----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:13:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.869995709488515 2.811693333825511 3.857816889999995 b -4.869995709488506 2.811693333825511 3.857816889999995 c 0.000000000000005 -5.623386667651030 3.857816889999995 Atomic positions (fractional): *1 O 0.94524335521494 0.07348524331700 0.27962963239767 15.999 2 O 0.27962963239767 0.94524335521494 0.07348524331700 15.999 3 O 0.07348524331700 0.27962963239767 0.94524335521494 15.999 4 O 0.22037036760233 0.42651475668301 0.55475664478506 15.999 5 O 0.55475664478506 0.22037036760233 0.42651475668300 15.999 6 O 0.42651475668301 0.55475664478506 0.22037036760233 15.999 7 O 0.05475664478506 0.92651475668301 0.72037036760233 15.999 8 O 0.72037036760233 0.05475664478506 0.92651475668300 15.999 9 O 0.92651475668300 0.72037036760234 0.05475664478506 15.999 10 O 0.77962963239767 0.57348524331700 0.44524335521494 15.999 11 O 0.57348524331700 0.44524335521494 0.77962963239767 15.999 12 O 0.44524335521494 0.77962963239767 0.57348524331700 15.999 *13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *15 Sr 0.25000000000000 0.60130168756594 0.89869831243406 87.620 16 Sr 0.89869831243406 0.25000000000000 0.60130168756594 87.620 17 Sr 0.60130168756594 0.89869831243406 0.25000000000000 87.620 18 Sr 0.75000000000000 0.39869831243406 0.10130168756594 87.620 19 Sr 0.10130168756594 0.75000000000000 0.39869831243406 87.620 20 Sr 0.39869831243406 0.10130168756594 0.75000000000000 87.620 *21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.739991418977022 0.000000000000000 0.000000000000000 b -4.869995709488511 8.435080001476543 0.000000000000000 c 0.000000000000000 0.000000000000000 11.573450669999998 Atomic positions (fractional): *1 O 0.51245727823841 0.15315644457887 0.43278607697653 15.999 > 1 2 O 0.84684355542113 0.35930083365954 0.43278607697653 15.999 > 2 3 O 0.64069916634046 0.48754272176159 0.43278607697653 15.999 > 3 4 O 0.81982311124553 0.84579061157174 0.40054725635680 15.999 > 4 5 O 0.15420938842826 0.97403249967379 0.40054725635680 15.999 > 5 6 O 0.02596750032621 0.18017688875447 0.40054725635680 15.999 > 6 7 O 0.48754272176159 0.84684355542113 0.56721392302347 15.999 > 7 8 O 0.15315644457887 0.64069916634046 0.56721392302347 15.999 > 8 9 O 0.35930083365954 0.51245727823841 0.56721392302347 15.999 > 9 10 O 0.18017688875447 0.15420938842826 0.59945274364320 15.999 > 10 11 O 0.97403249967379 0.81982311124553 0.59945274364320 15.999 > 11 12 O 0.84579061157174 0.02596750032621 0.59945274364320 15.999 > 12 13 O 0.17912394490507 0.48648977791220 0.76611941030987 15.999 > 1 14 O 0.51351022208780 0.69263416699287 0.76611941030987 15.999 > 2 15 O 0.30736583300713 0.82087605509493 0.76611941030987 15.999 > 3 16 O 0.48648977791220 0.17912394490507 0.73388058969013 15.999 > 4 17 O 0.82087605509493 0.30736583300713 0.73388058969013 15.999 > 5 18 O 0.69263416699287 0.51351022208780 0.73388058969013 15.999 > 6 19 O 0.15420938842826 0.18017688875447 0.90054725635680 15.999 > 7 20 O 0.81982311124553 0.97403249967379 0.90054725635680 15.999 > 8 21 O 0.02596750032621 0.84579061157174 0.90054725635680 15.999 > 9 22 O 0.84684355542113 0.48754272176159 0.93278607697653 15.999 > 10 23 O 0.64069916634046 0.15315644457887 0.93278607697653 15.999 > 11 24 O 0.51245727823841 0.35930083365954 0.93278607697653 15.999 > 12 25 O 0.84579061157174 0.81982311124553 0.09945274364320 15.999 > 1 26 O 0.18017688875447 0.02596750032621 0.09945274364320 15.999 > 2 27 O 0.97403249967379 0.15420938842826 0.09945274364320 15.999 > 3 28 O 0.15315644457887 0.51245727823841 0.06721392302347 15.999 > 4 29 O 0.48754272176159 0.64069916634046 0.06721392302347 15.999 > 5 30 O 0.35930083365954 0.84684355542113 0.06721392302347 15.999 > 6 31 O 0.82087605509493 0.51351022208780 0.23388058969013 15.999 > 7 32 O 0.48648977791220 0.30736583300713 0.23388058969013 15.999 > 8 33 O 0.69263416699287 0.17912394490507 0.23388058969013 15.999 > 9 34 O 0.51351022208780 0.82087605509493 0.26611941030987 15.999 > 10 35 O 0.30736583300713 0.48648977791220 0.26611941030987 15.999 > 11 36 O 0.17912394490507 0.69263416699287 0.26611941030987 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Sr 0.66666666666667 0.68463502089927 0.58333333333333 87.620 > 15 44 Sr 0.31536497910073 0.98203164576739 0.58333333333333 87.620 > 16 45 Sr 0.01796835423261 0.33333333333333 0.58333333333333 87.620 > 17 46 Sr 0.33333333333333 0.31536497910073 0.41666666666667 87.620 > 18 47 Sr 0.68463502089927 0.01796835423261 0.41666666666667 87.620 > 19 48 Sr 0.98203164576739 0.66666666666667 0.41666666666667 87.620 > 20 49 Sr 0.33333333333333 0.01796835423261 0.91666666666667 87.620 > 15 50 Sr 0.98203164576739 0.31536497910073 0.91666666666667 87.620 > 16 51 Sr 0.68463502089927 0.66666666666667 0.91666666666667 87.620 > 17 52 Sr 0.00000000000000 0.64869831243406 0.75000000000000 87.620 > 18 53 Sr 0.35130168756594 0.35130168756594 0.75000000000000 87.620 > 19 54 Sr 0.64869831243406 0.00000000000000 0.75000000000000 87.620 > 20 55 Sr 0.00000000000000 0.35130168756594 0.25000000000000 87.620 > 15 56 Sr 0.64869831243406 0.64869831243406 0.25000000000000 87.620 > 16 57 Sr 0.35130168756594 0.00000000000000 0.25000000000000 87.620 > 17 58 Sr 0.66666666666667 0.98203164576739 0.08333333333333 87.620 > 18 59 Sr 0.01796835423261 0.68463502089927 0.08333333333333 87.620 > 19 60 Sr 0.31536497910073 0.33333333333333 0.08333333333333 87.620 > 20 *61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 21 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 22 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 21 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 22 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 21 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.739991418977022 0.000000000000000 0.000000000000000 b -4.869995709488511 8.435080001476543 0.000000000000000 c 0.000000000000000 0.000000000000000 11.573450669999998 Atomic positions (fractional): *1 O 0.51245727823841 0.15315644457887 0.43278607697653 15.999 > 1 2 O 0.84684355542113 0.35930083365954 0.43278607697653 15.999 > 2 3 O 0.64069916634046 0.48754272176159 0.43278607697653 15.999 > 3 4 O 0.81982311124553 0.84579061157174 0.40054725635680 15.999 > 4 5 O 0.15420938842826 0.97403249967379 0.40054725635680 15.999 > 5 6 O 0.02596750032621 0.18017688875447 0.40054725635680 15.999 > 6 7 O 0.48754272176159 0.84684355542113 0.56721392302347 15.999 > 7 8 O 0.15315644457887 0.64069916634046 0.56721392302347 15.999 > 8 9 O 0.35930083365954 0.51245727823841 0.56721392302347 15.999 > 9 10 O 0.18017688875447 0.15420938842826 0.59945274364320 15.999 > 10 11 O 0.97403249967379 0.81982311124553 0.59945274364320 15.999 > 11 12 O 0.84579061157174 0.02596750032621 0.59945274364320 15.999 > 12 13 O 0.17912394490507 0.48648977791220 0.76611941030987 15.999 > 1 14 O 0.51351022208780 0.69263416699287 0.76611941030987 15.999 > 2 15 O 0.30736583300713 0.82087605509493 0.76611941030987 15.999 > 3 16 O 0.48648977791220 0.17912394490507 0.73388058969013 15.999 > 4 17 O 0.82087605509493 0.30736583300713 0.73388058969013 15.999 > 5 18 O 0.69263416699287 0.51351022208780 0.73388058969013 15.999 > 6 19 O 0.15420938842826 0.18017688875447 0.90054725635680 15.999 > 7 20 O 0.81982311124553 0.97403249967379 0.90054725635680 15.999 > 8 21 O 0.02596750032621 0.84579061157174 0.90054725635680 15.999 > 9 22 O 0.84684355542113 0.48754272176159 0.93278607697653 15.999 > 10 23 O 0.64069916634046 0.15315644457887 0.93278607697653 15.999 > 11 24 O 0.51245727823841 0.35930083365954 0.93278607697653 15.999 > 12 25 O 0.84579061157174 0.81982311124553 0.09945274364320 15.999 > 1 26 O 0.18017688875447 0.02596750032621 0.09945274364320 15.999 > 2 27 O 0.97403249967379 0.15420938842826 0.09945274364320 15.999 > 3 28 O 0.15315644457887 0.51245727823841 0.06721392302347 15.999 > 4 29 O 0.48754272176159 0.64069916634046 0.06721392302347 15.999 > 5 30 O 0.35930083365954 0.84684355542113 0.06721392302347 15.999 > 6 31 O 0.82087605509493 0.51351022208780 0.23388058969013 15.999 > 7 32 O 0.48648977791220 0.30736583300713 0.23388058969013 15.999 > 8 33 O 0.69263416699287 0.17912394490507 0.23388058969013 15.999 > 9 34 O 0.51351022208780 0.82087605509493 0.26611941030987 15.999 > 10 35 O 0.30736583300713 0.48648977791220 0.26611941030987 15.999 > 11 36 O 0.17912394490507 0.69263416699287 0.26611941030987 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Sr 0.66666666666667 0.68463502089927 0.58333333333333 87.620 > 15 44 Sr 0.31536497910073 0.98203164576739 0.58333333333333 87.620 > 16 45 Sr 0.01796835423261 0.33333333333333 0.58333333333333 87.620 > 17 46 Sr 0.33333333333333 0.31536497910073 0.41666666666667 87.620 > 18 47 Sr 0.68463502089927 0.01796835423261 0.41666666666667 87.620 > 19 48 Sr 0.98203164576739 0.66666666666667 0.41666666666667 87.620 > 20 49 Sr 0.33333333333333 0.01796835423261 0.91666666666667 87.620 > 15 50 Sr 0.98203164576739 0.31536497910073 0.91666666666667 87.620 > 16 51 Sr 0.68463502089927 0.66666666666667 0.91666666666667 87.620 > 17 52 Sr 0.00000000000000 0.64869831243406 0.75000000000000 87.620 > 18 53 Sr 0.35130168756594 0.35130168756594 0.75000000000000 87.620 > 19 54 Sr 0.64869831243406 0.00000000000000 0.75000000000000 87.620 > 20 55 Sr 0.00000000000000 0.35130168756594 0.25000000000000 87.620 > 15 56 Sr 0.64869831243406 0.64869831243406 0.25000000000000 87.620 > 16 57 Sr 0.35130168756594 0.00000000000000 0.25000000000000 87.620 > 17 58 Sr 0.66666666666667 0.98203164576739 0.08333333333333 87.620 > 18 59 Sr 0.01796835423261 0.68463502089927 0.08333333333333 87.620 > 19 60 Sr 0.31536497910073 0.33333333333333 0.08333333333333 87.620 > 20 *61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 21 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 22 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 21 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 22 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 21 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0388791 0.0000000 0.0000000 0.0000000 4.0388791 0.0000000 0.0000000 0.0000000 3.8615474 -------------------------- Born effective charges -------------------------- 1 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 2 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 3 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 4 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 5 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 6 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 7 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 8 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 9 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 10 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 11 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 12 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 13 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 14 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 15 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 16 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 17 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 18 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 19 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 20 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 21 Ta 6.2791378 0.0528388 -0.0000000 -0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 22 Ta 6.2791378 -0.0528388 -0.0000000 0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 100 / 240 - Time: 0.321 Solver_block: 200 / 240 - Time: 0.318 Solver_block: 240 / 240 - Time: 0.150 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.801 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 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 2026-01-08 00:13:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.869995709488515 2.811693333825511 3.857816889999995 b -4.869995709488506 2.811693333825511 3.857816889999995 c 0.000000000000005 -5.623386667651030 3.857816889999995 Atomic positions (fractional): 1 O 0.94524335521494 0.07348524331700 0.27962963239767 15.999 2 O 0.27962963239767 0.94524335521494 0.07348524331700 15.999 3 O 0.07348524331700 0.27962963239767 0.94524335521494 15.999 4 O 0.22037036760233 0.42651475668301 0.55475664478506 15.999 5 O 0.55475664478506 0.22037036760233 0.42651475668300 15.999 6 O 0.42651475668301 0.55475664478506 0.22037036760233 15.999 7 O 0.05475664478506 0.92651475668301 0.72037036760233 15.999 8 O 0.72037036760233 0.05475664478506 0.92651475668300 15.999 9 O 0.92651475668300 0.72037036760234 0.05475664478506 15.999 10 O 0.77962963239767 0.57348524331700 0.44524335521494 15.999 11 O 0.57348524331700 0.44524335521494 0.77962963239767 15.999 12 O 0.44524335521494 0.77962963239767 0.57348524331700 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Sr 0.25000000000000 0.60130168756594 0.89869831243406 87.620 16 Sr 0.89869831243406 0.25000000000000 0.60130168756594 87.620 17 Sr 0.60130168756594 0.89869831243406 0.25000000000000 87.620 18 Sr 0.75000000000000 0.39869831243406 0.10130168756594 87.620 19 Sr 0.10130168756594 0.75000000000000 0.39869831243406 87.620 20 Sr 0.39869831243406 0.10130168756594 0.75000000000000 87.620 21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.739991418977022 0.000000000000000 0.000000000000000 b -4.869995709488511 8.435080001476543 0.000000000000000 c 0.000000000000000 0.000000000000000 11.573450669999998 Atomic positions (fractional): 1 O 0.51245727823841 0.15315644457887 0.43278607697653 15.999 > 1 2 O 0.84684355542113 0.35930083365954 0.43278607697653 15.999 > 2 3 O 0.64069916634046 0.48754272176159 0.43278607697653 15.999 > 3 4 O 0.81982311124553 0.84579061157174 0.40054725635680 15.999 > 4 5 O 0.15420938842826 0.97403249967379 0.40054725635680 15.999 > 5 6 O 0.02596750032621 0.18017688875447 0.40054725635680 15.999 > 6 7 O 0.48754272176159 0.84684355542113 0.56721392302347 15.999 > 7 8 O 0.15315644457887 0.64069916634046 0.56721392302347 15.999 > 8 9 O 0.35930083365954 0.51245727823841 0.56721392302347 15.999 > 9 10 O 0.18017688875447 0.15420938842826 0.59945274364320 15.999 > 10 11 O 0.97403249967379 0.81982311124553 0.59945274364320 15.999 > 11 12 O 0.84579061157174 0.02596750032621 0.59945274364320 15.999 > 12 13 O 0.17912394490507 0.48648977791220 0.76611941030987 15.999 > 1 14 O 0.51351022208780 0.69263416699287 0.76611941030987 15.999 > 2 15 O 0.30736583300713 0.82087605509493 0.76611941030987 15.999 > 3 16 O 0.48648977791220 0.17912394490507 0.73388058969013 15.999 > 4 17 O 0.82087605509493 0.30736583300713 0.73388058969013 15.999 > 5 18 O 0.69263416699287 0.51351022208780 0.73388058969013 15.999 > 6 19 O 0.15420938842826 0.18017688875447 0.90054725635680 15.999 > 7 20 O 0.81982311124553 0.97403249967379 0.90054725635680 15.999 > 8 21 O 0.02596750032621 0.84579061157174 0.90054725635680 15.999 > 9 22 O 0.84684355542113 0.48754272176159 0.93278607697653 15.999 > 10 23 O 0.64069916634046 0.15315644457887 0.93278607697653 15.999 > 11 24 O 0.51245727823841 0.35930083365954 0.93278607697653 15.999 > 12 25 O 0.84579061157174 0.81982311124553 0.09945274364320 15.999 > 1 26 O 0.18017688875447 0.02596750032621 0.09945274364320 15.999 > 2 27 O 0.97403249967379 0.15420938842826 0.09945274364320 15.999 > 3 28 O 0.15315644457887 0.51245727823841 0.06721392302347 15.999 > 4 29 O 0.48754272176159 0.64069916634046 0.06721392302347 15.999 > 5 30 O 0.35930083365954 0.84684355542113 0.06721392302347 15.999 > 6 31 O 0.82087605509493 0.51351022208780 0.23388058969013 15.999 > 7 32 O 0.48648977791220 0.30736583300713 0.23388058969013 15.999 > 8 33 O 0.69263416699287 0.17912394490507 0.23388058969013 15.999 > 9 34 O 0.51351022208780 0.82087605509493 0.26611941030987 15.999 > 10 35 O 0.30736583300713 0.48648977791220 0.26611941030987 15.999 > 11 36 O 0.17912394490507 0.69263416699287 0.26611941030987 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Sr 0.66666666666667 0.68463502089927 0.58333333333333 87.620 > 43 44 Sr 0.31536497910073 0.98203164576739 0.58333333333333 87.620 > 44 45 Sr 0.01796835423261 0.33333333333333 0.58333333333333 87.620 > 45 46 Sr 0.33333333333333 0.31536497910073 0.41666666666667 87.620 > 46 47 Sr 0.68463502089927 0.01796835423261 0.41666666666667 87.620 > 47 48 Sr 0.98203164576739 0.66666666666667 0.41666666666667 87.620 > 48 49 Sr 0.33333333333333 0.01796835423261 0.91666666666667 87.620 > 43 50 Sr 0.98203164576739 0.31536497910073 0.91666666666667 87.620 > 44 51 Sr 0.68463502089927 0.66666666666667 0.91666666666667 87.620 > 45 52 Sr 0.00000000000000 0.64869831243406 0.75000000000000 87.620 > 46 53 Sr 0.35130168756594 0.35130168756594 0.75000000000000 87.620 > 47 54 Sr 0.64869831243406 0.00000000000000 0.75000000000000 87.620 > 48 55 Sr 0.00000000000000 0.35130168756594 0.25000000000000 87.620 > 43 56 Sr 0.64869831243406 0.64869831243406 0.25000000000000 87.620 > 44 57 Sr 0.35130168756594 0.00000000000000 0.25000000000000 87.620 > 45 58 Sr 0.66666666666667 0.98203164576739 0.08333333333333 87.620 > 46 59 Sr 0.01796835423261 0.68463502089927 0.08333333333333 87.620 > 47 60 Sr 0.31536497910073 0.33333333333333 0.08333333333333 87.620 > 48 61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 61 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 62 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 61 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 62 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 61 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0388791 0.0000000 0.0000000 0.0000000 4.0388791 0.0000000 0.0000000 0.0000000 3.8615474 -------------------------- Born effective charges -------------------------- 1 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 2 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 3 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 4 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 5 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 6 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 7 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 8 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 9 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 10 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 11 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 12 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 13 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 14 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 15 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 16 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 17 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 18 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 19 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 20 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 21 Ta 6.2791378 0.0528388 -0.0000000 -0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 22 Ta 6.2791378 -0.0528388 -0.0000000 0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.869995709488515 2.811693333825511 3.857816889999995 b -4.869995709488506 2.811693333825511 3.857816889999995 c 0.000000000000005 -5.623386667651030 3.857816889999995 Atomic positions (fractional): 1 O 0.94524335521494 0.07348524331700 0.27962963239767 15.999 2 O 0.27962963239767 0.94524335521494 0.07348524331700 15.999 3 O 0.07348524331700 0.27962963239767 0.94524335521494 15.999 4 O 0.22037036760233 0.42651475668301 0.55475664478506 15.999 5 O 0.55475664478506 0.22037036760233 0.42651475668300 15.999 6 O 0.42651475668301 0.55475664478506 0.22037036760233 15.999 7 O 0.05475664478506 0.92651475668301 0.72037036760233 15.999 8 O 0.72037036760233 0.05475664478506 0.92651475668300 15.999 9 O 0.92651475668300 0.72037036760234 0.05475664478506 15.999 10 O 0.77962963239767 0.57348524331700 0.44524335521494 15.999 11 O 0.57348524331700 0.44524335521494 0.77962963239767 15.999 12 O 0.44524335521494 0.77962963239767 0.57348524331700 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Sr 0.25000000000000 0.60130168756594 0.89869831243406 87.620 16 Sr 0.89869831243406 0.25000000000000 0.60130168756594 87.620 17 Sr 0.60130168756594 0.89869831243406 0.25000000000000 87.620 18 Sr 0.75000000000000 0.39869831243406 0.10130168756594 87.620 19 Sr 0.10130168756594 0.75000000000000 0.39869831243406 87.620 20 Sr 0.39869831243406 0.10130168756594 0.75000000000000 87.620 21 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 22 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.739991418977022 0.000000000000000 0.000000000000000 b -4.869995709488511 8.435080001476543 0.000000000000000 c 0.000000000000000 0.000000000000000 11.573450669999998 Atomic positions (fractional): 1 O 0.51245727823841 0.15315644457887 0.43278607697653 15.999 > 1 2 O 0.84684355542113 0.35930083365954 0.43278607697653 15.999 > 2 3 O 0.64069916634046 0.48754272176159 0.43278607697653 15.999 > 3 4 O 0.81982311124553 0.84579061157174 0.40054725635680 15.999 > 4 5 O 0.15420938842826 0.97403249967379 0.40054725635680 15.999 > 5 6 O 0.02596750032621 0.18017688875447 0.40054725635680 15.999 > 6 7 O 0.48754272176159 0.84684355542113 0.56721392302347 15.999 > 7 8 O 0.15315644457887 0.64069916634046 0.56721392302347 15.999 > 8 9 O 0.35930083365954 0.51245727823841 0.56721392302347 15.999 > 9 10 O 0.18017688875447 0.15420938842826 0.59945274364320 15.999 > 10 11 O 0.97403249967379 0.81982311124553 0.59945274364320 15.999 > 11 12 O 0.84579061157174 0.02596750032621 0.59945274364320 15.999 > 12 13 O 0.17912394490507 0.48648977791220 0.76611941030987 15.999 > 1 14 O 0.51351022208780 0.69263416699287 0.76611941030987 15.999 > 2 15 O 0.30736583300713 0.82087605509493 0.76611941030987 15.999 > 3 16 O 0.48648977791220 0.17912394490507 0.73388058969013 15.999 > 4 17 O 0.82087605509493 0.30736583300713 0.73388058969013 15.999 > 5 18 O 0.69263416699287 0.51351022208780 0.73388058969013 15.999 > 6 19 O 0.15420938842826 0.18017688875447 0.90054725635680 15.999 > 7 20 O 0.81982311124553 0.97403249967379 0.90054725635680 15.999 > 8 21 O 0.02596750032621 0.84579061157174 0.90054725635680 15.999 > 9 22 O 0.84684355542113 0.48754272176159 0.93278607697653 15.999 > 10 23 O 0.64069916634046 0.15315644457887 0.93278607697653 15.999 > 11 24 O 0.51245727823841 0.35930083365954 0.93278607697653 15.999 > 12 25 O 0.84579061157174 0.81982311124553 0.09945274364320 15.999 > 1 26 O 0.18017688875447 0.02596750032621 0.09945274364320 15.999 > 2 27 O 0.97403249967379 0.15420938842826 0.09945274364320 15.999 > 3 28 O 0.15315644457887 0.51245727823841 0.06721392302347 15.999 > 4 29 O 0.48754272176159 0.64069916634046 0.06721392302347 15.999 > 5 30 O 0.35930083365954 0.84684355542113 0.06721392302347 15.999 > 6 31 O 0.82087605509493 0.51351022208780 0.23388058969013 15.999 > 7 32 O 0.48648977791220 0.30736583300713 0.23388058969013 15.999 > 8 33 O 0.69263416699287 0.17912394490507 0.23388058969013 15.999 > 9 34 O 0.51351022208780 0.82087605509493 0.26611941030987 15.999 > 10 35 O 0.30736583300713 0.48648977791220 0.26611941030987 15.999 > 11 36 O 0.17912394490507 0.69263416699287 0.26611941030987 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Sr 0.66666666666667 0.68463502089927 0.58333333333333 87.620 > 43 44 Sr 0.31536497910073 0.98203164576739 0.58333333333333 87.620 > 44 45 Sr 0.01796835423261 0.33333333333333 0.58333333333333 87.620 > 45 46 Sr 0.33333333333333 0.31536497910073 0.41666666666667 87.620 > 46 47 Sr 0.68463502089927 0.01796835423261 0.41666666666667 87.620 > 47 48 Sr 0.98203164576739 0.66666666666667 0.41666666666667 87.620 > 48 49 Sr 0.33333333333333 0.01796835423261 0.91666666666667 87.620 > 43 50 Sr 0.98203164576739 0.31536497910073 0.91666666666667 87.620 > 44 51 Sr 0.68463502089927 0.66666666666667 0.91666666666667 87.620 > 45 52 Sr 0.00000000000000 0.64869831243406 0.75000000000000 87.620 > 46 53 Sr 0.35130168756594 0.35130168756594 0.75000000000000 87.620 > 47 54 Sr 0.64869831243406 0.00000000000000 0.75000000000000 87.620 > 48 55 Sr 0.00000000000000 0.35130168756594 0.25000000000000 87.620 > 43 56 Sr 0.64869831243406 0.64869831243406 0.25000000000000 87.620 > 44 57 Sr 0.35130168756594 0.00000000000000 0.25000000000000 87.620 > 45 58 Sr 0.66666666666667 0.98203164576739 0.08333333333333 87.620 > 46 59 Sr 0.01796835423261 0.68463502089927 0.08333333333333 87.620 > 47 60 Sr 0.31536497910073 0.33333333333333 0.08333333333333 87.620 > 48 61 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 61 62 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 62 63 Ta 0.66666666666667 0.33333333333333 0.33333333333333 180.948 > 61 64 Ta 0.66666666666667 0.33333333333333 0.83333333333333 180.948 > 62 65 Ta 0.33333333333333 0.66666666666667 0.66666666666667 180.948 > 61 66 Ta 0.33333333333333 0.66666666666667 0.16666666666667 180.948 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0388791 0.0000000 0.0000000 0.0000000 4.0388791 0.0000000 0.0000000 0.0000000 3.8615474 -------------------------- Born effective charges -------------------------- 1 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 2 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 3 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 4 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 5 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 6 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 7 O -2.0899076 -0.4819915 0.4090062 -0.4052244 -2.8721480 0.9152062 0.3879306 0.9072085 -2.3550019 8 O -3.0607636 -0.1552996 -0.9970949 -0.0785325 -1.9012920 -0.1033934 -0.9796309 -0.1176464 -2.3550019 9 O -2.2924121 0.5221404 0.5880888 0.5989075 -2.6696435 -0.8118128 0.5917003 -0.7895620 -2.3550019 10 O -2.2924121 -0.5221404 -0.5880888 -0.5989075 -2.6696435 -0.8118128 -0.5917003 -0.7895620 -2.3550019 11 O -2.0899076 0.4819915 -0.4090062 0.4052244 -2.8721480 0.9152062 -0.3879306 0.9072085 -2.3550019 12 O -3.0607636 0.1552996 0.9970949 0.0785325 -1.9012920 -0.1033934 0.9796309 -0.1176464 -2.3550019 13 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 14 Na 0.8131383 0.0000000 -0.0000000 0.0000000 0.8131383 0.0000000 0.0000000 0.0000000 1.3169952 15 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 16 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 17 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 18 Sr 2.6654039 0.1168100 -0.3548513 0.1168100 2.5305233 -0.2048735 -0.3429886 -0.1980245 2.3766839 19 Sr 2.6654039 -0.1168100 0.3548513 -0.1168100 2.5305233 -0.2048735 0.3429886 -0.1980245 2.3766839 20 Sr 2.4630830 0.0000000 -0.0000000 0.0000000 2.7328442 0.4097470 0.0000000 0.3960491 2.3766839 21 Ta 6.2791378 0.0528388 -0.0000000 -0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 22 Ta 6.2791378 -0.0528388 -0.0000000 0.0528388 6.2791378 0.0000000 0.0000000 0.0000000 5.6829647 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 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 2.779 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.414 ( 0.000 0.000 0.000) 0.000 8.414 ( 0.000 0.000 0.000) 0.000 8.866 ( 0.000 0.000 0.000) 0.000 8.866 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.875 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.377 ( 0.000 0.000 0.000) 0.000 11.527 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 14.054 ( 0.000 0.000 0.000) 0.000 14.222 ( 0.000 0.000 0.000) 0.000 14.222 ( 0.000 0.000 0.000) 0.000 15.613 ( 0.000 0.000 0.000) 0.000 15.685 ( 0.000 0.000 0.000) 0.000 15.685 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 17.312 ( 0.000 0.000 0.000) 0.000 17.312 ( 0.000 0.000 0.000) 0.000 21.277 ( 0.000 0.000 0.000) 0.000 21.348 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 18.712 10.803 19.157) 28.877 0.619 ( 19.474 11.243 19.301) 29.634 1.127 ( 33.331 19.244 35.702) 52.496 2.766 ( -2.765 -1.597 -5.136) 6.047 2.831 ( 4.090 2.361 1.633) 4.997 2.884 ( 5.920 3.418 1.001) 6.909 3.223 ( -6.544 -3.778 -8.909) 11.682 3.270 ( -3.281 -1.894 -0.357) 3.806 3.316 ( -8.027 -4.635 -4.326) 10.229 3.442 ( 1.467 0.847 -1.435) 2.220 3.545 ( 4.090 2.361 1.603) 4.987 3.585 ( 3.494 2.017 4.936) 6.375 3.775 ( 0.598 0.345 7.602) 7.633 4.064 ( -2.042 -1.179 -3.654) 4.349 4.157 ( 2.434 1.405 -1.724) 3.297 4.399 ( -10.871 -6.277 -0.454) 12.562 4.410 ( -9.136 -5.275 -1.798) 10.702 4.664 ( -0.031 -0.018 5.980) 5.980 4.667 ( 5.063 2.923 -4.685) 7.492 4.798 ( 9.914 5.724 4.021) 12.133 4.978 ( -0.720 -0.416 -12.320) 12.348 5.100 ( 1.982 1.144 -1.555) 2.767 5.198 ( -0.348 -0.201 -1.087) 1.159 5.589 ( 1.134 0.655 3.574) 3.806 5.663 ( -2.356 -1.360 -9.381) 9.767 5.744 ( -1.833 -1.058 -6.622) 6.952 5.869 ( -2.650 -1.530 1.742) 3.521 5.910 ( -0.612 -0.353 2.030) 2.149 6.039 ( 9.112 5.261 -25.556) 27.637 6.264 ( 3.834 2.214 -14.839) 15.485 6.523 ( -2.287 -1.321 5.322) 5.941 6.528 ( -2.722 -1.571 2.734) 4.166 6.574 ( -1.201 -0.693 12.412) 12.490 6.803 ( 1.155 0.667 -4.122) 4.333 6.837 ( 5.899 3.406 -4.749) 8.303 7.702 ( 0.535 0.309 4.029) 4.076 7.789 ( 7.160 4.134 5.650) 10.015 8.075 ( -5.495 -3.173 2.300) 6.749 8.471 ( 1.228 0.709 -6.782) 6.929 8.484 ( 4.971 2.870 3.136) 6.541 8.902 ( 3.320 1.917 0.803) 3.917 9.038 ( 9.524 5.498 -7.162) 13.124 9.293 ( -0.139 -0.080 5.776) 5.778 9.848 ( 1.003 0.579 -4.777) 4.915 10.484 ( -11.520 -6.651 0.021) 13.302 10.709 ( -12.636 -7.296 2.651) 14.830 11.125 ( 4.089 2.361 -21.647) 22.156 11.300 ( -5.990 -3.459 6.330) 9.376 11.372 ( 4.309 2.488 -3.355) 6.001 11.772 ( 1.691 0.976 18.700) 18.802 11.940 ( -2.942 -1.699 -0.560) 3.443 12.003 ( 2.690 1.553 1.122) 3.302 12.174 ( 20.529 11.853 -30.596) 38.705 12.489 ( 1.378 0.796 -5.406) 5.636 14.270 ( 3.060 1.767 7.755) 8.522 14.310 ( 5.759 3.325 4.062) 7.792 14.911 ( -29.083 -16.791 45.854) 56.836 15.596 ( 1.036 0.598 -6.651) 6.758 15.598 ( -3.030 -1.750 -5.182) 6.253 16.192 ( -4.688 -2.706 -0.400) 5.428 16.313 ( 3.623 2.092 5.036) 6.547 17.265 ( -2.477 -1.430 -3.506) 4.525 17.439 ( 6.524 3.767 8.987) 11.727 18.905 ( 2.568 1.483 -14.191) 14.498 21.291 ( 0.552 0.319 1.337) 1.481 21.365 ( 1.292 0.746 0.231) 1.510 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 17.627 10.177 18.746) 27.671 1.235 ( 19.547 11.285 18.478) 29.170 2.139 ( 27.647 15.962 28.047) 42.495 2.583 ( -6.653 -3.841 -8.544) 11.490 2.855 ( -11.481 -6.629 -9.998) 16.605 2.990 ( 1.985 1.146 0.565) 2.361 3.001 ( 1.823 1.053 1.615) 2.654 3.142 ( -2.280 -1.316 -4.022) 4.807 3.289 ( 6.668 3.850 2.696) 8.158 3.471 ( 1.581 0.913 1.385) 2.292 3.643 ( 2.634 1.521 0.487) 3.080 3.728 ( 4.427 2.556 5.945) 7.841 3.840 ( -2.289 -1.322 4.616) 5.319 3.987 ( -2.059 -1.189 -4.141) 4.775 4.117 ( -3.956 -2.284 -6.296) 7.778 4.176 ( -8.658 -4.999 0.997) 10.047 4.210 ( -7.121 -4.111 -2.043) 8.473 4.674 ( 0.274 0.158 -8.602) 8.608 4.713 ( -1.996 -1.152 5.441) 5.909 4.765 ( -1.024 -0.591 -13.542) 13.593 5.058 ( 9.921 5.728 4.640) 12.359 5.106 ( 1.500 0.866 -2.872) 3.355 5.222 ( 6.024 3.478 -2.510) 7.395 5.463 ( -5.923 -3.420 -8.293) 10.750 5.576 ( -1.318 -0.761 -7.220) 7.379 5.723 ( 0.963 0.556 6.876) 6.966 5.782 ( -7.905 -4.564 -0.444) 9.139 5.895 ( -0.997 -0.576 -0.974) 1.508 5.906 ( -1.561 -0.901 -5.115) 5.424 6.155 ( 1.794 1.036 -12.046) 12.223 6.518 ( -1.140 -0.658 1.798) 2.228 6.524 ( -5.974 -3.449 9.208) 11.506 6.678 ( 0.956 0.552 2.896) 3.099 6.771 ( 0.575 0.332 -3.651) 3.711 6.996 ( 14.210 8.204 -1.222) 16.454 7.794 ( 1.765 1.019 6.730) 7.032 7.924 ( -11.826 -6.828 1.465) 13.734 8.032 ( 5.789 3.342 10.278) 12.261 8.383 ( 0.235 0.136 -8.491) 8.495 8.615 ( 2.548 1.471 1.659) 3.377 9.038 ( 9.348 5.397 2.849) 11.164 9.190 ( 9.806 5.661 1.111) 11.377 9.382 ( -0.447 -0.258 8.935) 8.949 9.792 ( 1.775 1.025 -8.267) 8.517 10.169 ( -13.936 -8.046 -9.185) 18.529 10.368 ( -17.648 -10.189 -5.760) 21.177 11.068 ( 8.663 5.002 -10.622) 14.591 11.262 ( -6.932 -4.002 7.934) 11.270 11.442 ( 5.750 3.320 -1.213) 6.750 11.850 ( -5.520 -3.187 -0.560) 6.399 11.960 ( 1.787 1.032 6.730) 7.039 12.128 ( 2.336 1.349 10.235) 10.584 12.179 ( 5.785 3.340 -10.797) 12.697 12.444 ( 3.873 2.236 -9.888) 10.852 14.470 ( 7.459 4.306 6.348) 10.700 14.504 ( 7.359 4.249 4.365) 9.554 14.910 ( -14.242 -8.222 23.001) 28.275 15.392 ( -4.202 -2.426 -12.429) 13.343 15.598 ( 4.614 2.664 -3.973) 6.646 16.058 ( -8.435 -4.870 -0.137) 9.740 16.486 ( 5.911 3.413 7.175) 9.903 17.133 ( -4.696 -2.712 -6.324) 8.331 17.745 ( 9.537 5.506 13.400) 17.345 18.725 ( -4.277 -2.469 -11.951) 12.931 21.328 ( 0.825 0.476 2.212) 2.409 21.392 ( 1.300 0.750 -0.355) 1.542 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 15.187 8.768 17.250) 24.599 1.829 ( 18.612 10.746 16.146) 26.880 2.223 ( -10.651 -6.149 -14.353) 18.901 2.393 ( -17.837 -10.298 -13.344) 24.541 2.852 ( 8.600 4.965 11.176) 14.950 2.964 ( 0.308 0.178 -6.378) 6.388 3.087 ( 9.125 5.268 7.714) 13.059 3.226 ( 3.665 2.116 5.860) 7.229 3.438 ( 0.773 0.446 -0.927) 1.287 3.541 ( -9.827 -5.674 -4.784) 12.315 3.641 ( 10.025 5.788 10.395) 15.558 3.825 ( -0.415 -0.239 -3.042) 3.079 3.851 ( -1.764 -1.018 -0.034) 2.037 3.936 ( -4.276 -2.469 -6.971) 8.543 3.952 ( 6.225 3.594 8.895) 11.436 4.088 ( -3.287 -1.898 3.085) 4.891 4.115 ( -0.316 -0.182 -3.581) 3.599 4.333 ( -12.844 -7.416 -15.814) 21.681 4.728 ( -3.493 -2.017 6.021) 7.247 4.729 ( 4.281 2.472 -6.523) 8.184 5.131 ( 3.496 2.019 0.173) 4.041 5.239 ( -1.942 -1.121 -1.639) 2.778 5.295 ( 2.228 1.286 1.190) 2.834 5.343 ( 7.022 4.054 -2.610) 8.518 5.478 ( 2.076 1.199 -6.910) 7.314 5.591 ( -11.304 -6.526 2.089) 13.218 5.816 ( -2.020 -1.167 6.065) 6.498 5.843 ( -0.847 -0.489 -2.033) 2.256 5.902 ( 2.704 1.561 3.140) 4.428 6.030 ( -0.739 -0.427 -9.751) 9.788 6.521 ( 3.466 2.001 -5.235) 6.589 6.522 ( -6.961 -4.019 11.032) 13.650 6.712 ( 3.613 2.086 -3.630) 5.530 6.739 ( -2.167 -1.251 1.091) 2.730 7.310 ( 17.084 9.863 0.629) 19.736 7.645 ( -16.407 -9.472 0.573) 18.953 7.953 ( 4.931 2.847 6.179) 8.403 8.116 ( -6.003 -3.466 0.223) 6.936 8.401 ( 8.709 5.028 0.434) 10.066 8.578 ( -4.650 -2.685 -3.290) 6.297 9.341 ( 14.620 8.441 6.501) 18.090 9.421 ( 8.334 4.812 3.734) 10.323 9.479 ( -0.897 -0.518 7.805) 7.873 9.743 ( 6.083 3.512 -8.373) 10.929 9.753 ( -15.720 -9.076 -9.503) 20.489 9.957 ( -16.046 -9.264 -4.728) 19.122 11.140 ( 8.036 4.639 -5.818) 10.952 11.215 ( -7.099 -4.099 6.357) 10.373 11.565 ( 7.334 4.234 0.055) 8.468 11.715 ( -7.270 -4.197 -0.576) 8.414 12.057 ( 2.210 1.276 3.430) 4.275 12.134 ( -0.258 -0.149 -4.910) 4.920 12.289 ( -1.075 -0.621 12.532) 12.593 12.389 ( 3.876 2.238 -11.894) 12.708 14.658 ( 4.202 2.426 1.028) 4.960 14.660 ( 3.991 2.304 2.734) 5.358 14.954 ( -5.332 -3.078 17.669) 18.711 15.147 ( -2.999 -1.732 -14.806) 15.205 15.694 ( 9.055 5.228 -2.282) 10.702 15.873 ( -10.365 -5.984 0.714) 11.989 16.707 ( 6.743 3.893 8.008) 11.169 16.935 ( -6.260 -3.614 -7.861) 10.679 18.109 ( 9.606 5.546 14.161) 17.988 18.450 ( -7.773 -4.488 -13.091) 15.872 21.371 ( 0.547 0.316 2.272) 2.358 21.398 ( 0.343 0.198 -1.476) 1.529 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 13.285 25.083) 28.383 0.900 ( 0.000 13.741 24.812) 28.363 1.661 ( 0.000 25.602 46.949) 53.476 2.722 ( -0.000 -1.162 -3.985) 4.151 2.859 ( 0.000 5.823 0.470) 5.842 2.877 ( 0.000 4.781 0.434) 4.801 3.085 ( -0.000 -1.691 -13.467) 13.573 3.239 ( -0.000 -4.854 -2.997) 5.704 3.344 ( -0.000 -2.867 -2.440) 3.765 3.405 ( -0.000 2.491 -2.897) 3.821 3.556 ( 0.000 -0.974 3.645) 3.773 3.616 ( 0.000 2.611 3.620) 4.463 3.869 ( 0.000 -3.563 8.790) 9.485 4.069 ( -0.000 -1.539 -2.812) 3.206 4.069 ( -0.000 3.309 -3.529) 4.838 4.349 ( -0.000 -12.000 -3.240) 12.429 4.437 ( -0.000 -10.271 0.358) 10.278 4.617 ( -0.000 6.281 -5.341) 8.245 4.767 ( -0.000 1.449 -10.686) 10.784 4.770 ( 0.000 -1.701 7.743) 7.927 4.864 ( 0.000 11.065 -2.484) 11.340 5.058 ( -0.000 1.467 -4.390) 4.628 5.261 ( 0.000 2.124 1.983) 2.906 5.467 ( -0.000 9.523 -17.096) 19.569 5.636 ( 0.000 1.283 3.015) 3.276 5.636 ( -0.000 -3.928 -7.526) 8.490 5.684 ( -0.000 -0.227 -7.198) 7.201 5.901 ( -0.000 -1.461 -6.088) 6.261 5.910 ( 0.000 -2.445 1.307) 2.773 6.215 ( -0.000 10.074 -7.839) 12.764 6.515 ( -0.000 -5.743 -0.602) 5.775 6.622 ( 0.000 0.403 3.829) 3.850 6.693 ( 0.000 -6.222 7.814) 9.988 6.734 ( -0.000 0.826 -4.455) 4.531 6.821 ( 0.000 6.598 3.859) 7.644 7.810 ( 0.000 1.967 8.800) 9.017 7.844 ( 0.000 7.693 7.012) 10.409 8.147 ( 0.000 -4.965 5.431) 7.358 8.359 ( -0.000 -2.822 -2.729) 3.925 8.540 ( 0.000 6.772 0.574) 6.796 8.896 ( 0.000 2.782 0.114) 2.784 8.994 ( 0.000 11.833 -1.005) 11.876 9.389 ( 0.000 -0.407 9.336) 9.345 9.768 ( -0.000 0.687 -7.933) 7.963 10.458 ( -0.000 -16.821 -6.607) 18.072 10.733 ( -0.000 -0.931 -28.940) 28.955 10.799 ( 0.000 0.815 7.409) 7.454 11.278 ( -0.000 -8.293 2.138) 8.564 11.562 ( 0.000 9.068 4.140) 9.968 11.801 ( -0.000 5.253 -8.125) 9.675 11.958 ( 0.000 -0.442 9.511) 9.521 11.979 ( -0.000 6.008 -4.940) 7.778 12.086 ( 0.000 6.336 10.666) 12.406 12.434 ( -0.000 -1.378 -4.907) 5.097 14.343 ( 0.000 4.748 4.437) 6.498 14.367 ( 0.000 4.690 7.929) 9.213 15.261 ( 0.000 -21.642 11.093) 24.319 15.461 ( -0.000 -5.974 -6.037) 8.493 15.606 ( -0.000 6.375 -7.288) 9.683 16.305 ( 0.000 -2.517 7.156) 7.586 16.334 ( 0.000 1.843 2.074) 2.775 17.310 ( 0.000 -4.460 2.768) 5.249 17.428 ( 0.000 -1.625 9.883) 10.016 18.734 ( -0.000 4.543 -13.310) 14.064 21.315 ( 0.000 0.590 2.389) 2.461 21.369 ( 0.000 1.303 0.427) 1.371 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 8.965 11.480 22.519) 26.819 1.378 ( 10.037 12.469 20.927) 26.347 2.447 ( 2.878 16.532 29.410) 33.860 2.583 ( -5.077 -0.824 -0.690) 5.189 2.827 ( -8.537 0.343 -14.107) 16.492 2.950 ( 2.326 2.301 -0.192) 3.277 3.003 ( 5.367 5.984 0.919) 8.091 3.154 ( -2.483 2.064 -2.137) 3.872 3.264 ( 2.072 0.473 2.066) 2.964 3.451 ( 4.355 0.374 0.065) 4.371 3.613 ( 3.001 -0.318 1.243) 3.264 3.708 ( 5.733 1.424 -0.270) 5.913 3.905 ( 0.192 -4.396 2.662) 5.142 3.990 ( -3.834 -0.138 1.341) 4.064 4.051 ( -1.926 -4.222 -5.857) 7.473 4.149 ( -7.565 -12.517 -1.360) 14.689 4.334 ( -5.243 -2.494 1.557) 6.011 4.586 ( -2.879 2.161 -13.745) 14.209 4.604 ( 2.916 2.083 -6.225) 7.183 4.832 ( -3.001 -0.869 7.790) 8.393 5.023 ( 3.883 2.010 -4.128) 6.013 5.058 ( 6.448 9.858 2.025) 11.952 5.206 ( -3.930 3.647 -2.173) 5.785 5.413 ( -1.565 -1.192 -6.759) 7.039 5.485 ( -1.149 -3.759 -5.971) 7.149 5.636 ( 10.343 1.004 -11.418) 15.438 5.760 ( 4.918 -0.057 5.983) 7.745 5.801 ( -1.663 -4.148 -2.820) 5.284 5.886 ( -0.998 -2.170 -1.100) 2.630 6.152 ( -5.315 4.199 -5.556) 8.761 6.427 ( 1.416 -3.948 -7.846) 8.897 6.621 ( 3.857 3.596 -10.106) 11.399 6.695 ( -4.093 -3.665 7.480) 9.281 6.764 ( -0.987 -1.541 7.519) 7.739 6.991 ( 5.026 4.398 9.224) 11.388 7.901 ( -2.469 3.928 7.510) 8.827 8.074 ( -7.920 -7.203 4.756) 11.714 8.100 ( 6.542 5.120 8.841) 12.131 8.278 ( -1.368 -5.517 -5.295) 7.768 8.611 ( 1.572 1.331 1.124) 2.347 8.978 ( 7.664 3.912 0.401) 8.614 9.164 ( 5.654 15.375 2.658) 16.596 9.498 ( -0.386 -0.708 8.722) 8.759 9.665 ( 0.737 1.231 -10.596) 10.693 10.165 ( -10.955 -13.982 -4.644) 18.360 10.329 ( -6.926 -1.093 -23.124) 24.163 10.953 ( 4.974 4.380 4.170) 7.830 11.287 ( 7.523 -8.040 1.061) 11.062 11.531 ( -12.029 3.988 4.490) 13.444 11.789 ( 1.760 -7.066 -2.238) 7.618 12.010 ( 4.176 5.532 -3.872) 7.940 12.063 ( 1.860 5.181 3.008) 6.273 12.295 ( 0.121 4.807 12.857) 13.727 12.344 ( -0.665 0.257 -7.234) 7.269 14.467 ( 5.411 5.138 1.071) 7.538 14.532 ( 2.466 6.471 6.154) 9.264 15.179 ( -4.881 -11.211 7.200) 14.190 15.348 ( -4.698 -5.614 -0.566) 7.343 15.537 ( -1.129 8.375 -7.252) 11.136 16.206 ( -11.775 -1.716 2.298) 12.119 16.503 ( 7.745 1.847 6.837) 10.495 17.169 ( -11.011 -4.699 0.370) 11.978 17.727 ( 16.102 -0.716 11.625) 19.873 18.573 ( -1.237 -1.508 -14.492) 14.622 21.356 ( 0.351 0.704 2.835) 2.942 21.386 ( 0.304 1.057 -0.172) 1.114 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 11.434 9.166 19.229) 24.176 1.892 ( 14.427 12.416 15.246) 24.388 2.227 ( -16.684 -3.986 -8.809) 19.284 2.404 ( -17.042 -3.634 -16.392) 23.923 2.857 ( 3.025 -0.582 -0.996) 3.237 3.021 ( -4.689 1.856 8.059) 9.507 3.136 ( 6.104 10.349 5.092) 13.049 3.253 ( 6.614 5.673 3.398) 9.353 3.410 ( 1.983 0.842 0.237) 2.168 3.573 ( -4.276 -3.054 -3.962) 6.581 3.677 ( 8.751 5.351 12.434) 16.119 3.753 ( 4.026 -4.094 -4.046) 7.024 3.817 ( -4.197 -7.618 -3.459) 9.360 3.875 ( -6.153 -4.236 -2.943) 8.029 3.986 ( 5.045 -2.268 4.265) 6.985 4.048 ( 4.177 2.865 1.821) 5.382 4.251 ( -9.988 3.215 0.837) 10.525 4.312 ( -12.119 -0.892 -10.981) 16.379 4.626 ( 4.107 -0.398 -2.054) 4.609 4.859 ( -4.268 -2.740 7.691) 9.213 5.063 ( 6.727 2.240 -2.753) 7.606 5.219 ( -1.033 -1.743 -1.849) 2.743 5.226 ( 8.109 4.662 -1.818) 9.528 5.337 ( 1.936 7.229 1.847) 7.708 5.414 ( -1.193 1.337 -2.947) 3.449 5.626 ( 3.417 -2.424 -7.563) 8.646 5.714 ( -0.305 -4.273 -1.791) 4.643 5.828 ( -1.274 -1.899 -2.081) 3.091 5.933 ( 6.284 -0.129 6.692) 9.181 6.027 ( -5.635 0.157 -2.244) 6.068 6.319 ( 5.113 -1.463 -12.713) 13.781 6.560 ( 2.736 1.801 -10.758) 11.246 6.711 ( -2.199 -3.852 6.876) 8.182 6.827 ( -3.297 1.349 7.781) 8.558 7.252 ( 9.584 5.267 8.215) 13.677 7.844 ( -16.359 -12.094 3.992) 20.732 7.983 ( 0.933 2.337 0.653) 2.600 8.114 ( -4.156 -3.385 -5.146) 7.430 8.373 ( 8.164 3.266 7.295) 11.425 8.595 ( -3.583 -2.728 0.916) 4.595 9.208 ( 16.820 3.622 1.365) 17.260 9.423 ( 4.082 8.602 0.895) 9.563 9.550 ( -1.075 -0.558 -0.016) 1.211 9.606 ( 5.711 11.398 -5.083) 13.724 9.807 ( -15.804 -10.305 -4.131) 19.314 9.989 ( -7.490 -1.589 -10.024) 12.614 11.093 ( 2.401 3.921 3.012) 5.497 11.378 ( 8.559 -4.665 1.179) 9.819 11.451 ( -7.203 -0.211 4.855) 8.688 11.686 ( -1.793 -10.985 -0.770) 11.157 12.063 ( 3.399 3.064 -3.612) 5.830 12.153 ( -1.605 4.426 3.973) 6.160 12.244 ( 0.769 3.427 -10.139) 10.730 12.479 ( -1.694 3.628 12.212) 12.851 14.565 ( 6.278 3.361 -6.437) 9.599 14.666 ( 1.833 6.967 0.362) 7.213 15.067 ( -6.836 -5.362 -3.629) 9.415 15.257 ( -8.998 -6.324 15.681) 19.154 15.605 ( 7.534 7.891 -1.552) 11.020 16.021 ( -12.538 -1.721 -0.497) 12.665 16.735 ( 7.613 2.488 8.140) 11.420 16.954 ( -10.951 -4.355 -1.610) 11.895 18.097 ( 15.667 0.115 8.096) 17.635 18.321 ( -4.487 -4.183 -13.330) 14.674 21.384 ( -0.306 0.349 -1.182) 1.270 21.401 ( 0.153 0.571 2.526) 2.595 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -20.860 -5.857 -9.852) 23.801 1.869 ( -21.650 -3.676 -15.684) 26.986 2.325 ( 9.421 6.227 16.515) 20.007 2.382 ( 16.172 12.888 9.307) 22.677 2.851 ( -2.244 -0.883 -1.979) 3.119 2.996 ( -6.964 -6.839 0.448) 9.771 3.207 ( -10.005 -2.730 -5.986) 11.975 3.240 ( -13.677 2.732 -2.972) 14.260 3.424 ( 3.694 0.139 1.645) 4.047 3.508 ( 8.154 7.177 2.198) 11.082 3.571 ( -3.414 -7.235 -7.988) 11.305 3.782 ( 5.500 -2.583 0.145) 6.078 3.830 ( 1.954 -4.334 1.332) 4.937 3.868 ( 4.123 -0.789 -1.182) 4.361 3.974 ( -4.743 0.200 -5.007) 6.900 4.034 ( -5.431 -2.638 -2.074) 6.384 4.238 ( -2.931 7.598 4.197) 9.162 4.434 ( 12.391 10.760 17.470) 23.969 4.646 ( 2.616 -0.538 -1.894) 3.274 4.855 ( -3.998 -4.481 6.845) 9.106 5.142 ( -1.642 -2.007 0.095) 2.595 5.202 ( 8.506 2.245 1.229) 8.883 5.355 ( -5.144 4.305 -0.784) 6.753 5.422 ( 11.645 3.623 -0.291) 12.199 5.448 ( -2.862 1.928 2.170) 4.077 5.548 ( 0.539 -3.200 0.556) 3.293 5.666 ( 2.549 -1.827 -5.091) 5.979 5.776 ( 2.501 -1.790 -4.443) 5.404 5.927 ( -3.215 -0.719 0.601) 3.349 6.139 ( 5.354 0.535 8.740) 10.263 6.262 ( 9.235 1.040 -12.187) 15.326 6.481 ( 2.449 1.863 -9.872) 10.341 6.712 ( -2.110 -5.878 4.325) 7.596 6.881 ( -4.983 4.523 6.661) 9.469 7.509 ( -13.866 -9.603 2.611) 17.067 7.550 ( 6.748 2.657 5.459) 9.078 7.874 ( -1.028 -5.180 -9.188) 10.597 8.084 ( -1.154 5.011 -2.209) 5.596 8.480 ( -2.056 -4.886 3.803) 6.524 8.598 ( 0.672 2.012 4.993) 5.425 9.364 ( 0.971 0.182 -7.922) 7.984 9.395 ( -2.879 -0.990 -9.696) 10.163 9.440 ( -16.161 -6.397 -4.210) 17.884 9.600 ( 20.406 1.035 2.658) 20.605 9.878 ( -3.251 -0.536 4.565) 5.630 9.944 ( 10.187 19.710 6.918) 23.240 11.152 ( 0.480 2.194 -0.989) 2.454 11.352 ( -8.632 -3.134 7.177) 11.655 11.546 ( 2.748 -5.715 1.202) 6.454 11.574 ( 6.689 -5.411 0.300) 8.608 12.036 ( -2.029 -1.095 -4.989) 5.496 12.135 ( 1.504 2.731 -8.724) 9.264 12.247 ( -1.332 5.394 3.227) 6.426 12.611 ( -4.495 1.918 12.958) 13.849 14.537 ( 3.086 0.828 -12.374) 12.780 14.698 ( -1.736 5.389 -3.974) 6.917 14.836 ( -9.648 -3.589 -5.509) 11.675 15.350 ( -2.619 -4.818 18.307) 19.111 15.803 ( 4.125 4.535 2.079) 6.473 15.824 ( -5.411 2.258 -1.752) 6.119 16.700 ( -8.824 -5.310 -4.354) 11.181 16.998 ( 4.388 4.583 10.080) 11.911 17.966 ( -5.118 -8.050 -16.595) 19.141 18.462 ( 12.394 2.132 8.749) 15.319 21.357 ( -0.977 -0.166 -1.661) 1.935 21.426 ( -0.748 0.184 1.581) 1.759 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -24.610 -4.747 -7.420) 26.139 1.322 ( -25.144 -3.368 -11.242) 27.748 2.308 ( -40.581 -8.740 -11.342) 43.033 2.655 ( 4.835 4.395 10.769) 12.596 2.817 ( 16.691 11.935 3.632) 20.839 2.933 ( 2.983 -4.617 -2.370) 5.986 3.031 ( -4.124 -0.397 -1.105) 4.288 3.187 ( -2.046 -1.447 1.179) 2.769 3.313 ( -6.098 -4.519 -2.882) 8.119 3.489 ( -1.298 3.058 1.257) 3.552 3.632 ( -0.251 -1.970 -1.794) 2.676 3.726 ( -3.263 1.384 -1.364) 3.797 3.821 ( -5.953 -2.266 -3.634) 7.333 3.953 ( 7.292 1.332 1.655) 7.595 3.982 ( 11.538 -1.541 -0.443) 11.649 4.068 ( 11.550 0.087 1.732) 11.680 4.291 ( -3.628 5.179 1.832) 6.583 4.654 ( 1.699 0.312 -1.631) 2.375 4.798 ( -0.153 1.918 7.960) 8.189 4.877 ( 3.243 -0.591 8.831) 9.427 5.109 ( -5.410 -0.464 -0.211) 5.434 5.185 ( -6.343 0.465 -0.438) 6.375 5.332 ( -8.381 -2.546 1.016) 8.818 5.475 ( 8.303 4.127 4.561) 10.333 5.576 ( 5.356 -1.120 -2.691) 6.098 5.655 ( 3.235 -1.515 1.912) 4.052 5.667 ( 12.182 3.627 0.998) 12.750 5.784 ( 8.135 -0.622 -4.799) 9.465 5.899 ( -2.356 -1.276 1.597) 3.119 6.277 ( 9.570 2.084 -4.713) 10.869 6.339 ( 6.272 -0.502 2.489) 6.766 6.456 ( 2.757 3.766 -2.117) 5.125 6.648 ( -4.399 -3.805 -0.439) 5.832 6.913 ( -5.652 4.265 4.582) 8.434 7.182 ( -16.637 -9.993 2.182) 19.530 7.727 ( 0.041 -1.671 -4.746) 5.031 7.810 ( 10.971 3.267 0.609) 11.463 8.015 ( -5.904 1.690 -4.092) 7.380 8.483 ( -1.907 -2.821 6.428) 7.274 8.622 ( -2.402 0.231 -1.441) 2.811 9.140 ( -13.416 -2.991 -1.452) 13.822 9.221 ( -4.199 -0.818 -5.643) 7.082 9.286 ( 0.323 -0.008 -5.354) 5.363 9.883 ( 0.075 -0.518 3.488) 3.528 10.008 ( 22.950 -0.425 4.401) 23.372 10.316 ( 9.154 14.454 3.065) 17.381 11.146 ( -1.485 0.066 1.909) 2.420 11.302 ( -0.325 -3.695 -0.115) 3.711 11.498 ( -5.872 -2.384 9.078) 11.071 11.729 ( 10.739 -0.045 -0.792) 10.768 11.871 ( -4.249 -1.985 -10.855) 11.825 12.080 ( -0.950 0.813 -3.620) 3.830 12.316 ( -0.041 2.643 3.687) 4.537 12.708 ( -6.792 0.395 14.914) 16.392 14.360 ( -2.167 -1.930 -15.613) 15.881 14.586 ( -11.713 0.239 -2.317) 11.942 14.651 ( -2.432 0.909 -7.069) 7.530 15.507 ( 1.724 -2.076 11.442) 11.756 15.680 ( -5.318 1.167 -1.469) 5.639 16.027 ( 7.604 4.928 3.471) 9.703 16.483 ( -8.040 -3.260 -3.965) 9.539 17.204 ( 1.899 4.708 8.626) 10.009 17.619 ( -5.733 -8.767 -13.668) 17.221 18.739 ( 10.899 1.441 5.577) 12.327 21.319 ( -1.220 -0.235 -1.176) 1.710 21.419 ( -1.893 -0.170 0.506) 1.967 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -27.456 0.000 0.000) 27.456 0.835 ( -27.645 0.000 0.000) 27.645 1.494 ( -49.360 0.000 0.000) 49.360 2.789 ( 0.252 -0.000 -0.000) 0.252 2.863 ( -1.623 0.000 0.000) 1.623 2.971 ( -7.832 0.000 0.000) 7.832 3.141 ( 9.672 -0.000 -0.000) 9.672 3.179 ( 13.021 -0.000 -0.000) 13.021 3.277 ( 0.977 -0.000 -0.000) 0.977 3.516 ( -1.868 0.000 0.000) 1.868 3.544 ( -3.428 0.000 0.000) 3.428 3.637 ( -8.114 0.000 0.000) 8.114 3.730 ( -0.701 0.000 0.000) 0.701 4.031 ( 4.630 -0.000 -0.000) 4.630 4.205 ( 15.386 -0.000 -0.000) 15.386 4.213 ( -1.488 0.000 0.000) 1.488 4.317 ( 8.707 -0.000 -0.000) 8.707 4.652 ( -1.065 0.000 0.000) 1.065 4.786 ( -4.983 0.000 0.000) 4.983 4.897 ( -11.252 0.000 0.000) 11.252 5.051 ( 2.314 -0.000 -0.000) 2.314 5.142 ( -3.993 0.000 0.000) 3.993 5.232 ( -3.388 0.000 0.000) 3.388 5.566 ( 0.529 -0.000 -0.000) 0.529 5.663 ( 7.278 -0.000 -0.000) 7.278 5.758 ( 6.159 -0.000 -0.000) 6.159 5.782 ( 3.368 -0.000 -0.000) 3.368 5.865 ( -1.410 0.000 0.000) 1.410 5.989 ( 19.424 -0.000 -0.000) 19.424 6.398 ( 8.989 -0.000 -0.000) 8.989 6.430 ( 5.303 -0.000 -0.000) 5.303 6.523 ( -7.658 0.000 0.000) 7.658 6.533 ( 1.501 -0.000 -0.000) 1.501 6.891 ( -4.612 0.000 0.000) 4.612 6.943 ( -10.358 0.000 0.000) 10.358 7.685 ( -0.311 0.000 0.000) 0.311 7.857 ( -7.970 0.000 0.000) 7.970 7.994 ( 6.876 -0.000 -0.000) 6.876 8.477 ( -3.042 0.000 0.000) 3.042 8.562 ( -2.425 0.000 0.000) 2.425 8.966 ( -7.730 0.000 0.000) 7.730 9.140 ( -2.396 0.000 0.000) 2.396 9.255 ( 0.159 -0.000 -0.000) 0.159 9.891 ( -1.003 0.000 0.000) 1.003 10.392 ( 22.879 -0.000 -0.000) 22.879 10.468 ( 2.937 -0.000 -0.000) 2.937 11.179 ( 1.721 -0.000 -0.000) 1.721 11.301 ( 3.974 -0.000 -0.000) 3.974 11.531 ( -5.161 0.000 0.000) 5.161 11.643 ( -6.478 0.000 0.000) 6.478 11.864 ( 7.270 -0.000 -0.000) 7.270 12.033 ( -2.740 0.000 0.000) 2.740 12.377 ( 3.061 -0.000 -0.000) 3.061 12.751 ( -6.045 0.000 0.000) 6.045 14.144 ( -5.451 0.000 0.000) 5.451 14.394 ( -10.892 0.000 0.000) 10.892 14.551 ( -3.909 0.000 0.000) 3.909 15.615 ( 3.631 -0.000 -0.000) 3.631 15.632 ( -1.820 0.000 0.000) 1.820 16.171 ( 5.096 -0.000 -0.000) 5.096 16.335 ( -6.030 0.000 0.000) 6.030 17.324 ( -0.707 0.000 0.000) 0.707 17.375 ( -3.851 0.000 0.000) 3.851 18.932 ( 8.676 -0.000 -0.000) 8.676 21.294 ( -1.031 0.000 0.000) 1.031 21.388 ( -2.252 0.000 0.000) 2.252 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 0.000 8.692 18.518) 20.456 1.665 ( 0.000 11.438 21.354) 24.224 2.589 ( -0.000 0.530 -4.017) 4.052 2.722 ( -0.000 2.493 -16.948) 17.130 2.779 ( 0.000 -1.783 2.756) 3.282 2.979 ( 0.000 9.869 -1.069) 9.927 3.105 ( 0.000 6.346 7.932) 10.158 3.277 ( -0.000 -0.259 -0.017) 0.260 3.296 ( 0.000 18.393 21.520) 28.309 3.362 ( -0.000 -3.090 -0.737) 3.177 3.608 ( 0.000 0.895 1.156) 1.462 3.639 ( -0.000 1.259 -4.824) 4.985 3.875 ( -0.000 -9.728 -8.784) 13.107 3.903 ( -0.000 -9.989 2.064) 10.200 3.962 ( -0.000 -2.335 -2.746) 3.604 4.296 ( -0.000 -9.755 4.023) 10.552 4.317 ( 0.000 -0.155 10.673) 10.674 4.467 ( -0.000 5.200 -10.051) 11.316 4.577 ( -0.000 5.682 -5.669) 8.027 4.919 ( -0.000 -0.024 -6.507) 6.507 4.934 ( 0.000 -1.547 5.731) 5.936 5.129 ( 0.000 9.742 1.694) 9.888 5.237 ( -0.000 0.202 -6.352) 6.356 5.363 ( 0.000 3.502 2.294) 4.187 5.402 ( -0.000 -4.224 -4.147) 5.919 5.470 ( -0.000 3.055 -6.801) 7.456 5.723 ( -0.000 -3.479 -4.147) 5.414 5.775 ( 0.000 0.076 4.047) 4.048 5.871 ( -0.000 -3.765 0.659) 3.822 6.149 ( -0.000 1.539 -5.489) 5.700 6.269 ( -0.000 -4.104 -11.165) 11.896 6.465 ( -0.000 4.537 -13.153) 13.914 6.763 ( 0.000 -5.139 6.965) 8.656 6.934 ( 0.000 1.719 12.353) 12.472 7.058 ( 0.000 1.411 6.389) 6.543 8.033 ( -0.000 0.491 -3.485) 3.519 8.104 ( -0.000 -10.969 4.377) 11.810 8.139 ( 0.000 8.747 1.838) 8.938 8.225 ( 0.000 -8.608 5.392) 10.157 8.630 ( 0.000 -0.516 3.100) 3.142 8.940 ( 0.000 3.520 -1.075) 3.681 9.333 ( 0.000 16.970 6.127) 18.042 9.544 ( -0.000 4.688 -9.783) 10.849 9.566 ( 0.000 -0.625 1.237) 1.386 10.099 ( -0.000 -0.130 -16.284) 16.285 10.121 ( -0.000 -9.917 -1.571) 10.041 11.005 ( 0.000 6.716 0.613) 6.744 11.172 ( -0.000 -12.224 3.793) 12.799 11.696 ( -0.000 -10.381 4.116) 11.167 11.715 ( 0.000 4.458 -0.218) 4.463 11.932 ( -0.000 4.569 -5.288) 6.988 12.168 ( 0.000 4.714 5.905) 7.556 12.254 ( -0.000 0.785 -8.591) 8.627 12.499 ( 0.000 6.099 11.807) 13.290 14.447 ( -0.000 4.037 -3.904) 5.616 14.643 ( 0.000 7.497 3.050) 8.093 15.207 ( 0.000 -6.924 5.981) 9.149 15.351 ( 0.000 -3.318 3.941) 5.152 15.540 ( -0.000 5.237 -4.107) 6.656 16.306 ( -0.000 2.165 -7.285) 7.600 16.535 ( 0.000 0.596 13.369) 13.382 17.287 ( 0.000 -7.795 3.735) 8.643 17.675 ( 0.000 -0.727 9.005) 9.034 18.388 ( -0.000 -2.527 -14.317) 14.538 21.389 ( -0.000 0.656 -0.567) 0.867 21.396 ( 0.000 0.754 2.822) 2.921 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 8.693 6.040 11.832) 15.876 2.045 ( 5.213 10.130 17.239) 20.664 2.395 ( -15.348 1.901 -9.208) 17.999 2.442 ( -15.154 -0.535 -7.617) 16.969 2.781 ( 4.237 -0.862 -2.891) 5.201 3.119 ( 4.499 6.089 0.434) 7.583 3.192 ( 1.063 3.466 2.460) 4.381 3.242 ( 1.504 4.036 -0.244) 4.314 3.375 ( 4.017 -1.071 -1.399) 4.386 3.526 ( -3.451 -4.884 -3.992) 7.190 3.597 ( 2.421 -2.987 -7.638) 8.551 3.675 ( 3.802 -7.222 -4.262) 9.207 3.804 ( 0.038 0.879 8.282) 8.329 3.903 ( 2.694 -3.757 -1.155) 4.765 4.022 ( 2.132 6.326 15.844) 17.193 4.152 ( -9.123 2.756 6.982) 11.814 4.381 ( -8.084 3.128 -4.953) 9.984 4.442 ( -7.450 2.606 3.622) 8.684 4.537 ( 4.147 -1.219 -1.220) 4.491 4.911 ( 5.857 -0.045 -3.074) 6.615 4.949 ( -0.059 -2.080 0.751) 2.212 5.168 ( 2.183 2.296 -0.959) 3.311 5.221 ( 0.387 1.066 -0.554) 1.262 5.342 ( 2.166 0.479 -0.475) 2.269 5.443 ( -0.011 3.790 1.741) 4.171 5.504 ( 3.052 6.974 -0.728) 7.647 5.658 ( 1.195 -4.058 -2.879) 5.117 5.816 ( -1.944 -2.467 -1.382) 3.431 5.876 ( 6.279 -2.597 2.886) 7.383 6.067 ( -2.838 -0.326 -4.468) 5.304 6.091 ( 1.694 -4.558 -10.027) 11.144 6.376 ( 3.407 4.182 -12.129) 13.274 6.789 ( -1.993 -4.156 5.854) 7.450 7.025 ( -5.547 3.549 8.411) 10.683 7.241 ( 8.958 1.585 7.308) 11.669 7.893 ( -1.024 -5.912 -9.397) 11.150 7.958 ( -8.792 -15.113 1.594) 17.557 8.159 ( -2.896 5.327 -1.613) 6.275 8.354 ( 6.235 -0.596 6.387) 8.946 8.664 ( -1.765 -0.931 5.407) 5.763 9.025 ( 9.874 2.780 -1.361) 10.348 9.366 ( 0.223 -0.050 -8.133) 8.137 9.497 ( -0.972 0.834 -10.034) 10.115 9.718 ( 4.227 22.478 8.376) 24.358 9.930 ( -12.362 -6.220 -0.466) 13.847 9.984 ( -3.456 -0.155 -0.887) 3.572 11.094 ( 4.441 -1.396 -0.112) 4.657 11.147 ( 9.546 -7.810 -1.166) 12.388 11.643 ( -7.671 -1.650 -0.833) 7.890 11.676 ( -4.484 -5.926 9.224) 11.845 11.969 ( 5.429 2.841 -3.614) 7.114 12.145 ( -1.208 2.157 -9.740) 10.049 12.269 ( -0.224 4.374 4.186) 6.058 12.681 ( -0.807 5.705 10.222) 11.735 14.433 ( 2.934 2.257 -6.732) 7.683 14.708 ( -0.194 6.269 -1.605) 6.474 15.139 ( -9.856 -2.721 0.695) 10.249 15.444 ( 4.278 -3.207 8.961) 10.435 15.578 ( 1.011 2.266 5.842) 6.347 16.138 ( -8.783 2.414 -9.095) 12.872 16.775 ( 4.368 2.055 13.337) 14.184 17.128 ( -13.666 -4.516 3.008) 14.704 17.860 ( 13.697 -3.921 -5.750) 15.364 18.221 ( 0.732 -1.726 -4.111) 4.519 21.378 ( -0.421 0.043 -1.101) 1.179 21.434 ( 0.034 0.594 2.160) 2.241 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -20.111 -1.222 -5.953) 21.009 2.016 ( -20.307 -1.141 -6.589) 21.380 2.349 ( 11.991 8.803 5.028) 15.702 2.458 ( 6.653 4.730 14.849) 16.944 2.804 ( 3.225 0.871 -3.644) 4.944 3.105 ( -7.539 -2.218 3.081) 8.441 3.204 ( -4.431 -3.025 -3.255) 6.276 3.321 ( -2.847 -5.567 -7.624) 9.860 3.408 ( 7.545 5.603 0.438) 9.408 3.477 ( 7.484 6.044 0.906) 9.662 3.510 ( -0.803 -2.857 -1.783) 3.462 3.700 ( -6.509 -8.422 -1.252) 10.718 3.711 ( 5.655 -0.010 -2.307) 6.107 3.848 ( -1.196 -2.754 0.827) 3.114 4.017 ( -6.849 2.632 1.325) 7.456 4.132 ( -12.968 -2.668 -2.912) 13.556 4.406 ( -5.482 5.364 1.982) 7.921 4.569 ( 9.143 10.348 13.797) 19.520 4.579 ( 4.160 -1.176 1.307) 4.516 4.892 ( -0.777 -4.356 -0.006) 4.425 5.035 ( 11.431 1.402 -1.811) 11.658 5.225 ( -3.058 2.010 4.427) 5.744 5.293 ( 8.949 1.024 1.528) 9.136 5.404 ( 7.136 -1.076 -2.444) 7.620 5.466 ( -4.512 3.807 -0.588) 5.933 5.562 ( -3.313 2.944 1.893) 4.819 5.613 ( 2.168 -3.851 -1.100) 4.554 5.696 ( -4.083 -3.097 -3.867) 6.420 5.956 ( 4.337 1.273 -1.858) 4.887 6.012 ( 2.873 -0.846 -5.085) 5.901 6.079 ( 9.628 -3.253 0.389) 10.170 6.344 ( 4.157 3.642 -5.959) 8.127 6.774 ( -3.782 -2.843 3.226) 5.726 7.072 ( -4.706 3.960 5.464) 8.227 7.472 ( 9.853 2.371 4.143) 10.949 7.683 ( -14.234 -11.012 0.735) 18.012 7.722 ( 0.029 -5.362 -7.519) 9.235 8.133 ( -2.477 3.943 -2.596) 5.331 8.478 ( 3.390 -2.245 3.894) 5.630 8.693 ( -2.670 0.467 3.944) 4.785 9.209 ( 12.908 0.831 -4.074) 13.561 9.278 ( 0.320 -0.223 -5.549) 5.563 9.389 ( 4.021 1.220 -5.110) 6.615 9.642 ( -18.520 -3.150 -0.496) 18.792 9.960 ( -2.375 0.313 2.375) 3.373 10.084 ( 6.106 16.411 7.884) 19.203 11.066 ( 5.653 -8.266 -2.991) 10.452 11.321 ( 14.813 -0.765 -0.104) 14.833 11.485 ( -9.546 -1.855 -0.931) 9.769 11.689 ( -5.934 -2.917 10.916) 12.763 11.983 ( -1.881 -1.069 -5.832) 6.220 12.039 ( 2.300 3.481 -6.416) 7.653 12.333 ( -0.570 2.620 2.171) 3.450 12.817 ( -1.434 3.444 7.885) 8.723 14.392 ( 0.762 0.633 -6.777) 6.849 14.711 ( -1.334 3.251 -2.604) 4.374 14.945 ( -11.914 -0.588 -1.855) 12.072 15.567 ( -3.304 -6.485 15.222) 16.872 15.749 ( 9.253 3.041 3.639) 10.398 15.907 ( -8.872 4.044 -9.996) 13.964 16.791 ( -12.510 -4.270 1.114) 13.266 17.148 ( 1.379 6.434 12.816) 14.407 17.720 ( 0.675 -7.916 -17.296) 19.033 18.367 ( 12.348 0.633 4.426) 13.133 21.354 ( -0.960 -0.175 -0.940) 1.355 21.455 ( -0.518 0.263 1.063) 1.211 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -24.219 0.000 0.000) 24.219 1.622 ( -25.667 0.000 0.000) 25.667 2.644 ( 16.582 -0.000 -0.000) 16.582 2.731 ( 7.575 -0.000 -0.000) 7.575 2.781 ( 1.373 -0.000 -0.000) 1.373 2.795 ( -32.967 0.000 0.000) 32.967 3.076 ( -4.743 0.000 0.000) 4.743 3.221 ( -1.699 0.000 0.000) 1.699 3.357 ( -8.201 0.000 0.000) 8.201 3.531 ( 3.401 -0.000 -0.000) 3.401 3.605 ( 0.015 -0.000 -0.000) 0.015 3.746 ( 14.023 -0.000 -0.000) 14.023 3.802 ( 7.419 -0.000 -0.000) 7.419 3.810 ( -4.184 0.000 0.000) 4.184 3.948 ( -2.264 0.000 0.000) 2.264 3.965 ( -3.237 0.000 0.000) 3.237 4.384 ( -3.773 0.000 0.000) 3.773 4.612 ( 2.818 -0.000 -0.000) 2.818 4.857 ( 7.860 -0.000 -0.000) 7.860 4.860 ( -0.321 0.000 0.000) 0.321 5.181 ( 3.942 -0.000 -0.000) 3.942 5.233 ( -4.032 0.000 0.000) 4.032 5.390 ( 4.753 -0.000 -0.000) 4.753 5.409 ( 2.149 -0.000 -0.000) 2.149 5.504 ( -4.690 0.000 0.000) 4.690 5.515 ( 8.779 -0.000 -0.000) 8.779 5.630 ( 1.112 -0.000 -0.000) 1.112 5.655 ( 5.042 -0.000 -0.000) 5.042 5.960 ( -3.538 0.000 0.000) 3.538 6.079 ( 10.763 -0.000 -0.000) 10.763 6.209 ( 9.914 -0.000 -0.000) 9.914 6.416 ( 5.864 -0.000 -0.000) 5.864 6.712 ( -5.298 0.000 0.000) 5.298 7.052 ( -5.698 0.000 0.000) 5.698 7.397 ( -17.595 0.000 0.000) 17.595 7.664 ( 11.231 -0.000 -0.000) 11.231 7.665 ( 1.669 -0.000 -0.000) 1.669 8.084 ( -4.427 0.000 0.000) 4.427 8.520 ( 0.581 -0.000 -0.000) 0.581 8.669 ( -3.928 0.000 0.000) 3.928 9.213 ( -1.882 0.000 0.000) 1.882 9.247 ( 0.337 -0.000 -0.000) 0.337 9.350 ( -17.245 0.000 0.000) 17.245 9.634 ( 24.007 -0.000 -0.000) 24.007 9.947 ( -1.674 0.000 0.000) 1.674 10.306 ( 6.557 -0.000 -0.000) 6.557 11.113 ( 8.033 -0.000 -0.000) 8.033 11.316 ( -9.677 0.000 0.000) 9.677 11.537 ( 13.894 -0.000 -0.000) 13.894 11.689 ( -5.666 0.000 0.000) 5.666 11.841 ( -5.656 0.000 0.000) 5.656 12.057 ( 1.542 -0.000 -0.000) 1.542 12.350 ( -0.467 0.000 0.000) 0.467 12.868 ( -1.944 0.000 0.000) 1.944 14.311 ( -4.331 0.000 0.000) 4.331 14.668 ( -3.306 0.000 0.000) 3.306 14.756 ( -12.097 0.000 0.000) 12.097 15.588 ( -3.586 0.000 0.000) 3.586 15.745 ( -5.655 0.000 0.000) 5.655 15.940 ( 10.115 -0.000 -0.000) 10.115 16.587 ( -11.407 0.000 0.000) 11.407 17.336 ( 0.251 -0.000 -0.000) 0.251 17.491 ( -2.899 0.000 0.000) 2.899 18.594 ( 13.479 -0.000 -0.000) 13.479 21.330 ( -1.261 0.000 0.000) 1.261 21.448 ( -1.434 0.000 0.000) 1.434 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 0.000 1.959 5.908) 6.224 2.288 ( 0.000 9.876 13.205) 16.490 2.380 ( -0.000 1.092 -9.152) 9.217 2.631 ( -0.000 -5.569 -4.292) 7.031 2.647 ( 0.000 5.145 2.679) 5.801 3.097 ( 0.000 5.183 -1.327) 5.350 3.218 ( 0.000 1.698 0.575) 1.793 3.237 ( -0.000 -2.562 -2.203) 3.379 3.319 ( 0.000 5.322 -1.765) 5.607 3.400 ( -0.000 -11.687 -6.376) 13.313 3.533 ( -0.000 -1.850 -2.197) 2.872 3.546 ( -0.000 -1.079 -1.642) 1.965 3.818 ( -0.000 -1.623 -1.073) 1.946 3.851 ( -0.000 -3.613 0.378) 3.633 4.311 ( 0.000 0.437 14.315) 14.321 4.376 ( 0.000 8.556 7.339) 11.273 4.422 ( 0.000 3.374 -1.386) 3.648 4.490 ( 0.000 -1.892 2.211) 2.910 4.564 ( 0.000 5.349 0.663) 5.390 4.833 ( 0.000 0.345 0.001) 0.345 4.906 ( -0.000 -3.003 -3.295) 4.458 5.160 ( -0.000 1.393 -2.595) 2.945 5.173 ( 0.000 1.169 -0.271) 1.200 5.380 ( 0.000 -1.240 4.399) 4.570 5.503 ( 0.000 3.733 3.196) 4.914 5.565 ( 0.000 8.526 1.990) 8.755 5.582 ( -0.000 -2.985 -1.892) 3.534 5.795 ( -0.000 -1.482 -1.038) 1.810 5.817 ( -0.000 -5.626 0.263) 5.632 5.861 ( -0.000 -5.125 -13.091) 14.059 6.065 ( -0.000 -0.516 -1.268) 1.368 6.271 ( -0.000 3.951 -6.566) 7.663 6.836 ( 0.000 -2.219 3.447) 4.099 7.168 ( 0.000 0.224 1.740) 1.755 7.287 ( 0.000 4.961 10.349) 11.477 7.721 ( -0.000 -7.083 -9.384) 11.758 7.916 ( -0.000 -10.570 -0.072) 10.570 8.171 ( -0.000 2.538 -3.821) 4.587 8.380 ( 0.000 0.360 4.573) 4.587 8.736 ( 0.000 -0.212 4.147) 4.153 8.955 ( -0.000 1.198 -0.962) 1.537 9.273 ( -0.000 -0.267 -5.484) 5.490 9.394 ( -0.000 1.179 -7.682) 7.772 9.986 ( 0.000 18.907 8.780) 20.846 9.987 ( 0.000 -1.263 1.053) 1.644 10.036 ( 0.000 -1.723 1.380) 2.208 10.960 ( -0.000 -12.864 -3.935) 13.452 11.003 ( -0.000 -0.600 -1.421) 1.542 11.740 ( 0.000 -2.708 6.687) 7.215 11.748 ( 0.000 1.329 -0.576) 1.448 11.914 ( 0.000 -0.735 1.919) 2.055 12.056 ( -0.000 2.905 -9.588) 10.019 12.339 ( 0.000 2.160 2.287) 3.146 12.833 ( 0.000 4.111 6.120) 7.373 14.359 ( -0.000 1.059 -4.115) 4.249 14.729 ( -0.000 3.257 -1.677) 3.663 15.301 ( 0.000 -2.210 5.072) 5.533 15.336 ( -0.000 2.643 -3.900) 4.711 15.733 ( 0.000 -3.822 16.088) 16.536 16.071 ( -0.000 3.239 -14.652) 15.006 16.994 ( 0.000 4.963 19.397) 20.022 17.244 ( -0.000 -4.283 1.608) 4.575 17.566 ( -0.000 -4.795 -16.228) 16.922 18.179 ( 0.000 -0.359 0.905) 0.974 21.369 ( -0.000 -0.170 -0.820) 0.838 21.460 ( 0.000 0.360 1.224) 1.276 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 0.692 -0.000 -0.000) 0.692 2.210 ( -13.362 0.000 0.000) 13.362 2.403 ( -11.955 0.000 0.000) 11.955 2.503 ( 5.004 -0.000 -0.000) 5.004 2.724 ( 2.844 -0.000 -0.000) 2.844 3.173 ( 4.074 -0.000 -0.000) 4.074 3.220 ( -2.715 0.000 0.000) 2.715 3.260 ( -3.439 0.000 0.000) 3.439 3.287 ( 11.131 -0.000 -0.000) 11.131 3.392 ( 6.128 -0.000 -0.000) 6.128 3.454 ( -1.357 0.000 0.000) 1.357 3.608 ( 5.341 -0.000 -0.000) 5.341 3.786 ( -3.746 0.000 0.000) 3.746 3.838 ( 0.220 -0.000 -0.000) 0.220 4.249 ( -11.508 0.000 0.000) 11.508 4.289 ( -17.188 0.000 0.000) 17.188 4.499 ( -1.584 0.000 0.000) 1.584 4.501 ( 5.071 -0.000 -0.000) 5.071 4.657 ( 2.282 -0.000 -0.000) 2.282 4.858 ( -0.048 0.000 0.000) 0.048 4.892 ( 6.832 -0.000 -0.000) 6.832 5.195 ( 5.583 -0.000 -0.000) 5.583 5.234 ( 6.551 -0.000 -0.000) 6.551 5.391 ( -3.255 0.000 0.000) 3.255 5.519 ( -3.785 0.000 0.000) 3.785 5.534 ( 0.548 -0.000 -0.000) 0.548 5.662 ( 0.497 -0.000 -0.000) 0.497 5.704 ( -3.871 0.000 0.000) 3.871 5.814 ( 6.941 -0.000 -0.000) 6.941 5.871 ( 9.746 -0.000 -0.000) 9.746 6.040 ( -1.844 0.000 0.000) 1.844 6.270 ( 2.875 -0.000 -0.000) 2.875 6.831 ( -2.365 0.000 0.000) 2.365 7.171 ( -1.503 0.000 0.000) 1.503 7.427 ( 3.591 -0.000 -0.000) 3.591 7.612 ( 1.341 -0.000 -0.000) 1.341 7.807 ( -8.095 0.000 0.000) 8.095 8.151 ( -0.711 0.000 0.000) 0.711 8.442 ( 3.709 -0.000 -0.000) 3.709 8.752 ( -1.461 0.000 0.000) 1.461 9.017 ( 8.690 -0.000 -0.000) 8.690 9.238 ( 0.182 -0.000 -0.000) 0.182 9.344 ( -0.679 0.000 0.000) 0.679 9.882 ( -14.366 0.000 0.000) 14.366 10.010 ( -2.206 0.000 0.000) 2.206 10.163 ( 2.625 -0.000 -0.000) 2.625 10.898 ( 5.030 -0.000 -0.000) 5.030 11.099 ( 12.909 -0.000 -0.000) 12.909 11.632 ( -10.196 0.000 0.000) 10.196 11.812 ( -0.531 0.000 0.000) 0.531 11.965 ( 3.286 -0.000 -0.000) 3.286 11.969 ( -2.536 0.000 0.000) 2.536 12.362 ( -0.117 0.000 0.000) 0.117 12.890 ( -0.095 0.000 0.000) 0.095 14.345 ( 0.857 -0.000 -0.000) 0.857 14.726 ( -0.776 0.000 0.000) 0.776 15.119 ( -13.473 0.000 0.000) 13.473 15.526 ( 12.944 -0.000 -0.000) 12.944 15.844 ( -5.338 0.000 0.000) 5.338 15.898 ( -3.338 0.000 0.000) 3.338 17.012 ( -16.806 0.000 0.000) 16.806 17.309 ( 1.074 -0.000 -0.000) 1.074 17.438 ( 8.651 -0.000 -0.000) 8.651 18.245 ( 7.513 -0.000 -0.000) 7.513 21.358 ( -0.553 0.000 0.000) 0.553 21.468 ( -0.138 0.000 0.000) 0.138 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -0.000 30.187) 30.187 1.150 ( 0.000 -0.000 30.187) 30.187 2.074 ( 0.000 -0.000 51.011) 51.011 2.747 ( 0.000 -0.000 -1.333) 1.333 2.747 ( -0.000 0.000 -1.333) 1.333 2.835 ( -0.000 0.000 -0.859) 0.859 2.891 ( -0.000 0.000 -18.253) 18.253 3.300 ( -0.000 0.000 -4.671) 4.671 3.300 ( -0.000 0.000 -4.671) 4.671 3.346 ( 0.000 -0.000 2.309) 2.309 3.604 ( 0.000 -0.000 0.364) 0.364 3.604 ( -0.000 -0.000 0.364) 0.364 4.014 ( 0.000 0.000 -2.328) 2.328 4.014 ( -0.000 0.000 -2.328) 2.328 4.053 ( 0.000 -0.000 11.831) 11.831 4.443 ( -0.000 0.000 -4.299) 4.299 4.443 ( -0.000 0.000 -4.299) 4.299 4.542 ( -0.000 0.000 -20.270) 20.270 4.673 ( 0.000 -0.000 2.795) 2.795 4.673 ( 0.000 0.000 2.795) 2.795 4.908 ( 0.000 -0.000 5.204) 5.204 4.979 ( -0.000 0.000 -5.923) 5.923 5.225 ( 0.000 -0.000 -0.005) 0.005 5.225 ( -0.000 0.000 -0.005) 0.005 5.587 ( -0.000 0.000 -6.993) 6.993 5.587 ( -0.000 0.000 -6.993) 6.993 5.680 ( 0.000 -0.000 4.442) 4.442 5.917 ( -0.000 0.000 -2.316) 2.316 5.917 ( -0.000 0.000 -2.316) 2.316 5.984 ( -0.000 0.000 -7.388) 7.388 6.505 ( -0.000 0.000 -11.024) 11.024 6.505 ( -0.000 0.000 -11.024) 11.024 6.780 ( 0.000 -0.000 6.284) 6.284 6.780 ( 0.000 -0.000 6.284) 6.284 6.995 ( 0.000 -0.000 17.771) 17.771 7.877 ( 0.000 -0.000 7.332) 7.332 7.877 ( 0.000 -0.000 7.332) 7.332 8.306 ( 0.000 -0.000 9.842) 9.842 8.430 ( 0.000 -0.000 1.937) 1.937 8.430 ( 0.000 -0.000 1.937) 1.937 8.891 ( 0.000 -0.000 1.242) 1.242 8.891 ( 0.000 -0.000 1.242) 1.242 9.513 ( 0.000 -0.000 9.068) 9.068 9.650 ( -0.000 0.000 -10.252) 10.252 10.376 ( -0.000 0.000 -28.207) 28.207 10.659 ( 0.000 0.000 -3.870) 3.870 10.659 ( -0.000 0.000 -3.870) 3.870 11.471 ( 0.000 -0.000 4.012) 4.012 11.471 ( 0.000 -0.000 4.012) 4.012 11.687 ( 0.000 -0.000 2.375) 2.375 11.990 ( 0.000 -0.000 1.323) 1.323 11.990 ( 0.000 -0.000 1.323) 1.323 12.217 ( 0.000 -0.000 15.292) 15.292 12.377 ( -0.000 0.000 -7.374) 7.374 14.388 ( 0.000 -0.000 5.656) 5.656 14.388 ( 0.000 -0.000 5.656) 5.656 15.415 ( -0.000 0.000 -8.795) 8.795 15.465 ( 0.000 0.000 -2.990) 2.990 15.465 ( -0.000 0.000 -2.990) 2.990 16.372 ( 0.000 -0.000 2.535) 2.535 16.372 ( 0.000 -0.000 2.535) 2.535 17.512 ( 0.000 -0.000 8.627) 8.627 17.512 ( 0.000 -0.000 8.627) 8.627 18.512 ( -0.000 0.000 -12.549) 12.549 21.344 ( 0.000 -0.000 3.001) 3.001 21.368 ( 0.000 -0.000 0.824) 0.824 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 3.859 2.228 24.900) 25.296 1.597 ( 6.532 3.771 28.683) 29.658 2.551 ( -10.466 -6.042 -1.298) 12.154 2.635 ( -3.536 -2.042 -17.397) 17.870 2.729 ( 6.489 3.747 25.613) 26.687 2.882 ( 7.277 4.201 0.585) 8.423 2.956 ( 9.197 5.310 9.457) 14.220 3.109 ( -5.959 -3.440 -6.387) 9.389 3.289 ( 1.896 1.095 3.681) 4.282 3.436 ( 3.971 2.292 0.944) 4.681 3.597 ( 1.604 0.926 -2.354) 2.995 3.641 ( 5.133 2.963 -4.186) 7.256 3.968 ( -3.479 -2.009 -5.860) 7.105 3.980 ( -0.953 -0.550 2.788) 2.997 4.137 ( -3.611 -2.085 5.139) 6.618 4.294 ( -6.261 -3.615 -2.769) 7.742 4.341 ( -0.750 -0.433 -11.768) 11.800 4.389 ( -6.711 -3.874 -1.895) 7.977 4.574 ( 1.008 0.582 1.364) 1.793 4.922 ( 2.444 1.411 -6.155) 6.772 4.930 ( 4.862 2.807 4.908) 7.457 4.965 ( 5.355 3.092 5.653) 8.378 5.154 ( -2.397 -1.384 -1.435) 3.117 5.348 ( 4.493 2.594 -3.274) 6.134 5.469 ( 0.862 0.498 -8.407) 8.466 5.471 ( -3.498 -2.019 -4.646) 6.156 5.797 ( 5.134 2.964 4.165) 7.245 5.830 ( -2.006 -1.158 -2.769) 3.610 5.853 ( -0.575 -0.332 -3.792) 3.849 6.011 ( 4.245 2.451 -5.055) 7.041 6.321 ( -1.040 -0.600 -13.296) 13.351 6.421 ( 4.957 2.862 -12.934) 14.144 6.834 ( -3.874 -2.237 8.545) 9.645 6.849 ( -0.566 -0.327 5.173) 5.214 7.182 ( -1.499 -0.865 16.464) 16.555 7.920 ( -0.437 -0.252 3.335) 3.373 8.062 ( 7.991 4.613 1.570) 9.359 8.317 ( -10.579 -6.108 9.736) 15.621 8.358 ( -4.675 -2.699 4.237) 6.862 8.599 ( 4.579 2.644 3.541) 6.363 8.962 ( 7.110 4.105 0.549) 8.228 8.986 ( 6.268 3.619 5.329) 8.988 9.518 ( 0.244 0.141 -11.304) 11.307 9.577 ( -0.577 -0.333 0.415) 0.785 10.075 ( -1.016 -0.586 -16.702) 16.743 10.311 ( -16.583 -9.574 -4.679) 19.712 10.882 ( 11.856 6.845 0.550) 13.701 11.400 ( -4.020 -2.321 1.557) 4.896 11.560 ( -1.769 -1.021 4.067) 4.551 11.778 ( 4.627 2.671 0.671) 5.384 12.010 ( 1.563 0.902 1.970) 2.672 12.016 ( -0.409 -0.236 1.645) 1.711 12.255 ( -1.555 -0.898 -9.046) 9.222 12.405 ( 1.602 0.925 12.046) 12.187 14.456 ( 3.139 1.812 2.269) 4.276 14.485 ( 2.430 1.403 1.705) 3.284 15.306 ( -3.808 -2.199 -7.601) 8.781 15.400 ( 0.769 0.444 1.851) 2.052 15.480 ( -3.469 -2.003 9.228) 10.060 16.256 ( -8.057 -4.652 -1.887) 9.493 16.533 ( 7.512 4.337 5.620) 10.336 17.336 ( -16.207 -9.357 5.746) 19.576 17.825 ( 11.260 6.501 9.341) 16.010 18.361 ( 1.781 1.028 -17.539) 17.659 21.379 ( 0.120 0.069 0.394) 0.417 21.385 ( 0.353 0.204 2.954) 2.982 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 9.377 5.414 17.148) 20.280 2.070 ( 6.957 4.017 24.080) 25.384 2.243 ( -15.201 -8.776 -5.218) 18.312 2.292 ( -11.435 -6.602 -13.772) 19.079 2.873 ( -2.203 -1.272 -2.573) 3.618 3.030 ( 10.622 6.133 4.351) 13.014 3.118 ( -1.813 -1.046 5.493) 5.878 3.166 ( 11.433 6.601 0.967) 13.237 3.415 ( -1.959 -1.131 0.788) 2.396 3.548 ( -3.139 -1.812 -7.041) 7.919 3.678 ( 7.314 4.223 -4.020) 9.354 3.774 ( 13.394 7.733 19.317) 24.746 3.778 ( -4.207 -2.429 -9.361) 10.547 4.022 ( -13.035 -7.526 3.008) 15.349 4.067 ( 5.177 2.989 7.321) 9.451 4.151 ( -6.314 -3.645 0.153) 7.292 4.170 ( -8.960 -5.173 -8.550) 13.422 4.195 ( -3.735 -2.157 -3.216) 5.380 4.644 ( 1.300 0.751 2.492) 2.909 4.955 ( 7.377 4.259 -3.948) 9.389 4.985 ( -1.945 -1.123 5.370) 5.820 5.164 ( 5.462 3.153 1.137) 6.408 5.203 ( 6.415 3.704 1.408) 7.540 5.286 ( -0.744 -0.429 1.198) 1.474 5.371 ( -2.162 -1.248 -2.787) 3.742 5.479 ( 6.689 3.862 -8.473) 11.465 5.763 ( -2.846 -1.643 -1.286) 3.529 5.772 ( 0.205 0.118 -5.229) 5.235 5.990 ( -0.498 -0.288 -3.231) 3.282 6.006 ( 6.968 4.023 6.553) 10.377 6.146 ( 1.284 0.741 -14.491) 14.567 6.366 ( 5.238 3.024 -12.984) 14.324 6.863 ( -3.823 -2.207 9.136) 10.147 6.871 ( -2.131 -1.230 2.005) 3.174 7.366 ( 1.965 1.135 12.879) 13.077 7.943 ( 0.896 0.517 -0.611) 1.202 8.051 ( -2.796 -1.615 -8.712) 9.291 8.145 ( -17.523 -10.117 7.676) 21.641 8.456 ( 3.557 2.053 9.260) 10.130 8.647 ( -2.254 -1.301 2.452) 3.576 9.181 ( 14.068 8.122 0.313) 16.248 9.279 ( 11.718 6.765 8.918) 16.205 9.392 ( 1.270 0.733 -10.359) 10.462 9.492 ( 0.331 0.191 -8.998) 9.006 9.913 ( -17.426 -10.061 -5.208) 20.785 9.956 ( -1.876 -1.083 0.405) 2.204 11.106 ( 5.956 3.439 4.922) 8.458 11.365 ( 2.789 1.610 -3.744) 4.938 11.539 ( -4.589 -2.649 2.830) 6.007 11.811 ( -4.255 -2.457 3.315) 5.927 12.025 ( 3.058 1.766 -4.296) 5.561 12.094 ( 3.609 2.084 2.799) 5.021 12.124 ( -1.836 -1.060 -5.654) 6.038 12.573 ( 1.807 1.043 9.724) 9.945 14.499 ( 0.363 0.210 -3.650) 3.674 14.550 ( 4.737 2.735 -0.243) 5.475 15.095 ( -8.698 -5.022 -5.170) 11.296 15.538 ( 7.241 4.181 5.769) 10.159 15.566 ( -5.447 -3.145 18.282) 19.334 16.029 ( -9.393 -5.423 -6.561) 12.676 16.780 ( 8.130 4.694 8.465) 12.640 17.064 ( -15.652 -9.037 1.422) 18.129 18.131 ( -1.543 -0.891 -19.722) 19.802 18.159 ( 12.084 6.976 7.121) 15.665 21.375 ( -0.562 -0.325 -0.435) 0.781 21.425 ( 0.244 0.141 2.297) 2.314 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -18.642 -10.763 -7.661) 22.848 1.840 ( -19.377 -11.187 -3.983) 22.726 2.311 ( 13.548 7.822 9.830) 18.476 2.473 ( 5.917 3.416 16.988) 18.310 2.878 ( 1.064 0.615 3.184) 3.413 3.150 ( -1.895 -1.094 5.749) 6.151 3.203 ( -20.483 -11.826 -9.297) 25.413 3.221 ( -1.069 -0.617 1.020) 1.601 3.381 ( 6.476 3.739 -0.689) 7.509 3.409 ( 9.083 5.244 -0.321) 10.493 3.595 ( -7.099 -4.098 -5.716) 9.993 3.746 ( 7.115 4.108 -5.344) 9.801 3.813 ( -4.765 -2.751 0.737) 5.551 3.888 ( -6.747 -3.896 -8.970) 11.881 4.004 ( -7.150 -4.128 0.642) 8.281 4.082 ( 3.569 2.060 4.956) 6.445 4.140 ( 0.421 0.243 -1.345) 1.430 4.485 ( 14.349 8.284 16.609) 23.461 4.671 ( -1.001 -0.578 1.900) 2.224 4.996 ( -2.815 -1.626 4.239) 5.342 5.112 ( 11.719 6.766 -1.526) 13.618 5.195 ( -2.313 -1.336 2.490) 3.652 5.291 ( -2.620 -1.513 -3.013) 4.270 5.362 ( 9.593 5.539 3.126) 11.510 5.435 ( 6.115 3.530 1.137) 7.152 5.480 ( 2.112 1.220 -5.398) 5.923 5.687 ( -3.098 -1.788 -0.108) 3.578 5.717 ( 1.009 0.583 -5.979) 6.091 5.943 ( -1.964 -1.134 0.174) 2.274 6.056 ( 6.952 4.014 -10.952) 13.579 6.222 ( 6.500 3.753 6.329) 9.818 6.307 ( 4.719 2.724 -11.100) 12.365 6.807 ( -4.023 -2.323 -2.572) 5.310 6.910 ( -2.557 -1.476 7.777) 8.318 7.573 ( 5.552 3.205 8.462) 10.616 7.801 ( -20.374 -11.763 4.137) 23.887 7.867 ( -4.489 -2.592 -6.753) 8.513 7.983 ( 0.557 0.321 -1.781) 1.893 8.593 ( 2.226 1.285 1.774) 3.123 8.619 ( -4.294 -2.479 4.507) 6.701 9.280 ( 0.289 0.167 -5.118) 5.129 9.291 ( -1.765 -1.019 -7.798) 8.060 9.510 ( -8.481 -4.897 -3.425) 10.375 9.550 ( 12.196 7.041 -2.998) 14.398 9.758 ( 13.834 7.987 13.216) 20.732 9.959 ( -0.696 -0.402 4.549) 4.620 11.169 ( -3.861 -2.229 3.492) 5.663 11.446 ( -4.372 -2.524 -3.876) 6.365 11.463 ( 12.072 6.970 -5.850) 15.117 11.741 ( -8.300 -4.792 7.974) 12.468 11.975 ( -0.828 -0.478 -7.808) 7.866 12.081 ( 0.014 0.008 0.868) 0.869 12.201 ( 3.702 2.137 2.327) 4.867 12.714 ( 1.452 0.838 7.747) 7.926 14.420 ( -2.333 -1.347 -5.822) 6.415 14.616 ( 1.680 0.970 -0.135) 1.944 14.865 ( -9.459 -5.461 -2.060) 11.115 15.668 ( -10.524 -6.076 14.074) 18.594 15.779 ( -3.106 -1.794 -4.185) 5.512 15.780 ( 8.554 4.939 6.936) 12.070 16.770 ( -13.220 -7.633 -2.761) 15.513 17.034 ( 6.233 3.598 9.095) 11.598 17.832 ( -3.992 -2.305 -19.066) 19.616 18.461 ( 11.820 6.825 3.523) 14.097 21.350 ( -1.149 -0.663 -0.661) 1.482 21.446 ( -0.513 -0.296 1.263) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -21.919 -12.655 2.471) 25.430 1.404 ( -22.266 -12.856 0.410) 25.714 2.483 ( -35.562 -20.532 -2.780) 41.158 2.667 ( 14.157 8.173 1.614) 16.426 2.724 ( 3.235 1.868 9.012) 9.756 3.045 ( 1.269 0.733 7.485) 7.627 3.065 ( -7.373 -4.257 1.858) 8.714 3.260 ( 1.751 1.011 4.499) 4.933 3.331 ( -8.663 -5.002 -5.922) 11.624 3.426 ( 1.249 0.721 -2.072) 2.525 3.622 ( 5.853 3.379 1.685) 6.965 3.672 ( -5.735 -3.311 -6.102) 9.005 3.800 ( 1.552 0.896 -5.367) 5.659 3.914 ( 4.669 2.696 -0.742) 5.443 3.919 ( 8.714 5.031 1.354) 10.153 4.155 ( 2.464 1.422 -1.093) 3.047 4.172 ( 1.667 0.962 0.948) 2.146 4.675 ( -0.838 -0.484 2.373) 2.563 4.840 ( 6.174 3.565 5.043) 8.733 5.000 ( -1.274 -0.736 4.463) 4.699 5.102 ( -7.362 -4.250 -5.934) 10.367 5.194 ( -1.836 -1.060 2.852) 3.554 5.389 ( -7.066 -4.079 -0.695) 8.188 5.408 ( 13.535 7.814 0.477) 15.636 5.519 ( 4.191 2.420 -1.818) 5.170 5.573 ( 9.835 5.679 -0.284) 11.361 5.683 ( 5.476 3.162 -7.465) 9.783 5.704 ( 3.181 1.837 2.080) 4.221 5.899 ( -2.413 -1.393 -1.685) 3.256 6.159 ( 10.284 5.938 -1.186) 11.934 6.324 ( 6.057 3.497 -1.882) 7.242 6.391 ( 4.510 2.604 1.337) 5.376 6.669 ( -4.214 -2.433 -4.420) 6.574 6.926 ( -3.106 -1.793 2.742) 4.515 7.422 ( -20.298 -11.719 0.821) 23.452 7.730 ( -0.803 -0.464 0.247) 0.960 7.806 ( 6.000 3.464 4.055) 8.028 7.969 ( -2.005 -1.157 0.659) 2.407 8.570 ( -1.655 -0.955 -6.003) 6.300 8.601 ( -3.109 -1.795 4.292) 5.595 9.193 ( -12.125 -7.000 -2.548) 14.230 9.199 ( -2.641 -1.525 0.394) 3.075 9.250 ( 0.266 0.153 -0.175) 0.353 9.910 ( 20.265 11.700 -3.519) 23.663 9.914 ( -0.778 -0.449 -0.298) 0.947 10.269 ( 11.873 6.855 16.765) 21.657 11.112 ( -2.380 -1.374 -0.657) 2.826 11.277 ( -1.632 -0.942 -13.645) 13.774 11.629 ( 11.190 6.460 -4.976) 13.846 11.718 ( -7.040 -4.064 12.667) 15.051 11.842 ( -5.614 -3.241 -2.399) 6.912 12.095 ( -1.174 -0.678 2.692) 3.014 12.286 ( 3.294 1.902 0.018) 3.804 12.792 ( 0.108 0.062 -0.488) 0.503 14.285 ( -6.024 -3.478 0.051) 6.956 14.586 ( -5.857 -3.382 1.165) 6.863 14.708 ( -7.409 -4.277 4.470) 9.652 15.490 ( -1.805 -1.042 -9.341) 9.571 15.836 ( -5.138 -2.966 12.581) 13.910 16.017 ( 7.220 4.169 5.568) 10.026 16.502 ( -9.001 -5.197 -3.876) 11.092 17.228 ( 3.075 1.775 7.110) 7.947 17.530 ( -4.427 -2.556 -15.327) 16.157 18.702 ( 10.822 6.248 -0.824) 12.524 21.321 ( -1.251 -0.722 0.049) 1.445 21.434 ( -1.563 -0.902 0.318) 1.832 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -21.573 -12.455 10.438) 27.009 1.044 ( -23.155 -13.369 10.921) 28.882 1.828 ( -36.855 -21.278 19.705) 46.897 2.781 ( 1.331 0.768 -6.592) 6.768 2.847 ( 0.764 0.441 4.609) 4.693 3.030 ( -8.692 -5.019 0.431) 10.046 3.084 ( 4.631 2.674 2.993) 6.128 3.211 ( 1.036 0.598 -0.300) 1.233 3.321 ( 2.681 1.548 -2.602) 4.044 3.452 ( 2.189 1.264 -1.581) 2.982 3.528 ( -2.548 -1.471 -1.799) 3.448 3.648 ( -3.957 -2.285 2.240) 5.089 3.752 ( 0.127 0.074 2.623) 2.627 4.045 ( 3.289 1.899 -1.012) 3.931 4.132 ( 14.039 8.105 -1.947) 16.327 4.164 ( -0.994 -0.574 -3.147) 3.350 4.253 ( 8.490 4.902 0.270) 9.807 4.701 ( -0.905 -0.523 4.379) 4.502 4.847 ( -8.932 -5.157 -7.252) 12.609 4.870 ( -1.631 -0.942 -2.408) 3.057 5.027 ( -1.416 -0.818 -1.308) 2.094 5.147 ( -4.162 -2.403 -2.375) 5.361 5.271 ( -3.309 -1.910 2.134) 4.376 5.581 ( 7.435 4.293 -6.723) 10.905 5.586 ( 1.093 0.631 3.672) 3.883 5.646 ( 4.952 2.859 -7.011) 9.047 5.791 ( 1.143 0.660 -5.983) 6.127 5.824 ( 1.571 0.907 1.479) 2.340 5.876 ( 14.221 8.211 -3.496) 16.789 6.357 ( -1.231 -0.711 -7.799) 7.928 6.378 ( 8.374 4.835 4.820) 10.804 6.478 ( 4.958 2.863 7.076) 9.102 6.608 ( -0.375 -0.216 -0.955) 1.048 6.852 ( -3.135 -1.810 -4.170) 5.522 7.052 ( -15.538 -8.971 -2.863) 18.169 7.742 ( -1.211 -0.699 6.033) 6.193 7.914 ( -6.747 -3.895 4.650) 9.073 7.993 ( 6.557 3.786 3.637) 8.400 8.426 ( -2.208 -1.275 -7.902) 8.303 8.595 ( -1.921 -1.109 1.908) 2.926 8.989 ( -6.816 -3.935 -0.826) 7.914 9.165 ( -5.021 -2.899 2.492) 6.311 9.288 ( 0.310 0.179 5.457) 5.468 9.865 ( -1.053 -0.608 -4.540) 4.700 10.224 ( 17.728 10.235 -6.046) 21.344 10.622 ( 2.684 1.549 15.633) 15.937 11.043 ( 0.690 0.398 -23.147) 23.161 11.125 ( 5.697 3.289 -0.376) 6.588 11.678 ( -7.546 -4.357 1.900) 8.919 11.770 ( 8.964 5.175 -4.464) 11.272 11.816 ( -3.683 -2.127 15.179) 15.764 12.096 ( -3.916 -2.261 5.292) 6.961 12.304 ( 0.705 0.407 -8.291) 8.331 12.604 ( -7.387 -4.265 -17.425) 19.401 14.293 ( -2.862 -1.652 14.719) 15.085 14.442 ( -9.161 -5.289 2.016) 10.768 14.749 ( 0.504 0.291 20.367) 20.376 15.427 ( 5.865 3.386 -8.393) 10.785 15.794 ( -7.471 -4.313 0.273) 8.631 16.186 ( 4.183 2.415 3.706) 6.088 16.361 ( -4.059 -2.343 1.500) 4.921 17.319 ( -1.695 -0.979 -7.489) 7.740 17.331 ( 0.222 0.128 5.340) 5.346 18.838 ( 7.104 4.101 -7.628) 11.202 21.307 ( -0.977 -0.564 1.268) 1.697 21.399 ( -1.958 -1.131 0.007) 2.261 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.000 -0.146 23.528) 23.529 1.893 ( 0.000 0.634 26.863) 26.871 2.459 ( -0.000 0.048 -13.306) 13.306 2.622 ( -0.000 -3.312 -2.025) 3.882 2.771 ( -0.000 5.099 -3.561) 6.220 2.871 ( 0.000 4.707 2.322) 5.249 3.048 ( -0.000 -2.307 -2.771) 3.605 3.250 ( -0.000 1.420 -3.042) 3.357 3.353 ( 0.000 11.157 25.758) 28.070 3.449 ( 0.000 -0.870 9.792) 9.830 3.557 ( -0.000 1.288 -4.583) 4.761 3.564 ( -0.000 3.007 -1.586) 3.399 3.884 ( -0.000 -6.112 -10.668) 12.295 3.961 ( -0.000 -2.252 -3.622) 4.265 4.092 ( -0.000 -3.423 0.136) 3.426 4.240 ( -0.000 1.473 -6.959) 7.113 4.427 ( 0.000 2.238 8.049) 8.354 4.448 ( 0.000 4.299 -0.781) 4.369 4.549 ( -0.000 -12.072 5.077) 13.096 4.840 ( -0.000 0.654 -4.607) 4.653 4.976 ( 0.000 11.437 2.983) 11.819 5.009 ( 0.000 -0.878 2.076) 2.254 5.169 ( -0.000 -0.216 -2.632) 2.641 5.286 ( 0.000 4.948 -1.657) 5.218 5.408 ( -0.000 -1.844 -2.739) 3.302 5.427 ( -0.000 -2.954 -2.718) 4.014 5.732 ( -0.000 -4.373 -4.172) 6.044 5.799 ( 0.000 0.477 0.653) 0.809 5.880 ( 0.000 3.369 0.243) 3.377 5.961 ( -0.000 7.450 -5.473) 9.244 6.166 ( -0.000 -1.115 -13.262) 13.309 6.233 ( -0.000 3.278 -13.192) 13.593 6.878 ( 0.000 -3.498 3.905) 5.242 6.990 ( 0.000 4.261 6.863) 8.078 7.334 ( 0.000 -10.280 15.322) 18.451 7.982 ( -0.000 0.571 -4.191) 4.230 8.011 ( 0.000 6.642 -0.669) 6.675 8.379 ( 0.000 -10.297 8.678) 13.466 8.469 ( 0.000 -10.370 6.248) 12.107 8.651 ( 0.000 4.267 4.734) 6.373 8.928 ( 0.000 -0.590 3.057) 3.114 9.126 ( 0.000 15.730 8.900) 18.073 9.384 ( -0.000 0.317 -9.972) 9.977 9.495 ( -0.000 0.072 -11.664) 11.664 9.985 ( -0.000 0.039 -0.535) 0.536 10.306 ( -0.000 -13.792 -3.362) 14.196 10.834 ( 0.000 12.517 -2.812) 12.829 11.389 ( -0.000 -10.200 1.824) 10.362 11.643 ( 0.000 5.123 1.435) 5.320 11.789 ( 0.000 3.537 2.032) 4.079 11.941 ( -0.000 -7.665 0.518) 7.683 12.118 ( 0.000 6.759 2.675) 7.268 12.146 ( -0.000 -0.500 -8.715) 8.729 12.545 ( 0.000 3.240 9.327) 9.874 14.427 ( -0.000 -2.755 0.782) 2.864 14.545 ( 0.000 5.872 1.330) 6.020 15.251 ( -0.000 3.630 -5.909) 6.935 15.418 ( 0.000 -8.109 6.801) 10.584 15.627 ( 0.000 2.055 11.152) 11.340 16.260 ( -0.000 -7.142 -3.689) 8.038 16.585 ( 0.000 8.516 8.041) 11.712 17.498 ( -0.000 -10.952 4.076) 11.685 17.779 ( 0.000 -1.276 2.909) 3.176 18.161 ( -0.000 6.165 -16.851) 17.943 21.384 ( 0.000 -0.204 0.298) 0.361 21.419 ( 0.000 0.396 2.468) 2.500 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 1.987 -0.111 16.552) 16.671 2.246 ( 3.606 -3.688 18.162) 18.880 2.280 ( -8.611 -1.047 -4.914) 9.970 2.426 ( -14.160 -0.210 1.907) 14.289 2.828 ( 1.027 -5.609 -0.259) 5.708 2.956 ( 9.763 8.820 -1.766) 13.275 3.102 ( 6.495 9.281 0.568) 11.342 3.220 ( -1.760 1.185 2.579) 3.339 3.413 ( 0.573 -5.830 -2.236) 6.270 3.497 ( -3.520 -0.496 -4.292) 5.573 3.540 ( 4.288 0.109 -4.466) 6.192 3.682 ( -0.590 -3.073 -9.077) 9.601 3.881 ( 4.437 -0.546 3.370) 5.598 4.016 ( 3.229 1.845 9.075) 9.808 4.085 ( 6.422 -0.493 9.346) 11.351 4.170 ( -5.508 6.617 -3.315) 9.226 4.325 ( -13.778 -2.753 3.213) 14.413 4.381 ( -13.213 0.460 -0.244) 13.223 4.623 ( 4.985 -2.927 3.186) 6.601 4.859 ( 4.860 1.645 -0.428) 5.149 4.995 ( 1.058 -2.394 -1.989) 3.288 5.123 ( 5.255 3.288 0.785) 6.248 5.161 ( 3.931 4.002 -0.284) 5.617 5.351 ( -1.667 0.668 1.665) 2.449 5.366 ( 1.046 4.981 -0.065) 5.090 5.404 ( -0.602 3.864 -0.307) 3.922 5.670 ( 1.931 -2.606 -3.525) 4.790 5.788 ( -2.087 1.173 -3.039) 3.868 5.913 ( 3.008 -0.772 -2.113) 3.756 5.977 ( -0.750 -0.030 -12.363) 12.386 6.008 ( 5.365 3.491 0.404) 6.414 6.163 ( 4.653 4.333 -10.464) 12.244 6.872 ( -1.130 -3.303 0.422) 3.516 7.067 ( -5.528 4.489 6.570) 9.688 7.436 ( 3.651 -9.125 11.045) 14.785 7.886 ( 0.078 -4.195 -6.817) 8.005 8.033 ( -2.445 5.665 -2.408) 6.623 8.301 ( -9.093 -18.046 3.512) 20.510 8.478 ( 4.171 -4.051 5.821) 8.228 8.713 ( -1.447 1.308 2.858) 3.460 9.027 ( 9.062 -1.320 3.490) 9.800 9.279 ( 0.125 -0.041 -5.730) 5.731 9.356 ( -1.746 2.972 -5.069) 6.130 9.480 ( 5.620 18.102 11.330) 22.083 9.994 ( -1.780 -1.034 2.006) 2.874 10.030 ( -14.937 -7.132 -4.118) 17.057 11.001 ( 13.576 8.224 -4.024) 16.375 11.298 ( -0.266 -11.189 -1.202) 11.257 11.616 ( -7.616 2.215 -1.825) 8.139 11.872 ( 3.859 3.956 -0.312) 5.536 11.908 ( 1.228 -7.274 2.863) 7.913 12.048 ( -0.877 -1.629 -3.272) 3.758 12.200 ( -1.031 8.007 1.542) 8.219 12.681 ( 0.518 4.869 6.130) 7.845 14.428 ( 1.826 -4.567 1.421) 5.120 14.599 ( -1.257 5.709 1.494) 6.033 15.148 ( -8.941 -0.797 -1.967) 9.189 15.515 ( 8.780 -1.866 5.257) 10.402 15.783 ( -0.592 1.941 10.585) 10.778 16.064 ( -9.755 -8.795 -2.254) 13.326 16.840 ( 5.331 8.151 11.719) 15.238 17.253 ( -17.432 -8.358 -0.880) 19.352 17.797 ( 8.900 -4.948 -17.774) 20.485 18.136 ( 6.409 7.525 -0.572) 9.901 21.378 ( -0.589 -0.687 -0.048) 0.907 21.449 ( 0.093 0.370 1.542) 1.588 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -18.381 -6.801 3.535) 19.915 2.052 ( -20.760 -5.560 0.570) 21.499 2.329 ( 7.452 2.457 9.380) 12.229 2.616 ( 4.178 3.064 13.538) 14.495 2.849 ( 6.587 -6.900 5.111) 10.822 3.166 ( 3.668 0.926 -0.033) 3.783 3.211 ( 0.334 1.644 -1.218) 2.073 3.272 ( -1.430 -0.405 -5.265) 5.471 3.317 ( 0.734 -3.462 -1.992) 4.061 3.384 ( 1.723 7.790 2.214) 8.280 3.545 ( 3.535 -2.770 -2.145) 4.977 3.639 ( 3.048 2.001 -3.645) 5.156 3.823 ( -4.523 -5.135 -4.851) 8.387 3.949 ( -6.214 -7.443 -0.519) 9.710 4.004 ( -10.653 -3.152 1.851) 11.262 4.113 ( -8.126 1.012 -2.570) 8.583 4.266 ( -5.692 8.619 -1.149) 10.393 4.556 ( 10.766 9.973 12.526) 19.294 4.677 ( 1.647 -4.205 2.838) 5.334 4.961 ( 2.578 -4.762 -2.724) 6.061 4.977 ( 9.970 3.442 0.161) 10.548 5.239 ( 1.755 0.800 1.324) 2.340 5.280 ( 8.365 2.914 1.252) 8.946 5.359 ( -3.325 5.953 -1.737) 7.036 5.378 ( -0.127 2.705 0.766) 2.814 5.490 ( 0.962 6.343 1.024) 6.497 5.614 ( 0.599 -2.542 -7.147) 7.609 5.696 ( -2.715 -1.736 -2.263) 3.938 5.896 ( 5.921 2.965 -3.945) 7.708 5.951 ( 1.090 0.593 -0.407) 1.306 6.094 ( 8.761 -0.902 -4.449) 9.868 6.226 ( 5.830 6.363 0.992) 8.687 6.787 ( -3.339 -1.536 -5.378) 6.513 7.079 ( -6.716 2.914 4.450) 8.567 7.559 ( 6.899 -4.724 5.566) 10.045 7.768 ( 0.716 -7.477 -3.074) 8.116 7.973 ( -14.535 -16.484 0.067) 21.977 8.041 ( -3.216 4.486 1.447) 5.706 8.544 ( 2.820 -2.851 -0.976) 4.127 8.710 ( -2.840 0.568 0.626) 2.963 9.222 ( 8.881 -3.203 3.548) 10.086 9.241 ( 0.284 0.103 -0.471) 0.559 9.354 ( 6.389 1.647 3.148) 7.310 9.662 ( -18.502 -3.741 -4.719) 19.458 9.885 ( 4.765 14.025 9.538) 17.617 10.018 ( 1.722 3.403 5.168) 6.423 11.166 ( 1.827 -10.876 -6.695) 12.901 11.223 ( 15.615 6.680 -5.884) 17.975 11.451 ( -10.714 2.805 -4.973) 12.140 11.878 ( -1.205 -6.524 0.976) 6.705 11.925 ( -1.111 -0.544 2.427) 2.724 12.046 ( 2.234 -2.510 4.588) 5.687 12.263 ( -0.889 7.588 0.047) 7.640 12.780 ( 0.342 5.356 0.691) 5.411 14.423 ( -1.694 -5.098 4.376) 6.929 14.654 ( -0.812 3.465 3.392) 4.916 14.976 ( -10.695 -3.039 1.815) 11.266 15.656 ( -0.180 -1.802 -9.999) 10.162 15.781 ( 3.194 2.557 0.081) 4.092 15.972 ( -5.641 -8.443 18.745) 21.318 16.867 ( -14.832 -7.010 -4.695) 17.064 17.156 ( 1.839 8.947 11.251) 14.492 17.587 ( 1.368 -3.037 -18.923) 19.214 18.339 ( 12.553 4.816 -1.237) 13.502 21.358 ( -1.120 -0.800 0.210) 1.393 21.462 ( -0.326 0.037 0.458) 0.563 