----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:28:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.777841789825538 2.758488243501212 3.818480676666663 b -4.777841789825528 2.758488243501212 3.818480676666663 c 0.000000000000000 -5.516976487002424 3.818480676666663 Atomic positions (fractional): *1 Sr 0.61859999544558 0.25000000000000 0.88140000455442 87.620 2 Sr 0.25000000000000 0.88140000455442 0.61859999544558 87.620 3 Sr 0.11859999544558 0.38140000455442 0.75000000000000 87.620 4 Sr 0.75000000000000 0.11859999544558 0.38140000455442 87.620 5 Sr 0.38140000455442 0.75000000000000 0.11859999544558 87.620 6 Sr 0.88140000455442 0.61859999544558 0.25000000000000 87.620 *7 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 8 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 *9 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 10 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 *11 O 0.78849842421350 0.45902029998841 0.59373737355545 15.999 12 O 0.54097970001159 0.40626262644455 0.21150157578650 15.999 13 O 0.71150157578650 0.90626262644455 0.04097970001159 15.999 14 O 0.90626262644455 0.04097970001160 0.71150157578650 15.999 15 O 0.04097970001159 0.71150157578650 0.90626262644455 15.999 16 O 0.45902029998841 0.59373737355545 0.78849842421350 15.999 17 O 0.09373737355545 0.95902029998841 0.28849842421350 15.999 18 O 0.21150157578650 0.54097970001160 0.40626262644455 15.999 19 O 0.28849842421350 0.09373737355545 0.95902029998841 15.999 20 O 0.95902029998841 0.28849842421350 0.09373737355545 15.999 21 O 0.59373737355545 0.78849842421350 0.45902029998841 15.999 22 O 0.40626262644455 0.21150157578650 0.54097970001159 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.555683579651067 0.000000000000000 0.000000000000000 b -4.777841789825533 8.275464730503645 0.000000000000000 c 0.000000000000000 0.000000000000000 11.455442030000000 Atomic positions (fractional): *1 Sr 0.03526666211225 0.70193332877892 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.96473333788775 0.58333333333333 87.620 > 2 3 Sr 0.70193332877892 0.66666666666667 0.41666666666667 87.620 > 3 4 Sr 0.33333333333333 0.03526666211225 0.41666666666667 87.620 > 4 5 Sr 0.96473333788775 0.29806667122108 0.41666666666667 87.620 > 5 6 Sr 0.29806667122108 0.33333333333333 0.58333333333333 87.620 > 6 7 Sr 0.70193332877892 0.03526666211225 0.91666666666667 87.620 > 1 8 Sr 0.33333333333333 0.29806667122108 0.91666666666667 87.620 > 2 9 Sr 0.36859999544558 0.00000000000000 0.75000000000000 87.620 > 3 10 Sr 0.00000000000000 0.36859999544558 0.75000000000000 87.620 > 4 11 Sr 0.63140000455442 0.63140000455442 0.75000000000000 87.620 > 5 12 Sr 0.96473333788775 0.66666666666667 0.91666666666667 87.620 > 6 13 Sr 0.36859999544558 0.36859999544558 0.25000000000000 87.620 > 1 14 Sr 0.00000000000000 0.63140000455442 0.25000000000000 87.620 > 2 15 Sr 0.03526666211225 0.33333333333333 0.08333333333333 87.620 > 3 16 Sr 0.66666666666667 0.70193332877892 0.08333333333333 87.620 > 4 17 Sr 0.29806667122108 0.96473333788775 0.08333333333333 87.620 > 5 18 Sr 0.63140000455442 0.00000000000000 0.25000000000000 87.620 > 6 *19 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 7 20 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 8 21 In 0.66666666666667 0.33333333333333 0.58333333333333 114.818 > 7 22 In 0.66666666666667 0.33333333333333 0.08333333333333 114.818 > 8 23 In 0.33333333333333 0.66666666666667 0.91666666666667 114.818 > 7 24 In 0.33333333333333 0.66666666666667 0.41666666666667 114.818 > 8 *25 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 9 26 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 10 27 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 9 28 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 10 29 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 9 30 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 10 *31 O 0.17474639162771 0.02001465903034 0.61375203258578 15.999 > 11 32 O 0.15473173259738 0.17474639162771 0.38624796741422 15.999 > 12 33 O 0.15858694170562 0.51193493406929 0.55291463408088 15.999 > 13 34 O 0.35334799236367 0.84141305829438 0.55291463408088 15.999 > 14 35 O 0.48806506593071 0.64665200763633 0.55291463408088 15.999 > 15 36 O 0.84526826740262 0.82525360837229 0.61375203258578 15.999 > 16 37 O 0.64665200763633 0.15858694170562 0.44708536591912 15.999 > 17 38 O 0.82525360837229 0.97998534096966 0.38624796741422 15.999 > 18 39 O 0.84141305829438 0.48806506593071 0.44708536591912 15.999 > 19 40 O 0.51193493406929 0.35334799236367 0.44708536591912 15.999 > 20 41 O 0.97998534096966 0.15473173259738 0.61375203258578 15.999 > 21 42 O 0.02001465903034 0.84526826740262 0.38624796741422 15.999 > 22 43 O 0.84141305829438 0.35334799236367 0.94708536591912 15.999 > 11 44 O 0.82139839926404 0.50807972496105 0.71958130074755 15.999 > 12 45 O 0.82525360837229 0.84526826740262 0.88624796741422 15.999 > 13 46 O 0.02001465903034 0.17474639162771 0.88624796741422 15.999 > 14 47 O 0.15473173259738 0.97998534096966 0.88624796741422 15.999 > 15 48 O 0.51193493406929 0.15858694170562 0.94708536591912 15.999 > 16 49 O 0.31331867430300 0.49192027503895 0.78041869925245 15.999 > 17 50 O 0.49192027503895 0.31331867430300 0.71958130074755 15.999 > 18 51 O 0.50807972496105 0.82139839926404 0.78041869925245 15.999 > 19 52 O 0.17860160073596 0.68668132569700 0.78041869925245 15.999 > 20 53 O 0.64665200763633 0.48806506593071 0.94708536591912 15.999 > 21 54 O 0.68668132569700 0.17860160073596 0.71958130074755 15.999 > 22 55 O 0.50807972496105 0.68668132569700 0.28041869925245 15.999 > 11 56 O 0.48806506593071 0.84141305829438 0.05291463408088 15.999 > 12 57 O 0.49192027503895 0.17860160073596 0.21958130074755 15.999 > 13 58 O 0.68668132569700 0.50807972496105 0.21958130074755 15.999 > 14 59 O 0.82139839926404 0.31331867430300 0.21958130074755 15.999 > 15 60 O 0.17860160073596 0.49192027503895 0.28041869925245 15.999 > 16 61 O 0.97998534096966 0.82525360837229 0.11375203258578 15.999 > 17 62 O 0.15858694170562 0.64665200763633 0.05291463408088 15.999 > 18 63 O 0.17474639162771 0.15473173259738 0.11375203258578 15.999 > 19 64 O 0.84526826740262 0.02001465903034 0.11375203258578 15.999 > 20 65 O 0.31331867430300 0.82139839926404 0.28041869925245 15.999 > 21 66 O 0.35334799236367 0.51193493406929 0.05291463408088 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.555683579651067 0.000000000000000 0.000000000000000 b -4.777841789825533 8.275464730503645 0.000000000000000 c 0.000000000000000 0.000000000000000 11.455442030000000 Atomic positions (fractional): *1 Sr 0.03526666211225 0.70193332877892 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.96473333788775 0.58333333333333 87.620 > 2 3 Sr 0.70193332877892 0.66666666666667 0.41666666666667 87.620 > 3 4 Sr 0.33333333333333 0.03526666211225 0.41666666666667 87.620 > 4 5 Sr 0.96473333788775 0.29806667122108 0.41666666666667 87.620 > 5 6 Sr 0.29806667122108 0.33333333333333 0.58333333333333 87.620 > 6 7 Sr 0.70193332877892 0.03526666211225 0.91666666666667 87.620 > 1 8 Sr 0.33333333333333 0.29806667122108 0.91666666666667 87.620 > 2 9 Sr 0.36859999544558 0.00000000000000 0.75000000000000 87.620 > 3 10 Sr 0.00000000000000 0.36859999544558 0.75000000000000 87.620 > 4 11 Sr 0.63140000455442 0.63140000455442 0.75000000000000 87.620 > 5 12 Sr 0.96473333788775 0.66666666666667 0.91666666666667 87.620 > 6 13 Sr 0.36859999544558 0.36859999544558 0.25000000000000 87.620 > 1 14 Sr 0.00000000000000 0.63140000455442 0.25000000000000 87.620 > 2 15 Sr 0.03526666211225 0.33333333333333 0.08333333333333 87.620 > 3 16 Sr 0.66666666666667 0.70193332877892 0.08333333333333 87.620 > 4 17 Sr 0.29806667122108 0.96473333788775 0.08333333333333 87.620 > 5 18 Sr 0.63140000455442 0.00000000000000 0.25000000000000 87.620 > 6 *19 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 7 20 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 8 21 In 0.66666666666667 0.33333333333333 0.58333333333333 114.818 > 7 22 In 0.66666666666667 0.33333333333333 0.08333333333333 114.818 > 8 23 In 0.33333333333333 0.66666666666667 0.91666666666667 114.818 > 7 24 In 0.33333333333333 0.66666666666667 0.41666666666667 114.818 > 8 *25 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 9 26 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 10 27 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 9 28 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 10 29 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 9 30 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 10 *31 O 0.17474639162771 0.02001465903034 0.61375203258578 15.999 > 11 32 O 0.15473173259738 0.17474639162771 0.38624796741422 15.999 > 12 33 O 0.15858694170562 0.51193493406929 0.55291463408088 15.999 > 13 34 O 0.35334799236367 0.84141305829438 0.55291463408088 15.999 > 14 35 O 0.48806506593071 0.64665200763633 0.55291463408088 15.999 > 15 36 O 0.84526826740262 0.82525360837229 0.61375203258578 15.999 > 16 37 O 0.64665200763633 0.15858694170562 0.44708536591912 15.999 > 17 38 O 0.82525360837229 0.97998534096966 0.38624796741422 15.999 > 18 39 O 0.84141305829438 0.48806506593071 0.44708536591912 15.999 > 19 40 O 0.51193493406929 0.35334799236367 0.44708536591912 15.999 > 20 41 O 0.97998534096966 0.15473173259738 0.61375203258578 15.999 > 21 42 O 0.02001465903034 0.84526826740262 0.38624796741422 15.999 > 22 43 O 0.84141305829438 0.35334799236367 0.94708536591912 15.999 > 11 44 O 0.82139839926404 0.50807972496105 0.71958130074755 15.999 > 12 45 O 0.82525360837229 0.84526826740262 0.88624796741422 15.999 > 13 46 O 0.02001465903034 0.17474639162771 0.88624796741422 15.999 > 14 47 O 0.15473173259738 0.97998534096966 0.88624796741422 15.999 > 15 48 O 0.51193493406929 0.15858694170562 0.94708536591912 15.999 > 16 49 O 0.31331867430300 0.49192027503895 0.78041869925245 15.999 > 17 50 O 0.49192027503895 0.31331867430300 0.71958130074755 15.999 > 18 51 O 0.50807972496105 0.82139839926404 0.78041869925245 15.999 > 19 52 O 0.17860160073596 0.68668132569700 0.78041869925245 15.999 > 20 53 O 0.64665200763633 0.48806506593071 0.94708536591912 15.999 > 21 54 O 0.68668132569700 0.17860160073596 0.71958130074755 15.999 > 22 55 O 0.50807972496105 0.68668132569700 0.28041869925245 15.999 > 11 56 O 0.48806506593071 0.84141305829438 0.05291463408088 15.999 > 12 57 O 0.49192027503895 0.17860160073596 0.21958130074755 15.999 > 13 58 O 0.68668132569700 0.50807972496105 0.21958130074755 15.999 > 14 59 O 0.82139839926404 0.31331867430300 0.21958130074755 15.999 > 15 60 O 0.17860160073596 0.49192027503895 0.28041869925245 15.999 > 16 61 O 0.97998534096966 0.82525360837229 0.11375203258578 15.999 > 17 62 O 0.15858694170562 0.64665200763633 0.05291463408088 15.999 > 18 63 O 0.17474639162771 0.15473173259738 0.11375203258578 15.999 > 19 64 O 0.84526826740262 0.02001465903034 0.11375203258578 15.999 > 20 65 O 0.31331867430300 0.82139839926404 0.28041869925245 15.999 > 21 66 O 0.35334799236367 0.51193493406929 0.05291463408088 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6812166 0.0000000 0.0000000 0.0000000 4.6812166 0.0000000 0.0000000 0.0000000 5.9945439 -------------------------- Born effective charges -------------------------- 1 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 2 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 3 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 4 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 5 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 6 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 7 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 8 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 9 Rh 0.8769828 0.0714831 0.0000000 -0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 10 Rh 0.8769828 -0.0714831 0.0000000 0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 11 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 12 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 13 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 14 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 15 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 16 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 17 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 18 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 19 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 20 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 21 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 22 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.314 Solver_block: 200 / 240 - Time: 0.318 Solver_block: 240 / 240 - Time: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.789 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:28:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:28:41]------------------------- 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 4.777841789825538 2.758488243501212 3.818480676666663 b -4.777841789825528 2.758488243501212 3.818480676666663 c 0.000000000000000 -5.516976487002424 3.818480676666663 Atomic positions (fractional): 1 Sr 0.61859999544558 0.25000000000000 0.88140000455442 87.620 2 Sr 0.25000000000000 0.88140000455442 0.61859999544558 87.620 3 Sr 0.11859999544558 0.38140000455442 0.75000000000000 87.620 4 Sr 0.75000000000000 0.11859999544558 0.38140000455442 87.620 5 Sr 0.38140000455442 0.75000000000000 0.11859999544558 87.620 6 Sr 0.88140000455442 0.61859999544558 0.25000000000000 87.620 7 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 8 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 9 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 10 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 11 O 0.78849842421350 0.45902029998841 0.59373737355545 15.999 12 O 0.54097970001159 0.40626262644455 0.21150157578650 15.999 13 O 0.71150157578650 0.90626262644455 0.04097970001159 15.999 14 O 0.90626262644455 0.04097970001160 0.71150157578650 15.999 15 O 0.04097970001159 0.71150157578650 0.90626262644455 15.999 16 O 0.45902029998841 0.59373737355545 0.78849842421350 15.999 17 O 0.09373737355545 0.95902029998841 0.28849842421350 15.999 18 O 0.21150157578650 0.54097970001160 0.40626262644455 15.999 19 O 0.28849842421350 0.09373737355545 0.95902029998841 15.999 20 O 0.95902029998841 0.28849842421350 0.09373737355545 15.999 21 O 0.59373737355545 0.78849842421350 0.45902029998841 15.999 22 O 0.40626262644455 0.21150157578650 0.54097970001159 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.555683579651067 0.000000000000000 0.000000000000000 b -4.777841789825533 8.275464730503645 0.000000000000000 c 0.000000000000000 0.000000000000000 11.455442030000000 Atomic positions (fractional): 1 Sr 0.03526666211225 0.70193332877892 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.96473333788775 0.58333333333333 87.620 > 2 3 Sr 0.70193332877892 0.66666666666667 0.41666666666667 87.620 > 3 4 Sr 0.33333333333333 0.03526666211225 0.41666666666667 87.620 > 4 5 Sr 0.96473333788775 0.29806667122108 0.41666666666667 87.620 > 5 6 Sr 0.29806667122108 0.33333333333333 0.58333333333333 87.620 > 6 7 Sr 0.70193332877892 0.03526666211225 0.91666666666667 87.620 > 1 8 Sr 0.33333333333333 0.29806667122108 0.91666666666667 87.620 > 2 9 Sr 0.36859999544558 0.00000000000000 0.75000000000000 87.620 > 3 10 Sr 0.00000000000000 0.36859999544558 0.75000000000000 87.620 > 4 11 Sr 0.63140000455442 0.63140000455442 0.75000000000000 87.620 > 5 12 Sr 0.96473333788775 0.66666666666667 0.91666666666667 87.620 > 6 13 Sr 0.36859999544558 0.36859999544558 0.25000000000000 87.620 > 1 14 Sr 0.00000000000000 0.63140000455442 0.25000000000000 87.620 > 2 15 Sr 0.03526666211225 0.33333333333333 0.08333333333333 87.620 > 3 16 Sr 0.66666666666667 0.70193332877892 0.08333333333333 87.620 > 4 17 Sr 0.29806667122108 0.96473333788775 0.08333333333333 87.620 > 5 18 Sr 0.63140000455442 0.00000000000000 0.25000000000000 87.620 > 6 19 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 19 20 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 20 21 In 0.66666666666667 0.33333333333333 0.58333333333333 114.818 > 19 22 In 0.66666666666667 0.33333333333333 0.08333333333333 114.818 > 20 23 In 0.33333333333333 0.66666666666667 0.91666666666667 114.818 > 19 24 In 0.33333333333333 0.66666666666667 0.41666666666667 114.818 > 20 25 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 25 26 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 26 27 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 25 28 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 26 29 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 25 30 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 26 31 O 0.17474639162771 0.02001465903034 0.61375203258578 15.999 > 31 32 O 0.15473173259738 0.17474639162771 0.38624796741422 15.999 > 32 33 O 0.15858694170562 0.51193493406929 0.55291463408088 15.999 > 33 34 O 0.35334799236367 0.84141305829438 0.55291463408088 15.999 > 34 35 O 0.48806506593071 0.64665200763633 0.55291463408088 15.999 > 35 36 O 0.84526826740262 0.82525360837229 0.61375203258578 15.999 > 36 37 O 0.64665200763633 0.15858694170562 0.44708536591912 15.999 > 37 38 O 0.82525360837229 0.97998534096966 0.38624796741422 15.999 > 38 39 O 0.84141305829438 0.48806506593071 0.44708536591912 15.999 > 39 40 O 0.51193493406929 0.35334799236367 