.650 -0.695 0.868) 1.288 20.028 ( -0.081 0.233 -1.030) 1.059 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -15.783 -3.523 10.214) 19.127 1.888 ( -20.788 0.544 5.082) 21.408 2.003 ( 9.706 -5.900 -2.280) 11.585 2.132 ( 5.714 -11.861 -6.273) 14.584 2.487 ( -1.560 -5.387 0.426) 5.625 2.536 ( 2.199 2.509 10.330) 10.856 2.602 ( -1.542 -3.927 -3.511) 5.488 2.717 ( 2.034 0.269 2.206) 3.013 2.773 ( 4.374 2.921 2.298) 5.739 2.865 ( 4.290 4.323 5.180) 7.996 2.886 ( 2.895 0.423 -3.694) 4.712 3.070 ( -0.022 0.823 -4.313) 4.390 3.144 ( 4.855 1.038 -0.022) 4.964 3.220 ( -4.978 -0.887 -3.165) 5.966 3.324 ( 0.529 0.306 2.175) 2.259 3.385 ( -5.902 1.670 -0.496) 6.154 3.918 ( -21.290 -0.618 4.899) 21.855 4.075 ( 3.339 -0.304 11.233) 11.723 4.115 ( -0.309 -7.118 -3.534) 7.953 4.615 ( 6.738 -0.214 2.266) 7.112 4.685 ( -1.690 0.066 0.205) 1.703 4.767 ( -1.131 1.231 -6.037) 6.264 4.861 ( 2.452 -0.496 -8.014) 8.396 4.870 ( 0.709 3.028 -5.082) 5.959 4.937 ( 1.150 -0.211 -6.858) 6.957 4.999 ( 1.165 1.885 -5.260) 5.708 5.118 ( 2.283 0.692 2.445) 3.416 5.272 ( 0.244 3.442 -2.932) 4.528 5.318 ( -1.445 5.560 4.838) 7.510 5.468 ( 9.458 1.471 4.296) 10.492 5.702 ( 11.102 -0.093 -1.513) 11.205 5.903 ( 2.224 -2.219 6.107) 6.868 5.985 ( 1.336 2.061 -3.723) 4.460 6.344 ( -7.578 -0.313 -8.461) 11.363 6.737 ( 3.725 -6.229 -0.332) 7.266 6.779 ( -9.007 -4.866 -1.365) 10.328 7.291 ( 1.487 -0.889 10.309) 10.453 7.607 ( -1.796 -1.000 6.943) 7.241 7.683 ( -0.414 0.700 -4.570) 4.641 7.949 ( -0.810 -1.155 8.809) 8.921 7.998 ( 1.086 0.756 1.041) 1.684 8.060 ( -2.026 0.957 1.067) 2.481 9.278 ( 12.064 -3.310 4.127) 13.173 9.434 ( -10.305 4.297 -3.652) 11.747 9.974 ( -4.811 3.325 -0.906) 5.918 10.071 ( 1.996 -7.177 -4.281) 8.592 10.362 ( 5.620 7.669 1.134) 9.576 10.515 ( 10.706 5.570 -4.673) 12.942 10.778 ( -7.527 -3.415 2.500) 8.635 10.926 ( -2.530 -3.206 -6.588) 7.751 11.262 ( 2.876 0.043 4.658) 5.474 11.445 ( 0.051 3.107 -3.487) 4.670 11.618 ( -0.925 -2.696 10.283) 10.671 12.019 ( -2.481 -0.572 -11.182) 11.468 13.009 ( 0.664 -2.694 10.981) 11.327 13.100 ( -2.951 -0.372 9.221) 9.689 13.374 ( -3.592 -4.136 -2.663) 6.091 13.563 ( -0.942 1.786 -15.672) 15.802 13.974 ( 6.794 -2.066 17.389) 18.783 14.477 ( -2.367 -11.599 12.437) 17.170 14.915 ( -14.578 -1.658 -15.009) 20.989 15.134 ( -2.481 -6.995 -17.174) 18.709 16.193 ( -6.071 14.904 24.260) 29.113 17.033 ( 14.614 3.658 -18.305) 23.707 19.938 ( -0.937 -0.136 1.920) 2.141 20.009 ( -0.408 -0.145 -1.538) 1.598 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -17.716 1.297 11.844) 21.350 1.714 ( -20.143 2.559 10.432) 22.828 1.975 ( 9.020 -10.237 -9.766) 16.779 2.095 ( 10.244 -10.277 -7.343) 16.263 2.444 ( -2.140 -2.882 2.635) 4.453 2.483 ( -2.340 -4.344 -2.632) 5.593 2.684 ( -5.133 2.797 3.742) 6.940 2.743 ( -7.238 0.729 0.727) 7.310 2.803 ( 3.950 1.715 -0.386) 4.324 2.872 ( 6.700 -0.678 1.318) 6.862 2.983 ( -0.407 4.252 1.668) 4.585 3.056 ( 0.019 1.851 -1.941) 2.682 3.148 ( -0.865 5.047 -3.738) 6.340 3.222 ( -1.633 -3.035 3.392) 4.836 3.301 ( 0.621 5.053 2.592) 5.713 3.447 ( 6.973 -1.093 0.945) 7.121 3.707 ( -15.497 -2.474 5.058) 16.488 3.993 ( 4.705 -15.154 -4.713) 16.552 4.297 ( 3.243 -1.028 18.325) 18.638 4.516 ( -0.209 -0.985 -21.495) 21.519 4.619 ( -6.133 1.434 -1.154) 6.403 4.740 ( 6.168 -2.320 -2.139) 6.928 4.831 ( -3.278 3.535 -0.167) 4.824 4.905 ( -0.059 1.152 -0.182) 1.168 4.958 ( -0.306 1.948 -4.981) 5.358 4.969 ( 8.552 0.795 1.658) 8.748 5.229 ( 0.854 4.211 -0.239) 4.303 5.252 ( 3.236 2.810 -0.442) 4.309 5.393 ( -3.934 5.777 5.896) 9.144 5.588 ( 5.024 -2.194 -8.932) 10.480 5.796 ( 3.174 2.786 6.867) 8.062 5.883 ( 2.068 2.722 -8.199) 8.884 6.092 ( -0.565 -2.610 5.933) 6.507 6.142 ( -2.623 -0.912 -5.848) 6.474 6.573 ( -13.639 1.019 1.474) 13.756 6.790 ( 9.881 -6.499 -1.359) 11.904 7.430 ( 0.461 0.685 9.876) 9.910 7.543 ( 0.458 -0.335 -7.352) 7.374 7.742 ( -2.346 0.400 8.346) 8.679 7.857 ( -1.951 -2.198 -7.483) 8.040 8.100 ( -0.950 1.563 1.878) 2.621 8.117 ( 4.260 -0.282 6.230) 7.552 9.311 ( -8.276 8.021 -2.089) 11.713 9.492 ( 14.615 -2.864 1.835) 15.005 9.839 ( -11.184 -0.932 -3.720) 11.823 9.999 ( 6.094 -11.325 -2.514) 13.104 10.534 ( 0.763 13.188 2.473) 13.439 10.610 ( -1.219 6.259 -2.506) 6.852 10.759 ( 6.384 -2.997 2.684) 7.546 10.791 ( -0.082 -6.625 -3.333) 7.417 11.326 ( -2.529 -0.456 4.587) 5.258 11.404 ( 0.366 0.611 -5.607) 5.652 11.701 ( -1.949 -3.839 11.304) 12.096 11.807 ( -5.114 -2.201 -11.533) 12.807 13.093 ( -7.523 0.567 7.236) 10.454 13.134 ( -7.086 0.515 7.113) 10.054 13.309 ( 6.702 -4.705 1.074) 8.259 13.396 ( 2.840 -0.695 -14.856) 15.141 14.265 ( 6.238 -5.709 17.295) 19.252 14.331 ( -8.429 -4.028 -12.625) 15.706 14.703 ( -7.972 1.279 4.774) 9.380 14.911 ( 4.974 -7.879 -7.928) 12.234 16.482 ( -12.172 15.581 24.462) 31.454 17.023 ( 16.218 0.022 -21.905) 27.255 19.952 ( -0.775 -0.080 2.555) 2.671 19.980 ( -0.663 -0.436 -1.543) 1.735 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 0.000 -10.467 -0.184) 10.468 2.013 ( 0.000 -5.811 5.302) 7.866 2.029 ( 0.000 -12.292 -4.073) 12.949 2.391 ( -0.000 4.891 0.424) 4.909 2.444 ( -0.000 2.032 -1.784) 2.704 2.480 ( 0.000 0.016 0.573) 0.573 2.556 ( 0.000 0.543 5.243) 5.271 2.648 ( 0.000 -1.804 8.956) 