----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.612156673602523 2.662829897049140 3.708376313333329 b -4.612156673602513 2.662829897049140 3.708376313333329 c 0.000000000000005 -5.325659794098288 3.708376313333329 Atomic positions (fractional): *1 O 0.57131703981230 0.44538338769697 0.79680194803145 15.999 2 O 0.44538338769696 0.79680194803146 0.57131703981230 15.999 3 O 0.79680194803145 0.57131703981230 0.44538338769696 15.999 4 O 0.92868296018770 0.70319805196855 0.05461661230304 15.999 5 O 0.70319805196855 0.05461661230304 0.92868296018770 15.999 6 O 0.05461661230304 0.92868296018770 0.70319805196855 15.999 7 O 0.42868296018770 0.55461661230304 0.20319805196855 15.999 8 O 0.55461661230304 0.20319805196855 0.42868296018770 15.999 9 O 0.20319805196855 0.42868296018770 0.55461661230304 15.999 10 O 0.07131703981230 0.29680194803146 0.94538338769696 15.999 11 O 0.94538338769696 0.07131703981230 0.29680194803145 15.999 12 O 0.29680194803145 0.94538338769696 0.07131703981230 15.999 *13 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 14 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 *15 Ca 0.75000000000000 0.38393508357735 0.11606491642266 40.078 16 Ca 0.38393508357735 0.11606491642266 0.75000000000000 40.078 17 Ca 0.11606491642266 0.75000000000000 0.38393508357735 40.078 18 Ca 0.25000000000000 0.61606491642266 0.88393508357735 40.078 19 Ca 0.61606491642265 0.88393508357735 0.25000000000000 40.078 20 Ca 0.88393508357735 0.25000000000000 0.61606491642265 40.078 *21 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 22 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.224313347205037 0.000000000000000 0.000000000000000 b -4.612156673602518 7.988489691147429 0.000000000000000 c 0.000000000000000 0.000000000000000 11.125128939999998 Atomic positions (fractional): *1 O 0.96681624796539 0.80769884381545 0.60450079184691 15.999 > 1 2 O 0.84088259585006 0.03318375203461 0.60450079184691 15.999 > 2 3 O 0.19230115618455 0.15911740414994 0.60450079184691 15.999 > 3 4 O 0.36651708536794 0.50754926251672 0.56216587481976 15.999 > 4 5 O 0.14103217714878 0.63348291463206 0.56216587481976 15.999 > 5 6 O 0.49245073748328 0.85896782285121 0.56216587481976 15.999 > 6 7 O 0.03318375203461 0.19230115618455 0.39549920815309 15.999 > 7 8 O 0.15911740414994 0.96681624796539 0.39549920815309 15.999 > 8 9 O 0.80769884381545 0.84088259585006 0.39549920815309 15.999 > 9 10 O 0.63348291463206 0.49245073748328 0.43783412518024 15.999 > 10 11 O 0.50754926251672 0.14103217714878 0.43783412518024 15.999 > 11 12 O 0.85896782285121 0.36651708536794 0.43783412518024 15.999 > 12 13 O 0.63348291463206 0.14103217714878 0.93783412518024 15.999 > 1 14 O 0.50754926251672 0.36651708536794 0.93783412518024 15.999 > 2 15 O 0.85896782285121 0.49245073748328 0.93783412518024 15.999 > 3 16 O 0.03318375203461 0.84088259585006 0.89549920815309 15.999 > 4 17 O 0.80769884381545 0.96681624796539 0.89549920815309 15.999 > 5 18 O 0.15911740414994 0.19230115618455 0.89549920815309 15.999 > 6 19 O 0.69985041870127 0.52563448951788 0.72883254148643 15.999 > 7 20 O 0.82578407081661 0.30014958129873 0.72883254148643 15.999 > 8 21 O 0.47436551048212 0.17421592918339 0.72883254148643 15.999 > 9 22 O 0.30014958129873 0.82578407081661 0.77116745851357 15.999 > 10 23 O 0.17421592918339 0.47436551048212 0.77116745851357 15.999 > 11 24 O 0.52563448951788 0.69985041870127 0.77116745851357 15.999 > 12 25 O 0.30014958129873 0.47436551048212 0.27116745851357 15.999 > 1 26 O 0.17421592918339 0.69985041870127 0.27116745851357 15.999 > 2 27 O 0.52563448951788 0.82578407081661 0.27116745851357 15.999 > 3 28 O 0.69985041870127 0.17421592918339 0.22883254148643 15.999 > 4 29 O 0.47436551048212 0.30014958129873 0.22883254148643 15.999 > 5 30 O 0.82578407081661 0.52563448951788 0.22883254148643 15.999 > 6 31 O 0.36651708536794 0.85896782285121 0.06216587481976 15.999 > 7 32 O 0.49245073748328 0.63348291463206 0.06216587481976 15.999 > 8 33 O 0.14103217714878 0.50754926251672 0.06216587481976 