0.44708536591912 15.999 > 40 41 O 0.97998534096966 0.15473173259738 0.61375203258578 15.999 > 41 42 O 0.02001465903034 0.84526826740262 0.38624796741422 15.999 > 42 43 O 0.84141305829438 0.35334799236367 0.94708536591912 15.999 > 31 44 O 0.82139839926404 0.50807972496105 0.71958130074755 15.999 > 32 45 O 0.82525360837229 0.84526826740262 0.88624796741422 15.999 > 33 46 O 0.02001465903034 0.17474639162771 0.88624796741422 15.999 > 34 47 O 0.15473173259738 0.97998534096966 0.88624796741422 15.999 > 35 48 O 0.51193493406929 0.15858694170562 0.94708536591912 15.999 > 36 49 O 0.31331867430300 0.49192027503895 0.78041869925245 15.999 > 37 50 O 0.49192027503895 0.31331867430300 0.71958130074755 15.999 > 38 51 O 0.50807972496105 0.82139839926404 0.78041869925245 15.999 > 39 52 O 0.17860160073596 0.68668132569700 0.78041869925245 15.999 > 40 53 O 0.64665200763633 0.48806506593071 0.94708536591912 15.999 > 41 54 O 0.68668132569700 0.17860160073596 0.71958130074755 15.999 > 42 55 O 0.50807972496105 0.68668132569700 0.28041869925245 15.999 > 31 56 O 0.48806506593071 0.84141305829438 0.05291463408088 15.999 > 32 57 O 0.49192027503895 0.17860160073596 0.21958130074755 15.999 > 33 58 O 0.68668132569700 0.50807972496105 0.21958130074755 15.999 > 34 59 O 0.82139839926404 0.31331867430300 0.21958130074755 15.999 > 35 60 O 0.17860160073596 0.49192027503895 0.28041869925245 15.999 > 36 61 O 0.97998534096966 0.82525360837229 0.11375203258578 15.999 > 37 62 O 0.15858694170562 0.64665200763633 0.05291463408088 15.999 > 38 63 O 0.17474639162771 0.15473173259738 0.11375203258578 15.999 > 39 64 O 0.84526826740262 0.02001465903034 0.11375203258578 15.999 > 40 65 O 0.31331867430300 0.82139839926404 0.28041869925245 15.999 > 41 66 O 0.35334799236367 0.51193493406929 0.05291463408088 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6812166 0.0000000 0.0000000 0.0000000 4.6812166 0.0000000 0.0000000 0.0000000 5.9945439 -------------------------- Born effective charges -------------------------- 1 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 2 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 3 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 4 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 5 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 6 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 7 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 8 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 9 Rh 0.8769828 0.0714831 0.0000000 -0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 10 Rh 0.8769828 -0.0714831 0.0000000 0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 11 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 12 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 13 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 14 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 15 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 16 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 17 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 18 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 19 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 20 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 21 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 22 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 31, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzz) 0.00000000 (yzz) 0.00000000 (yzz) 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 21:28:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:28:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.777841789825538 2.758488243501212 3.818480676666663 b -4.777841789825528 2.758488243501212 3.818480676666663 c 0.000000000000000 -5.516976487002424 3.818480676666663 Atomic positions (fractional): 1 Sr 0.61859999544558 0.25000000000000 0.88140000455442 87.620 2 Sr 0.25000000000000 0.88140000455442 0.61859999544558 87.620 3 Sr 0.11859999544558 0.38140000455442 0.75000000000000 87.620 4 Sr 0.75000000000000 0.11859999544558 0.38140000455442 87.620 5 Sr 0.38140000455442 0.75000000000000 0.11859999544558 87.620 6 Sr 0.88140000455442 0.61859999544558 0.25000000000000 87.620 7 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 8 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 9 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 10 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 11 O 0.78849842421350 0.45902029998841 0.59373737355545 15.999 12 O 0.54097970001159 0.40626262644455 0.21150157578650 15.999 13 O 0.71150157578650 0.90626262644455 0.04097970001159 15.999 14 O 0.90626262644455 0.04097970001160 0.71150157578650 15.999 15 O 0.04097970001159 0.71150157578650 0.90626262644455 15.999 16 O 0.45902029998841 0.59373737355545 0.78849842421350 15.999 17 O 0.09373737355545 0.95902029998841 0.28849842421350 15.999 18 O 0.21150157578650 0.54097970001160 0.40626262644455 15.999 19 O 0.28849842421350 0.09373737355545 0.95902029998841 15.999 20 O 0.95902029998841 0.28849842421350 0.09373737355545 15.999 21 O 0.59373737355545 0.78849842421350 0.45902029998841 15.999 22 O 0.40626262644455 0.21150157578650 0.54097970001159 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.555683579651067 0.000000000000000 0.000000000000000 b -4.777841789825533 8.275464730503645 0.000000000000000 c 0.000000000000000 0.000000000000000 11.455442030000000 Atomic positions (fractional): 1 Sr 0.03526666211225 0.70193332877892 0.58333333333333 87.620 > 1 2 Sr 0.66666666666667 0.96473333788775 0.58333333333333 87.620 > 2 3 Sr 0.70193332877892 0.66666666666667 0.41666666666667 87.620 > 3 4 Sr 0.33333333333333 0.03526666211225 0.41666666666667 87.620 > 4 5 Sr 0.96473333788775 0.29806667122108 0.41666666666667 87.620 > 5 6 Sr 0.29806667122108 0.33333333333333 0.58333333333333 87.620 > 6 7 Sr 0.70193332877892 0.03526666211225 0.91666666666667 87.620 > 1 8 Sr 0.33333333333333 0.29806667122108 0.91666666666667 87.620 > 2 9 Sr 0.36859999544558 0.00000000000000 0.75000000000000 87.620 > 3 10 Sr 0.00000000000000 0.36859999544558 0.75000000000000 87.620 > 4 11 Sr 0.63140000455442 0.63140000455442 0.75000000000000 87.620 > 5 12 Sr 0.96473333788775 0.66666666666667 0.91666666666667 87.620 > 6 13 Sr 0.36859999544558 0.36859999544558 0.25000000000000 87.620 > 1 14 Sr 0.00000000000000 0.63140000455442 0.25000000000000 87.620 > 2 15 Sr 0.03526666211225 0.33333333333333 0.08333333333333 87.620 > 3 16 Sr 0.66666666666667 0.70193332877892 0.08333333333333 87.620 > 4 17 Sr 0.29806667122108 0.96473333788775 0.08333333333333 87.620 > 5 18 Sr 0.63140000455442 0.00000000000000 0.25000000000000 87.620 > 6 19 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 19 20 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 20 21 In 0.66666666666667 0.33333333333333 0.58333333333333 114.818 > 19 22 In 0.66666666666667 0.33333333333333 0.08333333333333 114.818 > 20 23 In 0.33333333333333 0.66666666666667 0.91666666666667 114.818 > 19 24 In 0.33333333333333 0.66666666666667 0.41666666666667 114.818 > 20 25 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 25 26 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 26 27 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 25 28 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 26 29 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 25 30 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 26 31 O 0.17474639162771 0.02001465903034 0.61375203258578 15.999 > 31 32 O 0.15473173259738 0.17474639162771 0.38624796741422 15.999 > 32 33 O 0.15858694170562 0.51193493406929 0.55291463408088 15.999 > 33 34 O 0.35334799236367 0.84141305829438 0.55291463408088 15.999 > 34 35 O 0.48806506593071 0.64665200763633 0.55291463408088 15.999 > 35 36 O 0.84526826740262 0.82525360837229 0.61375203258578 15.999 > 36 37 O 0.64665200763633 0.15858694170562 0.44708536591912 15.999 > 37 38 O 0.82525360837229 0.97998534096966 0.38624796741422 15.999 > 38 39 O 0.84141305829438 0.48806506593071 0.44708536591912 15.999 > 39 40 O 0.51193493406929 0.35334799236367 0.44708536591912 15.999 > 40 41 O 0.97998534096966 0.15473173259738 0.61375203258578 15.999 > 41 42 O 0.02001465903034 0.84526826740262 0.38624796741422 15.999 > 42 43 O 0.84141305829438 0.35334799236367 0.94708536591912 15.999 > 31 44 O 0.82139839926404 0.50807972496105 0.71958130074755 15.999 > 32 45 O 0.82525360837229 0.84526826740262 0.88624796741422 15.999 > 33 46 O 0.02001465903034 0.17474639162771 0.88624796741422 15.999 > 34 47 O 0.15473173259738 0.97998534096966 0.88624796741422 15.999 > 35 48 O 0.51193493406929 0.15858694170562 0.94708536591912 15.999 > 36 49 O 0.31331867430300 0.49192027503895 0.78041869925245 15.999 > 37 50 O 0.49192027503895 0.31331867430300 0.71958130074755 15.999 > 38 51 O 0.50807972496105 0.82139839926404 0.78041869925245 15.999 > 39 52 O 0.17860160073596 0.68668132569700 0.78041869925245 15.999 > 40 53 O 0.64665200763633 0.48806506593071 0.94708536591912 15.999 > 41 54 O 0.68668132569700 0.17860160073596 0.71958130074755 15.999 > 42 55 O 0.50807972496105 0.68668132569700 0.28041869925245 15.999 > 31 56 O 0.48806506593071 0.84141305829438 0.05291463408088 15.999 > 32 57 O 0.49192027503895 0.17860160073596 0.21958130074755 15.999 > 33 58 O 0.68668132569700 0.50807972496105 0.21958130074755 15.999 > 34 59 O 0.82139839926404 0.31331867430300 0.21958130074755 15.999 > 35 60 O 0.17860160073596 0.49192027503895 0.28041869925245 15.999 > 36 61 O 0.97998534096966 0.82525360837229 0.11375203258578 15.999 > 37 62 O 0.15858694170562 0.64665200763633 0.05291463408088 15.999 > 38 63 O 0.17474639162771 0.15473173259738 0.11375203258578 15.999 > 39 64 O 0.84526826740262 0.02001465903034 0.11375203258578 15.999 > 40 65 O 0.31331867430300 0.82139839926404 0.28041869925245 15.999 > 41 66 O 0.35334799236367 0.51193493406929 0.05291463408088 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6812166 0.0000000 0.0000000 0.0000000 4.6812166 0.0000000 0.0000000 0.0000000 5.9945439 -------------------------- Born effective charges -------------------------- 1 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 2 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 3 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 4 Sr 2.9329586 0.1294702 -0.3110891 0.1294702 2.7834593 -0.1796074 -0.2034193 -0.1174442 2.3402569 5 Sr 2.9329586 -0.1294702 0.3110891 -0.1294702 2.7834593 -0.1796074 0.2034193 -0.1174442 2.3402569 6 Sr 2.7087096 0.0000000 0.0000000 0.0000000 3.0077082 0.3592147 -0.0000000 0.2348883 2.3402569 7 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 8 In 2.0159105 0.0000000 0.0000000 0.0000000 2.0159105 0.0000000 -0.0000000 0.0000000 4.5173768 9 Rh 0.8769828 0.0714831 0.0000000 -0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 10 Rh 0.8769828 -0.0714831 0.0000000 0.0714831 0.8769828 0.0000000 -0.0000000 0.0000000 1.9281883 11 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 12 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 13 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 14 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 15 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 16 O -1.6363486 -0.4124297 0.1504733 -0.3616771 -2.1861580 0.3310875 0.1688859 0.2561733 -2.2443893 17 O -1.6363486 0.4124297 -0.1504733 0.3616771 -2.1861580 0.3310875 -0.1688859 0.2561733 -2.2443893 18 O -2.3839038 -0.0699241 -0.3619668 -0.0191715 -1.4386029 -0.0352300 -0.3062955 0.0181729 -2.2443893 19 O -1.7135076 -0.4062249 -0.2114935 -0.4569775 -2.1089991 -0.2958575 -0.1374096 -0.2743461 -2.2443893 20 O -2.3839038 0.0699241 0.3619668 0.0191715 -1.4386029 -0.0352300 0.3062955 0.0181729 -2.2443893 21 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 22 O -1.7135076 0.4062249 0.2114935 0.4569775 -2.1089991 -0.2958575 0.1374096 -0.2743461 -2.2443893 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzz) 0.00000000 (yzz) 0.00000000 (yzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 299, Lambda: 0.15 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: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 6.578 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 0.000) 0.000 7.668 ( 0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.693 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 12.041 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.305 ( 0.000 0.000 0.000) 0.000 14.345 ( 0.000 0.000 0.000) 0.000 14.710 ( 0.000 0.000 0.000) 0.000 14.805 ( 0.000 0.000 0.000) 0.000 14.805 ( 0.000 0.000 0.000) 0.000 15.250 ( 0.000 0.000 0.000) 0.000 15.807 ( 0.000 0.000 0.000) 0.000 15.807 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000 16.209 ( 0.000 0.000 0.000) 0.000 16.381 ( 0.000 0.000 0.000) 0.000 16.381 ( 0.000 0.000 0.000) 0.000 16.958 ( 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: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 15.144 8.743 25.157) 30.638 0.634 ( 19.807 11.436 18.993) 29.729 1.192 ( 35.016 20.217 37.170) 54.922 2.963 ( -1.992 -1.150 -3.210) 3.949 3.012 ( 0.778 0.449 -2.155) 2.335 3.254 ( -6.554 -3.784 -3.742) 8.442 3.416 ( -3.158 -1.823 5.370) 6.491 3.426 ( -1.319 -0.761 4.269) 4.532 3.526 ( -2.099 -1.212 -0.379) 2.453 3.577 ( 5.537 3.197 -3.380) 7.232 3.631 ( 3.987 2.302 0.741) 4.664 3.660 ( -2.541 -1.467 11.921) 12.276 3.999 ( -3.822 -2.207 9.561) 10.531 4.392 ( -2.456 -1.418 1.772) 3.344 4.416 ( 2.634 1.521 1.211) 3.274 4.521 ( -5.938 -3.428 -5.446) 8.756 4.611 ( -5.685 -3.282 -0.562) 6.588 4.638 ( -2.659 -1.535 0.821) 3.178 4.790 ( 4.736 2.735 -1.557) 5.686 4.803 ( 5.408 3.122 -1.311) 6.381 5.044 ( 0.311 0.180 -13.920) 13.925 5.190 ( -0.825 -0.476 -1.990) 2.206 5.356 ( 1.570 0.906 0.245) 1.829 5.417 ( -3.364 -1.942 -3.267) 5.076 5.670 ( -2.082 -1.202 -2.877) 3.749 5.749 ( 2.940 1.697 -1.133) 3.579 5.853 ( -1.438 -0.830 -11.611) 11.729 6.282 ( 37.946 21.908 -61.474) 75.491 6.551 ( 0.086 0.050 -4.370) 4.371 6.832 ( -6.090 -3.516 -2.282) 7.393 6.962 ( -0.400 -0.231 23.115) 23.119 7.888 ( 3.631 2.096 2.887) 5.090 8.055 ( -7.966 -4.599 4.261) 10.138 8.151 ( -1.253 -0.723 7.590) 7.727 8.374 ( -24.791 -14.313 29.397) 41.032 8.382 ( -2.879 -1.662 -9.683) 10.238 8.544 ( 2.669 1.541 -0.242) 3.091 8.746 ( 2.053 1.186 -0.928) 2.546 9.607 ( 3.033 1.751 3.996) 5.313 9.714 ( 5.145 2.971 0.249) 5.946 10.451 ( -5.478 -3.163 -5.339) 8.277 10.504 ( -8.669 -5.005 -0.561) 10.026 10.620 ( -1.837 -1.060 1.209) 2.441 10.780 ( 9.887 5.708 -10.085) 15.233 11.145 ( -2.287 -1.320 1.803) 3.197 11.149 ( -3.245 -1.874 4.894) 6.164 11.256 ( 3.459 1.997 6.063) 7.260 11.401 ( 12.484 7.207 -15.454) 21.133 11.728 ( -1.737 -1.003 -2.755) 3.407 11.771 ( 1.386 0.800 -9.607) 9.740 12.162 ( 8.829 5.097 3.160) 10.674 13.186 ( -6.664 -3.848 -0.807) 7.738 13.568 ( -1.672 -0.966 19.898) 19.992 14.614 ( -11.593 -6.693 23.257) 26.835 14.681 ( 0.221 0.127 -5.533) 5.539 14.846 ( 2.318 1.338 2.032) 3.360 15.172 ( -11.378 -6.569 18.803) 22.938 15.209 ( 1.058 0.611 -5.947) 6.071 15.693 ( -2.547 -1.471 -9.686) 10.122 15.857 ( -2.775 -1.602 -1.974) 3.764 15.947 ( -0.074 -0.043 5.442) 5.443 16.283 ( 0.490 0.283 10.137) 10.153 16.365 ( -0.221 -0.128 -2.305) 2.319 16.504 ( 5.243 3.027 8.833) 10.709 16.939 ( 0.532 0.307 -3.997) 4.044 17.413 ( 14.983 8.650 -26.351) 31.523 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 16.805 9.702 22.500) 29.712 1.259 ( 19.360 11.178 18.258) 28.864 2.285 ( 29.337 16.938 33.169) 47.410 2.779 ( -9.126 -5.269 -9.342) 14.083 2.802 ( -13.134 -7.583 -7.994) 17.144 3.257 ( 6.151 3.551 -0.451) 7.117 3.448 ( -2.334 -1.348 7.782) 8.235 3.493 ( -0.111 -0.064 9.877) 9.878 3.547 ( 4.876 2.815 1.862) 5.931 3.642 ( 6.243 3.604 -4.348) 8.418 3.678 ( 1.978 1.142 -2.756) 3.579 3.815 ( 0.821 0.474 13.852) 13.885 4.038 ( -4.147 -2.394 9.116) 10.297 4.212 ( -10.755 -6.209 -7.480) 14.497 4.359 ( -2.977 -1.719 -5.575) 6.550 4.414 ( -6.789 -3.920 -1.756) 8.033 4.533 ( 1.140 0.658 1.977) 2.375 4.545 ( -4.819 -2.782 -6.326) 8.425 4.794 ( 1.027 0.593 -19.158) 19.194 4.900 ( 5.976 3.450 -1.285) 7.019 4.909 ( -0.247 -0.143 -0.962) 1.004 5.103 ( -0.613 -0.354 -3.899) 3.962 5.277 ( -2.075 -1.198 -10.375) 10.648 5.419 ( 1.349 0.779 3.312) 3.659 5.585 ( -1.552 -0.896 -2.599) 3.157 5.775 ( 1.851 1.068 -1.780) 2.781 5.797 ( -0.463 -0.268 6.766) 6.787 6.247 ( 16.482 9.516 -31.697) 36.972 6.481 ( 0.812 0.469 -7.524) 7.583 6.650 ( -8.990 -5.191 -1.270) 10.459 7.264 ( 0.506 0.292 23.529) 23.536 7.920 ( -9.751 -5.630 6.663) 13.083 8.048 ( 4.474 2.583 6.171) 8.048 8.173 ( 1.172 0.677 -11.884) 11.961 8.209 ( -11.815 -6.822 3.537) 14.094 8.292 ( -2.744 -1.584 12.481) 12.877 8.591 ( 7.608 4.392 -9.369) 12.843 8.696 ( -4.285 -2.474 -3.263) 5.927 9.743 ( 6.463 3.731 0.557) 7.484 9.835 ( 3.212 1.854 3.335) 4.987 10.310 ( -1.524 -0.880 -4.029) 4.396 10.327 ( -10.205 -5.892 5.285) 12.915 10.592 ( -6.072 -3.506 7.910) 10.570 10.806 ( 8.147 4.704 -16.264) 18.788 11.133 ( -1.282 -0.740 2.261) 2.703 11.173 ( -2.775 -1.602 8.823) 9.387 11.401 ( 3.315 1.914 4.697) 6.059 11.418 ( 4.154 2.398 -9.944) 11.041 11.637 ( -2.388 -1.378 -4.210) 5.032 11.678 ( -0.378 -0.218 -4.899) 4.919 12.415 ( 10.464 6.041 4.843) 13.017 13.044 ( -5.002 -2.888 -3.671) 6.844 13.805 ( 3.196 1.845 15.428) 15.864 14.563 ( -1.641 -0.947 -11.404) 11.560 14.694 ( -3.183 -1.838 12.856) 13.371 14.897 ( 0.893 0.516 -0.780) 1.293 15.189 ( -5.152 -2.975 10.674) 12.220 15.223 ( 6.548 3.781 -2.092) 7.845 15.513 ( -2.638 -1.523 -10.046) 10.497 15.745 ( -5.229 -3.019 -2.914) 6.705 16.025 ( 0.726 0.419 6.110) 6.167 16.314 ( -0.634 -0.366 -4.489) 4.548 16.448 ( 0.456 0.263 13.605) 13.615 16.756 ( 6.032 3.483 12.032) 13.902 16.877 ( 0.596 0.344 -7.658) 7.689 17.356 ( 4.325 2.497 -14.067) 14.927 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 17.572 10.145 17.520) 26.808 1.850 ( 17.608 10.166 16.562) 26.224 2.375 ( -16.471 -9.509 -12.155) 22.571 2.385 ( -14.720 -8.499 -13.644) 21.796 3.112 ( 16.539 9.549 20.211) 27.806 3.346 ( 1.412 0.815 -0.608) 1.740 3.511 ( -1.140 -0.658 8.347) 8.450 3.626 ( -0.479 -0.277 -4.938) 4.969 3.658 ( 4.399 2.540 0.706) 5.128 3.690 ( 5.257 3.035 8.529) 10.469 3.843 ( 9.871 5.699 4.015) 12.084 3.873 ( -10.164 -5.868 -10.100) 15.485 3.932 ( 2.379 1.374 -0.573) 2.807 4.126 ( -1.590 -0.918 20.950) 21.030 4.230 ( -4.331 -2.501 -7.420) 8.948 4.260 ( -5.573 -3.217 2.889) 7.054 4.311 ( -4.656 -2.688 -10.442) 11.745 4.479 ( -5.200 -3.002 -25.195) 25.901 4.612 ( 1.993 1.150 4.451) 5.010 4.738 ( -5.037 -2.908 -6.151) 8.465 5.010 ( 5.600 3.233 0.319) 6.474 5.123 ( -3.591 -2.073 -2.230) 4.708 5.225 ( 6.914 3.992 1.642) 8.151 5.381 ( -5.181 -2.991 -2.134) 6.352 5.633 ( 3.555 2.052 4.259) 5.915 5.741 ( -1.070 -0.618 -4.357) 4.529 5.958 ( -1.517 -0.876 18.213) 18.297 6.138 ( 7.055 4.073 -23.357) 24.737 6.427 ( 3.959 2.286 -7.246) 8.568 6.482 ( -7.996 -4.617 3.018) 9.714 7.553 ( 3.667 2.117 15.849) 16.405 7.786 ( -9.138 -5.276 0.368) 10.558 8.046 ( -6.920 -3.995 3.670) 8.793 8.051 ( 4.799 2.771 -14.367) 15.398 8.244 ( 7.817 4.513 4.477) 10.075 8.400 ( -6.207 -3.583 10.394) 12.625 8.552 ( -6.681 -3.857 4.509) 8.936 8.589 ( 7.768 4.485 -16.112) 18.441 9.835 ( 6.834 3.946 -6.936) 10.506 9.872 ( -4.815 -2.780 5.825) 8.052 10.282 ( -4.050 -2.339 8.690) 9.869 10.294 ( 3.689 2.130 -4.566) 6.245 10.602 ( -8.931 -5.156 18.858) 21.494 10.709 ( 6.923 3.997 -21.604) 23.035 11.155 ( 1.097 0.633 1.847) 2.240 11.208 ( -2.201 -1.270 1.400) 2.901 11.376 ( 0.462 0.267 0.874) 1.025 11.444 ( -0.106 -0.061 -4.763) 4.765 11.590 ( -0.111 -0.064 2.759) 2.762 11.634 ( 0.369 0.213 -3.618) 3.643 12.672 ( 8.568 4.947 5.340) 11.243 12.883 ( -6.102 -3.523 -4.940) 8.605 14.073 ( 4.418 2.551 15.022) 15.865 14.343 ( -3.790 -2.188 -14.434) 15.083 14.794 ( -0.703 -0.406 8.608) 8.647 14.869 ( 0.369 0.213 -5.005) 5.024 15.241 ( -1.852 -1.069 9.258) 9.502 15.351 ( -0.994 -0.574 -9.611) 9.679 15.387 ( 8.635 4.985 1.982) 10.166 15.582 ( -7.376 -4.258 -2.910) 9.000 16.125 ( 1.174 0.678 6.665) 6.801 16.230 ( -1.085 -0.626 -6.141) 6.267 16.623 ( 0.153 0.088 13.009) 13.010 16.771 ( 0.257 0.148 -10.752) 10.756 17.018 ( 4.382 2.530 12.484) 13.471 17.227 ( -0.957 -0.552 -12.174) 12.224 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.000 15.897 26.450) 30.860 0.958 ( -0.000 17.749 24.558) 30.301 1.732 ( -0.000 22.300 51.150) 55.800 2.967 ( 0.000 0.978 -3.230) 3.375 2.979 ( 0.000 -0.058 -0.499) 0.502 3.247 ( 0.000 -3.860 -3.710) 5.354 3.399 ( 0.000 -0.105 -3.198) 3.200 3.471 ( -0.000 -4.579 8.426) 9.590 3.477 ( 0.000 -2.152 -3.646) 4.234 3.585 ( 0.000 3.085 1.646) 3.497 3.630 ( 0.000 2.919 -0.821) 3.032 3.819 ( -0.000 -1.876 12.872) 13.008 4.152 ( -0.000 -7.740 13.077) 15.196 4.357 ( -0.000 -5.651 -2.008) 5.997 4.426 ( -0.000 -3.723 -1.840) 4.152 4.453 ( 0.000 0.592 -12.232) 12.247 4.607 ( -0.000 -6.932 0.518) 6.952 4.685 ( 0.000 2.837 1.536) 3.226 4.752 ( 0.000 3.436 -6.236) 7.120 4.787 ( -0.000 4.511 3.651) 5.804 4.799 ( 0.000 1.323 -18.856) 18.903 5.240 ( 0.000 2.999 -0.759) 3.094 5.323 ( 0.000 3.546 -0.719) 3.618 5.471 ( -0.000 -3.716 -0.313) 3.729 5.472 ( 0.000 2.326 -15.749) 15.919 5.673 ( 0.000 3.960 -5.252) 6.578 5.774 ( -0.000 -0.603 0.155) 0.623 5.856 ( 0.000 22.072 -15.158) 26.776 6.471 ( 0.000 -0.838 -7.560) 7.607 6.790 ( 0.000 -5.704 -4.420) 7.216 7.266 ( -0.000 -0.284 23.631) 23.632 7.925 ( -0.000 1.544 3.447) 3.777 8.162 ( 0.000 -2.225 -12.494) 12.691 8.173 ( -0.000 -5.141 8.686) 10.093 8.263 ( -0.000 -6.629 6.823) 9.513 8.395 ( 0.000 5.787 -11.269) 12.669 8.553 ( -0.000 -19.976 -2.891) 20.184 8.793 ( -0.000 2.201 2.467) 3.306 9.660 ( -0.000 2.661 6.479) 7.004 9.755 ( 0.000 10.570 -0.696) 10.593 10.420 ( 0.000 2.477 -16.176) 16.364 10.448 ( 0.000 -2.542 -4.417) 5.097 10.636 ( -0.000 -0.915 -0.434) 1.012 10.652 ( -0.000 -4.564 6.980) 8.339 11.143 ( -0.000 -3.503 1.211) 3.707 11.264 ( -0.000 -0.436 7.153) 7.166 11.295 ( -0.000 4.043 3.515) 5.357 11.330 ( 0.000 6.612 1.718) 6.831 11.674 ( 0.000 -1.942 -4.393) 4.803 11.691 ( 0.000 -0.289 -6.388) 6.395 12.221 ( -0.000 8.533 7.021) 11.050 13.164 ( -0.000 -5.823 -3.051) 6.574 13.754 ( -0.000 2.096 12.431) 12.606 14.580 ( 0.000 0.072 -10.793) 10.793 14.808 ( -0.000 -5.715 9.274) 10.893 14.866 ( -0.000 2.120 2.130) 3.005 15.117 ( 0.000 1.140 -6.567) 6.665 15.357 ( -0.000 -18.327 9.759) 20.764 15.633 ( 0.000 -0.134 -6.611) 6.613 15.905 ( -0.000 -3.809 3.604) 5.244 16.014 ( -0.000 0.765 2.319) 2.442 16.399 ( -0.000 -4.073 6.988) 8.089 16.460 ( -0.000 0.433 12.549) 12.556 16.461 ( -0.000 0.835 3.210) 3.317 16.873 ( 0.000 2.287 -6.700) 7.080 17.168 ( 0.000 20.330 -13.793) 24.568 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 5.833 13.969 24.428) 28.739 1.459 ( 7.438 15.669 22.451) 28.370 2.607 ( 10.964 16.836 38.856) 43.743 2.809 ( -11.374 -2.906 -5.518) 12.971 2.888 ( -13.199 -3.027 -2.310) 13.737 3.203 ( 4.329 2.822 -0.023) 5.167 3.430 ( 9.464 -2.464 -5.125) 11.041 3.496 ( 7.682 2.112 1.129) 8.047 3.547 ( 0.051 -1.751 6.165) 6.409 3.616 ( 0.409 0.489 -0.077) 0.642 3.648 ( -0.314 1.549 3.594) 3.926 3.967 ( -1.069 -0.517 10.263) 10.332 4.127 ( -4.948 -2.411 -16.459) 17.355 4.208 ( -1.160 -2.672 1.442) 3.250 4.274 ( -2.832 -4.463 -4.243) 6.777 4.385 ( -0.971 -5.595 -4.618) 7.320 4.488 ( -6.475 -5.207 -3.680) 9.088 4.595 ( 1.008 0.852 -4.684) 4.866 4.634 ( -4.525 0.918 -1.726) 4.929 4.823 ( 3.246 1.962 0.877) 3.892 4.954 ( 3.292 2.671 6.324) 7.613 5.124 ( -9.146 1.109 -6.024) 11.008 5.241 ( -4.978 -0.487 -3.175) 5.925 5.429 ( 3.059 1.087 3.313) 4.639 5.512 ( 5.765 -1.551 -3.273) 6.808 5.690 ( 7.083 3.831 -7.681) 11.128 5.849 ( 3.425 9.811 -8.963) 13.723 5.889 ( 4.523 4.175 4.044) 7.365 6.359 ( 0.772 -1.493 -8.857) 9.015 6.658 ( -2.960 -6.018 -3.490) 7.560 7.519 ( -0.558 0.040 16.598) 16.607 7.865 ( 5.016 -4.961 -17.122) 18.518 8.036 ( -3.483 1.180 -0.885) 3.782 8.163 ( -6.085 -5.345 -2.295) 8.418 8.245 ( -2.668 -3.964 2.973) 5.627 8.351 ( 5.152 1.573 -14.080) 15.076 8.440 ( 3.369 -5.024 13.822) 15.088 8.781 ( -5.924 -1.659 1.725) 6.389 9.730 ( -1.540 7.344 -2.485) 7.904 9.873 ( 3.896 6.057 3.060) 7.824 10.243 ( 0.242 0.548 -7.912) 7.935 10.407 ( 2.090 -1.887 -5.455) 6.139 10.568 ( -3.058 -0.794 -4.217) 5.269 10.747 ( 1.051 -2.685 9.990) 10.398 11.127 ( 0.208 -5.633 1.780) 5.912 11.290 ( -4.084 -0.262 1.940) 4.530 11.355 ( 0.170 0.112 3.534) 3.540 11.431 ( 1.577 3.685 0.641) 4.059 11.603 ( -0.542 -0.870 -2.117) 2.352 11.629 ( 0.460 0.891 -2.857) 3.028 12.446 ( 5.150 7.628 9.847) 13.479 13.049 ( -3.873 -4.294 -2.963) 6.498 13.957 ( 2.443 3.576 13.128) 13.824 14.410 ( -0.877 -0.630 -14.949) 14.988 14.849 ( -2.664 -0.996 7.156) 7.701 14.891 ( -0.805 1.204 -2.429) 2.828 15.131 ( 5.559 2.040 0.679) 5.960 15.327 ( -0.449 -7.020 5.388) 8.861 15.513 ( -7.159 0.568 -2.110) 7.485 15.827 ( -9.339 -2.732 2.570) 10.064 16.070 ( 2.942 0.231 3.229) 4.375 16.305 ( -6.141 -0.775 -1.623) 6.399 16.601 ( 3.183 -2.076 9.725) 10.441 16.690 ( 7.082 -2.372 1.991) 7.729 16.845 ( 4.089 3.949 -0.120) 5.686 17.185 ( 1.827 9.238 -9.520) 13.391 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 8.889 12.788 18.374) 24.086 1.988 ( 9.702 12.693 20.911) 26.315 2.396 ( -18.397 -8.639 -11.661) 23.432 2.488 ( -21.325 -4.084 -8.252) 23.228 3.238 ( 6.456 5.479 10.917) 13.816 3.324 ( 3.361 1.536 1.352) 3.935 3.531 ( 9.268 -0.174 -3.541) 9.923 3.534 ( 1.652 -1.725 -5.390) 5.896 3.624 ( 0.984 1.055 6.770) 6.922 3.769 ( 2.261 0.263 7.227) 7.577 3.792 ( -3.750 -0.724 -12.174) 12.759 3.822 ( 10.666 7.935 13.013) 18.603 3.911 ( -4.139 -2.248 -7.648) 8.982 4.099 ( -3.150 -0.478 -13.056) 13.439 4.194 ( 0.627 -0.866 -8.125) 8.195 4.312 ( -2.756 -4.024 5.512) 7.359 4.409 ( -9.108 -4.192 -0.157) 10.028 4.448 ( -5.251 -1.840 12.175) 13.386 4.684 ( -0.330 -2.401 6.804) 7.223 4.758 ( -7.529 -1.724 0.434) 7.736 5.007 ( 2.867 6.360 3.204) 7.677 5.135 ( 1.266 -0.168 -1.483) 1.957 5.194 ( 1.740 0.333 3.760) 4.157 5.383 ( -3.158 -6.370 -0.318) 7.116 5.671 ( 4.845 8.684 2.095) 10.162 5.699 ( 2.819 2.503 -7.542) 8.431 5.808 ( 3.180 5.427 -13.056) 14.492 6.121 ( 6.666 -0.082 12.114) 13.827 6.288 ( 4.111 -0.887 -3.810) 5.674 6.543 ( -2.684 -4.867 0.325) 5.568 7.582 ( 4.422 -1.018 -10.369) 11.319 7.741 ( -7.456 -5.938 -17.149) 19.620 7.817 ( 6.268 0.162 -1.299) 6.403 8.116 ( 0.015 3.442 0.677) 3.508 8.248 ( 4.324 1.756 -14.801) 15.519 8.347 ( 1.383 -5.546 12.010) 13.301 8.570 ( -6.613 -1.207 4.453) 8.063 8.717 ( -1.395 -5.051 12.057) 13.147 9.711 ( 2.137 7.114 -8.904) 11.596 9.988 ( -1.401 0.063 5.966) 6.128 10.222 ( 5.087 3.829 -7.685) 9.980 10.352 ( 3.306 5.536 -15.110) 16.428 10.457 ( -6.565 -3.327 5.667) 9.289 10.861 ( -1.709 -2.410 10.988) 11.379 11.113 ( 3.151 -5.669 1.554) 6.670 11.197 ( -2.365 -5.034 -3.084) 6.360 11.381 ( -0.287 -0.057 -2.265) 2.284 11.448 ( -1.412 1.494 4.873) 5.289 11.620 ( -0.925 3.358 -1.449) 3.773 11.639 ( 0.289 1.106 3.803) 3.971 12.714 ( 4.879 5.082 11.353) 13.361 12.904 ( -6.257 -3.627 -2.819) 7.762 14.178 ( -2.260 -1.135 -16.889) 17.077 14.207 ( 4.408 3.571 13.133) 14.306 14.823 ( -2.290 1.138 -5.534) 6.096 14.897 ( -1.279 0.985 4.827) 5.090 15.218 ( 2.707 -1.255 -3.303) 4.451 15.369 ( 1.415 -0.911 5.844) 6.081 15.448 ( -3.863 2.119 7.270) 8.501 15.680 ( -10.593 -2.468 1.838) 11.031 16.146 ( 1.570 -1.157 -2.636) 3.279 16.209 ( -2.031 1.005 2.165) 3.134 16.611 ( 1.582 -1.740 -10.578) 10.837 16.762 ( 0.407 -1.473 9.661) 9.781 17.024 ( 7.555 1.145 -3.079) 8.239 17.158 ( -0.625 4.127 1.415) 4.408 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -21.336 -7.954 -16.961) 28.393 1.962 ( -24.728 -3.763 -10.076) 26.965 2.433 ( 9.650 10.590 14.402) 20.315 2.488 ( 8.984 10.389 17.820) 22.499 3.132 ( -21.436 -6.360 -11.111) 24.968 3.316 ( 1.107 -3.480 -5.186) 6.343 3.406 ( 1.809 1.481 -5.859) 6.308 3.573 ( -2.973 -6.699 -8.366) 11.122 3.653 ( -2.079 -3.158 -4.443) 5.834 3.671 ( 4.234 1.610 -0.360) 4.545 3.858 ( -3.209 -2.582 -5.140) 6.586 3.879 ( 7.515 4.349 7.834) 11.695 3.912 ( 4.617 2.174 -5.928) 7.822 3.984 ( -15.129 -7.289 -6.144) 17.882 4.173 ( 5.562 1.137 2.031) 6.030 4.269 ( 4.388 6.545 5.169) 9.424 4.388 ( 2.618 1.633 7.715) 8.309 4.641 ( -2.667 1.329 0.914) 3.117 4.707 ( 5.628 2.827 12.950) 14.400 4.854 ( -1.868 0.527 15.500) 15.621 5.066 ( -4.463 -0.955 -0.858) 4.644 5.174 ( 0.104 1.492 7.635) 7.780 5.274 ( -0.604 -4.924 5.895) 7.704 5.322 ( 4.715 -1.906 1.932) 5.440 5.617 ( -2.658 1.068 -5.902) 6.560 5.693 ( 5.716 0.736 -13.489) 14.668 5.846 ( -2.411 8.786 4.372) 10.106 6.300 ( 10.850 2.685 -2.146) 11.382 6.462 ( 3.431 -3.562 20.930) 21.506 6.513 ( -0.630 -2.756 3.907) 4.822 7.333 ( -4.185 -2.994 -24.555) 25.089 7.551 ( 12.092 1.385 -13.183) 17.942 7.927 ( 6.620 2.110 -2.576) 7.410 8.117 ( 6.397 1.406 -16.880) 18.106 8.187 ( -0.994 -1.415 5.537) 5.801 8.326 ( -7.445 -3.032 -1.229) 8.132 8.572 ( -1.325 -4.259 13.236) 13.967 8.840 ( -3.184 0.695 10.906) 11.382 9.744 ( 8.067 3.303 -4.569) 9.842 9.945 ( -5.052 -6.323 -0.918) 8.145 10.206 ( 4.778 6.902 -17.287) 19.217 10.252 ( -4.017 7.548 -1.392) 8.663 10.483 ( -1.048 0.432 6.135) 6.238 10.919 ( 0.117 -4.185 6.876) 8.051 11.098 ( 0.920 -5.397 -2.722) 6.115 11.145 ( 1.093 -2.282 -1.653) 3.022 11.371 ( 1.330 -1.147 3.355) 3.787 11.517 ( -0.728 0.816 4.443) 4.576 11.607 ( -1.849 4.500 -0.274) 4.873 11.691 ( -0.741 0.456 3.547) 3.652 12.725 ( -9.119 -3.672 -2.521) 10.149 12.948 ( 2.043 2.591 12.187) 12.626 13.909 ( -3.112 -1.025 -18.074) 18.368 14.461 ( 4.788 2.657 11.414) 12.659 14.706 ( -3.278 0.412 -7.562) 8.252 14.938 ( -1.127 1.726 2.416) 3.176 15.142 ( -1.298 -1.509 -5.325) 5.685 15.448 ( -2.967 -4.401 8.456) 9.984 15.535 ( -8.495 0.382 4.205) 9.487 15.593 ( 4.358 4.638 5.751) 8.578 16.047 ( -1.030 -0.664 -7.181) 7.284 16.293 ( 1.233 0.435 5.299) 5.458 16.466 ( -0.627 -0.471 -10.871) 10.899 16.821 ( 0.707 -4.909 -2.326) 5.478 16.957 ( -3.295 2.362 -2.343) 4.683 17.324 ( 4.896 1.305 8.347) 9.764 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -23.021 -5.042 -15.475) 28.193 1.420 ( -28.003 -2.601 -7.707) 29.160 2.415 ( -40.374 -8.689 -12.801) 43.237 2.823 ( 8.360 7.872 10.439) 15.519 2.868 ( 5.006 8.307 12.180) 15.570 3.237 ( 5.323 -5.398 -6.587) 10.043 3.313 ( -4.321 -6.384 -8.881) 11.760 3.388 ( 1.640 1.989 -4.880) 5.519 3.562 ( -3.751 -1.117 -2.354) 4.568 3.677 ( -6.761 -2.387 -6.330) 9.565 3.720 ( -2.007 -0.312 -0.881) 2.214 3.742 ( -0.972 -2.353 1.751) 3.090 3.930 ( 1.953 0.832 -3.533) 4.122 4.174 ( 10.196 5.753 5.177) 12.801 4.297 ( 6.259 -2.439 1.561) 6.896 4.363 ( 6.231 1.498 -0.095) 6.409 4.545 ( 1.198 1.401 4.526) 4.887 4.638 ( -3.820 4.405 0.315) 5.839 4.886 ( 0.786 -1.078 3.266) 3.528 4.963 ( -3.778 -2.218 2.003) 4.817 5.041 ( -0.200 3.877 8.934) 9.741 5.162 ( -0.607 -1.984 4.169) 4.657 5.361 ( 0.090 -1.769 -0.595) 1.869 5.367 ( 2.409 -1.687 -1.867) 3.484 5.562 ( 2.470 0.189 -2.087) 3.239 5.756 ( 4.663 0.628 13.004) 13.829 5.887 ( -5.549 5.186 2.307) 7.938 6.504 ( 13.768 2.722 0.307) 14.038 6.548 ( 0.641 -0.864 3.561) 3.720 6.773 ( -0.230 -3.081 29.849) 30.009 6.966 ( -1.124 -0.915 -23.387) 23.432 7.659 ( 16.063 2.410 -7.156) 17.750 7.934 ( 5.762 1.589 -15.415) 16.533 8.029 ( 5.588 -0.314 -10.701) 12.076 8.107 ( -8.029 -3.210 -0.542) 8.664 8.316 ( 1.751 2.895 3.776) 5.070 8.620 ( -2.213 -8.448 5.628) 10.390 8.914 ( -6.739 6.847 7.721) 12.325 9.717 ( -2.378 -6.610 -6.829) 9.797 9.906 ( -0.962 0.830 4.352) 4.534 10.092 ( 6.068 1.542 -9.964) 11.768 10.353 ( 3.894 13.061 -0.158) 13.630 10.550 ( 1.376 -1.854 4.600) 5.147 10.974 ( 0.309 -7.382 6.530) 9.861 11.051 ( -1.561 -0.184 -6.794) 6.973 11.076 ( 2.766 0.479 -1.333) 3.108 11.368 ( -3.489 -2.474 -1.993) 4.719 11.580 ( -0.495 1.283 5.983) 6.139 11.650 ( 1.634 1.093 0.658) 2.073 11.748 ( 1.558 1.400 5.941) 6.299 12.510 ( -11.938 -2.920 -1.721) 12.409 13.124 ( -1.431 0.722 13.295) 13.392 13.617 ( -3.155 -0.431 -20.358) 20.606 14.550 ( -3.916 -0.227 -8.327) 9.205 14.653 ( 2.863 1.018 6.570) 7.239 14.945 ( -3.272 1.982 0.549) 3.865 15.054 ( 0.387 -2.706 -3.468) 4.415 15.351 ( -8.407 -1.260 2.245) 8.793 15.621 ( 1.461 0.925 8.881) 9.048 15.756 ( 4.279 3.118 3.832) 6.536 15.950 ( -0.255 -0.343 -5.959) 5.975 16.293 ( 0.096 -1.319 -7.529) 7.644 16.399 ( -1.993 2.022 4.321) 5.170 16.643 ( -3.777 -4.779 -10.114) 11.806 16.968 ( -1.520 0.569 3.418) 3.784 17.492 ( 3.959 0.399 7.001) 8.053 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -24.485 0.000 0.000) 24.485 0.918 ( -30.070 0.000 0.000) 30.070 1.570 ( -50.475 0.000 0.000) 50.475 2.982 ( 1.103 -0.000 -0.000) 1.103 3.065 ( -1.916 0.000 0.000) 1.916 3.211 ( 7.579 -0.000 -0.000) 7.579 3.252 ( 5.978 -0.000 -0.000) 5.978 3.382 ( 1.287 -0.000 -0.000) 1.287 3.520 ( -2.022 0.000 0.000) 2.022 3.556 ( 0.652 -0.000 -0.000) 0.652 3.664 ( -4.246 0.000 0.000) 4.246 3.704 ( -5.292 0.000 0.000) 5.292 3.925 ( 0.854 -0.000 -0.000) 0.854 4.325 ( 4.132 -0.000 -0.000) 4.132 4.418 ( 6.116 -0.000 -0.000) 6.116 4.474 ( 8.219 -0.000 -0.000) 8.219 4.574 ( -3.011 0.000 0.000) 3.011 4.606 ( 1.413 -0.000 -0.000) 1.413 4.853 ( -3.939 0.000 0.000) 3.939 4.884 ( -5.869 0.000 0.000) 5.869 5.145 ( -0.751 0.000 0.000) 0.751 5.212 ( 0.874 -0.000 -0.000) 0.874 5.345 ( 0.405 -0.000 -0.000) 0.405 5.372 ( 5.387 -0.000 -0.000) 5.387 5.620 ( 5.173 -0.000 -0.000) 5.173 5.824 ( -5.386 0.000 0.000) 5.386 5.950 ( 1.561 -0.000 -0.000) 1.561 6.577 ( 0.278 -0.000 -0.000) 0.278 6.720 ( 11.890 -0.000 -0.000) 11.890 6.775 ( 0.681 -0.000 -0.000) 0.681 7.131 ( 5.766 -0.000 -0.000) 5.766 7.705 ( -0.285 0.000 0.000) 0.285 7.901 ( 9.171 -0.000 -0.000) 9.171 7.981 ( -4.078 0.000 0.000) 4.078 8.036 ( 4.804 -0.000 -0.000) 4.804 8.411 ( 3.956 -0.000 -0.000) 3.956 8.554 ( -3.248 0.000 0.000) 3.248 8.885 ( -8.823 0.000 0.000) 8.823 9.597 ( -2.571 0.000 0.000) 2.571 9.818 ( -8.576 0.000 0.000) 8.576 10.263 ( 16.799 -0.000 -0.000) 16.799 10.512 ( 5.594 -0.000 -0.000) 5.594 10.598 ( 2.203 -0.000 -0.000) 2.203 10.886 ( -6.259 0.000 0.000) 6.259 11.061 ( 4.994 -0.000 -0.000) 4.994 11.131 ( 2.650 -0.000 -0.000) 2.650 11.251 ( -5.715 0.000 0.000) 5.715 11.585 ( -3.442 0.000 0.000) 3.442 11.706 ( 3.489 -0.000 -0.000) 3.489 11.879 ( 5.398 -0.000 -0.000) 5.398 12.293 ( -12.921 0.000 0.000) 12.921 13.220 ( -5.229 0.000 0.000) 5.229 13.354 ( -2.568 0.000 0.000) 2.568 14.412 ( -4.430 0.000 0.000) 4.430 14.718 ( 0.277 -0.000 -0.000) 0.277 14.883 ( -4.813 0.000 0.000) 4.813 15.038 ( 1.310 -0.000 -0.000) 1.310 15.277 ( -3.512 0.000 0.000) 3.512 15.737 ( 3.466 -0.000 -0.000) 3.466 15.853 ( 3.057 -0.000 -0.000) 3.057 15.899 ( -0.064 0.000 0.000) 0.064 16.223 ( -0.722 0.000 0.000) 0.722 16.443 ( -3.424 0.000 0.000) 3.424 16.445 ( -3.540 0.000 0.000) 3.540 16.973 ( -1.032 0.000 0.000) 1.032 17.613 ( 3.858 -0.000 -0.000) 3.858 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -0.000 14.366 21.124) 25.546 1.847 ( -0.000 13.831 23.908) 27.620 2.828 ( 0.000 -4.522 -7.884) 9.089 2.964 ( -0.000 -0.369 8.207) 8.215 3.087 ( -0.000 3.208 4.281) 5.350 3.134 ( 0.000 -4.507 -14.738) 15.412 