9.136 2.724 ( 0.000 -4.535 1.966) 4.943 2.748 ( 0.000 1.285 6.337) 6.466 2.862 ( 0.000 -1.686 3.436) 3.827 2.995 ( -0.000 1.403 -2.421) 2.799 3.103 ( -0.000 1.018 -3.456) 3.603 3.209 ( 0.000 -1.574 0.596) 1.683 3.368 ( -0.000 1.734 -1.564) 2.335 3.523 ( -0.000 3.889 -6.007) 7.156 4.013 ( 0.000 1.144 11.686) 11.741 4.117 ( 0.000 -6.473 -7.218) 9.695 4.320 ( -0.000 2.696 2.140) 3.443 4.630 ( 0.000 -2.482 1.024) 2.685 4.733 ( 0.000 -0.663 5.185) 5.227 4.758 ( -0.000 0.076 -0.781) 0.784 4.834 ( -0.000 2.853 -3.083) 4.200 4.858 ( -0.000 0.032 -1.819) 1.819 4.858 ( -0.000 -3.378 -21.714) 21.975 4.998 ( -0.000 5.289 -4.302) 6.817 5.107 ( -0.000 0.278 -0.313) 0.419 5.168 ( -0.000 0.312 -2.457) 2.476 5.280 ( -0.000 3.213 -4.461) 5.497 5.338 ( 0.000 4.837 10.320) 11.398 5.527 ( 0.000 2.335 11.071) 11.315 5.856 ( 0.000 -1.350 11.053) 11.135 5.981 ( -0.000 0.948 -9.273) 9.322 6.495 ( -0.000 2.840 -13.315) 13.614 6.629 ( 0.000 -13.604 5.310) 14.604 6.943 ( 0.000 -3.968 -1.057) 4.106 7.263 ( 0.000 -1.010 11.067) 11.113 7.634 ( 0.000 0.549 9.661) 9.677 7.698 ( -0.000 -2.287 -7.276) 7.628 7.958 ( 0.000 -1.387 10.463) 10.554 7.981 ( -0.000 1.741 -0.481) 1.806 8.095 ( -0.000 1.636 -1.402) 2.154 9.094 ( 0.000 -3.665 3.910) 5.359 9.666 ( -0.000 4.026 -3.707) 5.473 9.998 ( 0.000 -5.557 -4.718) 7.289 10.121 ( -0.000 11.511 -0.346) 11.516 10.166 ( 0.000 -0.213 0.293) 0.363 10.342 ( -0.000 3.217 -1.533) 3.564 10.956 ( -0.000 -1.671 -6.775) 6.978 10.994 ( 0.000 -2.836 2.664) 3.891 11.139 ( -0.000 2.858 3.002) 4.145 11.454 ( -0.000 3.587 -3.698) 5.152 11.621 ( 0.000 -3.518 10.284) 10.869 12.046 ( -0.000 -0.581 -9.330) 9.348 12.970 ( 0.000 -5.532 10.642) 11.994 13.136 ( 0.000 -0.853 8.485) 8.527 13.452 ( -0.000 -2.078 -8.044) 8.308 13.595 ( -0.000 1.647 -13.739) 13.837 13.861 ( 0.000 -2.997 21.716) 21.922 14.532 ( 0.000 -13.045 15.198) 20.029 15.046 ( -0.000 -4.394 -28.158) 28.499 15.336 ( -0.000 -3.870 -7.256) 8.223 16.190 ( -0.000 12.927 18.091) 22.235 16.826 ( -0.000 6.167 -14.490) 15.748 19.952 ( 0.000 -0.222 1.638) 1.653 20.011 ( -0.000 0.059 -1.979) 1.980 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 7.105 -13.232 -6.283) 16.281 1.826 ( 5.610 -17.157 -9.532) 20.413 2.033 ( -9.002 -0.935 8.474) 12.398 2.210 ( -14.934 1.992 1.204) 15.114 2.477 ( 0.412 -6.178 2.859) 6.820 2.544 ( 0.030 -0.118 0.393) 0.412 2.641 ( 0.859 -2.220 5.701) 6.178 2.700 ( 1.983 -0.035 0.632) 2.081 2.776 ( 3.663 -0.857 0.440) 3.788 2.833 ( 0.682 7.918 4.092) 8.939 2.937 ( 2.188 2.410 3.906) 5.084 3.000 ( 3.895 -0.180 -2.667) 4.724 3.080 ( -0.893 1.535 -1.205) 2.146 3.233 ( 6.520 -2.992 -1.499) 7.328 3.326 ( -6.531 4.096 -1.314) 7.820 3.477 ( -2.928 4.762 -2.909) 6.302 3.895 ( 1.856 -17.277 -11.901) 21.061 4.146 ( -3.575 -1.131 5.185) 6.398 4.322 ( -10.442 0.564 15.281) 18.516 4.550 ( -1.032 1.761 -20.824) 20.924 4.569 ( 0.700 -3.949 1.947) 4.458 4.763 ( -2.493 1.197 -0.804) 2.880 4.804 ( 0.580 0.451 1.709) 1.861 4.858 ( 2.721 2.151 0.692) 3.537 4.875 ( 2.670 0.769 1.023) 2.961 4.983 ( -1.024 6.662 -4.679) 8.205 5.127 ( 1.641 0.036 3.092) 3.501 5.253 ( 2.147 5.219 -3.506) 6.643 5.292 ( 10.362 0.566 -2.019) 10.572 5.489 ( -1.842 2.711 11.047) 11.524 5.708 ( 2.365 3.975 10.295) 11.286 5.872 ( -0.909 2.578 -8.745) 9.163 5.992 ( 3.217 -3.830 10.371) 11.514 6.310 ( -4.906 0.950 -12.356) 13.329 6.595 ( 3.747 -12.459 1.340) 13.079 6.880 ( -6.363 1.989 -0.670) 6.700 7.405 ( 0.922 0.010 11.360) 11.397 7.569 ( -1.474 -1.072 -9.308) 9.485 7.748 ( 0.604 -2.287 8.856) 9.167 7.899 ( -0.465 0.509 -10.272) 10.296 8.057 ( 0.626 -0.548 6.161) 6.217 8.137 ( -1.126 3.253 2.114) 4.039 9.163 ( 7.092 -3.636 4.142) 8.981 9.589 ( -9.611 7.229 -3.070) 12.412 9.876 ( 2.709 -11.766 -3.296) 12.516 10.097 ( -7.118 2.158 1.810) 7.655 10.326 ( 11.797 6.570 -0.528) 13.513 10.453 ( 4.036 9.476 2.700) 10.648 10.842 ( -3.592 -1.615 -4.183) 5.745 10.927 ( -7.869 -1.575 -0.188) 8.028 11.260 ( 5.324 0.647 5.397) 7.608 11.415 ( -0.311 0.652 -4.905) 4.958 11.712 ( 0.459 -4.881 10.266) 11.377 11.894 ( -1.268 -3.301 -11.519) 12.050 13.059 ( 3.521 -8.179 8.770) 12.498 13.214 ( 0.549 -3.938 4.664) 6.129 13.323 ( -2.697 -0.013 -4.917) 5.608 13.438 ( -3.148 3.441 -11.005) 11.952 14.126 ( 2.693 -7.234 23.780) 25.001 14.541 ( -6.128 -7.036 -0.126) 9.331 14.741 ( 4.343 -3.124 -14.931) 15.860 15.120 ( -14.451 0.941 -8.031) 16.559 16.446 ( 15.184 1.588 -6.244) 16.495 16.803 ( -3.920 12.401 5.791) 14.237 19.968 ( -0.321 -0.295 1.738) 1.791 19.984 ( 0.163 -0.350 -2.520) 2.550 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 -17.717 -8.399) 19.607 1.499 ( 0.000 -19.555 -12.357) 23.132 2.175 ( 0.000 -0.629 6.000) 6.033 2.329 ( -0.000 2.171 -1.391) 2.579 2.391 ( 0.000 -6.759 -2.389) 7.168 2.580 ( 0.000 -5.447 -0.802) 5.505 2.640 ( 0.000 -3.413 0.819) 3.510 2.746 ( 0.000 -0.615 2.692) 2.762 2.772 ( 0.000 2.282 7.811) 8.138 2.901 ( -0.000 -2.081 -3.900) 4.420 2.924 ( -0.000 -0.358 -1.799) 1.834 2.985 ( -0.000 11.296 3.751) 11.902 3.035 ( 0.000 -11.667 -9.254) 14.892 3.156 ( -0.000 3.455 3.785) 5.125 3.411 ( -0.000 6.652 -0.193) 6.655 3.499 ( -0.000 4.886 -1.614) 5.146 3.614 ( 0.000 -12.376 -8.119) 14.801 4.211 ( 0.000 -0.276 0.381) 0.471 4.341 ( -0.000 3.214 -18.065) 