15.999 > 9 34 O 0.96681624796539 0.15911740414994 0.10450079184691 15.999 > 10 35 O 0.84088259585006 0.80769884381545 0.10450079184691 15.999 > 11 36 O 0.19230115618455 0.03318375203461 0.10450079184691 15.999 > 12 *37 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 13 38 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 14 *39 Ca 0.33333333333333 0.30060175024401 0.41666666666667 40.078 > 15 40 Ca 0.96726841691068 0.66666666666667 0.41666666666667 40.078 > 16 41 Ca 0.69939824975599 0.03273158308932 0.41666666666667 40.078 > 17 42 Ca 0.66666666666667 0.69939824975599 0.58333333333333 40.078 > 18 43 Ca 0.03273158308932 0.33333333333333 0.58333333333333 40.078 > 19 44 Ca 0.30060175024401 0.96726841691068 0.58333333333333 40.078 > 20 45 Ca 0.66666666666667 0.33333333333333 0.58333333333333 40.078 > 13 46 Ca 0.66666666666667 0.33333333333333 0.08333333333333 40.078 > 14 47 Ca 0.00000000000000 0.63393508357735 0.75000000000000 40.078 > 15 48 Ca 0.63393508357734 0.00000000000000 0.75000000000000 40.078 > 16 49 Ca 0.36606491642265 0.36606491642265 0.75000000000000 40.078 > 17 50 Ca 0.33333333333333 0.03273158308932 0.91666666666667 40.078 > 18 51 Ca 0.69939824975599 0.66666666666667 0.91666666666667 40.078 > 19 52 Ca 0.96726841691068 0.30060175024401 0.91666666666667 40.078 > 20 53 Ca 0.33333333333333 0.66666666666667 0.91666666666667 40.078 > 13 54 Ca 0.33333333333333 0.66666666666667 0.41666666666667 40.078 > 14 55 Ca 0.66666666666667 0.96726841691068 0.08333333333333 40.078 > 15 56 Ca 0.30060175024401 0.33333333333333 0.08333333333333 40.078 > 16 57 Ca 0.03273158308932 0.69939824975599 0.08333333333333 40.078 > 17 58 Ca 0.00000000000000 0.36606491642265 0.25000000000000 40.078 > 18 59 Ca 0.36606491642265 0.00000000000000 0.25000000000000 40.078 > 19 60 Ca 0.63393508357735 0.63393508357734 0.25000000000000 40.078 > 20 *61 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 21 62 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 22 63 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 21 64 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 22 65 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 21 66 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.224313347205037 0.000000000000000 0.000000000000000 b -4.612156673602518 7.988489691147429 0.000000000000000 c 0.000000000000000 0.000000000000000 11.125128939999998 Atomic positions (fractional): *1 O 0.96681624796539 0.80769884381545 0.60450079184691 15.999 > 1 2 O 0.84088259585006 0.03318375203461 0.60450079184691 15.999 > 2 3 O 0.19230115618455 0.15911740414994 0.60450079184691 15.999 > 3 4 O 0.36651708536794 0.50754926251672 0.56216587481976 15.999 > 4 5 O 0.14103217714878 0.63348291463206 0.56216587481976 15.999 > 5 6 O 0.49245073748328 0.85896782285121 0.56216587481976 15.999 > 6 7 O 0.03318375203461 0.19230115618455 0.39549920815309 15.999 > 7 8 O 0.15911740414994 0.96681624796539 0.39549920815309 15.999 > 8 9 O 0.80769884381545 0.84088259585006 0.39549920815309 15.999 > 9 10 O 0.63348291463206 0.49245073748328 0.43783412518024 15.999 > 10 11 O 0.50754926251672 0.14103217714878 0.43783412518024 15.999 > 11 12 O 0.85896782285121 0.36651708536794 0.43783412518024 15.999 > 12 13 O 0.63348291463206 0.14103217714878 0.93783412518024 15.999 > 1 14 O 0.50754926251672 0.36651708536794 0.93783412518024 15.999 > 2 15 O 0.85896782285121 0.49245073748328 0.93783412518024 15.999 > 3 16 O 0.03318375203461 0.84088259585006 0.89549920815309 15.999 > 4 17 O 0.80769884381545 0.96681624796539 0.89549920815309 15.999 > 5 18 O 0.15911740414994 0.19230115618455 0.89549920815309 15.999 > 6 19 O 0.69985041870127 0.52563448951788 0.72883254148643 15.999 > 7 20 O 0.82578407081661 0.30014958129873 0.72883254148643 15.999 > 8 21 O 0.47436551048212 0.17421592918339 0.72883254148643 15.999 > 9 22 O 0.30014958129873 0.82578407081661 0.77116745851357 15.999 > 10 23 O 0.17421592918339 0.47436551048212 0.77116745851357 15.999 > 11 24 O 0.52563448951788 0.69985041870127 0.77116745851357 