3.257 ( -0.000 8.499 13.709) 16.130 3.482 ( -0.000 -0.008 2.140) 2.140 3.572 ( -0.000 4.848 5.631) 7.430 3.607 ( -0.000 0.875 3.107) 3.228 3.745 ( -0.000 2.366 3.214) 3.991 3.914 ( 0.000 2.706 -15.587) 15.821 4.053 ( -0.000 -2.268 -1.082) 2.513 4.103 ( 0.000 -8.653 -10.923) 13.935 4.218 ( -0.000 -1.659 7.936) 8.108 4.391 ( 0.000 -1.724 -8.993) 9.157 4.485 ( -0.000 -3.231 6.470) 7.232 4.569 ( -0.000 -1.818 0.652) 1.931 4.709 ( -0.000 -3.131 11.138) 11.570 4.854 ( -0.000 1.676 5.845) 6.081 4.989 ( -0.000 -2.214 2.219) 3.135 5.122 ( 0.000 1.227 -10.264) 10.337 5.296 ( 0.000 3.817 2.723) 4.689 5.391 ( -0.000 -4.792 0.580) 4.827 5.496 ( 0.000 8.800 3.294) 9.397 5.575 ( 0.000 3.377 -6.575) 7.392 5.825 ( 0.000 6.979 -4.187) 8.139 5.963 ( -0.000 3.767 6.547) 7.553 6.223 ( 0.000 -3.730 -7.485) 8.363 6.577 ( 0.000 -5.072 -3.955) 6.432 7.511 ( 0.000 -5.448 -21.770) 22.441 7.703 ( -0.000 0.295 10.495) 10.499 7.923 ( 0.000 -9.394 -21.827) 23.762 8.116 ( 0.000 7.717 -20.115) 21.544 8.140 ( 0.000 3.571 2.110) 4.148 8.398 ( -0.000 -5.507 16.925) 17.798 8.513 ( -0.000 -9.552 14.438) 17.311 8.836 ( -0.000 -3.880 2.574) 4.656 9.822 ( 0.000 13.796 -10.489) 17.330 9.827 ( 0.000 8.415 -7.905) 11.545 10.118 ( 0.000 -3.088 -4.313) 5.305 10.344 ( 0.000 1.714 0.634) 1.827 10.609 ( -0.000 -3.952 2.709) 4.791 10.808 ( -0.000 -2.815 9.258) 9.676 11.086 ( -0.000 -6.102 -0.452) 6.118 11.256 ( 0.000 -4.416 -9.443) 10.425 11.427 ( -0.000 -1.698 6.698) 6.910 11.456 ( 0.000 4.938 -0.039) 4.939 11.612 ( 0.000 2.381 0.867) 2.534 11.642 ( -0.000 0.369 5.283) 5.296 12.629 ( -0.000 6.587 14.808) 16.207 13.005 ( 0.000 -3.434 -3.059) 4.599 14.132 ( -0.000 3.961 12.580) 13.189 14.210 ( 0.000 -0.485 -17.305) 17.312 14.864 ( 0.000 1.341 -4.044) 4.261 14.945 ( -0.000 -0.535 4.642) 4.673 15.126 ( 0.000 4.819 0.942) 4.910 15.336 ( -0.000 -4.211 4.967) 6.512 15.561 ( -0.000 -0.865 2.350) 2.504 15.972 ( -0.000 -3.999 7.560) 8.552 16.014 ( 0.000 0.802 -2.853) 2.963 16.411 ( 0.000 -0.136 -7.652) 7.653 16.444 ( -0.000 -5.530 4.123) 6.898 16.782 ( 0.000 4.322 -6.410) 7.731 16.808 ( -0.000 -0.172 12.117) 12.118 17.183 ( 0.000 6.571 -2.926) 7.193 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 2.948 12.279 17.740) 21.775 2.268 ( 3.345 11.521 20.620) 23.856 2.449 ( -17.084 -6.172 -15.257) 23.722 2.709 ( -21.305 -1.703 -4.401) 21.821 3.126 ( 10.369 -3.725 -2.764) 11.359 3.268 ( 10.529 2.061 -0.284) 10.732 3.369 ( 2.693 -5.537 -8.344) 10.370 3.454 ( 3.661 2.445 4.664) 6.413 3.645 ( 2.928 -0.336 -2.524) 3.880 3.676 ( -0.571 3.183 -12.441) 12.854 3.804 ( -5.932 -5.503 -7.027) 10.717 3.864 ( -1.591 0.165 5.819) 6.035 3.995 ( 3.939 1.704 9.605) 10.520 4.083 ( 1.611 8.084 7.158) 10.917 4.129 ( -7.652 -0.659 -5.560) 9.481 4.389 ( 3.967 -2.881 2.961) 5.727 4.444 ( -8.381 -1.088 -0.243) 8.455 4.587 ( 1.543 0.299 4.183) 4.468 4.770 ( -5.858 -4.428 2.190) 7.663 4.923 ( -2.684 -0.273 9.948) 10.307 5.041 ( 5.706 -1.694 2.143) 6.326 5.132 ( 0.843 3.692 14.342) 14.834 5.301 ( -7.374 2.822 2.824) 8.385 5.364 ( -1.152 -4.837 0.506) 4.998 5.494 ( 3.458 2.475 -8.469) 9.477 5.647 ( 3.567 5.677 -5.031) 8.383 5.895 ( -0.402 8.588 6.372) 10.702 6.061 ( 4.074 2.430 -5.037) 6.919 6.207 ( 9.078 -5.403 7.543) 12.980 6.505 ( 0.716 -3.294 -1.753) 3.799 7.254 ( 5.513 -3.411 -18.431) 19.538 7.500 ( -4.304 -6.385 -26.788) 27.873 7.808 ( 1.753 0.389 3.318) 3.773 7.956 ( 3.527 4.440 -18.292) 19.151 8.195 ( -0.313 3.010 2.334) 3.822 8.491 ( -5.350 -10.044 13.510) 17.664 8.687 ( 4.494 -2.584 13.707) 14.654 8.797 ( -2.550 -4.978 4.691) 7.300 9.654 ( -2.685 8.232 -15.188) 17.483 9.908 ( 9.506 11.389 -17.930) 23.272 10.070 ( -1.753 -3.288 4.069) 5.517 10.415 ( -1.888 4.562 6.419) 8.098 10.584 ( -4.337 -2.272 4.584) 6.707 10.905 ( 1.223 -3.984 4.145) 5.877 11.029 ( 2.588 -6.877 -0.629) 7.375 11.079 ( 0.489 -3.889 -9.246) 10.043 11.441 ( -3.545 0.949 3.106) 4.808 11.511 ( 0.763 1.176 1.671) 2.181 11.665 ( -0.221 3.349 2.030) 3.923 11.709 ( -1.026 0.251 5.409) 5.511 12.896 ( 1.185 4.173 17.767) 18.289 12.919 ( -3.444 -2.476 -2.300) 4.825 13.971 ( -1.027 -0.483 -18.937) 18.971 14.333 ( 2.741 3.356 10.848) 11.682 14.809 ( -2.150 0.950 -3.935) 4.583 14.972 ( -1.391 1.081 2.149) 2.779 15.169 ( -0.359 1.727 -1.605) 2.385 15.403 ( 3.449 -0.440 5.715) 6.689 15.593 ( -2.374 -1.268 7.588) 8.051 15.868 ( -10.526 -0.281 1.712) 10.668 16.080 ( 1.013 -2.311 -0.303) 2.541 16.271 ( -2.022 0.654 -1.511) 2.608 16.463 ( 1.523 -2.854 -3.803) 4.992 16.756 ( 3.483 0.878 -6.088) 7.069 16.956 ( 2.510 0.719 5.475) 6.066 17.213 ( 0.866 2.870 1.679) 3.435 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -21.801 -3.717 -12.646) 25.476 2.216 ( -23.850 -1.699 -4.630) 24.355 2.603 ( 5.119 9.989 15.573) 19.196 2.726 ( 3.131 10.543 19.009) 21.961 3.104 ( 2.372 -7.285 -10.569) 13.054 3.273 ( 4.900 -0.732 -2.996) 5.790 3.371 ( -8.224 -6.767 -11.129) 15.404 3.401 ( -4.673 -1.952 -1.831) 5.385 3.591 ( 0.776 -0.822 -3.849) 4.012 3.618 ( 4.247 2.486 -0.402) 4.938 3.747 ( 5.222 0.526 -3.498) 6.307 3.839 ( -4.743 -4.119 -4.019) 7.458 3.942 ( 2.652 3.682 5.514) 7.142 4.103 ( 2.629 -2.396 -2.122) 4.142 4.143 ( -15.032 -2.504 -1.027) 15.274 4.388 ( -4.927 2.272 4.725) 7.194 4.478 ( 2.346 5.207 8.135) 9.939 4.665 ( 2.220 0.787 1.538) 2.813 4.768 ( 4.120 2.805 3.905) 6.332 4.975 ( 2.004 -3.579 0.372) 4.119 5.117 ( -0.888 2.810 3.549) 4.613 5.218 ( -3.713 -1.671 0.852) 4.159 5.294 ( -2.245 -2.779 1.950) 4.070 5.383 ( -0.040 -0.971 0.349) 1.032 5.516 ( 2.684 0.189 3.904) 4.741 5.656 ( 0.542 2.911 7.358) 7.931 6.025 ( -2.259 7.996 3.722) 9.105 6.114 ( 9.443 1.540 -3.213) 10.093 6.498 ( 8.258 -1.722 5.231) 9.926 6.508 ( 9.855 -3.084 7.274) 12.631 7.045 ( -3.328 -3.406 -23.865) 24.335 7.206 ( 12.052 -1.197 -10.601) 16.096 7.841 ( 2.021 0.478 -3.100) 3.732 7.854 ( 4.281 1.393 -10.759) 11.663 8.249 ( 0.773 2.144 2.235) 3.192 8.402 ( -8.515 -5.641 1.829) 10.377 8.741 ( -5.322 -4.058 7.835) 10.304 8.975 ( 4.051 0.842 13.568) 14.185 9.530 ( 7.465 1.535 -15.993) 17.715 9.850 ( 0.635 1.243 -7.714) 7.839 10.129 ( 1.032 5.324 0.812) 5.484 10.457 ( -8.138 6.535 3.505) 11.010 10.557 ( -3.116 -3.027 3.051) 5.309 10.871 ( 2.347 -5.197 -0.818) 5.760 10.962 ( 4.753 -4.603 -4.370) 7.929 11.101 ( 2.342 -0.822 0.946) 2.656 11.437 ( -2.770 1.015 2.999) 4.207 11.547 ( 1.557 -0.214 0.931) 1.827 11.680 ( -2.943 2.708 0.469) 4.027 11.752 ( -0.887 0.140 3.357) 3.475 12.800 ( -6.912 -1.715 -1.297) 7.239 13.163 ( -0.565 1.963 19.452) 19.559 13.699 ( -1.971 -0.529 -20.474) 20.576 14.526 ( 4.551 1.914 6.718) 8.337 14.713 ( -5.367 0.275 -3.123) 6.216 14.986 ( -0.689 1.545 0.893) 1.913 15.115 ( -2.820 -0.653 -2.293) 3.693 15.540 ( 3.568 -1.068 6.549) 7.534 15.637 ( -2.986 -0.983 4.140) 5.198 15.740 ( -8.653 2.655 2.366) 9.355 15.992 ( -3.551 -1.577 -3.590) 5.290 16.267 ( 1.774 -0.635 -4.673) 5.038 16.446 ( -0.602 1.299 4.505) 4.727 16.691 ( 0.862 -2.333 -9.130) 9.463 17.015 ( -0.910 0.786 2.208) 2.514 17.319 ( 5.892 0.728 3.260) 6.773 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -24.246 0.000 0.000) 24.246 1.783 ( -27.513 0.000 0.000) 27.513 2.887 ( -22.787 0.000 0.000) 22.787 2.915 ( 2.603 -0.000 -0.000) 2.603 2.998 ( -6.860 0.000 0.000) 6.860 3.040 ( 4.414 -0.000 -0.000) 4.414 3.155 ( -0.721 0.000 0.000) 0.721 3.352 ( 2.442 -0.000 -0.000) 2.442 3.565 ( -0.653 0.000 0.000) 0.653 3.696 ( 4.457 -0.000 -0.000) 4.457 3.744 ( -1.903 0.000 0.000) 1.903 3.821 ( -16.109 0.000 0.000) 16.109 3.859 ( 6.457 -0.000 -0.000) 6.457 4.144 ( 7.669 -0.000 -0.000) 7.669 4.149 ( 7.382 -0.000 -0.000) 7.382 4.340 ( -2.928 0.000 0.000) 2.928 4.583 ( 0.702 -0.000 -0.000) 0.702 4.693 ( -0.840 0.000 0.000) 0.840 4.909 ( 2.570 -0.000 -0.000) 2.570 4.969 ( 1.879 -0.000 -0.000) 1.879 5.147 ( -1.481 0.000 0.000) 1.481 5.164 ( -0.480 0.000 0.000) 0.480 5.290 ( 0.214 -0.000 -0.000) 0.214 5.337 ( 0.204 -0.000 -0.000) 0.204 5.510 ( 0.363 -0.000 -0.000) 0.363 5.845 ( 3.296 -0.000 -0.000) 3.296 6.023 ( -5.281 0.000 0.000) 5.281 6.295 ( 14.676 -0.000 -0.000) 14.676 6.543 ( 2.167 -0.000 -0.000) 2.167 6.796 ( -2.003 0.000 0.000) 2.003 6.826 ( 14.563 -0.000 -0.000) 14.563 7.367 ( 16.826 -0.000 -0.000) 16.826 7.811 ( -0.975 0.000 0.000) 0.975 7.867 ( 5.870 -0.000 -0.000) 5.870 8.235 ( -10.141 0.000 0.000) 10.141 8.308 ( 2.760 -0.000 -0.000) 2.760 8.692 ( -5.452 0.000 0.000) 5.452 9.086 ( -3.564 0.000 0.000) 3.564 9.567 ( 10.060 -0.000 -0.000) 10.060 9.837 ( 4.881 -0.000 -0.000) 4.881 10.115 ( -7.059 0.000 0.000) 7.059 10.419 ( -3.484 0.000 0.000) 3.484 10.534 ( 1.251 -0.000 -0.000) 1.251 10.904 ( 5.017 -0.000 -0.000) 5.017 11.007 ( 5.698 -0.000 -0.000) 5.698 11.076 ( -4.462 0.000 0.000) 4.462 11.419 ( -3.877 0.000 0.000) 3.877 11.591 ( 3.442 -0.000 -0.000) 3.442 11.657 ( -1.739 0.000 0.000) 1.739 11.769 ( 0.430 -0.000 -0.000) 0.430 12.656 ( -10.100 0.000 0.000) 10.100 13.379 ( -4.625 0.000 0.000) 4.625 13.415 ( -1.104 0.000 0.000) 1.104 14.594 ( -7.068 0.000 0.000) 7.068 14.647 ( 4.366 -0.000 -0.000) 4.366 15.000 ( 0.473 -0.000 -0.000) 0.473 15.037 ( -4.449 0.000 0.000) 4.449 15.503 ( -10.376 0.000 0.000) 10.376 15.661 ( 2.995 -0.000 -0.000) 2.995 15.746 ( 1.367 -0.000 -0.000) 1.367 15.913 ( -1.538 0.000 0.000) 1.538 16.234 ( 0.266 -0.000 -0.000) 0.266 16.534 ( -1.420 0.000 0.000) 1.420 16.542 ( -2.702 0.000 0.000) 2.702 17.014 ( -1.485 0.000 0.000) 1.485 17.445 ( 6.938 -0.000 -0.000) 6.938 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 0.000 -3.671 -15.085) 15.525 2.507 ( -0.000 11.132 17.183) 20.474 2.557 ( -0.000 6.595 13.029) 14.603 2.930 ( -0.000 2.224 4.624) 5.131 2.980 ( -0.000 -5.219 -1.923) 5.562 3.105 ( 0.000 0.006 -6.882) 6.882 3.184 ( -0.000 -3.874 -2.504) 4.613 3.443 ( 0.000 -7.439 -16.388) 17.998 3.532 ( -0.000 2.017 5.567) 5.921 3.591 ( 0.000 1.308 -5.632) 5.782 3.814 ( 0.000 2.158 0.701) 2.269 3.892 ( 0.000 -0.501 -2.428) 2.479 3.960 ( -0.000 -4.960 1.356) 5.142 4.186 ( 0.000 -1.418 -4.076) 4.316 4.256 ( -0.000 -0.253 0.642) 0.690 4.387 ( -0.000 10.307 14.079) 17.448 4.551 ( 0.000 0.243 -0.811) 0.846 4.610 ( -0.000 0.860 6.918) 6.971 4.765 ( 0.000 -2.979 -3.818) 4.842 4.931 ( -0.000 -4.283 -2.941) 5.195 5.099 ( -0.000 4.240 7.404) 8.532 5.338 ( -0.000 -5.912 2.709) 6.503 5.360 ( 0.000 2.964 -5.589) 6.326 5.375 ( -0.000 -0.162 11.657) 11.659 5.581 ( -0.000 5.296 8.759) 10.236 5.595 ( -0.000 3.861 3.263) 5.055 5.973 ( 0.000 0.628 -5.319) 5.356 6.018 ( -0.000 2.786 6.192) 6.790 6.149 ( -0.000 -2.461 3.163) 4.007 6.458 ( 0.000 -1.098 -0.884) 1.410 6.989 ( 0.000 -1.981 -11.737) 11.903 7.136 ( 0.000 -5.357 -25.381) 25.940 7.762 ( 0.000 2.116 -10.148) 10.367 7.833 ( 0.000 0.223 -0.172) 0.282 8.239 ( -0.000 1.363 1.298) 1.882 8.589 ( -0.000 -6.705 4.169) 7.895 8.789 ( -0.000 -4.644 10.321) 11.318 8.871 ( -0.000 -0.729 14.663) 14.681 9.441 ( 0.000 4.526 -26.370) 26.756 9.813 ( 0.000 9.181 -5.680) 10.796 10.121 ( -0.000 -1.229 5.223) 5.366 10.533 ( -0.000 0.887 4.968) 5.047 10.680 ( -0.000 3.858 4.956) 6.281 10.858 ( -0.000 -7.683 -4.800) 9.060 10.922 ( -0.000 -6.932 -3.395) 7.719 10.977 ( 0.000 2.255 -0.730) 2.371 11.510 ( -0.000 -1.001 1.997) 2.234 11.513 ( 0.000 1.787 -0.116) 1.791 11.721 ( -0.000 2.030 2.055) 2.888 11.779 ( -0.000 0.025 3.451) 3.451 12.905 ( 0.000 -1.219 -1.409) 1.863 13.166 ( -0.000 2.725 20.970) 21.146 13.728 ( 0.000 -0.624 -20.493) 20.503 14.447 ( -0.000 2.060 6.538) 6.855 14.796 ( 0.000 0.523 -2.002) 2.069 15.003 ( -0.000 0.327 0.632) 0.712 15.194 ( 0.000 2.396 -0.645) 2.481 15.410 ( -0.000 -1.057 2.785) 2.979 15.696 ( -0.000 -1.074 7.508) 7.584 15.924 ( 0.000 1.118 -5.149) 5.269 16.128 ( -0.000 -2.053 7.505) 7.780 16.220 ( 0.000 0.086 -5.105) 5.105 16.426 ( -0.000 -2.877 0.970) 3.036 16.642 ( 0.000 2.592 -7.768) 8.189 17.012 ( -0.000 -0.269 4.335) 4.343 17.232 ( 0.000 1.283 0.452) 1.360 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -15.374 0.000 0.000) 15.374 2.507 ( -17.821 0.000 0.000) 17.821 2.788 ( 3.626 -0.000 -0.000) 3.626 2.868 ( 0.999 -0.000 -0.000) 0.999 2.958 ( -1.908 0.000 0.000) 1.908 3.135 ( 8.587 -0.000 -0.000) 8.587 3.188 ( -2.278 0.000 0.000) 2.278 3.393 ( 17.141 -0.000 -0.000) 17.141 3.565 ( 0.597 -0.000 -0.000) 0.597 3.566 ( -3.187 0.000 0.000) 3.187 3.770 ( -4.613 0.000 0.000) 4.613 3.886 ( -7.514 0.000 0.000) 7.514 3.955 ( 6.270 -0.000 -0.000) 6.270 4.042 ( -5.311 0.000 0.000) 5.311 4.296 ( -3.156 0.000 0.000) 3.156 4.505 ( -4.836 0.000 0.000) 4.836 4.561 ( 0.554 -0.000 -0.000) 0.554 4.675 ( -2.418 0.000 0.000) 2.418 4.713 ( 5.689 -0.000 -0.000) 5.689 4.888 ( 1.825 -0.000 -0.000) 1.825 5.182 ( -0.017 0.000 0.000) 0.017 5.311 ( -2.567 0.000 0.000) 2.567 5.325 ( -1.410 0.000 0.000) 1.410 5.340 ( -5.104 0.000 0.000) 5.104 5.588 ( -4.535 0.000 0.000) 4.535 5.751 ( 2.168 -0.000 -0.000) 2.168 5.959 ( 5.493 -0.000 -0.000) 5.493 6.141 ( -2.167 0.000 0.000) 2.167 6.270 ( 19.547 -0.000 -0.000) 19.547 6.468 ( 1.971 -0.000 -0.000) 1.971 6.889 ( -2.510 0.000 0.000) 2.510 6.971 ( 7.655 -0.000 -0.000) 7.655 7.725 ( 2.896 -0.000 -0.000) 2.896 7.831 ( -0.292 0.000 0.000) 0.292 8.257 ( 0.659 -0.000 -0.000) 0.659 8.518 ( -7.536 0.000 0.000) 7.536 8.810 ( -0.846 0.000 0.000) 0.846 9.112 ( 0.587 -0.000 -0.000) 0.587 9.226 ( 7.223 -0.000 -0.000) 7.223 9.818 ( -0.037 0.000 0.000) 0.037 10.160 ( 0.319 -0.000 -0.000) 0.319 10.547 ( -1.677 0.000 0.000) 1.677 10.723 ( -11.104 0.000 0.000) 11.104 10.790 ( 2.139 -0.000 -0.000) 2.139 10.823 ( 5.159 -0.000 -0.000) 5.159 11.052 ( 5.240 -0.000 -0.000) 5.240 11.502 ( -2.211 0.000 0.000) 2.211 11.525 ( 0.985 -0.000 -0.000) 0.985 11.733 ( -1.553 0.000 0.000) 1.553 11.790 ( -1.114 0.000 0.000) 1.114 12.864 ( -3.605 0.000 0.000) 3.605 13.424 ( 0.120 -0.000 -0.000) 0.120 13.473 ( -1.559 0.000 0.000) 1.559 14.521 ( 2.840 -0.000 -0.000) 2.840 14.763 ( -3.054 0.000 0.000) 3.054 15.005 ( -0.343 0.000 0.000) 0.343 15.157 ( -4.295 0.000 0.000) 4.295 15.482 ( 6.427 -0.000 -0.000) 6.427 15.731 ( -2.860 0.000 0.000) 2.860 15.848 ( -4.522 0.000 0.000) 4.522 16.080 ( -9.429 0.000 0.000) 9.429 16.199 ( 1.696 -0.000 -0.000) 1.696 16.479 ( 5.200 -0.000 -0.000) 5.200 16.594 ( -0.779 0.000 0.000) 0.779 17.040 ( 0.005 -0.000 -0.000) 0.005 17.266 ( 3.496 -0.000 -0.000) 3.496 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.000 0.000 31.455) 31.455 1.193 ( -0.000 0.000 31.455) 31.455 2.227 ( -0.000 0.000 53.396) 53.396 2.968 ( -0.000 0.000 0.897) 0.897 2.968 ( 0.000 0.000 0.897) 0.897 3.294 ( 0.000 -0.000 -3.581) 3.581 3.294 ( 0.000 -0.000 -3.581) 3.581 3.436 ( 0.000 -0.000 -4.503) 4.503 3.592 ( -0.000 0.000 0.576) 0.576 3.592 ( 0.000 0.000 0.576) 0.576 3.604 ( -0.000 0.000 6.653) 6.653 3.987 ( -0.000 0.000 12.589) 12.589 4.142 ( 0.000 -0.000 -30.268) 30.268 4.375 ( 0.000 -0.000 -7.348) 7.348 4.375 ( 0.000 -0.000 -7.348) 7.348 4.473 ( -0.000 0.000 17.856) 17.856 4.535 ( 0.000 -0.000 -14.969) 14.969 4.679 ( 0.000 -0.000 -1.621) 1.621 4.679 ( 0.000 -0.000 -1.621) 1.621 4.777 ( -0.000 0.000 7.758) 7.758 4.777 ( -0.000 0.000 7.758) 7.758 5.205 ( 0.000 0.000 0.515) 0.515 5.205 ( -0.000 0.000 0.515) 0.515 5.405 ( 0.000 -0.000 -4.700) 4.700 5.405 ( 0.000 -0.000 -4.700) 4.700 5.629 ( 0.000 0.000 -2.513) 2.513 5.629 ( 0.000 -0.000 -2.513) 2.513 5.778 ( -0.000 0.000 1.952) 1.952 6.382 ( 0.000 -0.000 -7.930) 7.930 6.753 ( 0.000 -0.000 -7.958) 7.958 7.528 ( -0.000 0.000 17.494) 17.494 7.995 ( -0.000 0.000 7.911) 7.911 8.025 ( 0.000 -0.000 -20.087) 20.087 8.025 ( 0.000 -0.000 -20.087) 20.087 8.408 ( -0.000 0.000 12.123) 12.123 8.408 ( -0.000 0.000 12.123) 12.123 8.521 ( 0.000 -0.000 -25.800) 25.800 8.868 ( -0.000 0.000 6.826) 6.826 9.654 ( 0.000 -0.000 -0.808) 0.808 9.654 ( 0.000 -0.000 -0.808) 0.808 10.297 ( 0.000 -0.000 -8.391) 8.391 10.297 ( 0.000 -0.000 -8.391) 8.391 10.745 ( -0.000 0.000 5.889) 5.889 10.745 ( -0.000 0.000 5.889) 5.889 11.220 ( -0.000 0.000 2.117) 2.117 11.220 ( -0.000 0.000 2.117) 2.117 11.381 ( -0.000 0.000 6.625) 6.625 11.381 ( -0.000 0.000 6.625) 6.625 11.626 ( 0.000 -0.000 -4.804) 4.804 11.626 ( 0.000 -0.000 -4.804) 4.804 12.277 ( -0.000 0.000 13.960) 13.960 13.157 ( 0.000 -0.000 -5.780) 5.780 13.885 ( -0.000 0.000 12.844) 12.844 14.419 ( 0.000 -0.000 -14.805) 14.805 14.901 ( -0.000 0.000 3.571) 3.571 14.901 ( -0.000 0.000 3.571) 3.571 15.020 ( 0.000 -0.000 -5.573) 5.573 15.547 ( 0.000 -0.000 -3.930) 3.930 15.547 ( 0.000 -0.000 -3.930) 3.930 16.036 ( -0.000 0.000 1.995) 1.995 16.036 ( -0.000 0.000 1.995) 1.995 16.597 ( 0.000 -0.000 -9.431) 9.431 16.611 ( -0.000 0.000 8.661) 8.661 16.611 ( -0.000 0.000 8.661) 8.661 16.631 ( -0.000 0.000 14.754) 14.754 16.843 ( 0.000 -0.000 -6.660) 6.660 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 5.093 2.940 28.082) 28.691 1.642 ( 6.222 3.592 29.500) 30.362 2.850 ( -10.901 -6.294 -0.203) 12.589 2.930 ( 8.401 4.850 37.764) 38.990 2.937 ( -13.088 -7.556 -4.151) 15.672 3.177 ( 2.923 1.687 1.581) 3.727 3.367 ( 6.202 3.581 -4.402) 8.407 3.464 ( 7.019 4.052 3.290) 8.747 3.576 ( -0.546 -0.315 -4.207) 4.254 3.602 ( 0.526 0.303 1.825) 1.923 3.630 ( 5.687 3.283 -13.962) 15.429 3.874 ( -1.080 -0.624 -3.961) 4.153 4.096 ( -4.947 -2.856 4.743) 7.425 4.207 ( -3.262 -1.883 -10.041) 10.724 4.306 ( 2.356 1.360 1.112) 2.939 4.315 ( -5.949 -3.435 -12.196) 13.997 4.598 ( -2.606 -1.504 -2.986) 4.239 4.623 ( -6.054 -3.495 3.703) 7.911 4.743 ( 0.950 0.548 19.774) 19.804 4.820 ( 0.303 0.175 6.155) 6.165 4.990 ( 4.369 2.522 6.143) 7.949 5.083 ( -8.289 -4.786 -5.582) 11.080 5.251 ( -3.965 -2.289 0.312) 4.589 5.346 ( 9.861 5.693 -1.526) 11.488 5.495 ( 9.365 