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -23.537 -6.170 4.900) 24.820 1.747 ( -23.030 -7.261 11.171) 26.606 2.555 ( 10.435 1.939 0.448) 10.623 2.791 ( 0.598 2.344 5.365) 5.886 2.837 ( -19.988 -7.351 -0.770) 21.311 3.011 ( 5.914 -13.854 8.068) 17.089 3.141 ( -4.249 -6.742 1.509) 8.111 3.229 ( 0.046 1.105 2.180) 2.444 3.397 ( -11.267 -5.308 -1.609) 12.559 3.472 ( 2.789 9.725 -2.218) 10.357 3.556 ( 5.272 2.165 3.691) 6.790 3.646 ( 6.356 4.396 -6.318) 9.982 3.773 ( -5.548 4.842 -1.673) 7.552 3.843 ( 4.828 1.431 3.104) 5.915 3.896 ( -1.748 -2.881 -3.148) 4.611 4.025 ( 0.452 -4.084 -0.528) 4.143 4.275 ( -2.353 8.614 -2.089) 9.170 4.692 ( 1.053 -4.266 3.538) 5.641 4.795 ( 5.792 3.153 -3.024) 7.255 4.919 ( 2.639 -7.252 -3.503) 8.475 5.149 ( 0.881 2.245 -2.582) 3.533 5.252 ( -1.939 -1.175 -1.085) 2.514 5.295 ( 5.420 7.138 0.842) 9.003 5.442 ( 1.797 -0.460 1.199) 2.209 5.468 ( 6.155 2.795 -1.615) 6.951 5.489 ( 0.786 3.093 -0.184) 3.197 5.539 ( 1.038 1.811 -5.073) 5.485 5.675 ( 3.525 1.539 -0.724) 3.914 5.904 ( -3.356 1.116 -4.210) 5.499 6.080 ( 10.596 4.002 6.496) 13.057 6.234 ( 9.741 -0.921 2.636) 10.133 6.374 ( 3.491 5.663 2.148) 6.991 6.643 ( -3.282 1.671 -7.842) 8.664 7.004 ( -6.713 1.056 -3.500) 7.644 7.556 ( -15.575 -15.146 -1.978) 21.814 7.720 ( 7.467 -2.139 2.878) 8.283 7.749 ( 2.069 -5.290 5.342) 7.797 8.085 ( -4.009 3.588 5.855) 7.952 8.481 ( -0.544 -1.424 -8.288) 8.427 8.664 ( -2.517 -0.226 -1.188) 2.792 9.276 ( 0.403 0.268 4.977) 5.001 9.294 ( -3.190 -2.113 9.497) 10.239 9.332 ( -16.255 -0.837 -3.254) 16.599 9.636 ( 20.246 0.604 1.948) 20.348 9.914 ( -2.111 0.517 -3.368) 4.008 10.359 ( 10.132 5.088 12.587) 16.941 11.021 ( 3.413 -0.599 -13.487) 13.925 11.250 ( -11.336 3.436 -4.084) 12.529 11.423 ( 13.429 6.170 -5.622) 15.812 11.777 ( -0.403 -10.815 -2.172) 11.038 11.948 ( -4.087 -1.765 9.350) 10.356 12.134 ( 1.304 -2.365 7.475) 7.948 12.295 ( -0.918 5.206 -1.832) 5.594 12.755 ( -2.933 3.149 -9.391) 10.330 14.429 ( -4.533 -3.392 11.601) 12.909 14.696 ( -4.276 0.027 5.634) 7.073 14.854 ( -7.726 -4.933 6.252) 11.095 15.391 ( -4.446 2.161 -14.790) 15.594 15.968 ( 9.987 -0.418 3.429) 10.568 15.993 ( -6.822 -10.694 9.047) 15.580 16.574 ( -10.634 -1.086 -3.152) 11.144 17.289 ( 1.678 -2.062 -8.591) 8.993 17.443 ( -3.813 8.456 5.001) 10.538 18.525 ( 13.107 3.741 -5.522) 14.707 21.342 ( -1.295 -0.547 1.127) 1.802 21.450 ( -1.144 -0.438 -0.397) 1.287 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -21.706 -4.416 12.426) 25.398 1.496 ( -25.077 -3.361 13.687) 28.766 2.495 ( -27.156 -6.295 20.114) 34.375 2.620 ( 5.772 -4.857 -6.754) 10.126 2.883 ( 4.457 -1.200 1.651) 4.902 3.017 ( 1.548 -9.485 -4.590) 10.650 3.102 ( 0.918 -5.501 2.573) 6.143 3.191 ( -7.205 -1.249 1.717) 7.511 3.279 ( -4.851 2.445 2.634) 6.037 3.477 ( -3.137 3.031 -3.399) 5.530 3.570 ( -1.223 4.454 1.457) 4.843 3.743 ( -1.965 1.310 -0.960) 2.549 3.789 ( 0.395 5.071 3.772) 6.332 3.909 ( 14.983 3.748 -4.147) 15.992 3.982 ( 1.436 -1.226 1.019) 2.146 4.046 ( 9.724 -1.531 -2.316) 10.113 4.277 ( -1.491 4.622 -0.431) 4.875 4.737 ( 1.782 -2.765 3.276) 4.642 4.756 ( 1.614 -1.029 -8.853) 9.058 4.777 ( -1.785 -7.793 -8.819) 11.904 5.082 ( -2.882 2.800 -2.289) 4.624 5.203 ( -7.103 -1.216 0.840) 7.256 5.303 ( -4.429 -3.117 -2.640) 6.025 5.445 ( 4.482 2.347 -4.812) 6.983 5.494 ( 3.400 2.091 -6.020) 7.223 5.635 ( 4.334 3.647 4.386) 7.164 5.682 ( 12.845 2.272 0.343) 13.049 5.748 ( 0.925 5.608 -4.033) 6.969 5.821 ( -0.020 1.591 -0.197) 1.603 6.264 ( 1.231 -1.510 -8.104) 8.335 6.368 ( 8.231 3.794 7.618) 11.840 6.500 ( 4.510 0.675 2.636) 5.267 6.613 ( 1.332 3.124 4.664) 5.770 6.838 ( -5.625 1.011 -9.017) 10.676 7.173 ( -16.572 -8.176 -1.756) 18.563 7.829 ( 0.656 -3.213 9.201) 9.768 7.896 ( 11.376 -2.613 3.522) 12.192 8.098 ( -6.860 -0.208 6.969) 9.781 8.341 ( -1.548 2.030 -9.878) 10.202 8.622 ( -0.655 0.077 -1.187) 1.358 9.098 ( -11.737 1.727 -1.652) 11.978 9.315 ( -8.712 -2.360 8.171) 12.175 9.374 ( 0.584 0.222 8.741) 8.763 9.810 ( -2.377 -0.159 -7.149) 7.535 9.943 ( 19.259 0.803 -2.154) 19.396 10.523 ( 10.140 -13.295 -7.843) 18.469 10.965 ( -5.360 11.947 -2.799) 13.390 11.151 ( -1.316 9.084 -0.439) 9.189 11.558 ( 7.846 -4.452 -3.419) 9.647 11.689 ( 4.491 -3.998 -1.268) 6.145 12.003 ( -2.930 -1.360 9.392) 9.932 12.204 ( -1.546 -1.604 3.787) 4.393 12.266 ( -4.464 0.954 -0.165) 4.568 12.519 ( -7.823 -0.484 -13.088) 15.255 14.513 ( -4.858 -0.424 12.341) 13.270 14.606 ( -12.539 -1.121 1.850) 12.724 14.899 ( 5.014 -4.821 13.771) 15.428 15.288 ( 4.995 5.177 -8.510) 11.143 15.798 ( -8.431 -10.213 -4.534) 13.998 16.121 ( 8.350 -6.208 3.723) 11.051 16.478 ( -6.556 3.583 4.032) 8.490 17.167 ( 4.133 -4.507 -7.866) 9.963 17.575 ( -7.408 13.158 11.214) 18.809 18.630 ( 9.851 2.133 -10.098) 14.268 21.341 ( -1.155 -0.264 2.150) 2.455 21.417 ( -1.616 -0.617 -0.639) 1.844 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 0.000 -6.942 8.176) 10.726 2.355 ( 0.000 -0.174 4.996) 4.999 2.432 ( 0.000 -2.185 17.162) 17.300 2.611 ( 0.000 2.837 2.860) 4.028 2.761 ( -0.000 -7.586 2.968) 8.146 2.898 ( -0.000 8.265 -3.690) 9.051 3.158 ( 0.000 9.101 3.013) 9.587 3.230 ( -0.000 1.144 -2.310) 2.577 3.286 ( -0.000 -7.487 -5.284) 9.164 3.451 ( -0.000 -2.945 -2.438) 3.823 3.513 ( -0.000 0.252 -1.891) 1.907 3.558 ( -0.000 -2.578 -3.287) 4.178 3.833 ( -0.000 -0.645 -1.098) 1.274 3.963 ( -0.000 -10.062 -1.324) 10.149 4.249 ( 0.000 11.588 -4.163) 12.313 4.326 ( 0.000 8.828 10.200) 13.489 4.445 ( 0.000 3.286 3.475) 4.783 4.509 ( -0.000 -0.295 -2.157) 2.177 4.581 ( 0.000 -5.648 7.425) 9.329 4.839 ( 0.000 0.499 1.351) 1.440 4.911 ( -0.000 -3.116 -4.129) 5.173 5.116 ( 0.000 2.796 1.206) 3.045 5.151 ( 0.000 1.244 0.144) 1.252 5.413 ( 0.000 2.292 0.265) 2.307 5.421 ( 0.000 10.559 2.232) 10.792 5.464 ( 0.000 4.900 2.091) 5.328 5.600 ( -0.000 -2.850 -2.907) 4.071 5.773 ( -0.000 0.797 -2.640) 2.757 5.800 ( -0.000 -4.299 -9.256) 10.206 5.873 ( -0.000 -2.836 -3.715) 4.674 5.943 ( -0.000 5.424 -4.201) 6.860 6.127 ( 0.000 7.630 0.126) 7.631 6.842 ( -0.000 -1.362 -4.071) 4.292 7.221 ( 0.000 8.965 0.399) 8.974 7.435 ( 0.000 -14.992 11.780) 19.066 7.747 ( -0.000 -6.840 -5.489) 8.770 8.094 ( 0.000 4.561 1.433) 4.781 8.209 ( -0.000 -20.320 -1.111) 20.350 8.460 ( 0.000 -4.125 2.787) 4.978 8.750 ( -0.000 1.178 -0.714) 1.378 8.993 ( 0.000 -3.115 4.702) 5.640 9.236 ( -0.000 0.069 -0.621) 0.624 9.363 ( 0.000 -0.919 3.794) 3.904 9.789 ( 0.000 21.141 14.642) 25.717 10.016 ( -0.000 -1.137 0.304) 1.177 10.060 ( -0.000 -3.458 -4.307) 5.523 10.877 ( -0.000 8.590 -7.437) 11.362 11.118 ( -0.000 -14.668 -8.303) 16.855 11.743 ( 0.000 1.005 2.537) 2.729 11.791 ( -0.000 4.908 -2.737) 5.620 11.877 ( -0.000 -3.744 -3.424) 5.074 12.067 ( 0.000 -2.958 7.222) 7.804 12.279 ( 0.000 6.732 -0.151) 6.734 12.776 ( 0.000 6.266 1.413) 6.423 14.418 ( 0.000 -5.573 5.811) 8.051 14.680 ( 0.000 3.364 3.695) 4.997 15.273 ( 0.000 3.046 3.091) 4.340 15.405 ( -0.000 -5.729 -0.073) 5.730 15.841 ( -0.000 4.041 -8.970) 9.838 16.105 ( 0.000 -12.926 15.141) 19.908 17.072 ( 0.000 11.184 16.681) 20.083 17.346 ( -0.000 -8.394 -2.402) 8.731 17.386 ( -0.000 -2.741 -23.894) 24.051 18.119 ( -0.000 6.041 -2.739) 6.632 21.377 ( -0.000 -0.958 0.318) 1.010 21.464 ( 0.000 0.316 0.447) 0.547 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 0.608 -7.337 4.224) 8.487 2.324 ( -14.117 -3.963 9.173) 17.296 2.429 ( -13.831 -1.144 5.553) 14.948 2.704 ( 5.693 -15.608 5.467) 17.491 2.735 ( 2.804 2.409 4.729) 6.002 3.074 ( 11.265 10.784 -2.230) 15.754 3.175 ( 1.114 -0.544 -3.590) 3.798 3.219 ( 1.226 -3.504 -4.918) 6.162 3.273 ( 0.209 5.018 3.628) 6.196 3.433 ( -0.481 -0.784 2.677) 2.831 3.505 ( 3.569 -1.324 4.686) 6.038 3.565 ( 2.513 1.796 -2.498) 3.972 3.811 ( -2.169 -2.543 -1.435) 3.637 3.876 ( 0.895 -4.618 -1.178) 4.849 4.182 ( -8.964 2.290 -6.750) 11.452 4.299 ( -10.873 3.594 -2.921) 11.818 4.359 ( -7.354 2.732 -0.350) 7.853 4.603 ( 4.131 -1.426 1.445) 4.603 4.663 ( 1.580 -0.448 4.222) 4.530 4.861 ( 0.781 -1.483 -1.678) 2.371 4.896 ( 5.421 0.606 1.828) 5.753 5.190 ( 4.379 0.907 0.526) 4.503 5.217 ( 6.086 3.005 1.853) 7.036 5.408 ( -3.496 -5.668 -6.713) 9.456 5.433 ( -2.748 6.994 -2.468) 7.910 5.517 ( -0.788 3.120 -1.600) 3.594 5.562 ( 2.076 8.764 0.023) 9.006 5.690 ( -2.839 -0.862 -4.539) 5.423 5.826 ( 5.825 1.767 5.723) 8.355 5.907 ( 8.449 -1.840 1.926) 8.859 5.955 ( 0.999 3.528 -2.613) 4.503 6.255 ( 2.998 6.465 6.402) 9.580 6.742 ( -2.371 1.706 -9.122) 9.578 7.194 ( -4.653 4.939 -8.150) 10.605 7.474 ( 4.169 -11.993 7.139) 14.566 7.702 ( 1.298 -5.442 6.154) 8.317 7.970 ( -7.730 -16.114 -2.178) 18.005 8.159 ( -1.305 3.213 5.787) 6.747 8.449 ( 2.091 -3.019 -4.010) 5.438 8.716 ( -0.896 0.678 -4.759) 4.890 9.099 ( 9.414 -4.710 6.972) 12.626 9.267 ( 0.179 0.313 4.961) 4.974 9.425 ( -1.429 -1.859 9.408) 9.696 9.849 ( -15.143 0.262 -4.916) 15.923 9.991 ( -2.781 0.885 -0.461) 2.955 10.149 ( 4.275 10.425 11.529) 16.121 10.884 ( 5.158 -5.242 -12.654) 14.636 10.990 ( 11.527 5.583 -6.597) 14.407 11.636 ( -12.223 1.875 1.088) 12.414 11.771 ( 0.206 -4.750 -7.412) 8.806 11.928 ( 6.300 0.936 3.688) 7.360 12.138 ( -1.733 -3.168 10.096) 10.722 12.313 ( -0.106 4.611 -1.741) 4.930 12.802 ( -0.614 4.881 -4.979) 6.999 14.472 ( 0.718 -6.202 10.175) 11.938 14.749 ( -0.870 1.005 5.685) 5.839 15.155 ( -12.158 -2.328 1.870) 12.519 15.490 ( 5.983 -0.384 -7.708) 9.765 15.713 ( 2.038 -0.941 -4.991) 5.472 16.191 ( -5.133 -9.759 16.705) 20.016 16.952 ( -12.667 -1.564 -13.865) 18.845 17.230 ( 0.785 -1.849 -10.227) 10.423 17.451 ( 4.967 8.865 12.583) 16.174 18.173 ( 7.980 4.064 -5.840) 10.691 21.373 ( -0.612 -0.734 1.057) 1.425 21.464 ( -0.035 -0.030 -0.666) 0.668 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -19.856 -3.021 6.685) 21.168 2.183 ( -19.608 -3.166 13.562) 24.050 2.364 ( 7.115 -6.991 -4.561) 10.968 2.597 ( 7.781 -19.035 -6.407) 21.539 2.921 ( 3.451 -3.296 7.933) 9.258 3.075 ( -7.596 -2.359 -0.615) 7.977 3.187 ( -2.797 3.545 1.823) 4.869 3.251 ( 5.805 5.517 0.581) 8.029 3.419 ( 5.635 9.035 0.126) 10.649 3.490 ( 2.235 -0.872 3.562) 4.294 3.539 ( 4.364 -2.431 -3.509) 6.104 3.644 ( -9.077 -0.140 0.907) 9.124 3.704 ( 4.298 1.086 0.922) 4.528 3.838 ( -2.216 -1.650 -1.867) 3.335 4.033 ( -0.086 -0.506 0.279) 0.584 4.116 ( -17.733 4.447 4.713) 18.880 4.316 ( -2.159 5.442 -5.390) 7.958 4.579 ( 7.474 -9.301 -12.455) 17.248 4.672 ( 1.705 -6.461 3.981) 7.778 4.837 ( -1.982 -0.098 -2.390) 3.106 5.060 ( 9.455 1.268 2.563) 9.878 5.201 ( -3.228 -2.356 -6.421) 7.563 5.281 ( 6.906 1.545 0.293) 7.083 5.375 ( 5.506 5.581 -0.008) 7.840 5.480 ( -0.488 4.974 0.989) 5.095 5.499 ( -1.013 2.950 -2.208) 3.821 5.582 ( -4.200 -0.464 -1.293) 4.419 5.641 ( 1.864 5.683 -0.745) 6.027 5.942 ( -3.762 3.189 -0.027) 4.932 6.057 ( 10.942 -1.698 -1.722) 11.206 6.080 ( 9.307 1.644 11.780) 15.103 6.454 ( 2.377 3.356 9.970) 10.785 6.604 ( -2.216 5.487 -9.779) 11.430 7.012 ( -5.329 1.213 -11.839) 13.040 7.537 ( 7.701 -8.756 2.909) 12.018 7.667 ( -12.407 -7.930 -2.523) 14.939 7.821 ( 0.180 -2.236 12.423) 12.624 8.223 ( -2.639 -1.654 3.829) 4.935 8.379 ( 0.775 2.015 -5.826) 6.213 8.630 ( -0.555 -0.268 -7.063) 7.090 9.335 ( 13.158 -5.159 7.220) 15.871 9.364 ( 2.414 0.013 8.899) 9.220 9.501 ( -2.141 -0.742 6.119) 6.525 9.563 ( -16.578 3.270 -2.332) 17.058 9.931 ( -4.950 -0.390 0.028) 4.966 10.273 ( 5.894 -12.535 -3.942) 14.402 10.904 ( 6.212 13.495 -0.348) 14.860 11.170 ( 13.304 10.028 -8.271) 18.600 11.471 ( -12.847 0.950 1.454) 12.964 11.624 ( 0.475 -9.200 -6.622) 11.346 12.053 ( 1.725 -0.456 6.315) 6.563 12.208 ( -0.816 -1.969 6.670) 7.002 12.321 ( 0.062 0.447 0.862) 0.973 12.700 ( -3.575 1.671 -11.299) 11.969 14.586 ( 0.645 -5.143 14.014) 14.942 14.816 ( -0.281 -1.877 7.543) 7.778 14.989 ( -9.766 -3.213 0.231) 10.283 15.287 ( -5.048 2.359 -16.304) 17.230 15.834 ( 9.887 -5.549 5.300) 12.516 16.114 ( -11.870 -8.890 2.571) 15.051 16.708 ( -7.630 2.981 -0.618) 8.215 17.054 ( 2.123 -3.224 -14.375) 14.884 17.751 ( -2.208 12.116 15.777) 20.015 18.259 ( 12.835 2.477 -9.774) 16.322 21.374 ( -0.950 -0.388 1.834) 2.102 21.446 ( -0.332 -0.468 -1.461) 1.569 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -20.126 0.892 12.788) 23.862 2.018 ( -23.662 1.675 12.899) 27.002 2.303 ( 9.757 -12.808 -10.661) 19.311 2.513 ( 12.891 -15.300 -10.240) 22.475 2.928 ( -7.013 -2.688 1.932) 7.755 2.969 ( 0.128 -5.101 2.579) 5.718 3.221 ( -6.842 5.877 5.358) 10.491 3.338 ( -10.775 -3.888 1.707) 11.582 3.382 ( 0.575 2.827 2.982) 4.149 3.538 ( 1.081 4.787 0.297) 4.916 3.611 ( 3.135 -0.213 2.514) 4.024 3.652 ( 11.906 0.279 -3.712) 12.475 3.757 ( -0.823 4.205 0.511) 4.315 3.845 ( 4.687 1.298 -3.514) 6.000 3.980 ( -11.570 3.777 5.241) 13.252 4.088 ( -5.313 2.406 6.056) 8.408 4.260 ( 2.306 -2.774 -2.794) 4.563 4.432 ( 9.622 -12.306 -14.203) 21.113 4.720 ( -4.329 0.500 -5.406) 6.943 4.736 ( 3.349 -3.720 4.922) 7.020 5.104 ( -2.502 2.509 -1.234) 3.752 5.193 ( 5.663 -0.795 -2.169) 6.117 5.350 ( -7.245 6.628 -5.137) 11.082 5.431 ( -4.451 -0.155 1.040) 4.574 5.457 ( 2.246 -0.725 -0.359) 2.388 5.510 ( 8.459 -1.244 1.227) 8.638 5.677 ( 4.232 5.729 3.382) 7.884 5.711 ( 4.886 5.401 -1.484) 7.433 5.904 ( -5.886 3.102 2.785) 7.212 6.088 ( 5.139 -4.562 -7.137) 9.908 6.394 ( 5.692 4.011 7.604) 10.311 6.449 ( 2.277 4.633 -5.341) 7.428 6.707 ( 2.517 -0.983 11.904) 12.207 6.795 ( -4.791 1.047 -11.931) 12.900 7.380 ( -16.748 1.523 -0.209) 16.818 7.654 ( 13.811 -8.692 0.348) 16.322 7.968 ( -1.035 -1.048 11.813) 11.905 8.123 ( 0.921 -2.277 -8.130) 8.493 8.392 ( -6.234 4.530 3.793) 8.589 8.557 ( 3.824 -1.160 -4.976) 6.382 9.319 ( -15.088 7.799 -1.726) 17.072 9.473 ( 0.962 -0.486 7.928) 8.001 9.509 ( -3.990 -0.576 3.612) 5.412 9.632 ( 17.653 -5.359 0.573) 18.457 9.826 ( -10.416 -0.740 0.475) 10.453 10.129 ( 7.518 -13.992 -12.955) 20.497 11.132 ( -1.930 11.376 3.312) 12.005 11.245 ( 0.763 5.966 -2.067) 6.360 11.415 ( 1.965 1.473 -0.275) 2.471 11.534 ( 7.373 -4.737 -1.943) 8.976 12.122 ( -2.171 -1.368 6.057) 6.578 12.193 ( -0.890 -0.571 -4.465) 4.589 12.384 ( -0.566 -4.350 11.435) 12.248 12.470 ( -6.644 -0.614 -12.338) 14.026 14.703 ( -3.387 -2.005 9.371) 10.164 14.774 ( -10.241 -1.890 -6.037) 12.037 14.937 ( 2.555 -1.614 12.767) 13.120 15.123 ( 5.044 -0.825 -9.634) 10.906 15.832 ( -12.746 -3.461 -4.984) 14.117 15.968 ( 8.244 -10.650 4.153) 14.094 16.693 ( -7.450 5.206 7.177) 11.581 16.942 ( 7.036 -4.377 -8.568) 11.920 17.965 ( -7.781 13.893 13.282) 20.736 18.335 ( 13.165 0.774 -12.138) 17.924 21.383 ( -0.916 -0.269 2.324) 2.513 21.414 ( -0.568 -0.654 -1.674) 1.885 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -0.000 -11.062 -2.734) 11.395 2.458 ( -0.000 -23.112 -6.844) 24.104 2.565 ( 0.000 -1.274 11.053) 11.127 2.684 ( 0.000 -2.299 7.686) 8.023 2.736 ( 0.000 -4.779 5.689) 7.430 3.033 ( 0.000 10.793 -0.547) 10.807 3.169 ( 0.000 2.623 0.834) 2.753 3.225 ( 0.000 11.900 2.117) 12.087 3.336 ( 0.000 -3.123 3.553) 4.731 3.438 ( -0.000 -6.804 -0.244) 6.809 3.491 ( 0.000 4.107 -1.509) 4.375 3.581 ( 0.000 -0.176 7.452) 7.454 3.810 ( -0.000 0.107 -2.194) 2.197 3.826 ( 0.000 -0.574 1.140) 1.276 4.142 ( -0.000 -0.809 -14.424) 14.447 4.302 ( -0.000 8.596 -6.908) 11.028 4.451 ( -0.000 -11.758 -10.783) 15.954 4.497 ( 0.000 0.565 2.144) 2.217 4.693 ( 0.000 -5.463 6.574) 8.548 4.852 ( 0.000 -0.337 1.527) 1.564 4.890 ( 0.000 1.820 1.259) 2.213 5.183 ( 0.000 1.259 0.838) 1.513 5.211 ( 0.000 0.641 3.919) 3.971 5.305 ( -0.000 -0.921 -6.114) 6.183 5.498 ( 0.000 8.989 -2.101) 9.231 5.514 ( -0.000 -1.497 -2.339) 2.776 5.592 ( 0.000 5.620 -2.240) 6.050 5.668 ( -0.000 4.217 -3.249) 5.323 5.824 ( -0.000 -2.731 0.441) 2.767 5.931 ( 0.000 3.696 11.293) 11.882 5.999 ( 0.000 5.194 3.902) 6.497 6.397 ( 0.000 3.168 12.352) 12.752 6.659 ( -0.000 5.130 -11.760) 12.830 7.087 ( -0.000 5.598 -18.570) 19.396 7.427 ( 0.000 -18.081 9.679) 20.509 7.791 ( 0.000 -0.638 11.066) 11.085 7.910 ( -0.000 -7.366 0.715) 7.401 8.269 ( 0.000 -0.173 8.051) 8.053 8.336 ( -0.000 -2.768 -8.192) 8.647 8.643 ( -0.000 1.395 -8.574) 8.687 9.064 ( 0.000 -6.231 6.631) 9.099 9.356 ( 0.000 0.463 8.580) 8.592 9.536 ( 0.000 -1.565 7.341) 7.506 9.920 ( -0.000 2.991 -5.649) 6.392 10.030 ( 0.000 -1.719 5.604) 5.861 10.186 ( -0.000 -12.366 -3.303) 12.799 10.754 ( 0.000 12.501 -3.746) 13.051 10.897 ( 0.000 10.307 -2.946) 10.719 11.626 ( -0.000 -3.714 -9.952) 10.622 11.804 ( 0.000 -2.305 3.161) 3.912 11.899 ( 0.000 3.231 4.326) 5.399 12.248 ( 0.000 -4.045 10.266) 11.034 12.302 ( -0.000 1.860 -4.155) 4.552 12.746 ( -0.000 1.768 -9.534) 9.696 14.551 ( 0.000 -7.657 13.100) 15.174 14.819 ( 0.000 -2.473 5.309) 5.857 15.216 ( -0.000 -1.933 -8.625) 8.839 15.340 ( -0.000 1.193 -8.717) 8.798 15.661 ( 0.000 -4.227 6.880) 8.074 16.358 ( 0.000 -9.075 14.947) 17.486 16.749 ( -0.000 1.500 -24.662) 24.708 17.159 ( -0.000 0.491 -5.537) 5.558 17.645 ( 0.000 5.612 11.574) 12.863 18.087 ( -0.000 6.756 -3.917) 7.810 21.389 ( 0.000 -0.516 1.693) 1.770 21.447 ( -0.000 -0.396 -1.703) 1.749 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 7.966 -13.376 -8.127) 17.562 2.186 ( 5.712 -22.994 -10.200) 25.795 2.470 ( -16.609 -0.971 3.190) 16.941 2.621 ( -14.464 -1.458 12.305) 19.046 