18.349 4.537 ( 0.000 -1.131 6.877) 6.970 4.621 ( 0.000 -4.708 12.600) 13.451 4.754 ( 0.000 -1.506 -0.594) 1.619 4.826 ( 0.000 0.015 2.621) 2.621 4.868 ( -0.000 3.533 2.448) 4.299 4.933 ( 0.000 1.504 7.046) 7.205 5.008 ( -0.000 8.938 -2.398) 9.254 5.149 ( 0.000 -1.453 3.820) 4.087 5.214 ( -0.000 3.375 1.736) 3.795 5.268 ( -0.000 5.690 -3.006) 6.435 5.648 ( 0.000 -0.700 11.723) 11.744 5.788 ( -0.000 5.618 -7.846) 9.650 5.868 ( 0.000 2.926 9.713) 10.144 6.048 ( 0.000 -6.082 8.479) 10.434 6.207 ( -0.000 2.419 -11.587) 11.837 6.479 ( 0.000 -15.874 2.442) 16.060 6.954 ( -0.000 6.003 -0.371) 6.014 7.436 ( -0.000 -1.157 -8.313) 8.394 7.552 ( 0.000 1.260 8.546) 8.639 7.699 ( -0.000 -3.651 -9.714) 10.377 7.873 ( 0.000 -1.862 4.202) 4.596 8.077 ( -0.000 -0.007 -1.671) 1.671 8.164 ( -0.000 6.376 -6.102) 8.825 9.130 ( 0.000 -3.758 3.899) 5.416 9.704 ( -0.000 9.446 -1.706) 9.599 9.763 ( 0.000 -9.704 2.962) 10.146 10.227 ( -0.000 10.348 -4.456) 11.267 10.286 ( 0.000 -0.750 11.665) 11.689 10.476 ( -0.000 0.544 -1.164) 1.285 10.844 ( -0.000 6.732 -2.065) 7.042 10.984 ( 0.000 -4.091 0.800) 4.169 11.305 ( 0.000 1.589 8.219) 8.371 11.340 ( -0.000 -2.302 -5.980) 6.408 11.729 ( -0.000 -4.629 -11.936) 12.802 11.784 ( 0.000 -6.106 10.329) 11.999 12.988 ( 0.000 -11.029 -1.843) 11.182 13.088 ( -0.000 -6.383 -11.192) 12.884 13.391 ( 0.000 2.317 6.077) 6.504 13.471 ( -0.000 6.164 4.547) 7.659 14.312 ( 0.000 -11.962 21.849) 24.909 14.415 ( -0.000 4.493 -23.627) 24.050 14.620 ( 0.000 -5.987 3.315) 6.843 15.195 ( -0.000 2.484 -2.639) 3.624 16.051 ( -0.000 -5.448 -24.565) 25.162 17.142 ( -0.000 13.933 19.244) 23.758 19.945 ( -0.000 -0.747 -2.918) 3.012 19.980 ( 0.000 -1.157 0.880) 1.454 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.000 -0.000 18.635) 18.635 1.785 ( 0.000 -0.000 18.635) 18.635 2.124 ( -0.000 0.000 -6.225) 6.225 2.176 ( -0.000 0.000 -1.138) 1.138 2.296 ( 0.000 -0.000 2.973) 2.973 2.296 ( 0.000 -0.000 2.973) 2.973 2.505 ( -0.000 0.000 -4.470) 4.470 2.505 ( -0.000 0.000 -4.470) 4.470 2.810 ( 0.000 -0.000 13.346) 13.346 2.812 ( -0.000 0.000 -0.664) 0.664 2.812 ( -0.000 0.000 -0.664) 0.664 3.303 ( -0.000 0.000 -5.144) 5.144 3.303 ( -0.000 0.000 -5.144) 5.144 3.360 ( 0.000 -0.000 21.185) 21.185 3.462 ( 0.000 -0.000 1.670) 1.670 3.561 ( -0.000 0.000 -3.961) 3.961 3.561 ( -0.000 0.000 -3.961) 3.961 3.670 ( -0.000 0.000 -8.575) 8.575 4.329 ( -0.000 0.000 -2.534) 2.534 4.661 ( -0.000 -0.000 0.061) 0.061 4.661 ( 0.000 -0.000 0.061) 0.061 4.661 ( 0.000 -0.000 1.889) 1.889 4.895 ( 0.000 -0.000 2.419) 2.419 4.895 ( 0.000 -0.000 2.419) 2.419 4.925 ( -0.000 0.000 -8.542) 8.542 5.019 ( -0.000 -0.000 0.446) 0.446 5.019 ( 0.000 -0.000 0.446) 0.446 5.338 ( 0.000 -0.000 14.388) 14.388 5.384 ( 0.000 -0.000 2.314) 2.314 5.384 ( 0.000 -0.000 2.314) 2.314 5.489 ( -0.000 0.000 -10.989) 10.989 5.489 ( -0.000 0.000 -10.989) 10.989 6.342 ( 0.000 -0.000 3.951) 3.951 6.342 ( 0.000 -0.000 3.951) 3.951 6.724 ( 0.000 -0.000 14.069) 14.069 7.331 ( -0.000 0.000 -4.503) 4.503 7.331 ( -0.000 0.000 -4.503) 4.503 7.383 ( 0.000 -0.000 3.424) 3.424 7.821 ( -0.000 0.000 -5.094) 5.094 7.948 ( 0.000 -0.000 4.711) 4.711 7.948 ( 0.000 -0.000 4.711) 4.711 8.041 ( -0.000 0.000 -15.819) 15.819 9.172 ( 0.000 -0.000 3.600) 3.600 9.172 ( 0.000 -0.000 3.600) 3.600 10.068 ( -0.000 0.000 -7.340) 7.340 10.068 ( 0.000 0.000 -7.340) 7.340 10.179 ( 0.000 -0.000 1.184) 1.184 10.844 ( 0.000 -0.000 4.286) 4.286 10.844 ( 0.000 -0.000 4.286) 4.286 11.185 ( 0.000 -0.000 1.027) 1.027 11.185 ( 0.000 0.000 1.027) 1.027 11.233 ( -0.000 0.000 -16.810) 16.810 11.290 ( 0.000 -0.000 9.102) 9.102 11.897 ( 0.000 -0.000 7.783) 7.783 12.853 ( 0.000 -0.000 1.701) 1.701 12.853 ( 0.000 -0.000 1.701) 1.701 13.536 ( -0.000 0.000 -6.646) 6.646 13.670 ( 0.000 -0.000 5.705) 5.705 13.670 ( 0.000 -0.000 5.705) 5.705 14.728 ( 0.000 -0.000 11.319) 11.319 14.728 ( 0.000 -0.000 11.319) 11.319 16.228 ( -0.000 -0.000 6.816) 6.816 16.228 ( 0.000 -0.000 6.816) 6.816 16.501 ( -0.000 0.000 -31.203) 31.203 19.970 ( 0.000 -0.000 0.280) 0.280 20.019 ( 0.000 -0.000 1.054) 1.054 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -3.469 -2.003 14.290) 14.841 1.962 ( -5.122 -2.957 5.472) 8.057 2.093 ( 0.991 0.572 3.818) 3.986 2.139 ( -4.302 -2.484 -1.280) 5.129 2.328 ( 0.339 0.196 10.047) 10.055 2.387 ( 2.718 1.569 4.042) 5.117 2.510 ( 4.262 2.461 -0.466) 4.944 2.517 ( 3.504 2.023 -1.623) 4.359 2.803 ( -0.011 -0.006 1.092) 1.093 2.850 ( 3.963 2.288 0.243) 4.582 2.949 ( -1.632 -0.942 8.499) 8.706 3.149 ( -5.982 -3.454 -7.448) 10.158 3.233 ( 0.661 0.381 -2.784) 2.886 3.377 ( -7.724 -4.459 -1.302) 9.013 3.490 ( 1.088 0.628 -6.443) 6.565 3.496 ( -0.465 -0.268 -6.003) 6.027 3.689 ( 7.849 4.532 15.560) 18.007 3.729 ( 6.085 3.513 2.073) 7.325 4.303 ( -2.413 -1.393 -3.212) 4.252 4.480 ( -12.300 -7.102 3.085) 14.534 4.645 ( -0.478 -0.276 -0.041) 0.554 4.778 ( 4.100 2.367 2.367) 5.293 4.812 ( -0.356 -0.206 -4.827) 4.845 4.919 ( 2.452 1.416 -3.264) 4.321 4.987 ( 4.345 2.509 1.000) 5.116 5.018 ( -0.092 -0.053 0.101) 0.147 5.060 ( 1.546 0.893 1.261) 2.186 5.343 ( -1.937 -1.118 -4.754) 5.254 5.354 ( -1.002 -0.578 -4.908) 5.042 5.436 ( 0.004 0.002 -2.641) 2.641 5.450 ( 7.593 4.384 0.977) 8.822 