15.999 > 12 25 O 0.30014958129873 0.47436551048212 0.27116745851357 15.999 > 1 26 O 0.17421592918339 0.69985041870127 0.27116745851357 15.999 > 2 27 O 0.52563448951788 0.82578407081661 0.27116745851357 15.999 > 3 28 O 0.69985041870127 0.17421592918339 0.22883254148643 15.999 > 4 29 O 0.47436551048212 0.30014958129873 0.22883254148643 15.999 > 5 30 O 0.82578407081661 0.52563448951788 0.22883254148643 15.999 > 6 31 O 0.36651708536794 0.85896782285121 0.06216587481976 15.999 > 7 32 O 0.49245073748328 0.63348291463206 0.06216587481976 15.999 > 8 33 O 0.14103217714878 0.50754926251672 0.06216587481976 15.999 > 9 34 O 0.96681624796539 0.15911740414994 0.10450079184691 15.999 > 10 35 O 0.84088259585006 0.80769884381545 0.10450079184691 15.999 > 11 36 O 0.19230115618455 0.03318375203461 0.10450079184691 15.999 > 12 *37 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 13 38 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 14 *39 Ca 0.33333333333333 0.30060175024401 0.41666666666667 40.078 > 15 40 Ca 0.96726841691068 0.66666666666667 0.41666666666667 40.078 > 16 41 Ca 0.69939824975599 0.03273158308932 0.41666666666667 40.078 > 17 42 Ca 0.66666666666667 0.69939824975599 0.58333333333333 40.078 > 18 43 Ca 0.03273158308932 0.33333333333333 0.58333333333333 40.078 > 19 44 Ca 0.30060175024401 0.96726841691068 0.58333333333333 40.078 > 20 45 Ca 0.66666666666667 0.33333333333333 0.58333333333333 40.078 > 13 46 Ca 0.66666666666667 0.33333333333333 0.08333333333333 40.078 > 14 47 Ca 0.00000000000000 0.63393508357735 0.75000000000000 40.078 > 15 48 Ca 0.63393508357734 0.00000000000000 0.75000000000000 40.078 > 16 49 Ca 0.36606491642265 0.36606491642265 0.75000000000000 40.078 > 17 50 Ca 0.33333333333333 0.03273158308932 0.91666666666667 40.078 > 18 51 Ca 0.69939824975599 0.66666666666667 0.91666666666667 40.078 > 19 52 Ca 0.96726841691068 0.30060175024401 0.91666666666667 40.078 > 20 53 Ca 0.33333333333333 0.66666666666667 0.91666666666667 40.078 > 13 54 Ca 0.33333333333333 0.66666666666667 0.41666666666667 40.078 > 14 55 Ca 0.66666666666667 0.96726841691068 0.08333333333333 40.078 > 15 56 Ca 0.30060175024401 0.33333333333333 0.08333333333333 40.078 > 16 57 Ca 0.03273158308932 0.69939824975599 0.08333333333333 40.078 > 17 58 Ca 0.00000000000000 0.36606491642265 0.25000000000000 40.078 > 18 59 Ca 0.36606491642265 0.00000000000000 0.25000000000000 40.078 > 19 60 Ca 0.63393508357735 0.63393508357734 0.25000000000000 40.078 > 20 *61 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 21 62 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 22 63 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 21 64 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 22 65 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 21 66 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0292324 0.0000000 0.0000000 0.0000000 5.0292324 0.0000000 0.0000000 0.0000000 5.3389240 -------------------------- Born effective charges -------------------------- 1 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 2 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 3 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 4 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 5 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 6 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 7 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 8 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 9 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 10 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 11 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 12 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 13 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 14 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 15 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 16 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 17 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 18 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 19 