2.897 ( 4.860 -6.229 8.229) 11.407 3.151 ( 1.439 1.865 -5.540) 6.020 3.157 ( -2.305 -0.270 1.282) 2.652 3.341 ( 4.818 0.618 1.411) 5.059 3.368 ( -1.558 7.540 1.086) 7.776 3.423 ( 5.194 -2.164 0.582) 5.656 3.538 ( 0.876 7.722 0.851) 7.818 3.679 ( 1.890 0.155 2.994) 3.544 3.742 ( -4.111 0.524 -1.054) 4.276 3.896 ( -5.704 2.315 -4.549) 7.654 3.927 ( 9.498 -5.201 -5.127) 11.981 4.170 ( 1.177 -9.147 -11.187) 14.498 4.310 ( 1.010 3.088 -7.763) 8.416 4.477 ( -10.072 0.436 8.058) 12.906 4.681 ( -3.063 -6.519 7.033) 10.067 4.858 ( -3.157 1.519 -3.239) 4.771 4.984 ( 7.713 0.074 4.243) 8.804 5.214 ( -3.855 2.137 -0.646) 4.455 5.218 ( 1.320 -0.476 3.092) 3.396 5.346 ( 6.648 3.022 2.510) 7.722 5.470 ( 0.945 -1.059 -2.340) 2.736 5.542 ( -1.621 6.933 -2.321) 7.489 5.600 ( 0.422 0.153 0.664) 0.801 5.675 ( -0.276 8.775 -4.255) 9.756 5.861 ( 7.146 -2.712 -1.456) 7.781 6.057 ( -1.615 3.221 5.356) 6.455 6.173 ( 2.969 3.872 13.221) 14.092 6.538 ( -3.061 7.389 -9.640) 12.526 6.598 ( 3.318 -0.428 11.054) 11.549 6.894 ( -0.921 3.745 -16.988) 17.420 7.392 ( 2.922 -16.745 5.345) 17.819 7.792 ( -8.541 3.508 -1.059) 9.294 7.986 ( -0.731 -0.296 14.299) 14.321 8.167 ( -2.291 -2.693 -11.284) 11.825 8.362 ( 4.486 -3.375 2.152) 6.012 8.558 ( -1.581 3.259 -4.990) 6.166 9.157 ( 9.930 -7.829 5.476) 13.780 9.469 ( 0.254 -0.090 8.071) 8.076 9.553 ( -0.460 0.121 -2.840) 2.880 9.787 ( -12.609 7.411 -4.857) 15.411 9.964 ( 3.127 -17.955 -9.889) 20.735 10.108 ( -6.587 -2.407 16.266) 17.713 10.918 ( 10.690 12.933 -3.420) 17.124 11.060 ( 5.624 11.650 3.098) 13.302 11.474 ( -0.597 -1.917 -8.786) 9.012 11.687 ( -12.872 -1.731 2.234) 13.179 12.064 ( 6.184 -0.288 6.305) 8.836 12.233 ( -1.251 -0.544 -4.912) 5.098 12.347 ( 1.583 -4.762 9.473) 10.720 12.597 ( -1.918 -1.237 -12.378) 12.587 14.666 ( 3.005 -9.392 13.130) 16.421 14.821 ( 0.614 -6.017 -1.046) 6.138 15.066 ( -4.763 0.730 -4.511) 6.601 15.195 ( -3.775 4.577 -12.820) 14.126 15.773 ( 3.267 -9.785 12.099) 15.899 16.252 ( -14.628 -2.956 -4.378) 15.553 16.644 ( 10.901 -1.680 -6.012) 12.562 17.020 ( -11.115 3.755 -3.069) 12.127 17.833 ( 15.474 0.299 -4.172) 16.029 18.176 ( -3.200 11.419 7.478) 14.020 21.404 ( -0.387 -0.575 1.810) 1.938 21.418 ( 0.111 -0.784 -2.309) 2.441 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.000 -17.241 -11.423) 20.682 1.789 ( -0.000 -25.155 -12.383) 28.038 2.625 ( 0.000 0.831 1.532) 1.743 2.768 ( -0.000 -4.422 -1.406) 4.640 3.007 ( -0.000 -3.459 -14.026) 14.446 3.010 ( 0.000 -4.855 16.503) 17.202 3.204 ( -0.000 -11.776 1.251) 11.842 3.262 ( -0.000 -2.910 -4.490) 5.350 3.291 ( 0.000 2.660 0.355) 2.684 3.437 ( -0.000 -9.805 -7.607) 12.410 3.580 ( -0.000 -4.114 -5.009) 6.482 3.638 ( 0.000 17.063 4.533) 17.655 3.738 ( 0.000 0.072 2.973) 2.974 3.827 ( 0.000 4.022 0.486) 4.051 3.927 ( 0.000 5.283 0.596) 5.317 4.135 ( -0.000 3.797 -2.274) 4.426 4.198 ( -0.000 1.245 -5.815) 5.946 4.633 ( 0.000 -0.421 9.402) 9.412 4.784 ( 0.000 -6.345 7.596) 9.897 4.850 ( -0.000 -1.377 -3.809) 4.051 4.971 ( 0.000 2.815 4.992) 5.731 5.252 ( -0.000 -5.528 -0.125) 5.530 5.291 ( 0.000 3.505 5.540) 6.555 5.369 ( 0.000 6.591 5.145) 8.361 5.400 ( -0.000 -4.834 -1.705) 5.126 5.600 ( 0.000 -1.497 4.507) 4.749 5.622 ( 0.000 12.217 -1.809) 12.350 5.677 ( -0.000 6.038 -5.080) 7.891 5.801 ( 0.000 0.766 -0.011) 0.766 6.166 ( 0.000 1.916 7.478) 7.719 6.328 ( 0.000 5.203 5.883) 7.854 6.513 ( -0.000 8.861 -6.965) 11.271 6.667 ( -0.000 0.035 -2.685) 2.685 6.752 ( -0.000 0.367 -2.082) 2.114 7.289 ( -0.000 -20.132 5.526) 20.877 7.907 ( 0.000 9.023 -1.103) 9.090 8.018 ( -0.000 -1.648 -12.614) 12.722 8.171 ( 0.000 0.535 13.495) 13.506 8.221 ( -0.000 -6.458 -7.878) 10.186 8.594 ( 0.000 1.794 2.235) 2.866 9.074 ( 0.000 -8.470 4.146) 9.430 9.476 ( -0.000 -7.754 -4.914) 9.180 9.480 ( -0.000 0.760 -8.709) 8.742 9.757 ( -0.000 -8.656 3.164) 9.216 9.908 ( 0.000 11.397 -3.227) 11.845 10.419 ( 0.000 -2.661 25.808) 25.945 10.849 ( -0.000 14.765 -10.890) 18.347 11.097 ( -0.000 -3.557 1.481) 3.853 11.457 ( 0.000 12.409 -0.753) 12.432 11.804 ( -0.000 -4.899 1.323) 5.075 12.084 ( 0.000 -0.310 8.461) 8.467 12.139 ( -0.000 -2.599 -8.041) 8.451 12.413 ( 0.000 -5.242 9.757) 11.076 12.431 ( -0.000 -3.571 -12.989) 13.471 14.659 ( -0.000 -12.663 4.866) 13.566 14.687 ( -0.000 -6.644 -9.584) 11.661 15.053 ( -0.000 1.940 -6.019) 6.324 15.167 ( 0.000 7.666 -2.610) 8.098 15.830 ( 0.000 -12.212 12.389) 17.396 16.302 ( -0.000 5.558 -15.115) 16.105 16.452 ( 0.000 -6.275 3.144) 7.018 17.160 ( 0.000 4.938 1.679) 5.216 17.566 ( -0.000 -1.940 -10.720) 10.894 18.431 ( 0.000 10.731 11.648) 15.838 21.378 ( -0.000 -1.073 -2.551) 2.768 21.417 ( 0.000 -1.189 1.184) 1.678 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 0.000 -0.000 24.124) 24.124 2.181 ( 0.000 -0.000 24.124) 24.124 2.333 ( -0.000 0.000 -6.761) 6.761 2.677 ( -0.000 0.000 -5.311) 5.311 2.724 ( 0.000 -0.000 0.560) 0.560 2.724 ( 0.000 0.000 0.560) 0.560 3.149 ( 0.000 -0.000 -0.806) 0.806 3.149 ( -0.000 0.000 -0.806) 0.806 3.490 ( -0.000 0.000 -3.695) 3.695 3.490 ( -0.000 0.000 -3.695) 3.695 3.498 ( 0.000 -0.000 9.544) 9.544 3.696 ( 0.000 -0.000 29.160) 29.160 3.765 ( -0.000 0.000 -16.752) 16.752 3.951 ( -0.000 0.000 -5.260) 5.260 3.951 ( -0.000 0.000 -5.260) 5.260 4.374 ( 0.000 -0.000 0.488) 0.488 4.374 ( -0.000 0.000 0.488) 0.488 4.441 ( 0.000 -0.000 3.857) 3.857 4.795 ( -0.000 0.000 -1.446) 1.446 4.827 ( 0.000 -0.000 5.574) 5.574 4.827 ( 0.000 -0.000 5.574) 5.574 5.012 ( -0.000 0.000 -2.427) 2.427 5.190 ( 0.000 0.000 -1.139) 1.139 5.190 ( -0.000 0.000 -1.139) 1.139 5.402 ( -0.000 0.000 -3.225) 3.225 5.402 ( -0.000 0.000 -3.225) 3.225 5.748 ( -0.000 0.000 -4.411) 4.411 5.748 ( -0.000 0.000 -4.411) 4.411 5.848 ( 0.000 -0.000 3.907) 3.907 5.872 ( 0.000 -0.000 1.002) 1.002 6.027 ( -0.000 0.000 -12.476) 12.476 6.027 ( -0.000 0.000 -12.476) 12.476 6.980 ( 0.000 -0.000 2.167) 2.167 6.980 ( 0.000 -0.000 2.167) 2.167 7.644 ( 0.000 -0.000 16.448) 16.448 7.918 ( -0.000 0.000 -3.994) 3.994 7.918 ( -0.000 0.000 -3.994) 3.994 8.612 ( 0.000 -0.000 4.754) 4.754 8.612 ( 0.000 -0.000 4.754) 4.754 8.644 ( 0.000 -0.000 3.486) 3.486 9.053 ( 0.000 -0.000 9.307) 9.307 9.053 ( 0.000 -0.000 9.307) 9.307 9.280 ( -0.000 0.000 -6.327) 6.327 9.373 ( -0.000 0.000 -5.056) 5.056 10.010 ( 0.000 -0.000 2.631) 2.631 10.515 ( 0.000 -0.000 -6.229) 6.229 10.515 ( 0.000 0.000 -6.229) 6.229 11.572 ( 0.000 -0.000 3.122) 3.122 11.572 ( 0.000 -0.000 3.122) 3.122 11.720 ( -0.000 0.000 -8.346) 8.346 12.046 ( 0.000 -0.000 0.465) 0.465 12.046 ( -0.000 -0.000 0.465) 0.465 12.079 ( -0.000 0.000 -1.033) 1.033 12.618 ( 0.000 -0.000 6.332) 6.332 14.509 ( 0.000 -0.000 4.018) 4.018 14.509 ( 0.000 -0.000 4.018) 4.018 15.182 ( -0.000 0.000 -0.388) 0.388 15.624 ( 0.000 -0.000 4.051) 4.051 15.624 ( 0.000 -0.000 4.051) 4.051 16.482 ( 0.000 -0.000 7.797) 7.797 16.482 ( -0.000 -0.000 7.797) 7.797 17.745 ( 0.000 -0.000 1.977) 1.977 17.745 ( -0.000 0.000 1.977) 1.977 17.801 ( -0.000 0.000 -25.750) 25.750 21.394 ( 0.000 -0.000 0.517) 0.517 21.442 ( 0.000 -0.000 1.655) 1.655 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -2.195 -1.268 2.591) 3.625 2.336 ( -5.065 -2.924 17.207) 18.174 2.474 ( -12.782 -7.379 -0.301) 14.762 2.531 ( 3.123 1.803 18.115) 18.471 2.775 ( 10.419 6.015 -2.824) 12.357 2.934 ( 7.044 4.067 2.321) 8.458 3.005 ( -3.832 -2.212 3.778) 5.818 3.252 ( 1.290 0.745 4.742) 4.970 3.430 ( -2.289 -1.321 -3.808) 4.635 3.481 ( 2.889 1.668 -1.929) 3.853 3.547 ( -4.636 -2.677 3.978) 6.669 3.583 ( -0.067 -0.039 -9.318) 9.318 3.846 ( 0.909 0.525 -9.845) 9.901 3.968 ( 4.918 2.839 -1.403) 5.850 4.148 ( 10.740 6.201 19.946) 23.486 4.270 ( -5.807 -3.353 -2.667) 7.216 4.275 ( -7.136 -4.120 -1.932) 8.463 4.478 ( -6.858 -3.960 -1.915) 8.148 4.724 ( -4.767 -2.752 6.061) 8.187 4.847 ( 2.976 1.718 2.568) 4.290 4.963 ( 1.427 0.824 -4.960) 5.227 5.066 ( 8.003 4.621 2.231) 9.507 5.128 ( 0.164 0.095 0.334) 0.384 5.283 ( 6.077 3.508 0.060) 7.017 5.349 ( -1.792 -1.035 -2.873) 3.541 5.373 ( -0.502 -0.290 0.432) 0.723 5.657 ( -1.410 -0.814 -3.060) 3.466 5.744 ( 0.145 0.084 -2.229) 2.235 5.841 ( -1.619 -0.935 -9.517) 9.699 5.897 ( 2.041 1.178 0.383) 2.387 5.962 ( 6.617 3.820 2.376) 8.001 5.977 ( 5.209 3.008 -8.025) 10.029 6.895 ( -3.743 -2.161 -5.364) 6.889 7.054 ( 2.701 1.559 -0.128) 3.121 7.701 ( -7.444 -4.298 9.528) 12.832 7.909 ( 1.412 0.815 1.442) 2.177 7.920 ( -0.021 -0.012 -0.082) 0.086 8.527 ( -10.915 -6.302 -2.982) 12.952 8.582 ( -1.758 -1.015 1.131) 2.324 8.704 ( 1.617 0.934 -0.124) 1.871 9.136 ( 2.057 1.188 9.851) 10.133 9.235 ( 0.116 0.067 -0.864) 0.874 9.323 ( 1.771 1.022 10.035) 10.241 9.430 ( 7.910 4.567 11.371) 14.585 10.026 ( -0.883 -0.510 1.161) 1.545 10.102 ( -16.834 -9.719 -8.171) 21.086 10.748 ( 17.510 10.109 -9.214) 22.219 11.475 ( -4.503 -2.600 -14.749) 15.638 11.499 ( -6.813 -3.934 4.833) 9.233 11.782 ( 7.667 4.427 0.643) 8.877 12.039 ( 2.456 1.418 -1.547) 3.230 12.061 ( -1.448 -0.836 1.929) 2.553 12.114 ( -0.262 -0.151 4.854) 4.864 12.688 ( 1.274 0.735 2.494) 2.895 14.570 ( -2.173 -1.255 6.785) 7.234 14.571 ( 0.647 0.374 7.125) 7.164 15.183 ( -4.808 -2.776 4.139) 6.925 15.592 ( 2.323 1.341 1.425) 3.038 15.709 ( 2.480 1.432 -6.988) 7.553 16.357 ( -13.556 -7.826 15.147) 21.782 16.851 ( 10.625 6.134 13.767) 18.440 17.328 ( -14.031 -8.101 -15.493) 22.417 17.611 ( -0.887 -0.512 -15.328) 15.362 17.987 ( 12.524 7.230 -1.634) 14.553 21.392 ( -0.763 -0.440 0.446) 0.987 21.459 ( 0.206 0.119 0.643) 0.686 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -16.425 -9.483 2.277) 19.102 2.254 ( -12.829 -7.407 12.430) 19.337 2.454 ( -0.290 -0.167 10.538) 10.543 2.684 ( 0.897 0.518 5.723) 5.816 3.006 ( 15.897 9.178 -3.112) 18.618 3.046 ( 3.530 2.038 10.813) 11.556 3.162 ( 4.984 2.877 -2.219) 6.168 3.281 ( -4.684 -2.704 -3.264) 6.317 3.314 ( -1.708 -0.986 5.446) 5.793 3.446 ( -7.445 -4.298 1.533) 8.732 3.551 ( 4.559 2.632 0.329) 5.275 3.570 ( 2.681 1.548 0.947) 3.238 3.721 ( -1.618 -0.934 -9.421) 9.605 4.043 ( 2.873 1.659 -1.954) 3.850 4.089 ( -9.212 -5.319 -5.570) 12.007 4.097 ( -4.104 -2.370 -5.835) 7.517 4.202 ( -14.659 -8.463 3.671) 17.320 4.546 ( 9.990 5.768 7.975) 14.024 4.760 ( -0.360 -0.208 4.215) 4.235 4.938 ( 5.199 3.002 2.361) 6.451 4.943 ( 3.057 1.765 -4.942) 6.073 5.199 ( 4.078 2.354 -3.860) 6.089 5.232 ( 6.789 3.920 2.540) 8.240 5.279 ( -0.097 -0.056 -1.738) 1.742 5.368 ( -0.896 -0.517 0.747) 1.276 5.410 ( 5.575 3.218 0.451) 6.453 5.542 ( -2.213 -1.278 -9.682) 10.014 5.685 ( -1.824 -1.053 -3.395) 3.996 5.850 ( 5.438 3.140 5.829) 8.568 5.924 ( 0.558 0.322 -4.085) 4.136 6.078 ( 7.144 4.125 7.440) 11.109 6.128 ( 8.108 4.681 -0.245) 9.366 6.707 ( -3.747 -2.163 -12.092) 12.843 7.057 ( 0.495 0.286 -5.572) 5.601 7.690 ( -3.087 -1.782 7.037) 7.888 7.893 ( -4.133 -2.386 4.538) 6.585 8.006 ( 1.834 1.059 8.201) 8.470 8.192 ( -17.227 -9.946 -5.453) 20.626 8.527 ( -1.167 -0.674 -6.597) 6.733 8.694 ( -0.119 -0.069 -3.234) 3.237 9.263 ( 0.388 0.224 4.735) 4.756 9.364 ( 7.893 4.557 9.626) 13.256 9.411 ( -3.668 -2.118 12.272) 12.982 9.683 ( -15.210 -8.781 -7.947) 19.277 9.831 ( 10.365 5.984 11.479) 16.583 10.034 ( 2.150 1.241 4.691) 5.308 10.958 ( 16.964 9.794 -11.596) 22.763 11.159 ( -4.195 -2.422 -21.564) 22.101 11.419 ( -8.206 -4.738 5.664) 11.039 11.920 ( 2.838 1.639 3.185) 4.570 12.035 ( -2.209 -1.275 0.975) 2.730 12.087 ( 5.190 2.996 -3.736) 7.062 12.191 ( -1.036 -0.598 9.694) 9.767 12.711 ( 0.883 0.510 -3.257) 3.413 14.605 ( -4.949 -2.857 10.712) 12.141 14.693 ( 1.018 0.588 9.297) 9.371 15.086 ( -8.710 -5.029 4.496) 11.016 15.527 ( -5.154 -2.976 -16.122) 17.185 15.759 ( 8.949 5.167 4.994) 11.477 16.333 ( -11.122 -6.421 16.648) 21.026 16.873 ( -11.950 -6.899 -14.987) 20.372 17.198 ( 6.154 3.553 14.837) 16.450 17.384 ( -1.297 -0.749 -16.698) 16.765 18.188 ( 12.705 7.335 -5.822) 15.784 21.379 ( -1.208 -0.698 0.871) 1.645 21.463 ( 0.001 0.000 -0.324) 0.324 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -17.804 -10.279 5.778) 21.355 2.076 ( -21.350 -12.327 13.487) 28.101 2.575 ( 2.689 1.552 3.965) 5.036 2.809 ( 3.514 2.029 3.595) 5.421 2.973 ( -9.908 -5.720 0.749) 11.465 3.204 ( 3.094 1.786 -6.519) 7.433 3.244 ( 2.410 1.392 2.224) 3.562 3.305 ( -6.653 -3.841 3.750) 8.549 3.340 ( 4.809 2.777 5.892) 8.097 3.389 ( 11.074 6.394 -3.638) 13.295 3.454 ( -10.108 -5.836 -5.382) 12.853 3.662 ( 3.632 2.097 4.556) 6.192 3.692 ( -4.278 -2.470 2.932) 5.744 3.852 ( -3.613 -2.086 0.914) 4.271 3.904 ( -4.113 -2.375 -6.235) 7.838 4.103 ( -2.275 -1.313 2.249) 3.458 4.122 ( 3.648 2.106 -0.403) 4.232 4.696 ( 4.148 2.395 -5.072) 6.976 4.787 ( -1.240 -0.716 3.927) 4.180 4.958 ( 3.456 1.995 -3.504) 5.310 5.048 ( -5.361 -3.095 -7.944) 10.071 5.158 ( 10.587 6.113 1.106) 12.275 5.310 ( -2.002 -1.156 0.742) 2.428 5.359 ( 5.600 3.233 -3.665) 7.433 5.428 ( 3.707 2.140 -4.904) 6.509 5.453 ( 3.564 2.058 1.140) 4.270 5.478 ( 3.645 2.104 2.930) 5.128 5.629 ( 0.318 0.184 -1.745) 1.783 5.854 ( -2.131 -1.230 -3.516) 4.291 6.108 ( 8.793 5.077 9.295) 13.766 6.236 ( 4.268 2.464 -3.356) 5.962 6.374 ( 7.231 4.175 15.634) 17.724 6.495 ( -0.222 -0.128 -12.775) 12.778 6.930 ( -2.698 -1.558 -10.616) 11.064 7.746 ( -19.936 -11.510 -6.643) 23.960 7.763 ( 2.904 1.677 4.735) 5.803 7.912 ( -2.428 -1.402 9.429) 9.837 8.151 ( -0.391 -0.226 11.277) 11.286 8.370 ( -2.145 -1.239 -12.886) 13.122 8.634 ( -0.226 -0.130 -5.040) 5.046 9.324 ( -11.049 -6.379 -5.662) 13.958 9.359 ( -0.066 -0.038 7.823) 7.824 9.483 ( -4.427 -2.556 10.902) 12.041 9.651 ( 9.851 5.688 6.995) 13.354 9.886 ( -3.647 -2.106 -0.530) 4.245 10.410 ( 14.619 8.440 15.321) 22.796 10.794 ( -3.290 -1.899 -25.278) 25.562 11.113 ( 11.101 6.409 -9.921) 16.209 11.340 ( -3.924 -2.265 4.314) 6.256 11.905 ( -3.940 -2.275 -1.126) 4.687 12.070 ( -0.625 -0.361 7.168) 7.204 12.126 ( 4.363 2.519 -5.987) 7.825 12.310 ( -0.851 -0.492 12.004) 12.044 12.619 ( -2.377 -1.372 -9.528) 9.916 14.650 ( -5.735 -3.311 13.328) 14.883 14.809 ( -3.389 -1.957 9.645) 10.409 15.010 ( -4.712 -2.720 5.629) 7.829 15.200 ( -4.083 -2.357 -16.131) 16.806 16.019 ( 7.862 4.539 9.870) 13.411 16.190 ( -12.587 -7.267 -5.061) 15.390 16.583 ( -7.410 -4.278 -0.261) 8.560 17.191 ( 1.267 0.731 -12.398) 12.484 17.439 ( 0.795 0.459 12.902) 12.934 18.341 ( 12.374 7.144 -9.137) 16.960 21.371 ( -1.173 -0.677 1.758) 2.219 21.449 ( -0.615 -0.355 -1.025) 1.247 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 0.000 0.551 6.895) 6.917 2.510 ( 0.000 -8.293 10.504) 13.383 2.620 ( 0.000 7.510 -1.201) 7.606 2.641 ( 0.000 -2.939 2.375) 3.779 2.685 ( 0.000 -0.507 10.531) 10.543 2.975 ( 0.000 10.896 3.425) 11.421 3.099 ( 0.000 -7.881 7.920) 11.173 3.253 ( 0.000 -3.798 2.562) 4.581 3.365 ( -0.000 -10.354 -2.680) 10.695 3.485 ( 0.000 -0.450 3.961) 3.987 3.520 ( 0.000 2.973 -1.137) 3.183 3.551 ( -0.000 -6.101 -0.187) 6.104 3.794 ( 0.000 3.601 -1.323) 3.836 3.950 ( -0.000 13.292 -7.164) 15.100 4.129 ( -0.000 -12.042 -5.745) 13.342 4.302 ( -0.000 1.233 -2.241) 2.558 4.385 ( 0.000 8.544 6.716) 10.867 4.465 ( -0.000 1.315 -3.313) 3.565 4.810 ( 0.000 -8.353 4.825) 9.647 4.836 ( 0.000 1.751 1.175) 2.109 4.892 ( -0.000 -0.390 -3.378) 3.401 5.081 ( 0.000 5.092 3.334) 6.086 5.138 ( -0.000 -0.323 -0.027) 0.324 5.283 ( 0.000 7.706 0.971) 7.767 5.335 ( -0.000 1.133 -3.445) 3.627 5.395 ( 0.000 4.259 -0.003) 4.259 5.597 ( -0.000 -3.592 -8.057) 8.821 5.693 ( -0.000 1.759 -7.331) 7.539 5.798 ( 0.000 -2.156 3.781) 4.353 5.873 ( 0.000 -0.328 2.164) 2.189 5.898 ( 0.000 -0.683 0.793) 1.047 6.018 ( 0.000 8.932 4.754) 10.118 6.792 ( -0.000 -4.035 -11.357) 12.052 7.009 ( -0.000 8.144 -10.790) 13.519 7.830 ( 0.000 -11.511 12.281) 16.833 7.842 ( 0.000 -5.045 4.934) 7.056 8.064 ( 0.000 4.935 7.699) 9.144 8.456 ( -0.000 -12.685 -6.090) 14.071 8.546 ( -0.000 -5.120 -3.603) 6.261 8.677 ( -0.000 2.894 -5.508) 6.222 9.195 ( 0.000 -8.616 12.069) 14.829 9.259 ( 0.000 0.182 4.647) 4.651 9.498 ( 0.000 -2.213 10.749) 10.975 9.635 ( 0.000 19.636 16.757) 25.814 10.043 ( 0.000 -1.682 1.742) 2.422 10.070 ( -0.000 -8.257 -9.152) 12.326 10.554 ( -0.000 14.271 -12.192) 18.770 11.200 ( -0.000 -11.269 -18.424) 21.597 11.670 ( 0.000 3.839 2.265) 4.457 11.759 ( 0.000 3.006 4.889) 5.739 11.935 ( -0.000 -5.652 -3.430) 6.612 12.123 ( 0.000 8.433 -2.547) 8.809 12.213 ( 0.000 -1.369 9.666) 9.762 12.702 ( -0.000 2.128 -1.584) 2.653 14.635 ( 0.000 -5.616 11.640) 12.924 14.721 ( 0.000 1.588 9.770) 9.898 15.329 ( 0.000 -0.571 9.920) 9.936 15.465 ( -0.000 -5.680 -7.035) 9.042 15.649 ( -0.000 5.673 -8.552) 10.263 16.561 ( 0.000 -15.171 18.301) 23.772 17.046 ( 0.000 8.144 -2.511) 8.522 17.087 ( -0.000 5.528 -10.702) 12.045 17.468 ( -0.000 -12.253 -6.316) 13.785 17.914 ( -0.000 11.137 -6.410) 12.850 21.400 ( 0.000 -0.743 0.716) 1.032 21.461 ( -0.000 0.172 -0.291) 0.338 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -8.061 -6.504 3.919) 11.075 2.445 ( -6.291 -3.567 4.869) 8.718 2.585 ( -4.842 0.290 10.711) 11.759 2.767 ( -1.000 -1.163 4.182) 4.455 2.850 ( 9.182 9.314 -0.337) 13.084 3.042 ( 4.680 -8.269 3.452) 10.110 3.141 ( -0.822 4.628 -1.788) 5.029 3.202 ( 0.370 -7.216 -2.460) 7.633 3.333 ( 7.621 -9.370 3.494) 12.573 3.502 ( -4.329 -2.022 4.245) 6.391 3.519 ( -1.954 1.200 0.551) 2.358 3.607 ( 2.538 -0.842 9.927) 10.281 3.784 ( -5.321 5.095 -1.764) 7.575 3.936 ( 1.947 -6.281 -6.357) 9.146 4.004 ( -0.292 6.459 -5.590) 8.547 4.134 ( -5.121 1.486 -11.442) 12.624 4.390 ( -8.656 -0.747 1.944) 8.903 4.552 ( 3.582 5.289 -0.667) 6.422 4.797 ( -0.356 -4.119 4.778) 6.318 4.853 ( 1.398 0.497 -1.429) 2.060 4.925 ( 3.656 -0.649 3.991) 5.451 5.145 ( 1.516 3.709 -2.823) 4.901 5.197 ( 4.579 2.525 3.183) 6.122 5.284 ( -1.764 2.546 -2.877) 4.227 5.367 ( 1.530 7.382 -3.490) 8.308 5.405 ( -1.811 -3.960 -7.071) 8.305 5.460 ( 0.180 4.784 0.253) 4.794 5.625 ( 1.482 0.598 -6.399) 6.596 5.901 ( 0.429 1.009 3.845) 3.999 5.912 ( 1.898 1.101 6.054) 6.439 5.989 ( 8.776 -2.480 5.624) 10.714 6.231 ( 2.700 9.382 13.329) 16.521 6.573 ( -3.167 -0.322 -15.858) 16.174 6.917 ( 2.440 6.604 -17.145) 18.534 7.821 ( -5.063 -10.664 11.890) 16.755 7.930 ( 1.361 -8.901 10.880) 14.123 8.188 ( -2.443 4.903 10.276) 11.645 8.193 ( -8.370 -14.645 -6.203) 17.972 8.420 ( -1.019 -3.367 -9.966) 10.569 8.615 ( 1.365 1.233 -8.836) 9.025 9.337 ( 8.557 -8.445 12.057) 17.027 9.346 ( 0.212 0.274 8.488) 8.496 9.569 ( -1.436 -1.698 4.801) 5.291 9.763 ( -14.813 -1.578 -9.789) 17.825 9.997 ( -2.684 9.131 12.776) 15.931 10.126 ( 3.770 5.777 13.236) 14.926 10.641 ( 14.877 10.737 -14.063) 23.116 10.862 ( -0.147 -7.203 -21.399) 22.580 11.628 ( -10.880 1.264 4.873) 11.988 11.826 ( 3.839 -7.943 -3.813) 9.611 11.960 ( 7.647 1.804 4.029) 8.830 12.141 ( -2.081 8.958 -3.811) 9.955 12.323 ( -0.196 -1.483 10.533) 10.639 12.667 ( -0.854 1.930 -6.419) 6.757 14.747 ( -0.269 -6.559 14.603) 16.011 14.845 ( -1.240 -0.085 11.195) 11.264 15.211 ( -8.615 -3.839 -2.933) 9.877 15.363 ( -2.098 -2.337 -15.244) 15.565 15.752 ( 7.760 2.282 12.070) 14.530 16.535 ( -10.788 -9.239 -3.207) 14.561 16.756 ( 0.935 -2.439 -6.614) 7.111 17.195 ( -5.736 -7.868 -9.506) 13.608 17.441 ( 2.087 12.067 15.123) 19.460 17.974 ( 9.830 7.269 -10.302) 15.988 21.401 ( -0.621 -0.642 1.298) 1.576 21.454 ( 0.095 -0.055 -1.096) 1.102 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -18.645 -2.444 4.726) 19.389 2.426 ( -7.506 -10.924 7.183) 15.075 2.527 ( -5.579 -9.608 4.674) 12.054 2.779 ( 1.253 -8.290 -4.469) 9.501 2.993 ( 3.753 3.259 -0.415) 4.987 3.060 ( 6.547 6.931 -4.977) 10.755 3.160 ( 3.541 -1.371 0.349) 3.813 3.224 ( 3.030 -2.194 -2.283) 4.383 3.355 ( -2.215 -2.948 5.099) 6.292 3.430 ( 1.171 4.829 -3.689) 6.189 3.562 ( -6.530 0.472 2.778) 7.112 3.664 ( -0.061 -2.875 -2.065) 3.540 3.765 ( 3.046 -2.313 9.734) 10.459 3.819 ( -2.450 -2.019 -6.888) 7.585 3.989 ( -6.513 7.875 -2.469) 10.513 4.072 ( 5.352 2.357 2.036) 6.192 4.297 ( -11.598 -1.503 9.182) 14.869 4.558 ( 5.062 -3.224 -8.238) 10.192 4.814 ( 0.395 -3.492 3.190) 4.746 4.838 ( 0.115 -3.904 -3.216) 5.060 5.063 ( -2.749 3.187 -3.611) 5.546 5.095 ( 5.516 3.824 0.583) 6.737 5.251 ( 1.699 0.205 -0.947) 1.956 5.297 ( 4.271 -0.884 -3.353) 5.501 5.382 ( -0.022 7.454 -1.124) 7.538 5.429 ( 7.731 4.465 2.918) 9.392 5.523 ( -1.431 5.046 1.221) 5.386 5.599 ( 2.250 -0.715 -1.456) 2.774 5.895 ( -4.712 3.345 1.216) 5.905 6.044 ( 7.725 0.052 -3.374) 8.430 6.225 ( 6.178 0.965 13.083) 14.501 6.337 ( -1.278 2.670 -14.411) 14.712 6.561 ( 4.485 6.970 17.868) 19.697 6.776 ( 1.386 3.988 -17.172) 17.683 7.776 ( -5.277 -11.389 3.600) 13.058 7.801 ( -10.568 -12.343 -4.820) 16.949 8.049 ( -1.115 -4.085 13.700) 14.340 8.210 ( -2.458 -2.980 -13.878) 14.405 8.347 ( -2.173 3.915 11.042) 11.915 8.529 ( 2.481 0.107 -9.259) 9.586 9.415 ( -14.978 1.793 -8.009) 17.079 9.465 ( 0.406 0.144 8.825) 8.836 9.550 ( 1.988 -2.056 -0.039) 2.860 9.575 ( 9.815 -5.638 5.335) 12.513 10.055 ( -10.362 -3.869 14.234) 18.026 10.368 ( 4.326 -8.164 -9.909) 13.548 10.632 ( 2.842 16.531 0.171) 16.775 10.848 ( 16.201 12.273 -10.860) 23.044 11.518 ( -11.511 -1.498 5.558) 12.870 11.756 ( 5.559 -12.084 -4.341) 13.992 12.122 ( -2.447 8.058 -5.303) 9.952 12.132 ( 3.943 0.805 6.233) 7.419 12.451 ( 0.910 -1.472 11.551) 11.680 12.543 ( -3.302 0.338 -10.119) 10.649 14.847 ( -4.137 -4.790 12.311) 13.842 14.973 ( 1.345 -2.714 11.838) 12.220 15.008 ( -7.917 -4.688 -11.026) 14.360 15.102 ( -2.604 -0.069 -8.044) 8.455 16.062 ( 8.245 -4.206 17.190) 19.524 16.145 ( -10.505 -4.220 -17.549) 20.884 16.734 ( -10.631 -0.598 5.205) 11.852 16.973 ( 5.767 -7.127 -8.221) 12.314 17.716 ( -5.120 12.652 13.482) 19.185 18.061 ( 14.554 4.470 -11.879) 19.311 21.405 ( -0.831 -0.389 1.966) 2.169 21.434 ( -0.115 -0.436 -1.685) 1.744 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -0.000 -14.596 -1.668) 14.691 2.637 ( -0.000 -1.303 0.511) 1.400 2.717 ( -0.000 0.300 -6.810) 6.816 2.812 ( 0.000 12.238 8.759) 15.049 2.833 ( -0.000 -13.585 -2.748) 13.861 2.899 ( 0.000 -1.703 7.610) 7.798 3.180 ( 0.000 -0.722 2.814) 2.905 3.214 ( 0.000 -7.652 6.126) 9.802 3.272 ( 0.000 10.162 1.021) 10.213 3.531 ( -0.000 -6.859 2.228) 7.212 3.549 ( -0.000 -5.980 0.554) 6.006 3.711 ( 0.000 -1.909 8.554) 8.764 3.767 ( -0.000 -0.851 -5.435) 5.501 3.853 ( 0.000 -0.087 2.859) 2.860 3.977 ( -0.000 -1.226 -15.232) 15.281 4.049 ( -0.000 10.966 -4.797) 11.969 4.466 ( -0.000 -4.379 -9.341) 10.317 4.493 ( 0.000 3.965 3.583) 5.345 4.842 ( 0.000 -0.295 2.790) 2.805 4.864 ( 0.000 0.918 0.376) 0.992 4.927 ( 0.000 -3.782 6.882) 7.853 5.128 ( -0.000 3.243 -4.583) 5.614 5.231 ( 0.000 2.683 4.126) 4.922 5.280 ( -0.000 -3.054 -2.830) 4.164 5.313 ( -0.000 4.043 -2.366) 4.684 5.387 ( 0.000 10.113 -3.840) 10.817 5.502 ( -0.000 0.834 -1.589) 1.795 5.571 ( 0.000 5.110 -1.067) 5.220 5.881 ( -0.000 -2.990 -0.297) 3.005 5.975 ( 0.000 4.163 4.027) 5.792 6.093 ( 0.000 -1.053 17.113) 17.146 6.409 ( -0.000 3.343 -16.232) 16.572 6.484 ( 0.000 7.783 17.848) 19.471 6.715 ( -0.000 8.064 -21.115) 22.602 7.881 ( 0.000 -18.447 10.911) 21.432 7.977 ( -0.000 -10.320 2.235) 10.559 8.101 ( 0.000 -7.983 6.179) 10.095 8.262 ( -0.000 -3.869 -12.055) 12.661 8.369 ( 0.000 1.619 9.750) 9.884 8.481 ( -0.000 2.920 -11.343) 11.713 9.323 ( 0.000 -11.148 10.832) 15.543 9.462 ( 0.000 0.293 9.282) 9.287 9.557 ( -0.000 -0.187 -5.326) 5.330 9.768 ( -0.000 2.408 -10.425) 10.700 10.269 ( 0.000 -5.200 21.151) 21.781 10.287 ( -0.000 -2.078 -1.872) 2.797 10.435 ( -0.000 15.595 -8.255) 17.645 10.624 ( -0.000 10.389 -10.054) 14.458 11.644 ( -0.000 -8.841 -5.916) 10.638 11.888 ( 0.000 -1.616 4.273) 4.568 11.888 ( 0.000 4.912 5.031) 7.031 12.169 ( -0.000 6.909 -5.234) 8.668 12.432 ( 0.000 -2.531 10.002) 10.317 12.591 ( -0.000 1.452 -9.694) 9.803 14.883 ( 0.000 -7.961 17.051) 18.818 14.955 ( 0.000 -4.782 6.835) 8.342 15.139 ( -0.000 -2.639 -10.434) 10.762 15.183 ( -0.000 -1.179 -14.737) 14.784 15.918 ( 0.000 -2.776 21.971) 22.146 16.364 ( -0.000 5.002 -27.187) 27.643 16.740 ( 0.000 -14.936 12.883) 19.725 17.096 ( -0.000 -3.598 -8.496) 9.227 17.661 ( 0.000 5.589 5.086) 7.557 17.868 ( 0.000 13.273 -2.519) 13.510 21.419 ( 0.000 -0.372 1.636) 1.678 21.433 ( -0.000 -0.472 -1.664) 1.729 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 0.000 -0.000 4.712) 4.712 2.511 ( -0.000 0.000 -2.909) 2.909 2.750 ( 0.000 -0.000 5.417) 5.417 2.750 ( 0.000 -0.000 5.417) 5.417 2.798 ( 0.000 -0.000 2.681) 2.681 2.798 ( -0.000 0.000 2.681) 2.681 3.321 ( 0.000 -0.000 6.489) 6.489 3.321 ( 0.000 -0.000 6.489) 6.489 3.490 ( 0.000 -0.000 4.480) 4.480 3.586 ( 0.000 -0.000 11.738) 11.738 3.586 ( 0.000 -0.000 11.738) 11.738 3.654 ( -0.000 0.000 -8.011) 8.011 3.654 ( -0.000 0.000 -8.011) 8.011 3.702 ( 0.000 -0.000 0.630) 0.630 4.165 ( -0.000 0.000 -12.835) 12.835 4.165 ( -0.000 0.000 -12.835) 12.835 4.390 ( 0.000 -0.000 4.489) 4.489 4.408 ( -0.000 0.000 -2.173) 2.173 4.795 ( -0.000 0.000 -3.306) 3.306 4.822 ( -0.000 0.000 -0.071) 0.071 5.030 ( 0.000 -0.000 4.916) 4.916 5.030 ( 0.000 -0.000 4.916) 4.916 5.180 ( 0.000 -0.000 -1.134) 1.134 5.180 ( -0.000 0.000 -1.134) 1.134 5.334 ( 0.000 -0.000 0.200) 0.200 5.334 ( -0.000 -0.000 0.200) 0.200 5.541 ( -0.000 0.000 -9.197) 9.197 5.541 ( -0.000 0.000 -9.197) 9.197 5.917 ( 0.000 -0.000 0.580) 0.580 5.926 ( 0.000 -0.000 0.423) 0.423 5.987 ( 0.000 -0.000 15.402) 15.402 5.987 ( 0.000 -0.000 15.402) 15.402 6.702 ( -0.000 0.000 -17.713) 17.713 6.702 ( -0.000 0.000 -17.713) 17.713 8.029 ( 0.000 -0.000 12.190) 12.190 8.029 ( 0.000 -0.000 12.190) 12.190 8.167 ( 0.000 -0.000 11.427) 11.427 8.495 ( -0.000 0.000 -6.906) 6.906 8.521 ( -0.000 0.000 -10.043) 10.043 8.521 ( -0.000 0.000 -10.043) 10.043 9.341 ( 0.000 -0.000 8.548) 8.548 9.557 ( 0.000 -0.000 15.952) 15.952 9.557 ( 0.000 -0.000 15.952) 15.952 9.605 ( 0.000 -0.000 1.664) 1.664 10.128 ( 0.000 0.000 -13.930) 13.930 10.128 ( -0.000 0.000 -13.930) 13.930 10.162 ( 0.000 -0.000 14.261) 14.261 11.011 ( -0.000 0.000 -24.639) 24.639 11.754 ( 0.000 -0.000 6.170) 6.170 11.754 ( 0.000 -0.000 6.170) 6.170 11.969 ( 0.000 0.000 -4.553) 4.553 11.969 ( -0.000 0.000 -4.553) 4.553 12.347 ( 0.000 -0.000 10.067) 10.067 12.650 ( -0.000 0.000 -4.672) 4.672 14.853 ( 0.000 -0.000 14.033) 14.033 14.853 ( 0.000 -0.000 14.033) 14.033 15.406 ( -0.000 0.000 -13.346) 13.346 15.406 ( -0.000 0.000 -13.346) 13.346 15.578 ( 0.000 -0.000 22.259) 22.259 16.672 ( -0.000 0.000 -33.191) 33.191 17.041 ( 0.000 -0.000 18.153) 18.153 17.041 ( 0.000 -0.000 18.153) 18.153 17.594 ( 0.000 0.000 -10.172) 10.172 17.594 ( -0.000 0.000 -10.172) 10.172 21.415 ( 0.000 -0.000 0.830) 0.830 21.452 ( -0.000 0.000 -0.820) 0.820 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -4.777 -2.758 0.398) 5.531 2.523 ( 6.475 3.738 3.826) 8.398 2.679 ( -4.303 -2.484 1.292) 5.134 2.700 ( 1.972 1.139 -1.134) 2.544 2.921 ( 1.618 0.934 5.591) 5.894 2.959 ( 6.059 3.498 -1.846) 7.235 3.191 ( -9.452 -5.457 5.135) 12.062 3.352 ( -7.839 -4.526 -6.087) 10.908 3.455 ( -7.193 -4.153 -4.657) 9.522 3.564 ( 4.861 2.807 5.246) 7.683 3.614 ( -0.165 -0.095 2.770) 2.777 3.666 ( -4.189 -2.418 6.376) 8.003 3.791 ( -0.130 -0.075 16.414) 16.414 3.853 ( 7.896 4.559 0.645) 9.140 3.928 ( -3.447 -1.990 -13.592) 14.163 3.971 ( -2.498 -1.442 -13.075) 13.390 4.411 ( 0.685 0.395 1.805) 1.971 4.453 ( 4.614 2.664 -2.726) 5.985 4.820 ( 2.591 1.496 1.166) 3.211 4.838 ( 1.658 0.957 -0.887) 2.110 5.028 ( -1.572 -0.908 6.574) 6.820 5.077 ( -3.055 -1.764 -4.836) 5.986 5.183 ( 5.454 3.149 3.965) 7.442 5.232 ( 4.452 2.570 -4.213) 6.647 5.297 ( -3.278 -1.892 3.101) 4.893 5.368 ( -3.134 -1.809 -7.336) 8.180 5.425 ( 2.755 1.590 4.700) 5.675 5.514 ( 4.390 2.535 -6.470) 8.220 5.911 ( -1.300 -0.750 0.704) 1.658 5.939 ( 1.991 1.149 -0.224) 2.310 6.164 ( 0.286 0.165 17.428) 17.431 6.321 ( 6.491 3.748 20.340) 21.677 6.374 ( -3.724 -2.150 -19.574) 20.040 6.587 ( 6.965 4.021 -20.373) 21.903 8.097 ( -7.121 -4.111 13.361) 15.688 8.210 ( -6.773 -3.910 8.051) 11.224 8.249 ( -1.416 -0.817 7.214) 7.397 8.287 ( -6.315 -3.646 -2.305) 7.648 8.318 ( -2.978 -1.719 -11.660) 12.157 8.461 ( 3.425 1.977 -11.565) 12.223 9.458 ( 0.102 0.059 9.534) 9.534 9.563 ( -0.159 -0.092 -6.535) 6.537 9.612 ( -2.550 -1.472 13.703) 14.015 9.694 ( -12.612 -7.282 -13.080) 19.575 9.994 ( 11.983 6.918 17.140) 22.028 10.254 ( 15.229 8.793 -14.183) 22.592 10.358 ( -1.475 -0.852 20.040) 20.113 10.653 ( -4.215 -2.433 -25.076) 25.544 11.724 ( -6.866 -3.964 6.237) 10.087 11.884 ( 1.893 1.093 -5.855) 6.250 11.933 ( 2.975 1.717 1.209) 3.641 11.977 ( 5.579 3.221 -0.279) 6.448 12.464 ( -0.255 -0.147 9.745) 9.749 12.570 ( -0.511 -0.295 -7.924) 7.946 15.008 ( -3.010 -1.738 14.441) 14.853 15.018 ( -1.290 -0.745 15.394) 15.466 15.179 ( -3.940 -2.275 -11.264) 12.148 15.201 ( -3.298 -1.904 -16.678) 17.107 15.941 ( 4.812 2.778 25.735) 26.328 16.271 ( -0.560 -0.323 -30.132) 30.139 17.029 ( -11.168 -6.448 15.177) 19.916 17.203 ( -11.298 -6.523 -12.994) 18.413 17.465 ( 8.444 4.875 16.040) 18.771 17.693 ( 13.046 7.532 -13.366) 20.139 21.423 ( -0.374 -0.216 1.228) 1.301 21.440 ( -0.028 -0.016 -1.225) 1.226 =================== 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 3853.685 3853.685 5151.927 0.000 -0.000 0.000 3/22638 20.0 478.928 478.928 653.446 0.000 -0.000 0.000 3/22638 30.0 137.363 137.363 184.284 0.000 -0.000 0.000 3/22638 40.0 62.433 62.433 82.503 0.000 -0.000 0.000 3/22638 50.0 36.674 36.674 47.899 0.000 -0.000 0.000 3/22638 60.0 24.964 24.964 32.344 0.000 -0.000 0.000 3/22638 70.0 18.594 18.594 23.963 0.000 -0.000 0.000 3/22638 80.0 14.695 14.695 18.867 0.000 -0.000 0.000 3/22638 90.0 12.104 12.104 15.498 0.000 -0.000 0.000 3/22638 100.0 10.275 10.275 13.129 0.000 -0.000 0.000 3/22638 110.0 8.925 8.925 11.385 0.000 -0.000 0.000 3/22638 120.0 7.890 7.890 10.053 0.000 -0.000 0.000 3/22638 130.0 7.074 7.074 9.006 0.000 -0.000 0.000 3/22638 140.0 6.415 6.415 8.162 0.000 -0.000 0.000 3/22638 150.0 5.872 5.872 7.469 0.000 -0.000 0.000 3/22638 160.0 5.416 5.416 6.889 0.000 -0.000 0.000 3/22638 170.0 5.029 5.029 6.397 0.000 -0.000 0.000 3/22638 180.0 4.696 4.696 5.974 0.000 -0.000 0.000 3/22638 190.0 4.405 4.405 5.606 0.000 -0.000 0.000 3/22638 200.0 4.150 4.150 5.283 0.000 -0.000 0.000 3/22638 210.0 3.924 3.924 4.997 0.000 -0.000 0.000 3/22638 220.0 3.722 3.722 4.742 0.000 -0.000 0.000 3/22638 230.0 3.541 3.541 4.514 0.000 -0.000 0.000 3/22638 240.0 3.377 3.377 4.307 0.000 -0.000 0.000 3/22638 250.0 3.229 3.229 4.119 0.000 -0.000 0.000 3/22638 260.0 3.093 3.093 3.948 0.000 -0.000 0.000 3/22638 270.0 2.968 2.968 3.791 0.000 -0.000 0.000 3/22638 280.0 2.854 2.854 3.646 0.000 -0.000 0.000 3/22638 290.0 2.748 2.748 3.512 0.000 -0.000 0.000 3/22638 300.0 2.650 2.650 3.388 0.000 -0.000 0.000 3/22638 310.0 2.559 2.559 3.273 0.000 -0.000 0.000 3/22638 320.0 2.474 2.474 3.166 0.000 -0.000 0.000 3/22638 330.0 2.395 2.395 3.066 0.000 -0.000 0.000 3/22638 340.0 2.321 2.321 2.972 0.000 -0.000 0.000 3/22638 350.0 2.251 2.251 2.884 0.000 -0.000 0.000 3/22638 360.0 2.186 2.186 2.801 0.000 -0.000 0.000 3/22638 370.0 2.124 2.124 2.722 0.000 -0.000 0.000 3/22638 380.0 2.066 2.066 2.648 0.000 -0.000 0.000 3/22638 390.0 2.011 2.011 2.578 0.000 -0.000 0.000 3/22638 400.0 1.959 1.959 2.512 0.000 -0.000 0.000 3/22638 410.0 1.909 1.909 2.449 0.000 -0.000 0.000 3/22638 420.0 1.862 1.862 2.390 0.000 -0.000 0.000 3/22638 430.0 1.817 1.817 2.333 0.000 -0.000 0.000 3/22638 440.0 1.775 1.775 2.279 0.000 -0.000 0.000 3/22638 450.0 1.734 1.734 2.227 0.000 -0.000 0.000 3/22638 460.0 1.696 1.696 2.177 0.000 -0.000 0.000 3/22638 470.0 1.659 1.659 2.130 0.000 -0.000 0.000 3/22638 480.0 1.623 1.623 2.085 0.000 -0.000 0.000 3/22638 490.0 1.589 1.589 2.042 0.000 -0.000 0.000 3/22638 500.0 1.557 1.557 2.000 0.000 -0.000 0.000 3/22638 510.0 1.525 1.525 1.961 0.000 -0.000 0.000 3/22638 520.0 1.495 1.495 1.922 0.000 -0.000 0.000 3/22638 530.0 1.467 1.467 1.885 0.000 -0.000 0.000 3/22638 540.0 1.439 1.439 1.850 0.000 -0.000 0.000 3/22638 550.0 1.412 1.412 1.816 0.000 -0.000 0.000 3/22638 560.0 1.387 1.387 1.783 0.000 -0.000 0.000 3/22638 570.0 1.362 1.362 1.752 0.000 -0.000 0.000 3/22638 580.0 1.338 1.338 1.721 0.000 -0.000 0.000 3/22638 590.0 1.315 1.315 1.692 0.000 -0.000 0.000 3/22638 600.0 1.293 1.293 1.663 0.000 -0.000 0.000 3/22638 610.0 1.271 1.271 1.636 0.000 -0.000 0.000 3/22638 620.0 1.250 1.250 1.609 0.000 -0.000 0.000 3/22638 630.0 1.230 1.230 1.583 0.000 -0.000 0.000 3/22638 640.0 1.211 1.211 1.558 0.000 -0.000 0.000 3/22638 650.0 1.192 1.192 1.534 0.000 -0.000 0.000 3/22638 660.0 1.173 1.173 1.511 0.000 -0.000 0.000 3/22638 670.0 1.156 1.156 1.488 0.000 -0.000 0.000 3/22638 680.0 1.139 1.139 1.466 0.000 -0.000 0.000 3/22638 690.0 1.122 1.122 1.444 0.000 -0.000 0.000 3/22638 700.0 1.106 1.106 1.424 0.000 -0.000 0.000 3/22638 710.0 1.090 1.090 1.403 0.000 -0.000 0.000 3/22638 720.0 1.075 1.075 1.384 0.000 -0.000 0.000 3/22638 730.0 1.060 1.060 1.365 0.000 -0.000 0.000 3/22638 740.0 1.045 1.045 1.346 0.000 -0.000 0.000 3/22638 750.0 1.031 1.031 1.328 0.000 -0.000 0.000 3/22638 760.0 1.017 1.017 1.311 0.000 -0.000 0.000 3/22638 770.0 1.004 1.004 1.293 0.000 -0.000 0.000 3/22638 780.0 0.991 0.991 1.277 0.000 -0.000 0.000 3/22638 790.0 0.978 0.978 1.260 0.000 -0.000 0.000 3/22638 800.0 0.966 0.966 1.245 0.000 -0.000 0.000 3/22638 810.0 0.954 0.954 1.229 0.000 -0.000 0.000 3/22638 820.0 0.942 0.942 1.214 0.000 -0.000 0.000 3/22638 830.0 0.931 0.931 1.199 0.000 -0.000 0.000 3/22638 840.0 0.920 0.920 1.185 0.000 -0.000 0.000 3/22638 850.0 0.909 0.909 1.171 0.000 -0.000 0.000 3/22638 860.0 0.898 0.898 1.157 0.000 -0.000 0.000 3/22638 870.0 0.888 0.888 1.144 0.000 -0.000 0.000 3/22638 880.0 0.878 0.878 1.131 0.000 -0.000 0.000 3/22638 890.0 0.868 0.868 1.118 0.000 -0.000 0.000 3/22638 900.0 0.858 0.858 1.106 0.000 -0.000 0.000 3/22638 910.0 0.849 0.849 1.094 0.000 -0.000 0.000 3/22638 920.0 0.839 0.839 1.082 0.000 -0.000 0.000 3/22638 930.0 0.830 0.830 1.070 0.000 -0.000 0.000 3/22638 940.0 0.821 0.821 1.059 0.000 -0.000 0.000 3/22638 950.0 0.813 0.813 1.047 0.000 -0.000 0.000 3/22638 960.0 0.804 0.804 1.036 0.000 -0.000 0.000 3/22638 970.0 0.796 0.796 1.026 0.000 -0.000 0.000 3/22638 980.0 0.788 0.788 1.015 0.000 -0.000 0.000 3/22638 990.0 0.780 0.780 1.005 0.000 -0.000 0.000 3/22638 1000.0 0.772 0.772 0.995 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 2026-01-08 00:15:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|