5.534 ( 5.142 2.969 5.704) 8.234 6.271 ( -4.274 -2.468 -2.337) 5.461 6.434 ( 1.677 0.968 0.792) 2.093 6.829 ( -4.100 -2.367 10.693) 11.694 7.278 ( -0.431 -0.249 -1.614) 1.689 7.324 ( -6.929 -4.000 0.693) 8.031 7.345 ( 0.812 0.469 0.786) 1.224 7.805 ( -0.989 -0.571 3.411) 3.597 7.883 ( -3.430 -1.980 -2.158) 4.511 7.920 ( -0.628 -0.362 -2.490) 2.594 8.056 ( 2.963 1.711 0.733) 3.499 9.190 ( 1.459 0.843 4.180) 4.507 9.335 ( 6.666 3.849 6.348) 9.977 9.778 ( -10.715 -6.186 -7.813) 14.633 10.142 ( 4.075 2.353 -4.979) 6.851 10.210 ( 6.699 3.868 -3.910) 8.667 10.829 ( -4.627 -2.671 5.158) 7.427 10.888 ( -2.427 -1.401 -3.807) 4.727 11.064 ( 3.238 1.869 -10.193) 10.857 11.199 ( 3.338 1.927 -0.646) 3.909 11.221 ( 1.079 0.623 -0.438) 1.321 11.407 ( -0.510 -0.294 10.783) 10.799 11.997 ( 1.776 1.025 5.373) 5.751 12.901 ( -0.499 -0.288 5.147) 5.179 12.902 ( 1.249 0.721 5.311) 5.503 13.476 ( -4.004 -2.312 2.339) 5.181 13.683 ( 1.974 1.140 1.100) 2.531 13.769 ( 3.426 1.978 -2.171) 4.513 14.664 ( -13.270 -7.661 15.372) 21.704 15.103 ( 9.063 5.233 19.760) 22.360 15.860 ( -21.591 -12.466 -3.341) 25.154 16.100 ( -2.453 -1.416 -31.637) 31.764 16.634 ( 19.414 11.209 -0.158) 22.418 19.962 ( -0.893 -0.516 -0.109) 1.037 20.026 ( 0.204 0.118 -0.128) 0.268 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -13.729 -7.926 7.852) 17.691 1.954 ( -12.264 -7.081 1.364) 14.227 2.039 ( -0.069 -0.040 10.365) 10.365 2.195 ( 3.438 1.985 3.913) 5.574 2.428 ( -0.489 -0.282 1.005) 1.153 2.538 ( 9.447 5.454 1.386) 10.997 2.609 ( 5.559 3.209 5.084) 8.188 2.610 ( 3.714 2.144 3.475) 5.519 2.825 ( -0.775 -0.448 1.679) 1.903 2.906 ( -0.131 -0.075 -4.330) 4.332 2.928 ( -3.539 -2.043 0.747) 4.154 3.013 ( -1.754 -1.013 0.149) 2.031 3.205 ( -5.262 -3.038 -3.027) 6.789 3.269 ( 1.525 0.880 0.665) 1.882 3.403 ( 1.756 1.014 -8.559) 8.796 3.404 ( -4.639 -2.678 -4.452) 6.965 3.866 ( -0.380 -0.220 7.997) 8.009 3.987 ( 6.459 3.729 10.291) 12.710 4.049 ( -14.642 -8.454 1.918) 17.016 4.498 ( 5.836 3.370 3.543) 7.614 4.644 ( -0.892 -0.515 1.928) 2.186 4.767 ( 1.434 0.828 -5.822) 6.053 4.854 ( 2.311 1.334 -0.235) 2.679 4.930 ( 2.664 1.538 -2.874) 4.210 4.972 ( 0.642 0.370 -5.885) 5.932 5.084 ( 0.553 0.319 -0.401) 0.755 5.097 ( 2.894 1.671 3.657) 4.953 5.234 ( -2.352 -1.358 -9.439) 9.822 5.332 ( -0.384 -0.222 -9.997) 10.007 5.357 ( 3.537 2.042 2.307) 4.691 5.653 ( 11.805 6.815 -0.536) 13.641 5.728 ( 5.412 3.124 10.313) 12.058 6.129 ( -3.816 -2.203 -8.489) 9.564 6.410 ( -2.332 -1.347 -3.971) 4.798 6.857 ( -2.444 -1.411 5.143) 5.866 7.109 ( -13.538 -7.816 -2.076) 15.770 7.278 ( -1.325 -0.765 4.704) 4.947 7.433 ( 1.828 1.056 7.618) 7.905 7.799 ( -2.868 -1.656 -3.791) 5.034 7.858 ( -1.809 -1.044 9.846) 10.065 7.925 ( 0.537 0.310 3.990) 4.038 8.071 ( 0.602 0.347 -3.568) 3.635 9.314 ( 5.397 3.116 4.455) 7.661 9.507 ( -8.288 -4.785 -6.802) 11.741 9.566 ( 8.435 4.870 8.172) 12.714 10.120 ( -0.955 -0.551 -2.233) 2.490 10.318 ( 11.186 6.458 -7.176) 14.776 10.696 ( -2.581 -1.490 -15.237) 15.526 10.789 ( -5.868 -3.388 5.080) 8.469 11.079 ( 0.820 0.474 0.572) 1.107 11.231 ( 0.756 0.437 0.457) 0.986 11.274 ( 6.289 3.631 -3.127) 7.907 11.526 ( -1.232 -0.711 11.789) 11.875 12.059 ( 1.535 0.886 -1.751) 2.491 12.958 ( -2.229 -1.287 8.928) 9.292 13.001 ( 0.448 0.259 7.604) 7.622 13.438 ( -5.429 -3.134 6.175) 8.799 13.718 ( 0.126 0.073 -11.919) 11.920 13.794 ( 5.842 3.373 6.014) 9.037 14.631 ( -11.724 -6.769 18.670) 23.061 15.370 ( -18.617 -10.748 -15.378) 26.431 15.500 ( 4.759 2.748 23.880) 24.504 15.676 ( -5.961 -3.441 -25.266) 26.187 16.928 ( 17.949 10.363 -8.936) 22.570 19.941 ( -1.280 -0.739 0.424) 1.538 20.023 ( 0.066 0.038 -0.845) 0.849 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -16.448 -9.496 11.655) 22.284 1.693 ( -16.883 -9.747 3.332) 19.778 2.202 ( 4.031 2.327 8.026) 9.278 2.253 ( -0.106 -0.061 -2.503) 2.506 2.409 ( 0.366 0.211 0.078) 0.430 2.669 ( -0.950 -0.549 -2.560) 2.785 2.724 ( 4.197 2.423 4.976) 6.946 2.760 ( 2.752 1.589 1.685) 3.597 2.819 ( -3.815 -2.203 -6.416) 7.783 2.824 ( 5.226 3.017 0.080) 6.035 2.866 ( -7.207 -4.161 0.941) 8.375 2.922 ( 1.768 1.021 -1.321) 2.432 3.165 ( -8.272 -4.776 2.935) 9.993 3.216 ( -1.125 -0.649 -6.520) 6.648 3.298 ( 2.784 1.607 0.963) 3.356 3.420 ( 4.409 2.545 -1.400) 5.280 3.744 ( -15.290 -8.827 9.802) 20.193 4.106 ( 3.526 2.036 11.286) 11.998 4.160 ( 2.657 1.534 4.811) 5.706 4.630 ( -2.065 -1.192 -1.812) 2.995 4.706 ( 10.952 6.323 3.639) 13.160 4.725 ( -0.428 -0.247 -1.478) 1.558 4.857 ( 0.095 0.055 -2.377) 2.379 4.891 ( -1.131 -0.653 -11.131) 11.208 4.930 ( 1.930 1.115 -4.071) 4.641 5.016 ( -0.207 -0.119 -12.126) 12.128 5.136 ( 3.044 1.757 1.321) 3.754 5.174 ( 2.701 1.559 0.342) 3.137 5.243 ( 0.153 0.088 -6.095) 6.097 5.518 ( 6.792 3.921 6.989) 10.505 5.807 ( 7.182 4.147 -6.719) 10.674 5.948 ( -1.868 -1.079 -10.586) 10.804 5.968 ( 4.670 2.696 13.184) 14.244 6.265 ( -4.626 -2.671 -8.287) 9.860 6.799 ( -15.527 -8.964 -3.562) 18.279 6.882 ( 1.331 0.768 1.579) 2.203 7.342 ( -1.081 -0.624 9.160) 9.245 7.575 ( 0.547 0.316 11.677) 11.694 7.677 ( -1.884 -1.088 -8.730) 8.997 7.961 ( -1.883 -1.087 6.756) 7.097 8.012 ( 0.555 0.321 7.135) 7.164 8.015 ( 0.850 0.491 -1.151) 1.513 9.274 ( -6.029 -3.481 -5.366) 