5.407 -7.296) 13.045 5.548 ( -3.239 -1.870 -0.801) 3.824 5.647 ( 1.300 0.750 -2.057) 2.546 5.903 ( 8.368 4.831 3.834) 10.395 6.285 ( -0.151 -0.087 -5.522) 5.525 6.635 ( -0.844 -0.487 -8.005) 8.064 7.629 ( -4.053 -2.340 -12.062) 12.939 7.735 ( 1.888 1.090 0.623) 2.267 7.908 ( 6.143 3.547 -21.079) 22.240 8.060 ( -5.695 -3.288 -8.243) 10.545 8.133 ( 0.069 0.040 -12.085) 12.086 8.484 ( -4.118 -2.378 15.182) 15.909 8.640 ( 2.500 1.443 12.678) 13.002 8.889 ( -5.507 -3.180 4.977) 8.075 9.558 ( 0.890 0.514 -10.303) 10.354 9.744 ( 10.674 6.163 -8.803) 15.146 10.208 ( -0.576 -0.332 0.281) 0.722 10.263 ( 0.544 0.314 -4.801) 4.842 10.700 ( -7.869 -4.543 6.275) 11.042 10.869 ( 1.599 0.923 6.807) 7.053 11.228 ( 0.337 0.195 -1.029) 1.100 11.249 ( -1.466 -0.846 1.264) 2.112 11.395 ( -0.543 -0.314 -4.065) 4.113 11.436 ( 0.127 0.074 3.323) 3.326 11.585 ( -0.730 -0.422 -0.046) 0.845 11.624 ( 0.355 0.205 4.442) 4.461 12.532 ( 4.203 2.427 17.881) 18.528 13.054 ( -2.968 -1.713 -5.068) 6.118 14.077 ( 2.595 1.498 13.335) 13.668 14.212 ( -0.407 -0.235 -17.522) 17.528 14.882 ( -3.240 -1.871 -1.362) 3.982 14.913 ( -1.324 -0.764 2.872) 3.254 15.074 ( 6.751 3.898 0.300) 7.801 15.452 ( -4.187 -2.417 0.073) 4.835 15.541 ( -1.773 -1.023 4.267) 4.732 15.942 ( -8.756 -5.055 2.479) 10.410 16.116 ( 2.836 1.637 4.145) 5.283 16.326 ( -9.674 -5.586 -2.085) 11.364 16.629 ( -0.362 -0.209 -8.299) 8.310 16.782 ( -0.050 -0.029 11.100) 11.100 16.887 ( 7.934 4.581 9.298) 13.053 16.890 ( 8.926 5.154 -8.196) 13.169 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 6.113 3.530 22.406) 23.491 2.136 ( 7.863 4.540 24.883) 26.488 2.442 ( -20.169 -11.645 -13.742) 27.042 2.528 ( -18.152 -10.480 -1.950) 21.051 3.291 ( 2.518 1.454 3.922) 4.883 3.330 ( 3.713 2.143 4.251) 6.038 3.464 ( -1.834 -1.059 -8.267) 8.534 3.473 ( 8.534 4.927 -1.761) 10.011 3.569 ( 4.526 2.613 -11.027) 12.203 3.678 ( 4.236 2.446 3.979) 6.305 3.866 ( 13.214 7.629 19.674) 24.897 3.881 ( -3.633 -2.097 3.471) 5.445 3.911 ( -8.026 -4.634 -6.315) 11.215 3.972 ( -6.117 -3.532 -11.531) 13.522 4.112 ( 0.066 0.038 -4.055) 4.055 4.431 ( -1.419 -0.819 6.095) 6.312 4.463 ( -10.773 -6.220 -3.633) 12.959 4.596 ( 0.717 0.414 6.697) 6.748 4.764 ( -8.886 -5.130 -5.211) 11.508 4.877 ( -1.189 -0.687 8.589) 8.698 5.086 ( 2.415 1.395 24.882) 25.038 5.113 ( 1.458 0.842 -0.912) 1.914 5.253 ( 0.933 0.539 4.155) 4.293 5.469 ( -4.125 -2.382 0.435) 4.783 5.487 ( 8.744 5.048 -9.702) 14.002 5.598 ( 7.478 4.317 -0.610) 8.656 5.633 ( -0.287 -0.166 -2.472) 2.494 6.065 ( 7.042 4.066 -5.948) 10.075 6.364 ( 7.119 4.110 10.440) 13.288 6.547 ( 0.670 0.387 -5.249) 5.306 7.395 ( 2.923 1.688 -17.249) 17.577 7.539 ( -7.563 -4.366 -27.425) 28.782 7.823 ( 1.859 1.073 2.332) 3.169 7.874 ( 8.926 5.154 -20.268) 22.739 8.163 ( -0.452 -0.261 5.025) 5.052 8.645 ( -1.793 -1.035 19.278) 19.389 8.646 ( -9.839 -5.681 -0.849) 11.393 8.910 ( -1.077 -0.622 8.222) 8.315 9.502 ( 6.678 3.855 -7.440) 10.715 9.805 ( 13.279 7.667 -21.125) 26.103 10.199 ( -5.464 -3.155 3.450) 7.191 10.231 ( -1.518 -0.876 4.049) 4.412 10.631 ( -7.234 -4.177 8.028) 11.586 10.946 ( 0.159 0.092 0.180) 0.257 11.188 ( -1.140 -0.658 -3.376) 3.624 11.218 ( -0.476 -0.275 0.878) 1.036 11.355 ( 0.254 0.147 -0.692) 0.751 11.479 ( 2.437 1.407 -0.186) 2.820 11.576 ( -2.556 -1.476 2.509) 3.874 11.695 ( -0.290 -0.167 5.511) 5.522 12.846 ( 3.347 1.932 19.262) 19.645 12.923 ( -4.791 -2.766 -3.651) 6.628 13.967 ( -1.278 -0.738 -19.054) 19.111 14.309 ( 4.552 2.628 11.864) 12.976 14.789 ( -3.961 -2.287 -1.963) 4.977 14.930 ( -0.335 -0.193 2.385) 2.416 15.165 ( 2.082 1.202 -3.106) 3.928 15.443 ( 0.844 0.487 6.348) 6.422 15.587 ( -2.648 -1.529 9.574) 10.050 15.782 ( -10.008 -5.778 2.092) 11.744 16.133 ( -5.814 -3.356 -4.402) 8.027 16.239 ( 2.772 1.600 6.038) 6.834 16.490 ( -1.039 -0.600 -10.702) 10.769 16.888 ( 3.034 1.752 -11.038) 11.580 16.899 ( -0.089 -0.051 7.853) 7.854 17.146 ( 7.665 4.426 6.770) 11.144 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -22.058 -12.735 -10.902) 27.706 2.024 ( -22.180 -12.806 -2.676) 25.751 2.523 ( 6.535 3.773 19.190) 20.620 2.598 ( 7.673 4.430 19.716) 21.615 3.212 ( -21.037 -12.146 -2.803) 24.452 3.305 ( -1.736 -1.002 -6.647) 6.942 3.317 ( 1.432 0.827 -3.029) 3.451 3.550 ( 2.889 1.668 -5.384) 6.334 3.586 ( -0.923 -0.533 -5.995) 6.089 3.630 ( -0.259 -0.150 -5.098) 5.107 3.766 ( -0.030 -0.017 -7.211) 7.211 3.860 ( 1.609 0.929 -3.648) 4.094 3.904 ( 7.193 4.153 8.189) 11.664 4.067 ( -17.171 -9.914 -5.972) 20.707 4.177 ( 3.722 2.149 3.949) 5.837 4.281 ( 4.350 2.511 9.497) 10.744 4.437 ( 1.722 0.994 3.493) 4.019 4.665 ( -2.131 -1.231 2.127) 3.253 4.761 ( 5.160 2.979 5.738) 8.272 4.976 ( 0.900 0.520 7.189) 7.263 5.086 ( -2.421 -1.398 -0.476) 2.836 5.311 ( -4.127 -2.382 5.854) 7.548 5.327 ( 2.977 1.719 -0.951) 3.566 5.409 ( -0.962 -0.555 -4.075) 4.224 5.565 ( -1.883 -1.087 -3.389) 4.027 5.608 ( 5.784 3.340 17.120) 18.377 5.740 ( 5.232 3.021 0.516) 6.063 6.172 ( 11.137 6.430 -3.183) 13.248 6.528 ( 2.202 1.271 -3.078) 3.992 6.696 ( 8.715 5.032 13.341) 16.711 7.070 ( -5.505 -3.178 -24.593) 25.401 7.355 ( 9.695 5.597 -8.707) 14.182 7.827 ( 9.071 5.237 -15.783) 18.943 7.847 ( 1.272 0.734 -3.886) 4.154 8.235 ( 0.998 0.576 5.653) 5.769 8.394 ( -10.711 -6.184 -4.048) 13.014 8.865 ( -1.719 -0.992 20.263) 20.360 8.871 ( -4.743 -2.739 -4.816) 7.293 9.686 ( 11.882 6.860 5.408) 14.747 9.745 ( 10.169 5.871 -24.840) 27.476 10.153 ( -5.826 -3.364 7.520) 10.090 10.190 ( -6.960 -4.018 2.101) 8.307 10.623 ( -4.225 -2.439 8.811) 10.071 10.915 ( 2.543 1.468 -6.134) 6.801 11.119 ( -0.900 -0.520 -3.706) 3.849 11.218 ( -3.964 -2.288 2.966) 5.454 11.429 ( 5.637 3.255 3.145) 7.230 11.494 ( -1.258 -0.727 -3.251) 3.561 11.561 ( 0.521 0.301 2.056) 2.142 11.739 ( -0.835 -0.482 3.367) 3.502 12.765 ( -7.311 -4.221 -2.450) 8.791 13.129 ( 0.312 0.180 20.134) 20.137 13.687 ( -2.270 -1.311 -20.182) 20.351 14.534 ( 5.048 2.915 7.856) 9.782 14.670 ( -5.456 -3.150 -1.953) 6.595 14.952 ( -0.410 -0.236 2.053) 2.107 15.118 ( -1.813 -1.047 -2.047) 2.928 15.570 ( -9.104 -5.256 -1.435) 10.610 15.597 ( 4.945 2.855 6.097) 8.353 15.686 ( -3.676 -2.122 12.233) 12.949 15.988 ( -3.209 -1.853 -4.480) 5.814 16.338 ( -1.034 -0.597 -9.453) 9.528 16.361 ( 1.269 0.733 6.417) 6.583 16.756 ( -1.351 -0.780 -11.815) 11.918 16.973 ( -0.212 -0.122 4.390) 4.397 17.355 ( 6.705 3.871 3.593) 8.536 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -22.576 -13.034 4.566) 26.465 1.528 ( -25.141 -14.515 1.155) 29.053 2.584 ( -35.846 -20.696 -1.988) 41.439 2.890 ( 7.515 4.339 16.228) 18.402 2.908 ( 3.882 2.241 9.108) 10.151 3.227 ( 1.022 0.590 -3.005) 3.228 3.262 ( -1.306 -0.754 -9.553) 9.671 3.395 ( -4.612 -2.663 0.660) 5.367 3.526 ( -0.285 -0.164 -1.290) 1.332 3.614 ( -5.431 -3.136 -6.524) 9.050 3.684 ( 3.254 1.879 -3.315) 5.011 3.802 ( -3.543 -2.046 -1.495) 4.356 3.902 ( 1.026 0.592 1.365) 1.807 4.151 ( 7.438 4.294 5.447) 10.170 4.297 ( 5.838 3.371 -0.968) 6.810 4.334 ( 1.837 1.060 -0.216) 2.132 4.554 ( 2.109 1.217 1.493) 2.856 4.672 ( -3.011 -1.738 6.457) 7.334 4.910 ( 2.835 1.637 1.158) 3.472 5.004 ( -4.575 -2.641 -2.003) 5.650 5.052 ( 1.840 1.063 0.794) 2.269 5.297 ( 0.101 0.058 1.087) 1.093 5.326 ( 0.886 0.511 -3.143) 3.306 5.332 ( -2.705 -1.561 1.820) 3.614 5.539 ( 2.800 1.617 -2.373) 4.011 5.782 ( 1.924 1.111 -4.545) 5.059 5.898 ( 2.515 1.452 5.717) 6.412 6.409 ( 13.410 7.742 -0.022) 15.484 6.543 ( 2.457 1.418 -2.379) 3.702 6.797 ( -1.918 -1.108 -2.277) 3.177 6.972 ( 8.539 4.930 -2.611) 10.200 7.545 ( 12.249 7.072 1.564) 14.231 7.806 ( -0.469 -0.271 2.101) 2.169 7.856 ( 8.138 4.698 -6.613) 11.490 8.153 ( -8.153 -4.707 -3.628) 10.089 8.337 ( 2.241 1.294 5.194) 5.803 8.658 ( -5.090 -2.939 -11.871) 13.247 9.034 ( -4.408 -2.545 13.472) 14.402 9.629 ( 3.438 1.985 -13.295) 13.874 10.036 ( -6.101 -3.522 11.834) 13.772 10.044 ( 9.730 5.618 -0.178) 11.237 10.172 ( 1.155 0.667 4.116) 4.327 10.668 ( -1.756 -1.014 6.970) 7.259 10.879 ( 2.250 1.299 -10.622) 10.935 11.073 ( 0.585 0.338 -2.636) 2.721 11.176 ( -4.213 -2.432 6.308) 7.966 11.378 ( -5.136 -2.965 -3.182) 6.731 11.567 ( 3.890 2.246 -0.198) 4.496 11.618 ( 3.633 2.097 -1.022) 4.317 11.765 ( 1.872 1.081 0.382) 2.195 12.570 ( -9.878 -5.703 -1.102) 11.460 13.340 ( -4.446 -2.567 5.517) 7.536 13.402 ( -1.421 -0.820 -3.391) 3.767 14.540 ( -6.142 -3.546 1.122) 7.181 14.677 ( 3.168 1.829 0.945) 3.779 14.957 ( -2.105 -1.215 2.337) 3.372 15.073 ( -1.490 -0.861 0.559) 1.810 15.358 ( -6.509 -3.758 -5.175) 9.125 15.755 ( 4.397 2.538 3.493) 6.162 15.772 ( -2.926 -1.690 8.329) 8.988 15.898 ( -0.345 -0.199 -2.076) 2.114 16.243 ( -0.733 -0.423 -1.677) 1.878 16.440 ( -0.637 -0.367 5.120) 5.173 16.567 ( -3.303 -1.907 -9.803) 10.519 16.996 ( -0.801 -0.462 0.824) 1.238 17.499 ( 5.659 3.267 -0.694) 6.571 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -20.553 -11.866 20.641) 31.453 1.105 ( -23.670 -13.666 11.774) 29.760 1.884 ( -38.534 -22.248 17.554) 47.833 2.983 ( 0.593 0.343 -0.481) 0.837 3.075 ( -3.856 -2.226 -5.401) 7.000 3.228 ( 7.377 4.259 10.664) 13.648 3.244 ( 1.362 0.786 -1.602) 2.244 3.390 ( 0.563 0.325 1.404) 1.547 3.475 ( 1.052 0.607 -3.692) 3.887 3.599 ( 0.538 0.311 8.930) 8.952 3.655 ( -1.695 -0.978 -3.119) 3.682 3.735 ( -3.347 -1.932 0.593) 3.910 3.959 ( 1.293 0.746 5.774) 5.964 4.283 ( 3.942 2.276 -0.933) 4.647 4.377 ( 5.492 3.171 -4.130) 7.568 4.443 ( 7.265 4.195 1.677) 8.555 4.559 ( 0.240 0.139 -3.505) 3.516 4.694 ( -4.615 -2.664 8.642) 10.152 4.865 ( -3.206 -1.851 -3.334) 4.982 4.869 ( -4.068 -2.348 -3.941) 6.131 5.028 ( 0.964 0.556 -12.207) 12.258 5.325 ( -3.186 -1.840 1.898) 4.140 5.328 ( 0.644 0.372 0.293) 0.800 5.368 ( 3.994 2.306 1.947) 5.006 5.565 ( 4.116 2.377 -6.356) 7.937 5.734 ( 1.900 1.097 -5.233) 5.674 5.849 ( -0.772 -0.446 -9.985) 10.025 6.535 ( 1.251 0.722 -5.310) 5.503 6.648 ( 7.319 4.226 -9.497) 12.713 6.702 ( -5.922 -3.419 -34.679) 35.347 6.953 ( 0.331 0.191 23.412) 23.415 7.886 ( 12.786 7.382 13.860) 20.251 7.966 ( -3.882 -2.241 2.713) 5.240 7.983 ( 6.716 3.878 2.754) 8.230 8.082 ( 8.000 4.619 16.756) 19.134 8.408 ( -2.126 -1.227 -14.929) 15.129 8.441 ( 2.175 1.255 3.199) 4.067 8.957 ( -8.688 -5.016 -3.288) 10.557 9.607 ( -0.423 -0.244 4.450) 4.477 9.900 ( -7.706 -4.449 2.942) 9.371 10.308 ( 7.706 4.449 2.385) 9.212 10.405 ( 10.353 5.977 9.405) 15.211 10.691 ( -1.704 -0.984 0.660) 2.076 10.705 ( -2.271 -1.311 -16.550) 16.757 11.085 ( 2.253 1.301 -0.266) 2.615 11.223 ( -0.789 -0.456 7.725) 7.778 11.251 ( -4.095 -2.364 -0.065) 4.729 11.533 ( -3.423 -1.976 -6.058) 7.233 11.666 ( 3.276 1.892 -2.637) 4.612 11.780 ( 2.199 1.269 -8.441) 8.814 12.360 ( -10.737 -6.199 1.545) 12.494 13.135 ( -0.229 -0.132 -7.400) 7.405 13.589 ( -2.218 -1.280 20.474) 20.633 14.531 ( -0.869 -0.502 13.725) 13.762 14.681 ( 0.702 0.405 -5.804) 5.861 14.914 ( -4.528 -2.614 1.809) 5.532 15.091 ( 0.674 0.389 5.421) 5.477 15.213 ( -1.127 -0.651 -6.373) 6.504 15.720 ( -0.769 -0.444 -6.417) 6.478 15.849 ( 2.538 1.465 0.550) 2.982 15.960 ( 0.287 0.166 7.072) 7.079 16.278 ( 0.012 0.007 7.564) 7.564 16.418 ( -2.378 -1.373 -2.831) 3.944 16.464 ( -2.056 -1.187 3.230) 4.009 16.962 ( -1.300 -0.751 -2.876) 3.244 17.515 ( 0.562 0.325 -10.726) 10.745 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -0.000 2.888 28.268) 28.415 2.012 ( -0.000 5.479 28.286) 28.812 2.873 ( 0.000 -11.951 -8.714) 14.790 3.061 ( -0.000 -1.175 4.548) 4.697 3.064 ( 0.000 -5.695 -10.330) 11.795 3.156 ( -0.000 -4.943 1.532) 5.175 3.278 ( -0.000 6.294 9.274) 11.208 3.458 ( 0.000 12.180 -11.294) 16.611 3.514 ( -0.000 -3.799 -1.849) 4.225 3.608 ( 0.000 1.435 -0.668) 1.583 3.612 ( -0.000 9.394 21.875) 23.806 3.931 ( -0.000 -1.659 3.613) 3.976 4.048 ( 0.000 -3.633 -9.130) 9.826 4.101 ( 0.000 -3.461 -8.850) 9.503 4.256 ( 0.000 0.401 -7.244) 7.255 4.354 ( -0.000 -0.484 11.454) 11.465 4.529 ( 0.000 -3.750 -2.747) 4.649 4.648 ( -0.000 -2.396 -0.789) 2.522 4.931 ( -0.000 0.157 7.427) 7.429 5.011 ( -0.000 -4.777 0.756) 4.836 5.028 ( -0.000 -1.081 6.910) 6.994 5.074 ( -0.000 -0.642 15.457) 15.470 5.253 ( 0.000 1.618 0.710) 1.766 5.356 ( 0.000 6.495 -0.872) 6.553 5.376 ( 0.000 7.112 -5.180) 8.798 5.521 ( -0.000 -5.855 0.723) 5.899 5.728 ( 0.000 6.721 4.502) 8.089 5.882 ( 0.000 6.384 -1.667) 6.598 6.220 ( 0.000 -0.934 -2.485) 2.655 6.521 ( 0.000 0.625 -9.495) 9.515 7.359 ( 0.000 -7.262 -19.798) 21.088 7.675 ( 0.000 10.887 -19.032) 21.926 7.713 ( 0.000 -5.328 -31.613) 32.059 7.801 ( -0.000 0.583 3.901) 3.944 8.203 ( -0.000 -1.851 8.557) 8.755 8.682 ( -0.000 -3.052 16.176) 16.461 8.752 ( -0.000 -1.963 8.509) 8.733 8.954 ( -0.000 -4.839 2.981) 5.684 9.460 ( 0.000 8.747 -12.902) 15.588 9.511 ( 0.000 7.047 -18.835) 20.110 10.214 ( -0.000 -4.825 6.271) 7.912 10.325 ( -0.000 3.716 6.058) 7.107 10.784 ( -0.000 -7.778 5.214) 9.364 10.924 ( -0.000 0.200 5.029) 5.033 11.169 ( -0.000 -4.521 -1.999) 4.943 11.221 ( 0.000 -4.305 -8.412) 9.450 11.369 ( 0.000 3.950 -0.514) 3.984 11.446 ( 0.000 4.707 -2.383) 5.276 11.631 ( -0.000 -1.967 5.550) 5.888 11.702 ( -0.000 1.206 5.878) 6.001 12.785 ( -0.000 2.805 22.588) 22.761 12.994 ( 0.000 -1.282 -5.244) 5.398 13.986 ( 0.000 -0.147 -19.037) 19.038 14.235 ( -0.000 2.152 12.201) 12.389 14.867 ( -0.000 -4.125 0.166) 4.128 14.983 ( -0.000 0.493 1.938) 1.999 15.048 ( 0.000 5.073 1.086) 5.188 15.472 ( -0.000 -4.947 3.556) 6.092 15.609 ( -0.000 2.027 4.538) 4.970 16.012 ( -0.000 -3.655 -0.023) 3.655 16.121 ( -0.000 -1.252 6.221) 6.345 16.328 ( 0.000 -1.756 -7.899) 8.092 16.620 ( 0.000 2.278 -9.719) 9.982 16.625 ( -0.000 -9.038 4.060) 9.908 16.931 ( -0.000 0.464 7.880) 7.894 17.006 ( 0.000 12.077 1.682) 12.194 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -0.135 1.761 22.406) 22.476 2.399 ( -3.361 -0.509 13.065) 13.500 2.466 ( -8.949 -7.098 0.769) 11.448 2.756 ( -19.496 -5.433 2.351) 20.375 3.190 ( 8.089 -4.734 -0.443) 9.383 3.270 ( 8.639 -2.767 -0.579) 9.090 3.376 ( 4.211 -2.080 -2.094) 5.143 3.446 ( 0.446 5.422 1.576) 5.664 3.463 ( 1.439 5.104 -5.719) 7.800 3.626 ( 4.319 -1.416 -3.139) 5.524 3.808 ( -3.050 -5.917 -8.222) 10.579 3.883 ( -2.124 -0.349 -5.696) 6.089 4.009 ( -8.075 2.078 -6.704) 10.699 4.062 ( 5.036 8.832 17.156) 19.942 4.144 ( -2.837 -1.233 7.512) 8.124 4.443 ( 2.182 -6.550 -1.607) 7.089 4.525 ( -3.607 -1.006 4.842) 6.121 4.641 ( 1.815 0.755 3.405) 3.932 4.781 ( -8.657 -4.356 -7.426) 12.209 4.995 ( -2.144 1.331 4.910) 5.521 5.074 ( 3.132 -0.577 -0.004) 3.184 5.265 ( -1.198 -0.173 0.621) 1.360 5.321 ( 0.678 2.286 -2.917) 3.767 5.439 ( 0.063 0.458 17.645) 17.651 5.491 ( 1.755 0.068 9.091) 9.259 5.505 ( 5.401 2.670 -0.836) 6.082 5.781 ( -6.545 10.129 3.415) 12.534 5.931 ( 4.408 3.478 -5.786) 8.062 6.322 ( 12.842 1.592 3.549) 13.418 6.441 ( 2.486 2.658 -7.918) 8.714 7.121 ( 4.191 -4.379 -13.370) 14.679 7.249 ( -4.217 -4.389 -26.968) 27.647 7.597 ( 4.995 10.183 -15.205) 18.970 7.834 ( 0.024 -0.091 0.859) 0.864 8.264 ( -1.974 -2.817 7.787) 8.513 8.682 ( -7.161 -5.197 -6.012) 10.697 8.878 ( -0.179 -0.637 14.079) 14.094 8.950 ( 1.085 -3.922 4.716) 6.230 9.350 ( 6.256 3.654 -16.604) 18.115 9.503 ( 5.333 13.619 -6.797) 16.128 10.257 ( -1.857 -7.212 9.698) 12.228 10.425 ( -4.414 4.196 8.601) 10.539 10.747 ( -3.089 -7.768 5.211) 9.851 10.915 ( -2.159 -0.324 -6.611) 6.963 11.090 ( 1.619 -6.075 -5.817) 8.565 11.144 ( 5.437 -5.187 1.603) 7.684 11.391 ( -1.882 4.828 -0.419) 5.199 11.469 ( 0.911 5.453 -2.134) 5.926 11.658 ( -2.759 -0.380 3.035) 4.120 11.764 ( -0.642 0.265 3.586) 3.652 12.910 ( -2.310 -0.998 -3.906) 4.646 13.106 ( 0.813 1.957 23.374) 23.470 13.735 ( -0.825 -0.491 -19.754) 19.777 14.407 ( 2.586 2.353 8.668) 9.346 14.821 ( -3.147 -3.681 1.435) 5.050 14.982 ( -2.190 0.729 2.322) 3.274 15.129 ( 1.683 1.779 0.495) 2.499 15.488 ( 1.708 -2.114 3.958) 4.801 15.685 ( 0.049 1.547 3.583) 3.903 15.907 ( -8.255 -4.398 2.150) 9.597 16.165 ( -5.672 -4.600 1.074) 7.381 16.251 ( 3.746 -0.929 0.025) 3.859 16.438 ( -5.394 2.464 -3.747) 7.014 16.683 ( 6.724 -3.624 -6.169) 9.819 16.994 ( -1.079 1.687 2.913) 3.535 17.149 ( 5.173 6.423 1.670) 8.414 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -20.540 -12.127 2.545) 23.988 2.283 ( -23.169 -7.677 1.815) 24.476 2.731 ( 2.949 1.544 19.776) 20.054 2.827 ( 0.931 6.321 19.521) 20.540 3.144 ( 2.103 -10.462 -7.540) 13.066 3.250 ( 2.005 -2.486 -5.201) 6.104 3.420 ( 5.694 -6.430 -5.798) 10.363 3.438 ( -12.311 -4.718 1.723) 13.296 3.522 ( 3.270 5.719 -0.500) 6.606 3.539 ( -1.097 0.898 -4.118) 4.355 3.740 ( 2.596 0.527 0.142) 2.653 3.786 ( -1.667 1.844 -5.626) 6.151 3.943 ( 4.084 4.505 4.226) 7.405 4.145 ( -0.104 -4.782 -0.051) 4.784 4.186 ( -14.203 -6.771 -3.469) 16.113 4.416 ( -4.253 2.549 5.447) 7.366 4.469 ( 1.023 4.219 2.981) 5.266 4.682 ( 2.244 -0.162 1.305) 2.601 4.765 ( 4.629 2.098 2.715) 5.762 5.018 ( 1.744 -2.134 -1.439) 3.109 5.096 ( -1.271 1.828 0.175) 2.233 5.262 ( 1.035 -1.627 -0.219) 1.941 5.287 ( 0.206 0.603 -3.215) 3.278 5.412 ( -2.699 -5.628 1.074) 6.333 5.529 ( -0.641 -0.190 -2.198) 2.297 5.761 ( 1.115 4.455 4.340) 6.318 5.853 ( -1.292 11.438 3.073) 11.914 6.026 ( 10.422 4.747 -1.276) 11.523 6.437 ( 4.141 4.005 -4.848) 7.530 6.594 ( 16.096 1.498 -2.289) 16.327 6.891 ( -3.863 -3.018 -7.196) 8.707 7.148 ( 11.720 -0.423 -0.899) 11.762 7.631 ( 6.058 9.711 -5.917) 12.884 7.830 ( -0.605 -0.383 0.679) 0.987 8.311 ( -0.564 -2.449 6.830) 7.278 8.411 ( -8.510 -2.016 -10.702) 13.820 8.829 ( -5.087 -4.114 -5.402) 8.484 9.079 ( 2.239 2.760 1.013) 3.696 9.363 ( 10.277 1.335 -1.623) 10.489 9.691 ( 6.976 8.626 