8.790 9.517 ( 7.931 4.579 3.640) 9.855 9.800 ( 5.054 2.918 5.400) 7.950 10.083 ( 0.772 0.446 -0.173) 0.908 10.429 ( 7.273 4.199 -4.216) 9.397 10.472 ( -1.376 -0.795 -15.669) 15.749 10.762 ( -1.561 -0.901 3.856) 4.256 11.057 ( -2.976 -1.718 -0.455) 3.466 11.280 ( 0.842 0.486 4.584) 4.686 11.330 ( 5.109 2.950 -6.054) 8.453 11.640 ( -2.226 -1.285 12.381) 12.645 11.986 ( -2.181 -1.259 -9.540) 9.867 13.030 ( -3.653 -2.109 11.766) 12.499 13.071 ( -4.631 -2.674 8.485) 10.029 13.420 ( -1.352 -0.780 0.629) 1.683 13.537 ( 0.149 0.086 -14.795) 14.796 14.052 ( 5.551 3.205 19.153) 20.197 14.653 ( -7.010 -4.047 10.582) 13.323 14.833 ( -15.327 -8.849 -18.993) 25.960 15.312 ( -5.012 -2.894 -15.994) 17.009 15.824 ( -1.336 -0.771 24.639) 24.687 17.091 ( 16.100 9.295 -16.274) 24.708 19.932 ( -1.049 -0.606 1.751) 2.129 20.007 ( -0.535 -0.309 -1.080) 1.244 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 0.000 -6.588 8.806) 10.997 2.062 ( 0.000 -4.096 7.054) 8.157 2.148 ( -0.000 6.187 3.774) 7.247 2.174 ( -0.000 4.589 -1.039) 4.705 2.385 ( 0.000 -4.914 5.473) 7.356 2.398 ( -0.000 0.837 -1.932) 2.105 2.529 ( 0.000 0.679 4.463) 4.514 2.568 ( 0.000 2.032 10.466) 10.662 2.824 ( 0.000 -1.914 2.918) 3.490 2.834 ( 0.000 0.127 2.694) 2.697 3.031 ( 0.000 -4.607 0.734) 4.665 3.077 ( 0.000 -8.894 -4.972) 10.190 3.160 ( -0.000 1.942 1.130) 2.247 3.322 ( 0.000 -8.456 -6.361) 10.582 3.421 ( -0.000 -0.816 -5.468) 5.528 3.466 ( -0.000 5.319 -5.440) 7.608 3.772 ( -0.000 5.464 7.295) 9.115 3.879 ( -0.000 9.927 12.138) 15.681 4.284 ( -0.000 -0.648 -1.244) 1.403 4.566 ( 0.000 -4.592 4.028) 6.108 4.718 ( -0.000 2.226 1.047) 2.460 4.744 ( -0.000 3.691 -8.046) 8.852 4.754 ( 0.000 1.223 2.047) 2.384 4.883 ( -0.000 -0.429 -1.891) 1.939 4.939 ( -0.000 2.667 -3.396) 4.318 5.066 ( 0.000 2.448 3.681) 4.420 5.075 ( -0.000 1.528 0.519) 1.613 5.243 ( -0.000 -0.302 -7.402) 7.408 5.287 ( -0.000 2.373 -7.009) 7.400 5.335 ( -0.000 -5.458 -12.109) 13.282 5.463 ( 0.000 -3.820 8.833) 9.624 5.632 ( 0.000 6.092 9.574) 11.348 6.194 ( 0.000 -6.798 -7.593) 10.192 6.428 ( -0.000 7.757 -7.462) 10.764 6.940 ( 0.000 -9.154 10.100) 13.631 7.265 ( 0.000 -5.502 4.882) 7.356 7.313 ( 0.000 -8.949 -1.507) 9.075 7.419 ( -0.000 5.581 6.722) 8.737 7.874 ( 0.000 -4.370 -2.470) 5.019 7.892 ( 0.000 -1.811 8.406) 8.599 7.901 ( 0.000 0.211 4.011) 4.017 8.045 ( -0.000 5.006 -4.341) 6.626 9.194 ( 0.000 -5.881 5.687) 8.181 9.474 ( -0.000 14.470 8.002) 16.535 9.728 ( -0.000 -5.172 -8.320) 9.797 10.011 ( -0.000 8.398 -10.061) 13.105 10.181 ( 0.000 -0.500 -0.313) 0.590 10.707 ( 0.000 -9.354 -12.575) 15.672 10.969 ( -0.000 4.154 -1.156) 4.312 10.995 ( 0.000 1.775 4.105) 4.472 11.131 ( 0.000 -3.095 -1.795) 3.578 11.255 ( -0.000 7.110 -1.935) 7.369 11.544 ( 0.000 -0.453 11.547) 11.556 12.038 ( -0.000 1.946 0.507) 2.011 12.966 ( 0.000 -2.570 9.963) 10.289 13.012 ( 0.000 1.461 8.901) 9.020 13.595 ( 0.000 0.158 10.766) 10.767 13.617 ( 0.000 -3.265 -4.493) 5.554 13.728 ( -0.000 3.494 -4.519) 5.712 14.867 ( 0.000 -17.967 19.753) 26.702 15.362 ( 0.000 10.160 18.177) 20.824 15.653 ( -0.000 2.427 -32.812) 32.902 15.870 ( 0.000 -21.179 -6.279) 22.090 16.568 ( -0.000 19.253 -8.000) 20.849 19.962 ( 0.000 -0.783 0.060) 0.785 20.019 ( -0.000 0.337 -1.041) 1.094 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -6.540 -7.000 8.674) 12.923 2.089 ( 0.722 -6.296 6.115) 8.806 2.121 ( -10.890 0.941 0.558) 10.945 2.254 ( -0.236 6.233 2.268) 6.637 2.366 ( 3.123 -3.223 -2.182) 4.990 2.433 ( 5.448 4.749 -3.365) 7.972 2.629 ( 4.010 -2.130 7.936) 9.144 2.725 ( 1.453 2.162 10.689) 11.002 2.823 ( -2.379 -4.242 1.987) 5.254 2.857 ( 0.547 -1.361 -2.083) 2.547 2.922 ( -3.673 -8.616 -2.290) 9.642 3.033 ( 3.826 -0.795 3.989) 5.584 3.153 ( -1.196 -5.618 -8.059) 9.896 3.262 ( 4.098 0.400 2.762) 4.958 3.307 ( -4.506 0.802 -6.259) 7.754 3.416 ( -3.076 2.230 -4.874) 6.180 3.971 ( 4.367 4.048 12.715) 14.041 4.073 ( 2.043 6.153 5.436) 8.461 4.229 ( -9.301 -2.112 2.774) 9.933 4.552 ( -4.459 0.215 5.924) 7.418 4.675 ( -1.096 4.571 -7.429) 8.791 4.708 ( -0.285 1.526 1.870) 2.431 4.827 ( 2.323 -0.188 0.454) 2.374 4.864 ( 1.917 0.097 -3.535) 4.023 4.911 ( 0.135 1.623 -5.652) 5.881 5.050 ( -1.529 -6.247 -17.915) 19.035 5.092 ( 0.369 0.311 -0.103) 0.494 5.158 ( -0.463 6.041 3.818) 7.162 5.210 ( 2.522 0.512 -5.270) 5.864 5.297 ( 8.960 2.477 -2.951) 9.753 5.588 ( 4.357 -1.750 9.119) 10.257 5.836 ( 3.526 4.086 12.939) 14.020 6.018 ( -1.790 -4.061 -11.357) 12.194 6.354 ( -1.265 5.368 -12.425) 13.594 6.933 ( -3.634 -10.044 7.206) 12.885 7.133 ( -6.602 -11.812 -3.581) 13.998 7.346 ( 0.859 -4.193 10.638) 11.467 7.566 ( -0.178 4.210 11.179) 11.947 7.750 ( -2.743 -2.897 -8.087) 9.017 7.966 ( 1.884 0.209 -0.845) 2.075 7.992 ( -0.672 -1.433 9.755) 9.883 8.028 ( -0.355 3.184 -0.422) 3.232 9.264 ( 6.288 -5.779 6.333) 10.632 9.524 ( -9.552 -0.452 -7.450) 12.122 9.711 ( 1.037 15.684 8.730) 17.980 10.039 ( 8.161 5.602 -8.438) 13.007 10.188 ( 2.252 0.773 0.169) 2.387 10.480 ( 0.591 -6.534 -13.911) 15.381 10.932 ( -7.587 0.229 3.279) 8.268 11.037 ( 1.814 -4.606 -1.135) 5.079 11.168 ( 6.487 1.553 1.625) 6.865 11.284 ( -0.461 8.507 -3.242) 9.116 11.672 ( -0.416 -1.106 11.582) 11.643 12.018 ( -0.447 1.109 -5.968) 6.087 13.081 ( 0.085 -3.158 12.478) 12.871 13.129 ( -1.189 0.290 10.797) 10.866 13.491 ( -2.914 -2.499 -5.680) 6.856 13.575 ( -0.932 -0.388 -12.591) 12.631 13.907 ( 3.727 1.404 22.739) 23.085 14.888 ( -7.930 -15.541 14.375) 22.607 15.131 ( -1.499 -4.132 -30.759) 31.072 15.495 ( -11.455 -15.771 -9.779) 21.807 15.861 ( 1.567 14.911 22.498) 27.036 16.653 ( 11.875 12.589 -16.222) 23.720 19.957 ( -0.576 -0.482 0.914) 1.183 20.008 ( 0.221 0.256 -1.509) 1.546 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -16.401 -3.818 3.759) 17.254 1.968 ( -13.742 -4.456 9.171) 17.112 2.147 ( 7.315 -10.911 1.253) 13.196 2.187 ( 0.702 -5.287 -6.376) 8.313 2.454 ( 1.504 8.458 3.140) 9.147 2.542 ( 7.423 4.665 -4.388) 9.804 2.726 ( -0.007 -4.917 1.449) 5.126 2.732 ( -1.738 -5.321 -0.445) 5.615 2.798 ( -1.184 -1.707 1.078) 2.340 2.822 ( -2.108 0.395 -3.996) 4.535 2.893 ( 2.356 0.814 7.401) 7.810 2.983 ( -1.960 1.242 -6.143) 6.566 3.128 ( -3.632 0.633 -2.637) 4.533 3.207 ( 4.429 -0.190 0.340) 4.446 3.322 ( -4.852 0.730 -1.231) 5.059 3.373 ( 4.949 0.333 2.059) 5.371 4.046 ( -14.193 -4.137 5.994) 15.953 4.161 ( 2.716 -0.758 0.457) 2.856 4.261 ( 0.380 0.328 22.014) 22.020 4.552 ( -0.747 1.441 -17.929) 18.003 4.650 ( 6.328 0.774 4.379) 7.734 4.701 ( -0.761 -5.835 -8.764) 10.556 4.777 ( -0.075 1.770 2.546) 3.102 4.854 ( 3.173 0.016 -1.904) 3.700 4.871 ( -0.994 1.754 -2.598) 3.288 4.899 ( 1.573 2.308 -4.042) 4.913 5.138 ( 2.142 1.238 3.202) 4.046 5.173 ( 0.418 1.593 -4.464) 4.759 5.247 ( -3.338 9.301 3.025) 10.335 5.448 ( 12.005 2.807 -3.493) 12.814 5.735 ( 3.101 -0.355 7.146) 7.798 5.828 ( -1.736 -0.334 -11.892) 12.023 6.087 ( 4.701 1.169 14.539) 15.325 6.193 ( -3.450 1.931 -12.874) 13.467 6.865 ( -11.323 -9.501 -3.732) 15.245 6.884 ( -1.618 -7.685 2.902) 8.373 7.459 ( -0.241 -2.831 11.433) 11.781 7.575 ( -2.418 -1.511 -11.181) 11.538 7.736 ( -0.289 2.052 12.715) 12.883 7.894 ( 0.716 0.185 -10.604) 10.630 8.079 ( 0.474 0.097 4.714) 4.738 8.082 ( 0.183 0.639 3.434) 3.498 9.310 ( -9.220 2.168 -5.581) 10.993 9.419 ( 10.601 -5.370 5.281) 13.004 9.915 ( -2.231 8.200 6.375) 10.624 10.070 ( 3.648 1.069 -2.913) 4.789 10.271 ( 4.202 2.549 -2.080) 5.337 10.337 ( 4.837 4.784 -8.344) 10.766 10.859 ( -6.512 -2.383 4.000) 8.006 10.987 ( 2.150 -8.487 -2.457) 9.093 11.293 ( -0.821 7.919 -4.840) 9.317 11.306 ( 4.679 1.714 4.572) 6.763 11.791 ( -0.600 -1.808 11.466) 11.623 11.900 ( -2.631 -0.723 -10.087) 10.450 13.199 ( -2.259 -2.686 12.388) 12.876 13.234 ( -4.012 -1.075 10.141) 10.959 13.351 ( -0.174 -2.957 -9.543) 9.992 13.387 ( -0.798 -0.324 -11.528) 11.561 14.286 ( 4.289 -1.267 28.994) 29.337 14.569 ( -7.098 -3.788 -28.031) 29.163 14.916 ( -13.598 -7.652 6.157) 16.774 15.128 ( -0.152 -14.254 -8.240) 16.465 16.245 ( -5.776 14.287 23.579) 28.169 16.705 ( 17.268 6.693 -20.242) 27.435 19.963 ( -0.621 -0.073 1.984) 2.080 19.992 ( 0.108 -0.118 -1.730) 1.738 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 0.000 -12.036 0.297) 12.040 2.154 ( 0.000 -5.885 3.262) 6.729 2.196 ( 0.000 -10.936 -4.545) 11.843 2.285 ( -0.000 7.756 1.401) 7.881 2.360 ( -0.000 2.203 -5.502) 5.926 2.389 ( -0.000 10.743 4.666) 11.713 2.670 ( 0.000 -2.969 8.212) 8.732 2.787 ( 0.000 -4.363 5.174) 6.768 2.822 ( 0.000 -1.920 -1.219) 2.274 2.864 ( 0.000 -4.468 2.343) 5.045 2.948 ( 0.000 -3.858 -0.426) 3.881 2.963 ( 0.000 -3.804 2.351) 4.472 3.046 ( -0.000 0.098 -0.976) 0.981 3.247 ( -0.000 -1.304 -1.984) 2.374 3.309 ( -0.000 1.584 -0.806) 1.777 3.401 ( -0.000 3.037 -4.528) 5.452 4.109 ( 0.000 3.928 7.716) 8.658 4.118 ( -0.000 0.341 -0.823) 0.890 4.348 ( 0.000 1.504 10.871) 10.975 4.567 ( -0.000 2.549 -21.767) 21.916 4.698 ( 0.000 -0.770 7.457) 7.496 4.727 ( -0.000 -3.164 -12.744) 13.131 4.790 ( 0.000 0.745 2.925) 3.018 4.800 ( 0.000 -1.061 3.353) 3.517 4.813 ( -0.000 1.010 -3.623) 3.761 4.899 ( -0.000 0.618 -4.099) 4.146 5.115 ( 0.000 0.596 2.619) 2.686 5.146 ( -0.000 0.624 -0.684) 0.926 5.183 ( -0.000 1.941 -4.768) 5.148 5.309 ( -0.000 10.953 6.784) 12.884 5.687 ( 0.000 -3.108 13.428) 13.783 5.865 ( -0.000 -1.762 -11.587) 11.720 6.000 ( 0.000 2.187 13.983) 14.153 6.239 ( -0.000 6.383 -15.788) 17.030 6.943 ( 0.000 -14.780 6.691) 16.224 7.038 ( 0.000 -10.636 -4.111) 11.403 7.450 ( 0.000 -3.827 12.711) 13.275 7.635 ( -0.000 -2.862 -10.433) 10.818 7.740 ( 0.000 2.739 12.126) 12.432 7.864 ( -0.000 2.166 -11.900) 12.095 8.071 ( 0.000 -0.811 4.074) 4.154 8.089 ( 0.000 1.439 2.767) 3.119 9.242 ( 0.000 -6.837 6.552) 9.469 9.539 ( -0.000 3.501 -6.530) 7.410 9.896 ( -0.000 7.282 -10.006) 12.375 9.938 ( -0.000 14.479 7.992) 16.538 10.217 ( 0.000 -1.472 6.464) 6.629 10.293 ( -0.000 -3.118 -8.186) 8.760 10.947 ( 0.000 -5.042 -3.651) 6.225 11.072 ( 0.000 -2.323 2.616) 3.499 11.124 ( -0.000 4.132 3.420) 5.364 11.312 ( -0.000 7.510 -3.828) 8.430 11.794 ( 0.000 -2.082 10.571) 10.774 11.934 ( -0.000 0.000 -9.619) 9.619 13.208 ( 0.000 -4.809 13.857) 14.668 13.265 ( 0.000 -1.074 10.441) 10.496 13.379 ( -0.000 -2.499 -10.634) 10.923 13.425 ( -0.000 -0.369 -13.350) 13.355 14.220 ( 0.000 -1.710 31.704) 31.750 14.684 ( -0.000 0.761 -35.469) 35.477 15.000 ( 0.000 -21.620 14.527) 26.047 15.354 ( 0.000 -11.215 -10.507) 15.368 16.204 ( -0.000 10.618 13.617) 17.267 16.475 ( -0.000 