4.721) 12.056 10.261 ( -5.113 -7.331 9.936) 13.365 10.431 ( -11.201 2.184 5.552) 12.691 10.699 ( -0.942 -7.348 2.132) 7.708 10.826 ( 1.226 2.380 -4.590) 5.313 10.997 ( 3.658 -5.746 -6.421) 9.361 11.224 ( 3.959 -6.269 3.986) 8.418 11.396 ( -0.715 4.272 -1.273) 4.515 11.510 ( 2.053 4.349 -1.942) 5.187 11.621 ( -5.075 2.614 -0.096) 5.710 11.774 ( -1.044 -0.130 0.013) 1.052 12.805 ( -5.329 -1.459 -2.227) 5.957 13.404 ( 0.127 0.885 18.272) 18.294 13.465 ( -2.507 -1.379 -15.233) 15.499 14.551 ( 4.244 1.879 2.422) 5.235 14.744 ( -6.361 -3.574 2.955) 7.872 14.996 ( -1.014 0.125 2.950) 3.122 15.126 ( -1.956 -1.476 0.711) 2.552 15.576 ( 2.732 -0.585 -1.804) 3.326 15.634 ( -4.295 0.790 -2.318) 4.944 15.861 ( -3.410 -3.336 10.923) 11.920 16.009 ( -7.694 -4.456 -2.904) 9.354 16.240 ( 1.358 -1.363 -1.876) 2.687 16.473 ( -1.298 4.191 7.027) 8.284 16.610 ( 1.006 -2.631 -9.056) 9.484 17.015 ( -0.451 1.212 0.240) 1.315 17.293 ( 7.207 3.696 -0.994) 8.160 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -21.537 -11.956 16.166) 29.464 1.888 ( -26.214 -6.571 6.910) 27.895 2.912 ( -5.491 -6.281 -5.033) 9.743 2.998 ( -9.228 -2.985 9.108) 13.305 3.065 ( 2.071 -7.664 -7.123) 10.665 3.084 ( -6.527 -1.100 11.471) 13.244 3.221 ( -1.889 -2.092 7.252) 7.780 3.402 ( 0.646 -2.055 1.027) 2.386 3.549 ( -0.615 1.610 1.229) 2.117 3.588 ( 2.295 6.138 -3.953) 7.654 3.713 ( -3.066 5.023 1.328) 6.033 3.826 ( -11.351 -2.453 -2.353) 11.849 3.906 ( 4.712 -1.139 4.613) 6.692 4.136 ( 7.175 3.610 3.025) 8.583 4.157 ( 7.012 -4.649 -4.524) 9.553 4.336 ( -2.863 0.431 -1.905) 3.466 4.563 ( 0.035 1.117 -1.146) 1.600 4.739 ( 1.976 -1.941 3.276) 4.290 4.886 ( 3.843 2.184 -0.738) 4.481 4.950 ( -0.046 -2.413 -7.248) 7.640 5.059 ( -3.877 3.349 -3.866) 6.418 5.216 ( 1.609 -3.360 -4.279) 5.674 5.305 ( 2.234 -2.730 1.665) 3.900 5.343 ( -0.333 -1.935 -1.054) 2.229 5.554 ( 0.118 0.607 7.467) 7.492 5.676 ( -0.127 3.485 -17.896) 18.233 5.908 ( -2.707 8.361 -3.592) 9.494 6.257 ( 13.916 4.674 0.704) 14.697 6.467 ( 3.234 3.412 -6.088) 7.692 6.678 ( 9.209 0.014 -19.499) 21.565 6.963 ( -1.277 0.373 22.325) 22.364 7.423 ( 16.366 0.357 9.208) 18.782 7.800 ( 5.628 9.777 4.971) 12.328 7.883 ( 3.094 0.355 7.421) 8.048 8.160 ( -6.249 1.283 -10.733) 12.486 8.374 ( 1.306 -2.536 4.993) 5.750 8.594 ( -8.522 -1.400 -10.089) 13.281 9.055 ( 4.383 0.449 -13.361) 14.069 9.577 ( 1.973 2.713 13.999) 14.395 9.904 ( 7.906 -2.843 4.147) 9.370 10.255 ( -6.933 -4.657 9.998) 13.028 10.351 ( -6.261 6.583 5.378) 10.558 10.626 ( 0.869 -8.592 -3.893) 9.473 10.825 ( -0.242 3.786 -4.344) 5.768 10.970 ( 5.220 -1.686 -2.781) 6.150 11.234 ( -0.470 -7.247 4.974) 8.802 11.379 ( -1.314 0.687 -4.174) 4.429 11.549 ( 1.991 2.353 -2.092) 3.726 11.598 ( -1.377 5.580 -0.756) 5.797 11.737 ( -0.623 0.398 -3.738) 3.811 12.670 ( -8.686 -1.835 -0.202) 8.880 13.189 ( -2.063 -1.684 -15.489) 15.716 13.662 ( -2.107 -0.347 20.594) 20.704 14.608 ( 3.927 0.691 -5.203) 6.555 14.667 ( -6.785 -3.028 6.653) 9.973 15.026 ( -0.805 -0.238 4.157) 4.241 15.088 ( -2.350 -3.794 1.729) 4.786 15.382 ( -8.449 2.196 -8.437) 12.141 15.716 ( 5.077 -0.910 0.975) 5.249 15.795 ( -4.388 -5.926 -5.992) 9.501 15.953 ( -0.531 -0.949 8.209) 8.280 16.277 ( 0.336 -0.141 6.002) 6.013 16.478 ( -1.309 -1.956 -6.659) 7.063 16.563 ( -3.246 4.529 6.048) 8.224 17.002 ( -1.087 0.175 -1.685) 2.013 17.390 ( 6.609 2.299 -4.855) 8.516 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -20.747 -8.925 19.192) 29.638 1.595 ( -24.541 -5.289 14.798) 29.141 2.606 ( -30.015 -4.299 22.064) 37.499 2.893 ( 5.773 -10.719 -10.249) 15.914 2.899 ( 2.866 -9.599 -1.736) 10.167 3.238 ( -0.637 0.765 3.075) 3.233 3.363 ( -0.488 4.152 11.331) 12.078 3.428 ( -0.072 5.672 1.008) 5.762 3.523 ( -6.753 5.833 1.145) 8.997 3.601 ( 1.058 0.111 -1.767) 2.062 3.699 ( -1.863 1.341 -2.966) 3.751 3.816 ( -0.670 0.790 12.360) 12.403 4.014 ( 3.206 -1.252 6.599) 7.442 4.193 ( 9.446 -3.702 -4.304) 11.020 4.237 ( 3.702 1.892 -2.465) 4.834 4.362 ( 6.518 1.098 -0.940) 6.676 4.502 ( 0.094 -0.046 -7.910) 7.910 4.725 ( -0.372 -6.901 -4.131) 8.052 4.826 ( -0.568 -1.461 -15.584) 15.662 4.843 ( -0.479 0.155 -3.619) 3.654 4.952 ( -6.308 4.734 -0.209) 7.889 5.195 ( 5.032 -8.236 -2.508) 9.972 5.296 ( 1.611 -1.924 -5.652) 6.184 5.355 ( 3.283 1.190 1.298) 3.725 5.535 ( -3.487 5.609 -2.559) 7.083 5.722 ( 2.815 2.159 9.853) 10.473 5.838 ( -5.678 4.219 -5.797) 9.146 6.341 ( -5.519 -2.063 -27.703) 28.323 6.437 ( 1.600 2.543 -8.264) 8.793 6.521 ( 10.910 2.592 -1.047) 11.262 7.264 ( -0.450 0.395 24.082) 24.090 7.815 ( 16.414 -1.627 12.210) 20.522 7.979 ( -2.102 4.701 -10.274) 11.492 8.068 ( 6.529 5.426 8.535) 12.038 8.106 ( 7.302 5.032 7.691) 11.739 8.295 ( -6.248 -2.234 -6.917) 9.584 8.465 ( 0.650 1.942 -0.871) 2.225 8.889 ( -1.561 -3.560 -12.835) 13.410 9.752 ( -3.262 0.624 11.611) 12.077 9.947 ( -0.564 -5.232 0.322) 5.272 10.255 ( 1.195 -2.541 6.342) 6.936 10.467 ( -0.386 -6.221 -9.549) 11.403 10.530 ( 2.777 6.387 9.993) 12.181 10.743 ( -4.008 4.035 -9.464) 11.042 11.029 ( 4.665 0.560 0.109) 4.700 11.238 ( 0.984 -5.787 4.486) 7.388 11.332 ( -0.273 1.562 -0.326) 1.619 11.523 ( -2.948 -0.209 -2.957) 4.181 11.617 ( 1.015 2.143 -2.478) 3.430 11.678 ( -0.332 0.873 -4.923) 5.011 12.525 ( -10.697 -1.201 3.298) 11.258 13.035 ( 2.121 -1.199 -5.851) 6.338 13.846 ( -3.572 -0.544 15.894) 16.300 14.553 ( 2.361 -0.228 -11.093) 11.344 14.703 ( -1.022 -1.242 12.238) 12.343 14.994 ( -5.491 -3.798 -1.008) 6.752 15.085 ( 1.976 -0.777 4.167) 4.676 15.251 ( -4.604 5.246 -1.105) 7.067 15.605 ( -0.368 -5.825 -7.184) 9.256 15.784 ( 4.876 -3.580 -0.758) 6.096 16.030 ( -0.575 -0.581 5.791) 5.848 16.322 ( 0.839 -1.143 -1.922) 2.388 16.456 ( -0.367 -0.744 9.661) 9.697 16.618 ( -4.460 8.157 4.222) 10.210 16.939 ( -2.877 -0.735 -3.124) 4.310 17.380 ( 1.377 -0.012 -9.336) 9.437 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -0.000 -11.725 1.322) 11.799 2.641 ( -0.000 1.673 20.407) 20.475 2.691 ( -0.000 -0.697 15.023) 15.039 3.014 ( -0.000 -0.840 10.484) 10.517 3.082 ( -0.000 -7.301 -1.905) 7.546 3.096 ( -0.000 -4.584 -1.382) 4.788 3.231 ( -0.000 -5.054 -0.943) 5.141 3.368 ( 0.000 -4.647 -12.648) 13.474 3.515 ( 0.000 1.369 -2.307) 2.683 3.544 ( -0.000 3.181 3.413) 4.665 3.750 ( 0.000 3.118 -2.899) 4.257 3.830 ( 0.000 2.148 -4.975) 5.419 4.004 ( 0.000 0.383 -4.882) 4.897 4.225 ( -0.000 -3.310 3.084) 4.524 4.243 ( -0.000 -1.560 0.681) 1.702 4.406 ( -0.000 5.730 10.740) 12.173 4.599 ( -0.000 -1.891 1.912) 2.689 4.653 ( -0.000 0.762 1.186) 1.410 4.740 ( 0.000 -2.900 -4.801) 5.609 4.987 ( -0.000 -5.320 -1.665) 5.574 5.100 ( 0.000 3.828 2.669) 4.666 5.263 ( 0.000 0.386 -1.592) 1.638 5.367 ( 0.000 2.668 -1.403) 3.014 5.443 ( 0.000 -0.599 -1.289) 1.422 5.496 ( 0.000 6.204 1.088) 6.299 5.727 ( -0.000 0.424 10.522) 10.531 5.865 ( 0.000 4.007 -2.983) 4.995 5.965 ( 0.000 7.211 -0.217) 7.214 6.192 ( 0.000 -0.254 -2.383) 2.397 6.368 ( 0.000 5.514 -5.467) 7.764 6.940 ( 0.000 -3.193 -3.145) 4.482 6.982 ( 0.000 -3.871 -9.468) 10.229 7.532 ( 0.000 11.371 -4.764) 12.328 7.838 ( -0.000 -0.302 0.147) 0.336 8.333 ( -0.000 -5.345 6.545) 8.450 8.597 ( 0.000 -0.982 -12.648) 12.686 8.847 ( 0.000 -1.035 -8.351) 8.415 9.021 ( 0.000 3.213 -12.264) 12.678 9.208 ( -0.000 -1.454 17.794) 17.853 9.596 ( 0.000 11.632 4.803) 12.585 10.347 ( -0.000 -9.190 11.825) 14.976 10.601 ( -0.000 3.028 8.346) 8.878 10.740 ( -0.000 -7.278 1.879) 7.517 10.787 ( 0.000 -1.228 -12.274) 12.335 10.981 ( 0.000 -5.505 -5.679) 7.909 11.077 ( -0.000 -5.366 4.916) 7.277 11.446 ( 0.000 5.262 -0.655) 5.303 11.475 ( 0.000 4.225 -2.688) 5.008 11.706 ( 0.000 0.943 0.586) 1.110 11.794 ( 0.000 0.518 -0.333) 0.616 12.883 ( 0.000 0.507 -2.763) 2.810 13.396 ( -0.000 1.513 15.506) 15.580 13.503 ( 0.000 -1.013 -11.874) 11.917 14.479 ( -0.000 1.330 3.055) 3.332 14.844 ( -0.000 -4.263 3.877) 5.763 15.028 ( -0.000 -1.179 2.224) 2.518 15.168 ( -0.000 2.372 3.171) 3.960 15.464 ( -0.000 -2.987 -0.175) 2.992 15.713 ( 0.000 2.509 -2.782) 3.746 15.976 ( -0.000 -6.077 6.101) 8.611 16.183 ( 0.000 -0.830 -3.301) 3.403 16.208 ( -0.000 -1.612 0.019) 1.612 16.519 ( -0.000 -7.262 -0.420) 7.274 16.519 ( 0.000 5.732 1.325) 5.883 17.023 ( 0.000 1.083 -1.490) 1.842 17.164 ( 0.000 5.937 -1.097) 6.037 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -15.196 -9.206 15.086) 23.307 2.590 ( -17.781 -5.589 4.964) 19.288 2.887 ( 2.108 -14.912 -9.873) 18.008 2.927 ( 3.541 2.058 14.382) 14.954 3.008 ( -3.734 -9.878 -6.543) 12.422 3.169 ( 7.175 -0.820 4.877) 8.714 3.226 ( 0.462 1.431 7.789) 7.933 3.438 ( 13.624 -1.991 3.857) 14.299 3.533 ( -2.851 1.746 -0.522) 3.383 3.564 ( 1.198 2.834 1.748) 3.539 3.729 ( -2.405 2.499 -1.111) 3.642 3.842 ( -3.242 4.467 -0.323) 5.529 3.954 ( 2.717 1.097 -0.367) 2.952 4.092 ( -4.902 -4.694 -0.842) 6.839 4.284 ( -1.922 -1.717 -0.381) 2.605 4.492 ( -8.284 -0.225 -6.168) 10.331 4.567 ( -0.984 2.027 2.055) 3.050 4.664 ( 1.217 -0.565 0.590) 1.466 4.715 ( 5.187 -0.309 0.508) 5.221 4.910 ( 0.009 -3.649 -4.037) 5.442 5.142 ( -1.136 4.468 -1.567) 4.869 5.222 ( -0.519 -2.527 -4.469) 5.160 5.334 ( -2.427 1.205 0.457) 2.748 5.432 ( -3.140 -1.978 1.568) 4.028 5.483 ( -0.889 2.324 -9.149) 9.481 5.712 ( 0.562 -1.594 -5.636) 5.884 5.934 ( 5.966 3.641 1.557) 7.161 5.973 ( -1.059 11.831 -4.487) 12.697 6.266 ( 13.830 -1.993 -7.998) 16.100 6.373 ( 2.481 5.758 -5.928) 8.628 7.018 ( -0.510 0.603 17.995) 18.013 7.042 ( 6.176 -0.026 11.687) 13.218 7.661 ( 2.894 10.567 6.131) 12.555 7.839 ( 0.491 -0.043 0.238) 0.547 8.348 ( -0.281 -2.258 -0.893) 2.445 8.370 ( -6.739 0.720 -10.171) 12.222 8.759 ( 7.583 2.975 -15.262) 17.300 8.853 ( -2.771 -1.149 -11.017) 11.418 9.518 ( 1.581 -0.403 25.512) 25.565 9.769 ( 1.588 6.632 7.137) 9.871 10.347 ( -1.025 -11.401 4.409) 12.266 10.596 ( -5.574 -2.180 0.607) 6.016 10.719 ( -2.676 0.532 2.199) 3.504 10.759 ( 3.637 -0.925 -1.581) 4.072 10.825 ( -0.657 -3.912 -5.156) 6.505 11.139 ( 5.535 -5.511 2.576) 8.225 11.441 ( -2.660 3.759 -2.892) 5.438 11.494 ( 1.173 2.698 -0.721) 3.029 11.695 ( -2.179 2.875 -1.704) 3.989 11.764 ( -0.819 0.295 -3.857) 3.954 12.846 ( -2.966 1.050 -0.971) 3.293 13.226 ( -0.453 -1.884 -17.906) 18.010 13.704 ( -0.676 0.663 21.025) 21.046 14.498 ( 2.413 -0.159 -3.846) 4.543 14.842 ( -3.348 -4.404 5.924) 8.105 15.036 ( -0.434 -2.024 2.177) 3.004 15.183 ( -3.950 -0.718 2.976) 4.997 15.474 ( 4.880 -1.191 -3.197) 5.954 15.645 ( -2.361 1.183 -5.809) 6.381 15.987 ( -4.174 -6.593 4.512) 9.014 16.030 ( -5.970 0.495 -4.841) 7.702 16.247 ( 1.402 -0.681 5.734) 5.942 16.470 ( 1.789 -3.647 -4.387) 5.979 16.626 ( -0.896 3.724 8.569) 9.386 17.001 ( 1.212 1.407 -4.009) 4.419 17.211 ( 3.462 3.930 -3.092) 6.082 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -20.899 -6.946 16.972) 27.804 2.331 ( -23.142 -3.554 10.354) 25.600 2.675 ( 4.510 -15.408 -10.397) 19.127 2.736 ( 3.796 -15.391 -14.569) 21.530 3.155 ( 2.953 1.957 10.136) 10.738 3.320 ( 2.229 0.521 4.531) 5.076 3.411 ( 0.683 0.945 3.966) 4.134 3.448 ( -4.976 1.890 11.291) 12.482 3.584 ( -2.028 5.617 4.860) 7.699 3.605 ( -2.527 1.600 -2.449) 3.866 3.820 ( 9.493 -1.496 2.716) 9.986 3.853 ( -1.051 2.022 9.436) 9.707 3.946 ( 1.363 -5.077 -5.925) 7.921 4.091 ( 4.295 1.863 0.541) 4.713 4.111 ( -20.121 2.562 4.517) 20.780 4.334 ( -1.570 1.554 -6.758) 7.110 4.476 ( 1.323 -5.905 -9.522) 11.282 4.697 ( 2.809 -3.526 0.827) 4.583 4.732 ( 3.405 -4.101 -13.402) 14.423 4.853 ( 0.644 3.332 -8.097) 8.779 5.103 ( 1.327 -2.437 -4.015) 4.881 5.135 ( -3.964 6.401 -2.132) 7.825 5.254 ( 0.346 -3.230 -7.691) 8.349 5.288 ( -2.523 -3.154 -1.883) 4.456 5.573 ( 4.572 3.231 8.937) 10.546 5.697 ( -3.100 -0.272 7.345) 7.977 5.975 ( -2.871 7.992 -6.413) 10.642 6.114 ( 10.544 3.135 -0.554) 11.014 6.293 ( 10.477 -1.536 -14.104) 17.637 6.385 ( 1.922 6.176 -6.286) 9.019 7.305 ( -0.622 2.018 23.719) 23.812 7.363 ( 10.445 0.900 16.970) 19.947 7.861 ( 4.987 0.447 -0.817) 5.073 7.946 ( 3.561 9.006 14.255) 17.234 8.111 ( -5.926 8.091 -16.917) 19.666 8.364 ( 2.095 -4.711 2.036) 5.544 8.626 ( -10.013 -1.232 -5.815) 11.645 8.739 ( 10.503 3.799 -17.706) 20.934 9.803 ( -0.511 -3.842 18.372) 18.776 9.907 ( -0.347 1.140 7.325) 7.422 10.316 ( 2.566 -5.201 2.559) 6.339 10.536 ( -3.243 -1.263 3.928) 5.248 10.557 ( -6.462 -8.694 -3.533) 11.395 10.746 ( 2.064 3.683 -5.694) 7.088 10.908 ( 2.917 3.996 3.395) 6.000 11.162 ( 3.885 -5.578 -3.134) 7.486 11.384 ( -3.435 1.244 -0.905) 3.763 11.519 ( 1.010 0.759 -1.663) 2.088 11.664 ( -2.514 3.053 -1.456) 4.214 11.698 ( -0.214 0.534 -4.539) 4.575 12.787 ( -6.281 1.167 1.203) 6.501 13.006 ( 0.521 -2.941 -12.668) 13.015 13.933 ( -2.012 0.425 17.906) 18.024 14.451 ( 3.605 -1.389 -9.755) 10.492 14.825 ( -5.228 -3.721 8.013) 10.265 15.028 ( 0.225 -3.977 -0.000) 3.983 15.161 ( -2.986 -0.903 4.372) 5.371 15.397 ( -3.934 2.120 -8.518) 9.619 15.622 ( 4.733 -2.676 -1.150) 5.557 15.751 ( -8.695 -3.699 -7.368) 11.982 16.062 ( -1.475 -1.340 7.933) 8.179 16.301 ( 0.707 -1.651 -2.202) 2.842 16.453 ( 1.029 -0.219 5.745) 5.840 16.712 ( -2.338 4.324 2.334) 5.442 17.003 ( 0.574 0.810 0.692) 1.210 17.242 ( 4.974 2.033 -6.592) 8.504 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -20.115 -2.679 17.610) 26.868 2.097 ( -23.285 -2.004 12.458) 26.484 2.483 ( 9.168 -14.903 -14.184) 22.524 2.555 ( 9.794 -16.645 -8.864) 21.250 3.237 ( -10.865 0.547 10.668) 15.237 3.326 ( -1.674 1.916 2.314) 3.439 3.495 ( 0.262 3.115 5.094) 5.976 3.547 ( -4.067 3.196 3.118) 6.039 3.597 ( 1.940 4.530 -2.375) 5.470 3.672 ( -4.434 4.015 10.775) 12.324 3.820 ( -0.380 -0.527 -4.817) 4.861 3.891 ( -1.380 -3.195 -0.440) 3.508 3.953 ( -2.059 0.729 -0.543) 2.251 4.096 ( 2.351 2.146 16.342) 16.649 4.186 ( 4.416 -1.525 3.976) 6.135 4.285 ( 1.499 0.560 -4.097) 4.399 4.321 ( 1.134 -1.894 -13.049) 13.234 4.495 ( 7.171 -6.690 -20.751) 22.951 4.682 ( -2.789 -2.849 -0.233) 3.994 4.754 ( 2.467 -3.304 -4.260) 5.929 5.077 ( -4.743 1.058 1.433) 5.067 5.143 ( -1.544 4.265 -1.339) 4.729 5.194 ( 0.770 -4.431 -0.254) 4.504 5.273 ( 6.574 0.847 -1.415) 6.778 5.724 ( -7.295 0.815 9.290) 11.840 5.848 ( 2.922 1.583 7.737) 8.420 5.864 ( -2.324 2.255 -0.276) 3.250 6.071 ( 1.209 1.948 -21.076) 21.200 6.360 ( -0.459 5.433 -6.853) 8.757 6.391 ( 9.176 1.431 2.669) 9.663 7.549 ( -2.746 1.823 15.286) 15.637 7.721 ( 11.173 -2.005 6.912) 13.290 7.903 ( -3.332 9.798 -14.301) 17.653 7.958 ( 10.094 0.874 0.189) 10.133 8.257 ( 0.518 4.689 9.572) 10.671 8.360 ( -0.729 -0.539 0.404) 0.993 8.457 ( -3.583 3.648 0.920) 5.196 8.671 ( 4.766 -1.978 -12.730) 13.736 9.901 ( -3.139 -3.373 3.381) 5.715 9.914 ( -0.177 -4.626 2.299) 5.169 10.324 ( -4.979 1.083 1.065) 5.206 10.405 ( -1.748 -7.268 1.908) 7.715 10.629 ( 2.542 1.494 5.178) 5.959 10.672 ( -1.084 1.129 -8.054) 8.204 11.008 ( 1.098 5.627 1.724) 5.987 11.137 ( 6.664 -1.368 -4.490) 8.151 11.374 ( -2.244 -0.057 4.704) 5.213 11.476 ( 1.085 -2.399 -4.988) 5.640 11.636 ( -2.624 1.187 0.479) 2.920 11.671 ( -0.383 -0.187 -0.965) 1.055 12.721 ( -8.202 1.383 4.752) 9.579 12.899 ( 4.027 -3.465 -5.464) 7.621 14.095 ( -4.087 0.938 14.647) 15.235 14.342 ( 3.324 -1.760 -13.770) 14.274 14.843 ( -2.482 -2.441 8.573) 9.253 14.947 ( -1.512 -4.627 -5.376) 7.252 15.191 ( -3.056 2.053 6.021) 7.057 15.305 ( 1.417 1.597 -3.229) 3.872 15.531 ( -7.153 -3.357 -3.048) 8.469 15.647 ( 5.461 -6.618 -0.711) 8.609 16.125 ( -1.924 0.634 6.054) 6.384 16.237 ( 1.540 -1.761 -5.539) 6.012 16.595 ( 0.690 1.095 11.036) 11.112 16.698 ( 0.049 4.056 -6.452) 7.621 17.030 ( -5.417 3.041 6.085) 8.696 17.224 ( 4.382 -1.114 -8.440) 9.575 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -0.000 -18.187 -10.783) 21.143 2.595 ( -0.000 -5.772 19.097) 19.951 2.603 ( -0.000 -14.451 -8.859) 16.950 2.975 ( -0.000 -0.549 3.497) 3.540 2.976 ( -0.000 -4.377 2.891) 5.246 3.146 ( 0.000 2.344 0.886) 2.505 3.276 ( -0.000 -5.186 11.929) 13.008 3.482 ( 0.000 -1.220 -6.438) 6.553 3.527 ( -0.000 5.787 15.524) 16.568 3.675 ( -0.000 3.884 8.299) 9.163 3.805 ( -0.000 2.079 3.247) 3.855 3.875 ( 0.000 -0.315 -5.903) 5.912 3.883 ( 0.000 2.796 1.589) 3.216 4.172 ( 0.000 4.973 -3.356) 6.000 4.244 ( -0.000 -0.607 2.076) 2.163 4.418 ( 0.000 -10.917 -10.750) 15.321 4.540 ( 0.000 -2.335 -5.975) 6.415 4.640 ( -0.000 -4.232 3.970) 5.803 4.683 ( 0.000 3.636 -10.268) 10.893 4.837 ( 0.000 4.283 -6.251) 7.578 5.088 ( 0.000 -5.265 -7.479) 9.147 5.198 ( 0.000 5.268 -1.944) 5.615 5.231 ( 0.000 -3.937 -6.163) 7.314 5.456 ( -0.000 -0.553 3.124) 3.173 5.532 ( 0.000 4.163 -4.959) 6.475 5.682 ( -0.000 -2.317 7.406) 7.760 5.911 ( 0.000 3.335 -8.903) 9.507 5.967 ( 0.000 5.575 2.433) 6.083 6.092 ( 0.000 0.392 -3.225) 3.248 6.348 ( 0.000 7.800 -4.592) 9.051 7.154 ( -0.000 0.577 17.784) 17.794 7.373 ( -0.000 5.128 25.374) 25.887 7.785 ( 0.000 1.833 -1.737) 2.525 7.886 ( -0.000 7.091 12.783) 14.618 8.276 ( 0.000 8.310 -14.323) 16.560 8.370 ( -0.000 -6.675 1.640) 6.874 8.440 ( 0.000 6.654 -22.775) 23.727 8.804 ( 0.000 -1.587 -4.140) 4.434 9.830 ( -0.000 -2.214 25.628) 25.724 9.913 ( -0.000 4.276 9.217) 10.160 10.233 ( -0.000 -11.208 -2.740) 11.538 10.575 ( -0.000 -9.744 -4.182) 10.603 10.640 ( 0.000 0.094 -8.855) 8.856 10.765 ( -0.000 3.294 3.035) 4.479 10.880 ( -0.000 1.848 3.421) 3.888 11.087 ( -0.000 -3.548 4.397) 5.650 11.437 ( 0.000 1.425 -3.761) 4.022 11.513 ( 0.000 2.002 0.756) 2.140 11.690 ( 0.000 1.579 -3.864) 4.174 11.711 ( 0.000 0.728 -6.270) 6.312 12.883 ( 0.000 2.317 0.679) 2.415 12.996 ( 0.000 -3.610 -15.008) 15.437 13.963 ( -0.000 0.783 18.524) 18.540 14.389 ( 0.000 -2.158 -8.799) 9.060 14.910 ( -0.000 -5.155 7.694) 9.261 15.028 ( -0.000 -3.332 -0.154) 3.335 15.258 ( -0.000 -2.229 2.389) 3.267 15.362 ( 0.000 -0.903 -4.745) 4.830 15.590 ( 0.000 0.325 -5.475) 5.485 15.971 ( 0.000 2.604 -10.614) 10.929 16.059 ( -0.000 -5.279 6.220) 8.159 16.317 ( -0.000 -0.963 8.694) 8.747 16.396 ( 0.000 -1.724 -2.415) 2.967 16.773 ( -0.000 0.769 9.916) 9.946 16.909 ( 0.000 1.623 -9.210) 9.352 17.192 ( 0.000 3.916 -2.292) 4.538 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 2.522 -18.715 -15.038) 24.141 2.322 ( 4.526 -20.228 -12.066) 23.984 2.599 ( -18.068 -2.118 12.891) 22.296 2.781 ( -20.352 -1.935 5.437) 21.154 3.159 ( 10.364 0.745 8.045) 13.142 3.310 ( 6.789 -1.376 -1.514) 7.091 3.412 ( 2.580 1.738 7.006) 7.666 3.441 ( 5.898 -2.340 -0.693) 6.383 3.653 ( 2.771 -1.809 -4.636) 5.696 3.759 ( 1.567 -0.391 -9.344) 9.482 3.801 ( -6.744 3.943 8.414) 11.482 3.864 ( -3.614 4.368 12.866) 14.060 3.982 ( 4.172 -8.050 -1.993) 9.283 4.122 ( -4.233 1.674 5.522) 7.156 4.191 ( 4.798 -6.609 -8.787) 11.996 4.246 ( 1.110 2.496 -7.405) 7.893 4.420 ( 0.476 3.450 -21.229) 21.513 4.490 ( -12.488 2.103 8.320) 15.152 4.681 ( 1.529 -3.340 2.729) 4.577 4.832 ( -4.124 1.695 -2.227) 4.984 5.008 ( 6.066 -1.473 -2.592) 6.759 5.154 ( -3.006 -1.974 0.199) 3.601 5.231 ( -0.881 3.527 1.034) 3.779 5.333 ( -7.991 -1.250 -4.074) 9.056 5.616 ( 7.335 0.889 7.959) 10.860 5.800 ( 9.315 -3.561 -3.312) 10.509 5.912 ( -0.301 1.805 4.071) 4.463 5.960 ( -1.229 3.452 -8.482) 9.240 6.169 ( 4.324 2.665 7.074) 8.709 6.377 ( -0.124 9.076 -3.382) 9.687 7.455 ( 5.285 1.452 20.111) 20.845 7.675 ( -3.870 5.766 17.316) 18.657 7.734 ( 3.480 0.354 -8.722) 9.397 8.076 ( -7.184 12.154 -17.939) 22.828 8.175 ( 2.404 5.495 17.801) 18.784 8.282 ( 2.933 -0.815 -5.973) 6.704 8.419 ( 9.589 -0.069 -9.223) 13.305 8.706 ( -6.548 1.647 -2.650) 7.253 9.962 ( -5.778 -7.450 9.244) 13.204 10.024 ( -2.486 0.099 1.769) 3.053 10.261 ( 9.365 -5.837 8.505) 13.933 10.441 ( 2.374 -5.280 -2.234) 6.205 10.543 ( -3.736 -2.346 -2.978) 5.323 10.762 ( -0.631 3.529 -4.375) 5.656 10.951 ( 2.335 1.910 0.698) 3.096 11.125 ( -4.658 2.461 5.149) 7.367 11.399 ( 0.422 -0.934 -1.839) 2.106 11.520 ( -2.562 -0.092 0.034) 2.564 11.628 ( 1.356 0.338 -5.304) 5.485 11.670 ( 0.959 0.841 -2.522) 2.826 12.810 ( 1.739 -5.365 -9.870) 11.368 12.898 ( -3.218 2.470 2.424) 4.725 14.177 ( -1.336 1.174 16.009) 16.107 14.250 ( 2.037 -3.190 -11.997) 12.579 14.946 ( -2.618 -5.208 8.208) 10.067 14.969 ( -0.350 -3.705 -4.415) 5.774 15.211 ( -0.927 -2.200 -0.561) 2.452 15.324 ( 1.719 0.180 -6.397) 6.626 15.548 ( -0.183 -2.612 0.658) 2.699 15.802 ( -8.637 1.517 -5.838) 10.535 16.115 ( 3.256 -2.790 3.099) 5.291 16.281 ( -5.672 -0.507 -1.082) 5.797 16.502 ( 5.860 0.483 7.427) 9.473 16.744 ( -3.379 1.661 -7.623) 8.502 16.957 ( 8.026 -1.650 2.396) 8.537 17.195 ( -2.035 3.517 -0.217) 4.069 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 0.000 -21.532 -16.548) 27.156 1.932 ( -0.000 -22.881 -14.576) 27.130 2.905 ( 0.000 -4.705 -5.891) 7.540 2.908 ( -0.000 -0.815 9.192) 9.228 3.145 ( 0.000 -11.618 -9.321) 14.895 3.250 ( -0.000 1.976 11.402) 11.572 3.256 ( -0.000 -5.548 -3.756) 6.700 3.450 ( 0.000 -2.230 -5.778) 6.194 3.521 ( 0.000 -0.153 -12.716) 12.717 3.635 ( -0.000 -5.494 2.072) 5.872 3.652 ( 0.000 1.377 -5.637) 5.803 3.984 ( 0.000 0.201 -14.095) 14.097 4.098 ( 0.000 1.380 -2.963) 3.269 4.104 ( -0.000 6.041 10.317) 11.955 4.223 ( -0.000 1.100 18.557) 18.589 4.253 ( 0.000 5.014 -10.040) 11.222 4.351 ( -0.000 6.751 7.376) 9.999 4.678 ( -0.000 -4.662 8.583) 9.767 4.723 ( -0.000 -0.718 9.794) 9.820 4.859 ( -0.000 -3.553 -1.414) 3.824 4.904 ( 0.000 3.794 -2.853) 4.746 5.260 ( 0.000 4.882 -0.352) 4.895 5.276 ( -0.000 -0.994 9.756) 9.807 5.339 ( 0.000 -1.288 -2.230) 2.575 5.509 ( 0.000 -3.699 -10.926) 11.535 5.671 ( -0.000 2.020 5.394) 5.760 5.861 ( 0.000 0.346 -10.200) 10.206 6.101 ( -0.000 -4.517 19.707) 20.219 6.280 ( -0.000 3.728 9.616) 10.313 6.445 ( 0.000 11.050 -0.793) 11.078 7.528 ( 0.000 -0.001 -18.195) 18.195 7.704 ( -0.000 2.955 20.659) 20.870 7.933 ( 0.000 9.787 2.804) 10.181 8.071 ( 0.000 8.365 -15.372) 17.500 8.094 ( 0.000 13.598 -11.590) 17.867 8.286 ( -0.000 -9.764 3.745) 10.457 8.392 ( -0.000 0.226 11.879) 11.882 8.781 ( -0.000 3.602 4.328) 5.631 9.947 ( 0.000 -7.187 -11.237) 13.339 10.023 ( -0.000 -3.412 -0.685) 3.480 10.288 ( -0.000 -1.651 15.994) 16.079 10.344 ( 0.000 -2.652 -2.573) 3.695 10.630 ( -0.000 -0.942 7.362) 7.423 10.638 ( 0.000 -1.041 -11.011) 11.060 10.993 ( 0.000 5.440 1.126) 5.555 11.293 ( -0.000 2.895 5.893) 6.566 11.351 ( 0.000 -1.590 -2.850) 3.263 11.510 ( 0.000 -1.498 -2.081) 2.564 11.603 ( 0.000 0.929 -2.681) 2.837 11.612 ( -0.000 -0.122 1.580) 1.585 12.633 ( 0.000 -8.175 -6.374) 10.366 12.981 ( -0.000 2.513 3.477) 4.290 14.046 ( 0.000 -3.918 -13.301) 13.866 14.389 ( -0.000 1.722 14.119) 14.224 14.861 ( 0.000 -2.183 -9.302) 9.555 15.015 ( -0.000 -7.322 7.437) 10.436 15.156 ( 0.000 -1.900 -4.186) 4.597 15.225 ( 0.000 0.447 -5.673) 5.691 15.584 ( -0.000 -2.130 5.476) 5.875 15.834 ( 0.000 3.603 -4.253) 5.574 16.075 ( -0.000 -2.880 0.422) 2.911 16.345 ( 0.000 1.390 -1.611) 2.128 16.502 ( -0.000 -1.222 4.922) 5.071 16.635 ( 0.000 0.649 -13.572) 13.588 16.912 ( -0.000 -3.121 3.595) 4.761 17.279 ( -0.000 2.113 5.865) 6.234 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -0.000 0.000 28.405) 28.405 2.329 ( -0.000 0.000 28.405) 28.405 2.872 ( 0.000 -0.000 -17.686) 17.686 3.108 ( -0.000 0.000 4.969) 4.969 3.108 ( -0.000 0.000 4.969) 4.969 3.234 ( 0.000 0.000 0.270) 0.270 3.234 ( 0.000 -0.000 0.270) 0.270 3.247 ( -0.000 0.000 0.191) 0.191 3.552 ( 0.000 -0.000 -2.268) 2.268 3.552 ( 0.000 -0.000 -2.268) 2.268 3.837 ( -0.000 0.000 25.876) 25.876 3.948 ( 0.000 -0.000 -12.407) 12.407 3.948 ( 0.000 -0.000 -12.407) 12.407 3.951 ( 0.000 -0.000 -5.424) 5.424 4.284 ( -0.000 0.000 6.609) 6.609 4.513 ( -0.000 0.000 13.012) 13.012 4.571 ( 0.000 -0.000 -4.813) 4.813 4.571 ( 0.000 -0.000 -4.813) 4.813 5.008 ( -0.000 0.000 1.982) 1.982 5.008 ( -0.000 0.000 1.982) 1.982 5.129 ( 0.000 -0.000 -4.762) 4.762 5.129 ( 0.000 -0.000 -4.762) 4.762 5.290 ( -0.000 0.000 0.502) 0.502 5.290 ( -0.000 0.000 0.502) 0.502 5.425 ( -0.000 0.000 28.736) 28.736 5.673 ( -0.000 0.000 3.470) 3.470 5.673 ( -0.000 0.000 3.470) 3.470 5.785 ( 0.000 -0.000 -1.909) 1.909 6.173 ( 0.000 -0.000 -3.900) 3.900 6.372 ( 0.000 -0.000 -11.509) 11.509 7.277 ( 0.000 -0.000 -14.806) 14.806 7.277 ( 0.000 -0.000 -14.806) 14.806 7.360 ( 0.000 -0.000 -30.083) 30.083 7.836 ( -0.000 0.000 1.632) 1.632 8.350 ( -0.000 0.000 10.143) 10.143 8.840 ( -0.000 0.000 0.704) 0.704 8.840 ( 0.000 -0.000 0.704) 0.704 9.037 ( -0.000 0.000 1.775) 1.775 9.233 ( 0.000 -0.000 -7.750) 7.750 9.233 ( 0.000 -0.000 -7.750) 7.750 10.386 ( -0.000 0.000 10.614) 10.614 10.386 ( -0.000 0.000 10.614) 10.614 10.934 ( -0.000 0.000 0.929) 0.929 10.934 ( -0.000 0.000 0.929) 0.929 11.170 ( 0.000 -0.000 -4.705) 4.705 11.170 ( 0.000 -0.000 -4.705) 4.705 11.334 ( 0.000 -0.000 -2.153) 2.153 11.334 ( 0.000 -0.000 -2.153) 2.153 11.734 ( -0.000 0.000 3.548) 3.548 11.734 ( -0.000 0.000 3.548) 3.548 12.934 ( 0.000 -0.000 -5.452) 5.452 13.067 ( -0.000 0.000 25.187) 25.187 13.747 ( 0.000 -0.000 -19.265) 19.265 14.354 ( -0.000 0.000 9.496) 9.496 14.978 ( -0.000 0.000 3.533) 3.533 14.995 ( -0.000 0.000 2.745) 2.745 14.995 ( -0.000 0.000 2.745) 2.745 15.589 ( -0.000 0.000 1.978) 1.978 15.589 ( -0.000 0.000 1.978) 1.978 16.142 ( -0.000 0.000 5.638) 5.638 16.142 ( -0.000 0.000 5.638) 5.638 16.261 ( 0.000 -0.000 -5.657) 5.657 16.463 ( 0.000 -0.000 -13.239) 13.239 16.837 ( 0.000 0.000 2.521) 2.521 16.837 ( -0.000 0.000 2.521) 2.521 16.990 ( -0.000 0.000 2.695) 2.695 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -15.387 -8.884 1.989) 17.878 2.635 ( -3.263 -1.884 21.398) 21.727 2.684 ( 1.605 0.927 21.902) 21.981 2.945 ( -14.469 -8.354 8.301) 18.656 3.243 ( 1.278 0.738 -2.047) 2.523 3.274 ( 7.043 4.066 0.647) 8.159 3.310 ( 3.823 2.207 -0.941) 4.514 3.368 ( 7.710 4.451 4.677) 10.056 3.429 ( -5.353 -3.091 -2.780) 6.778 3.599 ( 3.746 2.163 -1.741) 4.663 3.752 ( -2.151 -1.242 -10.894) 11.174 3.808 ( 0.109 0.063 -7.901) 7.902 3.868 ( -1.539 -0.889 -7.373) 7.584 4.184 ( 6.044 3.490 17.395) 18.743 4.276 ( -6.992 -4.037 4.507) 9.246 4.520 ( -1.167 -0.673 -6.817) 6.949 4.538 ( 2.091 1.207 1.684) 2.944 4.663 ( 2.001 1.155 6.608) 7.001 4.787 ( -13.047 -7.533 -7.325) 16.752 5.031 ( -0.893 -0.515 3.039) 3.209 5.078 ( 0.501 0.290 0.220) 0.619 5.243 ( 3.706 2.140 -1.514) 4.539 5.290 ( -0.530 -0.306 0.065) 0.616 5.353 ( 8.200 4.734 -0.873) 9.509 5.605 ( -3.756 -2.168 0.431) 4.358 5.694 ( -3.847 -2.221 0.458) 4.466 5.728 ( 1.284 0.741 13.333) 13.415 5.818 ( 3.883 2.242 -3.445) 5.654 6.241 ( 11.817 6.822 -3.588) 14.108 6.277 ( 3.827 2.210 -8.708) 9.765 7.026 ( -3.294 -1.902 -13.479) 14.006 7.071 ( -0.582 -0.336 -3.671) 3.732 7.302 ( 8.616 4.975 -6.770) 12.034 7.843 ( -0.203 -0.117 0.063) 0.242 8.430 ( -3.878 -2.239 9.406) 10.418 8.583 ( -5.771 -3.332 -18.975) 20.111 8.848 ( 9.010 5.202 -18.001) 20.791 9.008 ( -3.917 -2.262 -1.237) 4.689 9.263 ( 1.039 0.600 13.200) 13.254 9.389 ( 6.617 3.820 11.171) 13.534 10.496 ( -3.783 -2.184 10.468) 11.342 10.517 ( -1.725 -0.996 13.566) 13.711 10.814 ( -3.607 -2.082 -12.032) 12.733 10.898 ( -1.861 -1.074 0.301) 2.170 11.067 ( -2.662 -1.537 -5.568) 6.360 11.216 ( 3.128 1.806 3.876) 5.298 11.314 ( 1.215 0.701 -2.359) 2.745 11.363 ( 3.180 1.836 -1.275) 3.888 11.703 ( -3.344 -1.931 -0.443) 3.887 11.781 ( 0.596 0.344 -0.300) 0.750 12.869 ( -0.656 -0.379 -3.904) 3.977 13.373 ( 0.838 0.484 17.753) 17.779 13.517 ( -0.901 -0.520 -12.455) 12.498 14.460 ( 1.779 1.027 4.248) 4.719 14.939 ( -5.735 -3.311 5.416) 8.555 15.017 ( -1.158 -0.669 4.267) 4.471 15.124 ( 2.831 1.634 3.789) 5.004 15.550 ( -0.648 -0.374 0.704) 1.027 15.643 ( 1.548 0.894 -3.539) 3.965 16.063 ( -8.619 -4.976 6.652) 11.971 16.217 ( -2.242 -1.295 0.848) 2.725 16.276 ( -1.676 -0.968 -11.515) 11.677 16.344 ( 4.636 2.676 8.813) 10.311 16.705 ( -5.088 -2.938 -2.584) 6.419 16.977 ( 1.715 0.990 -0.689) 2.096 17.052 ( 7.747 4.473 -1.401) 9.054 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -19.592 -11.312 14.893) 27.085 2.497 ( -20.070 -11.587 4.776) 23.661 2.935 ( 1.001 0.578 10.955) 11.015 3.038 ( -2.170 -1.253 23.812) 23.943 3.192 ( -1.091 -0.630 -6.130) 6.258 3.275 ( -5.743 -3.316 0.107) 6.633 3.373 ( 4.808 2.776 -3.833) 6.746 3.414 ( 3.257 1.881 1.148) 3.932 3.512 ( 1.538 0.888 -5.973) 6.231 3.562 ( -1.704 -0.984 -3.339) 3.876 3.611 ( -2.843 -1.641 1.854) 3.770 3.817 ( 2.414 1.393 4.591) 5.371 3.880 ( 8.689 5.017 1.812) 10.196 4.208 ( -1.882 -1.087 -2.520) 3.328 4.313 ( -20.860 -12.043 -2.134) 24.181 4.384 ( -1.796 -1.037 -8.567) 8.814 4.463 ( 4.404 2.543 7.353) 8.940 4.688 ( 3.792 2.189 2.092) 4.852 4.744 ( 3.439 1.985 -1.053) 4.108 5.031 ( -1.588 -0.917 -0.315) 1.860 5.046 ( -0.758 -0.438 -6.018) 6.082 5.250 ( -0.915 -0.528 -1.063) 1.498 5.306 ( 0.243 0.140 4.040) 4.050 5.489 ( 5.816 3.358 -4.565) 8.121 5.548 ( -5.297 -3.058 -5.450) 8.192 5.555 ( -0.295 -0.170 -1.571) 1.608 5.760 ( 1.849 1.067 -7.534) 7.830 5.935 ( 8.926 5.154 1.165) 10.373 6.293 ( 6.114 3.530 -7.197) 10.081 6.419 ( 12.607 7.279 -11.172) 18.350 6.993 ( -1.740 -1.005 16.482) 16.604 7.180 ( 7.307 4.219 9.405) 12.635 7.459 ( 9.182 5.301 3.409) 11.137 7.846 ( 0.770 0.445 0.550) 1.046 8.238 ( -3.666 -2.117 -20.183) 20.623 8.451 ( -3.497 -2.019 6.296) 7.480 8.800 ( 11.407 6.586 -20.834) 24.648 8.841 ( -8.638 -4.987 -4.989) 11.153 9.526 ( 1.450 0.837 21.905) 21.969 9.691 ( 8.205 4.737 12.128) 15.390 10.492 ( -7.907 -4.565 7.999) 12.138 10.523 ( -8.127 -4.692 -1.135) 9.452 10.689 ( 0.856 0.494 0.996) 1.403 10.884 ( -0.536 -0.309 1.675) 1.786 10.927 ( -1.932 -1.115 -9.169) 9.437 11.301 ( 2.250 1.299 -3.835) 4.632 11.344 ( 2.894 1.671 5.108) 6.104 11.425 ( 3.012 1.739 0.827) 3.575 11.595 ( -4.364 -2.519 -3.780) 6.299 11.752 ( -0.457 -0.264 -4.107) 4.141 12.803 ( -2.626 -1.516 -1.755) 3.504 13.247 ( -1.162 -0.671 -16.477) 16.532 13.688 ( -0.417 -0.241 21.152) 21.157 14.518 ( 2.827 1.632 -2.759) 4.274 14.884 ( -7.577 -4.375 7.053) 11.238 15.054 ( -1.127 -0.651 5.365) 5.521 15.173 ( -1.676 -0.967 3.256) 3.788 15.528 ( -4.598 -2.655 -9.256) 10.670 15.606 ( 4.378 2.527 1.403) 5.246 15.971 ( -4.894 -2.826 -6.121) 8.331 16.083 ( -6.208 -3.584 5.761) 9.197 16.277 ( 0.190 0.109 5.842) 5.846 16.511 ( 1.112 0.642 7.399) 7.510 16.564 ( -3.545 -2.047 -5.381) 6.762 16.978 ( 1.731 1.000 -2.930) 3.547 17.182 ( 8.077 4.663 -4.265) 10.256 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -20.274 -11.705 17.978) 29.517 2.153 ( -21.774 -12.571 9.213) 26.777 2.963 ( -3.300 -1.905 -0.285) 3.821 3.058 ( -2.157 -1.245 -9.002) 9.340 3.209 ( -7.180 -4.145 7.607) 11.252 3.278 ( -0.760 -0.439 14.281) 14.308 3.358 ( -5.747 -3.318 -0.358) 6.646 3.375 ( 1.809 1.044 -1.957) 2.862 3.440 ( -1.162 -0.671 -0.590) 1.466 3.567 ( 1.947 1.124 2.656) 3.480 3.737 ( 2.120 1.224 13.351) 13.573 3.872 ( -15.185 -8.767 -2.448) 17.704 4.000 ( 3.104 1.792 10.049) 10.669 4.075 ( 8.304 4.794 -1.399) 9.690 4.170 ( 0.039 0.023 -2.906) 2.906 4.254 ( 0.726 0.419 -7.822) 7.867 4.494 ( 0.766 0.442 -10.298) 10.336 4.796 ( 3.637 2.100 2.801) 5.048 4.800 ( 3.540 2.044 -4.847) 6.341 4.898 ( -2.189 -1.264 -11.446) 11.722 4.944 ( -4.132 -2.386 -3.768) 6.080 5.204 ( 0.723 0.418 -2.102) 2.262 5.392 ( -1.629 -0.940 2.606) 3.214 5.397 ( -0.459 -0.265 -10.086) 10.100 5.409 ( -0.380 -0.219 0.505) 0.669 5.614 ( 2.944 1.700 4.514) 5.651 5.773 ( 2.328 1.344 0.577) 2.749 6.164 ( 11.503 6.641 0.476) 13.291 6.309 ( 5.325 3.074 -8.782) 10.720 6.406 ( 4.863 2.808 -18.777) 19.599 7.258 ( 0.066 0.038 23.906) 23.906 7.548 ( 11.755 6.787 16.826) 21.618 7.738 ( 8.867 5.120 11.433) 15.348 7.908 ( 5.041 2.911 -0.049) 5.821 7.944 ( -0.608 -0.351 -19.846) 19.859 8.452 ( -0.182 -0.105 -0.619) 0.654 8.563 ( -10.993 -6.347 -6.703) 14.355 8.786 ( 8.877 5.125 -14.576) 17.819 9.810 ( -1.669 -0.963 21.713) 21.798 9.968 ( 5.497 3.174 6.773) 9.282 10.374 ( -0.949 -0.548 -4.224) 4.364 10.405 ( -8.196 -4.732 5.381) 10.887 10.673 ( -5.943 -3.431 2.430) 7.280 10.768 ( -1.831 -1.057 -9.583) 9.813 10.923 ( 3.349 1.933 -0.542) 3.904 11.299 ( 1.850 1.068 -2.713) 3.453 11.420 ( -4.274 -2.468 -2.355) 5.469 11.458 ( 2.601 1.502 3.181) 4.375 11.535 ( 2.287 1.321 1.474) 3.024 11.675 ( -0.603 -0.348 -5.777) 5.819 12.718 ( -5.447 -3.145 1.178) 6.399 13.051 ( -0.696 -0.402 -10.461) 10.491 13.909 ( -1.679 -0.969 17.191) 17.300 14.496 ( 2.566 1.481 -9.442) 9.896 14.832 ( -6.791 -3.921 8.917) 11.874 15.106 ( -1.109 -0.640 6.340) 6.468 15.179 ( -1.744 -1.007 4.259) 4.711 15.275 ( -7.470 -4.313 -10.115) 13.293 15.722 ( 4.505 2.601 2.079) 5.602 15.753 ( -4.619 -2.667 -9.896) 11.242 16.094 ( -3.427 -1.979 6.858) 7.918 16.344 ( -0.667 -0.385 1.571) 1.750 16.492 ( -0.778 -0.449 5.590) 5.661 16.557 ( -1.360 -0.785 0.861) 1.791 16.972 ( 0.202 0.117 -2.185) 2.198 17.265 ( 6.670 3.851 -6.193) 9.883 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -0.000 -12.703 15.177) 19.792 2.887 ( -0.000 -2.221 14.968) 15.132 2.901 ( -0.000 -2.400 12.028) 12.265 3.158 ( -0.000 -2.997 -0.361) 3.019 3.190 ( -0.000 -8.092 -0.732) 8.125 3.200 ( -0.000 -2.529 11.195) 11.477 3.293 ( 0.000 2.743 0.660) 2.822 3.343 ( -0.000 -2.540 5.424) 5.989 3.495 ( 0.000 -3.427 -3.602) 4.972 3.513 ( 0.000 3.481 1.753) 3.897 3.651 ( 0.000 1.948 -4.985) 5.352 3.720 ( 0.000 2.724 -3.909) 4.764 3.844 ( 0.000 7.734 -6.354) 10.009 4.313 ( 0.000 -6.686 -5.647) 8.752 4.313 ( -0.000 -1.389 1.645) 2.153 4.411 ( 0.000 5.038 2.450) 5.602 4.593 ( 0.000 5.107 3.126) 5.987 4.677 ( -0.000 -3.519 -1.264) 3.739 4.778 ( -0.000 -8.873 -2.934) 9.346 5.050 ( -0.000 -4.297 -2.009) 4.743 5.087 ( -0.000 0.300 2.317) 2.336 5.239 ( 0.000 9.886 -1.391) 9.984 5.301 ( -0.000 1.057 0.953) 1.424 5.315 ( 0.000 1.686 -0.141) 1.692 5.526 ( 0.000 -6.389 -5.230) 8.257 5.742 ( 0.000 -1.102 -6.430) 6.524 5.789 ( 0.000 7.961 -5.961) 9.945 5.793 ( 0.000 2.896 1.179) 3.127 6.090 ( 0.000 4.099 -7.421) 8.478 6.185 ( 0.000 5.256 -7.443) 9.112 7.031 ( -0.000 -0.971 12.885) 12.921 7.054 ( -0.000 -4.353 7.437) 8.617 7.318 ( 0.000 11.992 5.127) 13.042 7.834 ( 0.000 0.085 -1.578) 1.580 8.353 ( 0.000 -0.772 -21.894) 21.907 8.516 ( 0.000 6.354 -24.945) 25.742 8.552 ( -0.000 -4.940 8.374) 9.722 8.992 ( 0.000 -3.998 -2.966) 4.978 9.488 ( -0.000 0.709 22.502) 22.513 9.565 ( -0.000 6.062 14.602) 15.810 10.647 ( 0.000 -3.718 -15.649) 16.084 10.658 ( -0.000 0.620 4.504) 4.547 10.658 ( -0.000 -5.019 14.462) 15.309 10.821 ( 0.000 0.484 -4.363) 4.390 11.029 ( -0.000 -9.136 -0.929) 9.183 11.219 ( -0.000 -4.246 4.048) 5.866 11.324 ( 0.000 7.252 -0.991) 7.319 11.367 ( 0.000 4.607 -0.066) 4.608 11.691 ( 0.000 -1.204 -3.862) 4.045 11.749 ( 0.000 1.146 -4.598) 4.738 12.837 ( 0.000 0.697 -2.096) 2.209 13.262 ( 0.000 -0.631 -16.468) 16.480 13.693 ( -0.000 0.334 21.340) 21.343 14.471 ( 0.000 0.656 -1.656) 1.781 15.016 ( -0.000 -6.282 7.689) 9.929 15.096 ( -0.000 -1.319 4.924) 5.098 15.191 ( -0.000 2.423 7.233) 7.628 15.498 ( 0.000 -3.484 -3.725) 5.101 15.607 ( 0.000 3.184 -5.534) 6.384 16.082 ( 0.000 -0.327 -14.226) 14.230 16.206 ( -0.000 -8.460 9.326) 12.592 16.254 ( -0.000 -0.592 5.537) 5.569 16.486 ( -0.000 7.366 10.046) 12.458 16.657 ( -0.000 -10.065 -2.365) 10.339 16.946 ( 0.000 1.497 -6.785) 6.948 17.007 ( 0.000 9.077 -2.916) 9.534 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -15.270 -11.943 15.036) 24.534 2.791 ( -17.497 -6.730 8.720) 