15.566 -12.458) 19.937 19.973 ( 0.000 0.009 1.487) 1.487 19.987 ( -0.000 -0.041 -1.839) 1.840 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 0.000 -0.000 0.991) 0.991 2.123 ( -0.000 0.000 -0.836) 0.836 2.193 ( 0.000 -0.000 7.569) 7.569 2.193 ( 0.000 -0.000 7.569) 7.569 2.383 ( -0.000 0.000 -2.751) 2.751 2.383 ( -0.000 0.000 -2.751) 2.751 2.665 ( 0.000 -0.000 10.043) 10.043 2.665 ( 0.000 -0.000 10.043) 10.043 2.884 ( 0.000 -0.000 4.199) 4.199 2.884 ( 0.000 -0.000 4.199) 4.199 3.056 ( -0.000 0.000 -4.999) 4.999 3.056 ( -0.000 0.000 -4.999) 4.999 3.204 ( 0.000 -0.000 8.699) 8.699 3.321 ( -0.000 0.000 -9.245) 9.245 3.321 ( -0.000 0.000 -9.245) 9.245 3.396 ( -0.000 0.000 -1.530) 1.530 3.841 ( 0.000 -0.000 13.489) 13.489 3.938 ( 0.000 -0.000 9.849) 9.849 4.284 ( 0.000 -0.000 0.588) 0.588 4.597 ( -0.000 0.000 -10.561) 10.561 4.712 ( 0.000 -0.000 3.001) 3.001 4.712 ( 0.000 -0.000 3.001) 3.001 4.739 ( 0.000 -0.000 4.001) 4.001 4.858 ( -0.000 0.000 -3.920) 3.920 4.858 ( -0.000 0.000 -3.920) 3.920 5.079 ( 0.000 -0.000 1.820) 1.820 5.079 ( 0.000 -0.000 1.820) 1.820 5.180 ( -0.000 0.000 -4.764) 4.764 5.180 ( -0.000 0.000 -4.764) 4.764 5.184 ( -0.000 0.000 -19.230) 19.230 5.670 ( 0.000 -0.000 12.862) 12.862 5.670 ( 0.000 -0.000 12.862) 12.862 6.184 ( -0.000 0.000 -12.697) 12.697 6.184 ( -0.000 0.000 -12.697) 12.697 7.137 ( 0.000 -0.000 8.841) 8.841 7.358 ( -0.000 0.000 -3.634) 3.634 7.445 ( 0.000 -0.000 11.328) 11.328 7.445 ( 0.000 -0.000 11.328) 11.328 7.878 ( -0.000 0.000 -8.983) 8.983 7.878 ( -0.000 0.000 -8.983) 8.983 7.983 ( 0.000 -0.000 8.262) 8.262 8.020 ( 0.000 -0.000 8.618) 8.618 9.390 ( 0.000 -0.000 8.406) 8.406 9.390 ( 0.000 -0.000 8.406) 8.406 9.736 ( -0.000 0.000 -10.273) 10.273 9.736 ( -0.000 0.000 -10.273) 10.273 10.197 ( 0.000 -0.000 2.451) 2.451 10.572 ( -0.000 0.000 -17.508) 17.508 11.004 ( 0.000 -0.000 4.511) 4.511 11.004 ( 0.000 -0.000 4.511) 4.511 11.148 ( -0.000 0.000 -3.016) 3.016 11.148 ( -0.000 0.000 -3.016) 3.016 11.688 ( 0.000 -0.000 11.625) 11.625 12.006 ( -0.000 0.000 -4.026) 4.026 13.129 ( 0.000 -0.000 12.414) 12.414 13.129 ( 0.000 -0.000 12.414) 12.414 13.570 ( -0.000 0.000 -9.883) 9.883 13.570 ( -0.000 0.000 -9.883) 9.883 13.847 ( 0.000 -0.000 26.274) 26.274 15.161 ( -0.000 0.000 -41.339) 41.339 15.412 ( 0.000 -0.000 22.962) 22.962 15.412 ( 0.000 -0.000 22.962) 22.962 16.107 ( -0.000 0.000 -13.119) 13.119 16.107 ( -0.000 0.000 -13.119) 13.119 19.969 ( 0.000 -0.000 0.184) 0.184 20.001 ( -0.000 0.000 -1.371) 1.371 ======================= 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 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -2.006 -1.158 0.417) 2.353 2.157 ( 4.248 2.453 0.304) 4.915 2.229 ( -5.383 -3.108 8.101) 10.211 2.268 ( -0.170 -0.098 6.135) 6.139 2.331 ( 1.679 0.969 -4.043) 4.484 2.334 ( -1.407 -0.812 -6.428) 6.630 2.749 ( 0.320 0.185 7.327) 7.336 2.812 ( -3.072 -1.774 -6.781) 7.653 2.813 ( 1.814 1.047 8.398) 8.656 2.902 ( 0.565 0.326 -3.693) 3.751 2.979 ( -7.369 -4.254 5.258) 10.002 3.127 ( 0.829 0.479 7.526) 7.586 3.158 ( -2.214 -1.278 -10.694) 10.996 3.170 ( -4.025 -2.324 -7.503) 8.826 3.307 ( 1.498 0.865 5.598) 5.859 3.356 ( -0.817 -0.472 -4.233) 4.337 4.041 ( 4.512 2.605 7.424) 9.070 4.061 ( 3.758 2.169 2.887) 5.212 4.329 ( 0.103 0.059 10.278) 10.279 4.480 ( 2.251 1.300 -13.684) 13.929 4.679 ( -6.814 -3.934 9.595) 12.408 4.743 ( -0.253 -0.146 4.371) 4.381 4.809 ( 1.341 0.774 -6.073) 6.267 4.824 ( 0.980 0.566 -4.636) 4.772 4.845 ( 1.442 0.832 3.370) 3.759 4.925 ( -3.582 -2.068 -14.532) 15.109 5.110 ( 0.567 0.327 3.149) 3.216 5.117 ( 1.137 0.656 1.683) 2.134 5.144 ( 0.965 0.557 -3.920) 4.075 5.198 ( 7.342 4.239 -3.469) 9.161 5.757 ( -2.993 -1.728 13.319) 13.760 5.922 ( -4.471 -2.581 -14.296) 15.199 5.941 ( 5.890 3.400 15.379) 16.815 6.115 ( 4.551 2.627 -15.017) 15.910 7.145 ( -8.270 -4.775 6.908) 11.786 7.221 ( -8.399 -4.849 -5.454) 11.127 7.539 ( -2.321 -1.340 12.412) 12.698 7.660 ( 3.060 1.766 13.532) 13.986 7.671 ( -4.092 -2.362 -11.903) 12.806 7.828 ( 3.914 2.260 -12.077) 12.895 8.070 ( 0.134 0.078 4.639) 4.641 8.084 ( -0.299 -0.173 2.837) 2.858 9.421 ( -1.179 -0.681 7.684) 7.804 9.467 ( -7.380 -4.261 -8.390) 11.959 9.638 ( 7.679 4.434 10.055) 13.406 9.810 ( 12.378 7.147 -10.189) 17.553 10.239 ( -1.644 -0.949 6.982) 7.236 10.365 ( -1.714 -0.990 -13.116) 13.265 10.996 ( -4.423 -2.553 3.916) 6.435 11.103 ( 2.295 1.325 -3.757) 4.598 11.107 ( 1.065 0.615 1.578) 2.000 11.163 ( 4.926 2.844 -0.717) 5.733 11.817 ( -0.317 -0.183 10.650) 10.657 11.930 ( -0.434 -0.251 -8.355) 8.370 13.271 ( -1.365 -0.788 12.646) 12.744 13.275 ( -0.675 -0.390 13.444) 13.467 13.418 ( -1.461 -0.843 -10.827) 10.958 13.429 ( -1.357 -0.783 -13.514) 13.605 14.233 ( 1.668 0.963 34.242) 34.296 14.666 ( -1.023 -0.591 -38.657) 38.675 15.377 ( -16.348 -9.439 18.172) 26.203 15.581 ( -17.712 -10.226 -15.716) 25.793 15.945 ( 11.576 6.683 23.337) 26.894 16.243 ( 17.356 10.021 -19.564) 28.007 19.972 ( -0.201 -0.116 0.969) 0.996 19.987 ( 0.202 0.117 -1.346) 1.366 =================== 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 1873.588 1873.588 2315.287 0.000 -0.000 -0.000 3/22638 20.0 256.518 256.518 291.456 0.000 -0.000 -0.000 3/22638 30.0 86.013 86.013 96.427 0.000 -0.000 -0.000 3/22638 40.0 41.474 41.474 46.482 0.000 -0.000 -0.000 3/22638 50.0 24.887 24.887 28.001 0.000 -0.000 -0.000 3/22638 60.0 17.118 17.118 19.401 0.000 -0.000 -0.000 3/22638 70.0 12.852 12.852 14.690 0.000 -0.000 -0.000 3/22638 80.0 10.229 10.229 11.789 0.000 -0.000 -0.000 3/22638 90.0 8.479 8.479 9.847 0.000 -0.000 -0.000 3/22638 100.0 7.239 7.239 8.463 0.000 -0.000 -0.000 3/22638 110.0 6.319 6.319 7.432 0.000 -0.000 -0.000 3/22638 120.0 5.610 5.610 6.635 0.000 -0.000 -0.000 3/22638 130.0 5.048 5.048 6.001 0.000 -0.000 -0.000 3/22638 140.0 4.591 4.591 5.486 0.000 -0.000 -0.000 3/22638 150.0 4.213 4.213 5.058 0.000 -0.000 -0.000 3/22638 160.0 3.895 3.895 4.696 0.000 -0.000 -0.000 3/22638 170.0 3.624 3.624 4.387 0.000 -0.000 -0.000 3/22638 180.0 3.389 3.389 4.119 0.000 -0.000 -0.000 3/22638 190.0 3.184 3.184 3.885 0.000 -0.000 -0.000 3/22638 200.0 3.003 3.003 3.677 0.000 -0.000 -0.000 3/22638 210.0 2.843 2.843 3.492 0.000 -0.000 -0.000 3/22638 220.0 2.699 2.699 3.326 0.000 -0.000 -0.000 3/22638 230.0 2.570 2.570 3.176 0.000 -0.000 -0.000 3/22638 240.0 2.453 2.453 3.040 0.000 -0.000 -0.000 3/22638 250.0 2.347 2.347 2.915 0.000 -0.000 -0.000 3/22638 260.0 2.249 2.249 2.801 0.000 -0.000 -0.000 3/22638 270.0 2.160 2.160 2.696 0.000 -0.000 -0.000 3/22638 280.0 2.078 2.078 2.598 0.000 -0.000 -0.000 3/22638 290.0 2.002 2.002 2.508 0.000 -0.000 -0.000 3/22638 300.0 1.931 1.931 2.424 0.000 -0.000 -0.000 3/22638 310.0 1.866 1.866 2.345 0.000 -0.000 -0.000 3/22638 320.0 1.804 1.804 2.272 0.000 -0.000 -0.000 3/22638 330.0 1.747 1.747 2.203 0.000 -0.000 -0.000 3/22638 340.0 1.694 1.694 2.138 0.000 -0.000 -0.000 3/22638 350.0 1.643 1.643 2.077 0.000 -0.000 -0.000 3/22638 360.0 1.596 1.596 2.020 0.000 -0.000 -0.000 3/22638 370.0 1.551 1.551 1.965 0.000 -0.000 -0.000 3/22638 380.0 1.509 1.509 1.914 0.000 -0.000 -0.000 3/22638 390.0 1.469 1.469 1.865 0.000 -0.000 -0.000 3/22638 400.0 1.431 1.431 1.819 0.000 -0.000 -0.000 3/22638 410.0 1.395 1.395 1.774 0.000 -0.000 -0.000 3/22638 420.0 1.361 1.361 1.732 0.000 -0.000 -0.000 3/22638 430.0 1.329 1.329 1.692 0.000 -0.000 -0.000 3/22638 440.0 1.298 1.298 1.654 0.000 -0.000 -0.000 3/22638 450.0 1.268 1.268 1.618 0.000 -0.000 -0.000 3/22638 460.0 1.240 1.240 1.583 0.000 -0.000 -0.000 3/22638 470.0 1.213 1.213 1.549 0.000 -0.000 -0.000 3/22638 480.0 1.187 1.187 1.517 0.000 -0.000 -0.000 3/22638 490.0 1.162 1.162 1.486 0.000 -0.000 -0.000 3/22638 500.0 1.139 1.139 1.457 0.000 -0.000 -0.000 3/22638 510.0 1.116 1.116 1.428 0.000 -0.000 -0.000 3/22638 520.0 1.094 1.094 1.401 0.000 -0.000 -0.000 3/22638 530.0 1.073 1.073 1.375 0.000 -0.000 -0.000 3/22638 540.0 1.053 1.053 1.350 0.000 -0.000 -0.000 3/22638 550.0 1.034 1.034 1.325 0.000 -0.000 -0.000 3/22638 560.0 1.015 1.015 1.302 0.000 -0.000 -0.000 3/22638 570.0 0.997 0.997 1.279 0.000 -0.000 -0.000 3/22638 580.0 0.979 0.979 1.257 0.000 -0.000 -0.000 3/22638 590.0 0.963 0.963 1.236 0.000 -0.000 -0.000 3/22638 600.0 0.946 0.946 1.215 0.000 -0.000 -0.000 3/22638 610.0 0.931 0.931 1.196 0.000 -0.000 -0.000 3/22638 620.0 0.915 0.915 1.176 0.000 -0.000 -0.000 3/22638 630.0 0.901 0.901 1.158 0.000 -0.000 -0.000 3/22638 640.0 0.887 0.887 1.140 0.000 -0.000 -0.000 3/22638 650.0 0.873 0.873 1.122 0.000 -0.000 -0.000 3/22638 660.0 0.859 0.859 1.106 0.000 -0.000 -0.000 3/22638 670.0 0.846 0.846 1.089 0.000 -0.000 -0.000 3/22638 680.0 0.834 0.834 1.073 0.000 -0.000 -0.000 3/22638 690.0 0.822 0.822 1.058 0.000 -0.000 -0.000 3/22638 700.0 0.810 0.810 1.043 0.000 -0.000 -0.000 3/22638 710.0 0.798 0.798 1.028 0.000 -0.000 -0.000 3/22638 720.0 0.787 0.787 1.014 0.000 -0.000 -0.000 3/22638 730.0 0.776 0.776 1.000 0.000 -0.000 -0.000 3/22638 740.0 0.766 0.766 0.987 0.000 -0.000 -0.000 3/22638 750.0 0.755 0.755 0.973 0.000 -0.000 -0.000 3/22638 760.0 0.745 0.745 0.961 0.000 -0.000 -0.000 3/22638 770.0 0.736 0.736 0.948 0.000 -0.000 -0.000 3/22638 780.0 0.726 0.726 0.936 0.000 -0.000 -0.000 3/22638 790.0 0.717 0.717 0.924 0.000 -0.000 -0.000 3/22638 800.0 0.708 0.708 0.913 0.000 -0.000 -0.000 3/22638 810.0 0.699 0.699 0.902 0.000 -0.000 -0.000 3/22638 820.0 0.690 0.690 0.891 0.000 -0.000 -0.000 3/22638 830.0 0.682 0.682 0.880 0.000 -0.000 -0.000 3/22638 840.0 0.674 0.674 0.870 0.000 -0.000 -0.000 3/22638 850.0 0.666 0.666 0.859 0.000 -0.000 -0.000 3/22638 860.0 0.658 0.658 0.849 0.000 -0.000 -0.000 3/22638 870.0 0.651 0.651 0.840 0.000 -0.000 -0.000 3/22638 880.0 0.643 0.643 0.830 0.000 -0.000 -0.000 3/22638 890.0 0.636 0.636 0.821 0.000 -0.000 -0.000 3/22638 900.0 0.629 0.629 0.812 0.000 -0.000 -0.000 3/22638 910.0 0.622 0.622 0.803 0.000 -0.000 -0.000 3/22638 920.0 0.615 0.615 0.794 0.000 -0.000 -0.000 3/22638 930.0 0.608 0.608 0.786 0.000 -0.000 -0.000 3/22638 940.0 0.602 0.602 0.777 0.000 -0.000 -0.000 3/22638 950.0 0.595 0.595 0.769 0.000 -0.000 -0.000 3/22638 960.0 0.589 0.589 0.761 0.000 -0.000 -0.000 3/22638 970.0 0.583 0.583 0.753 0.000 -0.000 -0.000 3/22638 980.0 0.577 0.577 0.746 0.000 -0.000 -0.000 3/22638 990.0 0.571 0.571 0.738 0.000 -0.000 -0.000 3/22638 1000.0 0.566 0.566 0.731 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:07:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|