20.675 2.997 ( -0.404 -6.854 -1.096) 6.953 3.061 ( 0.247 -8.547 -6.308) 10.626 3.154 ( 5.150 -9.550 1.604) 10.968 3.270 ( 7.849 -5.379 -0.845) 9.553 3.356 ( -2.047 0.901 17.167) 17.312 3.471 ( -4.863 3.078 1.526) 5.954 3.505 ( 2.516 0.442 1.394) 2.910 3.556 ( -1.416 5.891 9.282) 11.084 3.723 ( 7.988 -1.997 2.109) 8.499 3.741 ( -0.951 8.578 2.184) 8.903 3.899 ( 4.777 5.282 3.282) 7.841 4.120 ( -2.381 -5.616 -9.461) 11.257 4.270 ( 0.947 2.147 -10.035) 10.306 4.457 ( -0.705 3.836 -10.420) 11.125 4.519 ( -12.766 -8.981 2.151) 15.757 4.688 ( 1.096 1.932 2.392) 3.264 4.699 ( 2.272 3.271 0.519) 4.016 4.907 ( -0.367 -8.632 -10.539) 13.628 5.091 ( -2.910 -0.005 1.235) 3.161 5.226 ( -1.848 -3.699 -4.437) 6.065 5.320 ( 1.541 -0.897 -2.935) 3.435 5.377 ( 2.192 0.887 2.356) 3.338 5.439 ( 1.136 0.917 -2.973) 3.313 5.691 ( -6.049 10.339 -7.035) 13.892 5.706 ( 1.487 1.454 2.849) 3.528 5.892 ( 5.240 4.068 2.881) 7.232 6.127 ( 10.560 3.584 -10.783) 15.512 6.166 ( 3.576 6.645 -8.398) 11.291 7.230 ( 6.671 -1.930 16.677) 18.065 7.272 ( -0.773 1.640 22.642) 22.714 7.571 ( 2.922 12.443 13.605) 18.667 7.812 ( 1.446 0.932 -4.022) 4.375 8.033 ( -4.912 3.362 -22.725) 23.492 8.340 ( 7.866 5.758 -22.200) 24.246 8.605 ( 1.132 -5.752 6.138) 8.488 8.853 ( -6.305 -5.121 -5.231) 9.662 9.811 ( 1.504 3.063 18.909) 19.214 9.816 ( 2.047 3.063 19.877) 20.216 10.405 ( -0.950 -2.531 -14.661) 14.909 10.615 ( 0.925 1.701 -9.506) 9.701 10.738 ( -3.951 -4.700 4.291) 7.491 10.856 ( -3.713 -1.040 9.518) 10.270 10.906 ( 0.147 -10.999 0.450) 11.009 11.220 ( 2.325 -1.876 -4.140) 5.106 11.377 ( -0.632 1.965 4.463) 4.917 11.442 ( 2.747 3.184 1.810) 4.578 11.605 ( -3.216 2.226 -4.905) 6.273 11.684 ( 0.102 0.864 -7.245) 7.297 12.823 ( -1.643 0.645 0.520) 1.840 13.062 ( -0.105 -1.384 -13.165) 13.238 13.941 ( -0.515 0.295 18.172) 18.182 14.428 ( 1.456 0.078 -7.528) 7.668 15.035 ( -4.505 -6.081 8.877) 11.665 15.127 ( -0.771 -3.248 4.897) 5.926 15.246 ( -3.495 -1.107 4.102) 5.502 15.438 ( 0.261 -2.157 -7.237) 7.556 15.574 ( 2.679 2.202 -0.902) 3.583 15.883 ( -3.249 0.585 -13.286) 13.690 16.214 ( -3.503 -7.049 8.887) 11.872 16.349 ( 0.292 -1.758 6.981) 7.205 16.519 ( -1.512 -6.201 -1.851) 6.646 16.647 ( -3.222 4.839 5.970) 8.334 16.904 ( 4.521 2.867 -4.791) 7.184 17.062 ( 4.281 6.537 -5.761) 9.709 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -18.861 -10.037 11.916) 24.464 2.563 ( -21.259 -7.000 10.572) 24.753 2.814 ( 2.703 -15.602 -10.128) 18.796 2.900 ( 3.759 -15.923 -4.975) 17.100 3.229 ( 0.336 3.005 -0.011) 3.024 3.280 ( 1.042 1.096 -2.749) 3.138 3.428 ( -2.625 4.150 0.982) 5.008 3.509 ( 0.451 -1.352 -2.227) 2.644 3.601 ( -7.466 2.413 15.379) 17.265 3.624 ( -3.095 3.799 9.918) 11.063 3.864 ( 7.199 -1.917 -4.974) 8.958 3.901 ( 8.641 -3.405 -4.216) 10.200 3.969 ( -1.046 3.249 10.579) 11.116 4.112 ( 4.097 2.512 10.075) 11.163 4.134 ( -3.714 1.538 -7.270) 8.307 4.240 ( -4.132 -0.135 -11.525) 12.244 4.326 ( -9.317 -0.214 -1.217) 9.399 4.656 ( 2.957 -10.305 -14.221) 17.810 4.762 ( 0.646 2.303 -1.063) 2.617 4.776 ( 2.373 -1.258 0.894) 2.831 5.031 ( -5.877 1.459 1.054) 6.147 5.134 ( 2.421 -3.716 -2.004) 4.867 5.290 ( -0.669 -4.032 -0.191) 4.091 5.319 ( 0.718 -4.424 -2.791) 5.280 5.596 ( 1.144 7.757 11.280) 13.738 5.666 ( -0.913 11.238 -5.759) 12.661 5.825 ( 0.822 1.487 8.196) 8.371 6.014 ( 7.275 1.265 -9.898) 12.348 6.180 ( 4.069 6.293 -6.093) 9.659 6.181 ( 6.997 4.169 -2.936) 8.658 7.536 ( -1.125 1.724 17.210) 17.333 7.594 ( 11.320 -1.567 18.809) 22.008 7.730 ( -3.341 5.991 -20.828) 21.929 7.785 ( 6.159 1.994 -8.240) 10.479 7.945 ( 3.015 13.085 18.039) 22.488 8.263 ( 8.551 6.022 -19.183) 21.849 8.607 ( -10.566 -4.306 -5.674) 12.743 8.652 ( 3.074 -5.103 3.701) 7.013 10.016 ( 1.060 -1.197 8.740) 8.885 10.064 ( -1.655 -3.888 9.846) 10.715 10.290 ( 0.182 5.666 -0.640) 5.705 10.503 ( 3.009 2.138 -14.066) 14.542 10.630 ( -8.340 -3.748 1.712) 9.302 10.765 ( -1.524 -8.845 0.684) 9.001 10.952 ( -4.164 0.372 6.365) 7.615 11.156 ( 4.974 -4.204 -8.238) 10.501 11.420 ( -2.964 -0.404 3.252) 4.419 11.509 ( 3.337 -1.984 -0.059) 3.883 11.571 ( -1.869 5.378 0.999) 5.781 11.624 ( 1.114 2.400 -3.000) 4.000 12.808 ( -4.167 -0.326 4.060) 5.827 12.928 ( 1.385 -1.622 -7.122) 7.434 14.129 ( -1.938 0.114 14.499) 14.629 14.329 ( 2.043 -0.372 -12.288) 12.462 14.999 ( -6.499 -4.382 6.994) 10.505 15.115 ( -0.140 -6.641 -2.070) 6.958 15.242 ( -2.636 -1.404 4.779) 5.635 15.288 ( -3.982 0.586 -4.188) 5.808 15.677 ( -2.441 -0.765 -5.605) 6.162 15.688 ( 3.521 -1.308 1.231) 3.952 16.199 ( -5.125 -3.219 4.628) 7.619 16.305 ( 0.406 -5.289 -3.228) 6.209 16.573 ( 0.360 -0.248 7.394) 7.407 16.617 ( -1.968 2.959 -2.360) 4.266 16.982 ( -1.009 4.767 1.481) 5.093 17.111 ( 7.715 2.966 -5.417) 9.883 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -0.000 -18.116 -8.928) 20.196 2.812 ( -0.000 -18.239 -6.895) 19.499 2.906 ( -0.000 -6.579 9.715) 11.733 3.058 ( -0.000 -4.945 -0.426) 4.963 3.145 ( -0.000 1.654 6.639) 6.842 3.147 ( -0.000 -5.177 9.097) 10.467 3.424 ( 0.000 -1.110 -3.787) 3.946 3.525 ( -0.000 -6.302 5.730) 8.518 3.587 ( 0.000 3.354 0.880) 3.467 3.687 ( -0.000 4.896 15.903) 16.639 3.782 ( 0.000 0.243 -8.344) 8.348 3.872 ( -0.000 2.880 6.612) 7.212 3.920 ( -0.000 3.132 18.602) 18.863 4.034 ( 0.000 5.258 -3.559) 6.350 4.137 ( 0.000 3.251 -15.903) 16.232 4.262 ( 0.000 6.207 -20.512) 21.431 4.601 ( 0.000 -17.736 -14.316) 22.792 4.641 ( -0.000 -4.675 8.158) 9.403 4.714 ( -0.000 1.200 1.479) 1.905 4.755 ( -0.000 1.911 2.126) 2.859 5.102 ( -0.000 -5.522 -2.842) 6.211 5.158 ( -0.000 -2.001 -1.026) 2.249 5.311 ( -0.000 -4.195 4.492) 6.146 5.376 ( 0.000 4.338 -3.915) 5.843 5.460 ( 0.000 5.466 3.059) 6.263 5.655 ( 0.000 4.413 -11.327) 12.156 5.837 ( -0.000 4.910 11.299) 12.320 5.883 ( 0.000 2.973 -4.767) 5.618 6.021 ( 0.000 6.138 2.261) 6.541 6.126 ( 0.000 9.341 -5.408) 10.793 7.405 ( -0.000 -1.171 21.369) 21.401 7.569 ( -0.000 4.011 18.480) 18.910 7.693 ( 0.000 0.987 -9.513) 9.564 7.862 ( 0.000 8.441 -22.095) 23.653 7.894 ( -0.000 12.658 17.635) 21.708 8.029 ( 0.000 8.072 -21.849) 23.292 8.613 ( -0.000 -10.568 7.018) 12.686 8.792 ( 0.000 -4.010 -6.047) 7.256 10.001 ( -0.000 1.497 13.351) 13.435 10.132 ( -0.000 1.255 20.579) 20.617 10.216 ( 0.000 0.398 -12.392) 12.399 10.418 ( 0.000 4.953 -15.797) 16.555 10.758 ( -0.000 -13.283 -3.079) 13.635 10.894 ( -0.000 -7.169 7.566) 10.423 10.926 ( -0.000 -1.826 3.499) 3.946 11.158 ( 0.000 -0.656 -0.764) 1.007 11.418 ( -0.000 -1.262 1.558) 2.005 11.495 ( -0.000 2.833 4.853) 5.620 11.583 ( 0.000 3.374 -5.418) 6.383 11.600 ( 0.000 2.101 -7.342) 7.637 12.871 ( -0.000 1.285 3.501) 3.729 12.905 ( 0.000 -2.580 -8.911) 9.277 14.158 ( -0.000 0.857 15.048) 15.073 14.294 ( 0.000 -1.175 -11.289) 11.350 15.117 ( -0.000 -7.158 -0.281) 7.163 15.130 ( -0.000 -6.477 9.490) 11.490 15.303 ( 0.000 -2.234 -1.948) 2.964 15.321 ( 0.000 -1.613 -5.369) 5.606 15.578 ( -0.000 0.350 5.084) 5.096 15.778 ( 0.000 4.272 -10.750) 11.568 16.250 ( -0.000 -8.745 4.786) 9.969 16.419 ( 0.000 -5.425 -4.138) 6.823 16.460 ( -0.000 -1.807 9.936) 10.099 16.742 ( 0.000 2.139 -11.479) 11.676 16.851 ( -0.000 4.018 8.920) 9.783 17.044 ( 0.000 8.573 -3.711) 9.342 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( -0.000 0.000 5.330) 5.330 3.030 ( -0.000 0.000 5.330) 5.330 3.161 ( -0.000 0.000 28.631) 28.631 3.171 ( 0.000 -0.000 -3.443) 3.443 3.171 ( 0.000 -0.000 -3.443) 3.443 3.309 ( -0.000 0.000 4.089) 4.089 3.426 ( -0.000 0.000 8.402) 8.402 3.426 ( -0.000 0.000 8.402) 8.402 3.496 ( 0.000 0.000 -0.616) 0.616 3.496 ( 0.000 -0.000 -0.616) 0.616 3.598 ( 0.000 -0.000 -8.169) 8.169 3.696 ( -0.000 0.000 6.784) 6.784 3.696 ( -0.000 0.000 6.784) 6.784 4.246 ( 0.000 -0.000 -13.049) 13.049 4.246 ( 0.000 -0.000 -13.049) 13.049 4.338 ( 0.000 -0.000 -10.547) 10.547 4.602 ( -0.000 0.000 5.191) 5.191 4.637 ( 0.000 -0.000 -3.814) 3.814 5.008 ( 0.000 0.000 1.986) 1.986 5.008 ( 0.000 -0.000 1.986) 1.986 5.104 ( 0.000 0.000 -0.612) 0.612 5.104 ( 0.000 -0.000 -0.612) 0.612 5.314 ( -0.000 0.000 2.343) 2.343 5.314 ( -0.000 0.000 2.343) 2.343 5.564 ( 0.000 -0.000 -9.049) 9.049 5.564 ( 0.000 -0.000 -9.049) 9.049 5.688 ( 0.000 -0.000 -1.740) 1.740 5.792 ( -0.000 0.000 3.288) 3.288 5.928 ( 0.000 -0.000 -8.987) 8.987 6.032 ( 0.000 -0.000 -8.667) 8.667 7.261 ( -0.000 0.000 20.698) 20.698 7.287 ( -0.000 0.000 15.297) 15.297 7.287 ( -0.000 0.000 15.297) 15.297 7.790 ( 0.000 -0.000 -5.478) 5.478 8.100 ( 0.000 -0.000 -24.811) 24.811 8.100 ( 0.000 -0.000 -24.811) 24.811 8.710 ( -0.000 0.000 8.868) 8.868 8.985 ( 0.000 -0.000 -4.876) 4.876 9.743 ( -0.000 0.000 20.728) 20.728 9.743 ( -0.000 0.000 20.728) 20.728 10.500 ( 0.000 -0.000 -17.564) 17.564 10.500 ( 0.000 -0.000 -17.564) 17.564 10.877 ( -0.000 0.000 11.751) 11.751 10.877 ( -0.000 0.000 11.751) 11.751 11.177 ( 0.000 -0.000 -3.107) 3.107 11.177 ( 0.000 -0.000 -3.107) 3.107 11.332 ( -0.000 0.000 5.678) 5.678 11.332 ( -0.000 0.000 5.678) 5.678 11.644 ( 0.000 -0.000 -7.852) 7.852 11.644 ( 0.000 -0.000 -7.852) 7.852 12.822 ( -0.000 0.000 0.737) 0.737 13.080 ( 0.000 -0.000 -13.350) 13.350 13.940 ( -0.000 0.000 18.357) 18.357 14.414 ( 0.000 -0.000 -6.559) 6.559 15.185 ( -0.000 0.000 7.280) 7.280 15.185 ( -0.000 0.000 7.280) 7.280 15.294 ( -0.000 0.000 13.193) 13.193 15.478 ( 0.000 -0.000 -7.032) 7.032 15.478 ( 0.000 -0.000 -7.032) 7.032 15.884 ( 0.000 -0.000 -16.739) 16.739 16.361 ( -0.000 0.000 10.341) 10.341 16.481 ( -0.000 0.000 10.375) 10.375 16.481 ( -0.000 0.000 10.375) 10.375 16.788 ( 0.000 -0.000 -5.100) 5.100 16.788 ( 0.000 -0.000 -5.100) 5.100 16.817 ( 0.000 -0.000 -10.748) 10.748 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -11.100 -6.409 5.499) 13.947 3.013 ( -11.063 -6.387 5.170) 13.781 3.083 ( -3.237 -1.869 -5.381) 6.552 3.089 ( -1.736 -1.003 2.346) 3.086 3.276 ( -4.512 -2.605 -5.650) 7.686 3.283 ( -3.221 -1.860 0.044) 3.720 3.430 ( -3.192 -1.843 1.338) 3.921 3.523 ( 2.407 1.390 1.755) 3.288 3.580 ( 1.373 0.793 0.555) 1.680 3.617 ( 4.173 2.410 6.299) 7.931 3.690 ( 6.929 4.000 24.176) 25.466 3.780 ( -1.783 -1.029 9.579) 9.798 3.951 ( 5.676 3.277 14.074) 15.526 4.037 ( 0.874 0.504 -18.770) 18.797 4.059 ( -1.634 -0.943 -11.965) 12.113 4.127 ( 4.508 2.603 -25.373) 25.901 4.662 ( 2.316 1.337 1.831) 3.242 4.668 ( 2.343 1.353 0.661) 2.785 4.785 ( -15.416 -8.900 7.020) 19.135 4.929 ( -7.214 -4.165 -7.611) 11.283 5.148 ( -0.966 -0.558 4.057) 4.207 5.198 ( 1.787 1.032 -2.554) 3.283 5.306 ( 0.365 0.211 1.091) 1.170 5.413 ( 1.716 0.991 -5.983) 6.303 5.435 ( 3.344 1.931 7.424) 8.368 5.461 ( -2.195 -1.267 -6.902) 7.353 5.746 ( 2.211 1.276 7.083) 7.529 5.858 ( 3.765 2.174 -3.607) 5.649 5.932 ( 7.975 4.604 -2.137) 9.453 5.979 ( 4.543 2.623 -7.339) 9.022 7.489 ( 1.960 1.132 21.073) 21.194 7.510 ( 0.270 0.156 17.661) 17.663 7.626 ( 6.349 3.666 20.151) 21.443 7.700 ( 1.200 0.693 -11.570) 11.652 7.725 ( -2.586 -1.493 -22.833) 23.027 7.941 ( 9.608 5.547 -23.188) 25.705 8.777 ( -3.352 -1.935 7.916) 8.811 8.856 ( -5.599 -3.233 -6.825) 9.401 9.988 ( 0.490 0.283 18.128) 18.136 10.063 ( 3.002 1.733 22.578) 22.842 10.215 ( -1.188 -0.686 -18.144) 18.196 10.351 ( 5.272 3.044 -20.587) 21.469 10.903 ( -8.338 -4.814 7.269) 12.064 11.030 ( -2.327 -1.343 9.687) 10.053 11.033 ( -4.435 -2.561 -3.628) 6.276 11.133 ( 0.532 0.307 -6.635) 6.664 11.444 ( 1.959 1.131 5.784) 6.211 11.450 ( 2.337 1.349 8.148) 8.584 11.515 ( -1.106 -0.639 -6.771) 6.890 11.561 ( 1.514 0.874 -9.265) 9.428 12.851 ( -0.566 -0.327 4.418) 4.466 12.938 ( -0.060 -0.035 -8.778) 8.778 14.145 ( -0.216 -0.125 14.627) 14.629 14.309 ( 0.472 0.273 -11.069) 11.083 15.227 ( -6.093 -3.518 6.778) 9.769 15.252 ( -2.535 -1.463 6.722) 7.331 15.306 ( -3.063 -1.768 0.410) 3.561 15.367 ( -2.114 -1.220 -8.704) 9.040 15.561 ( 5.760 3.325 8.356) 10.680 15.693 ( 0.921 0.532 -14.456) 14.495 16.429 ( -8.256 -4.766 6.938) 11.790 16.476 ( -4.962 -2.865 5.228) 7.757 16.602 ( -1.653 -0.954 2.330) 3.011 16.607 ( -2.166 -1.250 -5.135) 5.712 16.810 ( 8.058 4.652 1.768) 9.471 16.868 ( 8.019 4.630 -7.580) 11.967 =================== 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 4590.468 4590.468 10219.718 0.000 -0.000 -0.000 3/22638 20.0 636.428 636.428 1109.500 0.000 -0.000 -0.000 3/22638 30.0 185.726 185.726 294.020 0.000 -0.000 -0.000 3/22638 40.0 86.081 86.081 137.146 0.000 -0.000 -0.000 3/22638 50.0 50.874 50.874 83.835 0.000 -0.000 -0.000 3/22638 60.0 34.472 34.472 58.734 0.000 -0.000 -0.000 3/22638 70.0 25.412 25.412 44.499 0.000 -0.000 -0.000 3/22638 80.0 19.825 19.825 35.476 0.000 -0.000 -0.000 3/22638 90.0 16.107 16.107 29.323 0.000 -0.000 -0.000 3/22638 100.0 13.490 13.490 24.904 0.000 -0.000 -0.000 3/22638 110.0 11.566 11.566 21.601 0.000 -0.000 -0.000 3/22638 120.0 10.104 10.104 19.054 0.000 -0.000 -0.000 3/22638 130.0 8.961 8.961 17.038 0.000 -0.000 -0.000 3/22638 140.0 8.046 8.046 15.408 0.000 -0.000 -0.000 3/22638 150.0 7.300 7.300 14.065 0.000 -0.000 -0.000 3/22638 160.0 6.680 6.680 12.942 0.000 -0.000 -0.000 3/22638 170.0 6.159 6.159 11.990 0.000 -0.000 -0.000 3/22638 180.0 5.714 5.714 11.172 0.000 -0.000 -0.000 3/22638 190.0 5.331 5.331 10.463 0.000 -0.000 -0.000 3/22638 200.0 4.997 4.997 9.841 0.000 -0.000 -0.000 3/22638 210.0 4.703 4.703 9.293 0.000 -0.000 -0.000 3/22638 220.0 4.443 4.443 8.805 0.000 -0.000 -0.000 3/22638 230.0 4.212 4.212 8.367 0.000 -0.000 -0.000 3/22638 240.0 4.004 4.004 7.973 0.000 -0.000 -0.000 3/22638 250.0 3.816 3.816 7.616 0.000 -0.000 -0.000 3/22638 260.0 3.646 3.646 7.291 0.000 -0.000 -0.000 3/22638 270.0 3.491 3.491 6.994 0.000 -0.000 -0.000 3/22638 280.0 3.349 3.349 6.721 0.000 -0.000 -0.000 3/22638 290.0 3.219 3.219 6.469 0.000 -0.000 -0.000 3/22638 300.0 3.099 3.099 6.236 0.000 -0.000 -0.000 3/22638 310.0 2.987 2.987 6.020 0.000 -0.000 -0.000 3/22638 320.0 2.884 2.884 5.819 0.000 -0.000 -0.000 3/22638 330.0 2.788 2.788 5.631 0.000 -0.000 -0.000 3/22638 340.0 2.698 2.698 5.455 0.000 -0.000 -0.000 3/22638 350.0 2.614 2.614 5.291 0.000 -0.000 -0.000 3/22638 360.0 2.535 2.535 5.136 0.000 -0.000 -0.000 3/22638 370.0 2.461 2.461 4.990 0.000 -0.000 -0.000 3/22638 380.0 2.391 2.391 4.853 0.000 -0.000 -0.000 3/22638 390.0 2.326 2.326 4.723 0.000 -0.000 -0.000 3/22638 400.0 2.264 2.264 4.600 0.000 -0.000 -0.000 3/22638 410.0 2.205 2.205 4.483 0.000 -0.000 -0.000 3/22638 420.0 2.149 2.149 4.373 0.000 -0.000 -0.000 3/22638 430.0 2.096 2.096 4.267 0.000 -0.000 -0.000 3/22638 440.0 2.046 2.046 4.167 0.000 -0.000 -0.000 3/22638 450.0 1.998 1.998 4.071 0.000 -0.000 -0.000 3/22638 460.0 1.952 1.952 3.980 0.000 -0.000 -0.000 3/22638 470.0 1.909 1.909 3.893 0.000 -0.000 -0.000 3/22638 480.0 1.867 1.867 3.810 0.000 -0.000 -0.000 3/22638 490.0 1.827 1.827 3.730 0.000 -0.000 -0.000 3/22638 500.0 1.789 1.789 3.654 0.000 -0.000 -0.000 3/22638 510.0 1.752 1.752 3.580 0.000 -0.000 -0.000 3/22638 520.0 1.717 1.717 3.510 0.000 -0.000 -0.000 3/22638 530.0 1.684 1.684 3.442 0.000 -0.000 -0.000 3/22638 540.0 1.651 1.651 3.377 0.000 -0.000 -0.000 3/22638 550.0 1.620 1.620 3.315 0.000 -0.000 -0.000 3/22638 560.0 1.590 1.590 3.254 0.000 -0.000 -0.000 3/22638 570.0 1.562 1.562 3.196 0.000 -0.000 -0.000 3/22638 580.0 1.534 1.534 3.140 0.000 -0.000 -0.000 3/22638 590.0 1.507 1.507 3.086 0.000 -0.000 -0.000 3/22638 600.0 1.481 1.481 3.034 0.000 -0.000 -0.000 3/22638 610.0 1.456 1.456 2.983 0.000 -0.000 -0.000 3/22638 620.0 1.432 1.432 2.934 0.000 -0.000 -0.000 3/22638 630.0 1.409 1.409 2.887 0.000 -0.000 -0.000 3/22638 640.0 1.386 1.386 2.841 0.000 -0.000 -0.000 3/22638 650.0 1.364 1.364 2.797 0.000 -0.000 -0.000 3/22638 660.0 1.343 1.343 2.754 0.000 -0.000 -0.000 3/22638 670.0 1.322 1.322 2.712 0.000 -0.000 -0.000 3/22638 680.0 1.303 1.303 2.672 0.000 -0.000 -0.000 3/22638 690.0 1.283 1.283 2.633 0.000 -0.000 -0.000 3/22638 700.0 1.265 1.265 2.595 0.000 -0.000 -0.000 3/22638 710.0 1.246 1.246 2.558 0.000 -0.000 -0.000 3/22638 720.0 1.229 1.229 2.522 0.000 -0.000 -0.000 3/22638 730.0 1.211 1.211 2.487 0.000 -0.000 -0.000 3/22638 740.0 1.195 1.195 2.453 0.000 -0.000 -0.000 3/22638 750.0 1.179 1.179 2.420 0.000 -0.000 -0.000 3/22638 760.0 1.163 1.163 2.388 0.000 -0.000 -0.000 3/22638 770.0 1.147 1.147 2.357 0.000 -0.000 -0.000 3/22638 780.0 1.132 1.132 2.326 0.000 -0.000 -0.000 3/22638 790.0 1.118 1.118 2.296 0.000 -0.000 -0.000 3/22638 800.0 1.104 1.104 2.268 0.000 -0.000 -0.000 3/22638 810.0 1.090 1.090 2.239 0.000 -0.000 -0.000 3/22638 820.0 1.076 1.076 2.212 0.000 -0.000 -0.000 3/22638 830.0 1.063 1.063 2.185 0.000 -0.000 -0.000 3/22638 840.0 1.050 1.050 2.159 0.000 -0.000 -0.000 3/22638 850.0 1.038 1.038 2.133 0.000 -0.000 -0.000 3/22638 860.0 1.026 1.026 2.108 0.000 -0.000 -0.000 3/22638 870.0 1.014 1.014 2.084 0.000 -0.000 -0.000 3/22638 880.0 1.002 1.002 2.060 0.000 -0.000 -0.000 3/22638 890.0 0.991 0.991 2.037 0.000 -0.000 -0.000 3/22638 900.0 0.979 0.979 2.014 0.000 -0.000 -0.000 3/22638 910.0 0.968 0.968 1.992 0.000 -0.000 -0.000 3/22638 920.0 0.958 0.958 1.970 0.000 -0.000 -0.000 3/22638 930.0 0.947 0.947 1.948 0.000 -0.000 -0.000 3/22638 940.0 0.937 0.937 1.928 0.000 -0.000 -0.000 3/22638 950.0 0.927 0.927 1.907 0.000 -0.000 -0.000 3/22638 960.0 0.917 0.917 1.887 0.000 -0.000 -0.000 3/22638 970.0 0.908 0.908 1.868 0.000 -0.000 -0.000 3/22638 980.0 0.899 0.899 1.849 0.000 -0.000 -0.000 3/22638 990.0 0.889 0.889 1.830 0.000 -0.000 -0.000 3/22638 1000.0 0.880 0.880 1.811 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 21:30:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|