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 20 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 21 Pd 1.7983906 -0.2047517 -0.0000000 0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 22 Pd 1.7983906 0.2047517 -0.0000000 -0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 ---------------------------------------------------------------------------- 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: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.341 Solver_block: 200 / 240 - Time: 0.336 Solver_block: 240 / 240 - Time: 0.217 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.997 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:40:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:15]------------------------- 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 4.612156673602523 2.662829897049140 3.708376313333329 b -4.612156673602513 2.662829897049140 3.708376313333329 c 0.000000000000005 -5.325659794098288 3.708376313333329 Atomic positions (fractional): 1 O 0.57131703981230 0.44538338769697 0.79680194803145 15.999 2 O 0.44538338769696 0.79680194803146 0.57131703981230 15.999 3 O 0.79680194803145 0.57131703981230 0.44538338769696 15.999 4 O 0.92868296018770 0.70319805196855 0.05461661230304 15.999 5 O 0.70319805196855 0.05461661230304 0.92868296018770 15.999 6 O 0.05461661230304 0.92868296018770 0.70319805196855 15.999 7 O 0.42868296018770 0.55461661230304 0.20319805196855 15.999 8 O 0.55461661230304 0.20319805196855 0.42868296018770 15.999 9 O 0.20319805196855 0.42868296018770 0.55461661230304 15.999 10 O 0.07131703981230 0.29680194803146 0.94538338769696 15.999 11 O 0.94538338769696 0.07131703981230 0.29680194803145 15.999 12 O 0.29680194803145 0.94538338769696 0.07131703981230 15.999 13 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 14 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 15 Ca 0.75000000000000 0.38393508357735 0.11606491642266 40.078 16 Ca 0.38393508357735 0.11606491642266 0.75000000000000 40.078 17 Ca 0.11606491642266 0.75000000000000 0.38393508357735 40.078 18 Ca 0.25000000000000 0.61606491642266 0.88393508357735 40.078 19 Ca 0.61606491642265 0.88393508357735 0.25000000000000 40.078 20 Ca 0.88393508357735 0.25000000000000 0.61606491642265 40.078 21 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 22 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.224313347205037 0.000000000000000 0.000000000000000 b -4.612156673602518 7.988489691147429 0.000000000000000 c 0.000000000000000 0.000000000000000 11.125128939999998 Atomic positions (fractional): 1 O 0.96681624796539 0.80769884381545 0.60450079184691 15.999 > 1 2 O 0.84088259585006 0.03318375203461 0.60450079184691 15.999 > 2 3 O 0.19230115618455 0.15911740414994 0.60450079184691 15.999 > 3 4 O 0.36651708536794 0.50754926251672 0.56216587481976 15.999 > 4 5 O 0.14103217714878 0.63348291463206 0.56216587481976 15.999 > 5 6 O 0.49245073748328 0.85896782285121 0.56216587481976 15.999 > 6 7 O 0.03318375203461 0.19230115618455 0.39549920815309 15.999 > 7 8 O 0.15911740414994 0.96681624796539 0.39549920815309 15.999 > 8 9 O 0.80769884381545 0.84088259585006 0.39549920815309 15.999 > 9 10 O 0.63348291463206 0.49245073748328 0.43783412518024 15.999 > 10 11 O 0.50754926251672 0.14103217714878 0.43783412518024 15.999 > 11 12 O 0.85896782285121 0.36651708536794 0.43783412518024 15.999 > 12 13 O 0.63348291463206 0.14103217714878 0.93783412518024 15.999 > 1 14 O 0.50754926251672 0.36651708536794 0.93783412518024 15.999 > 2 15 O 0.85896782285121 0.49245073748328 0.93783412518024 15.999 > 3 16 O 0.03318375203461 0.84088259585006 0.89549920815309 15.999 > 4 17 O 0.80769884381545 0.96681624796539 0.89549920815309 15.999 > 5 18 O 0.15911740414994 0.19230115618455 0.89549920815309 15.999 > 6 19 O 0.69985041870127 0.52563448951788 0.72883254148643 15.999 > 7 20 O 0.82578407081661 0.30014958129873 0.72883254148643 15.999 > 8 21 O 0.47436551048212 0.17421592918339 0.72883254148643 15.999 > 9 22 O 0.30014958129873 0.82578407081661 0.77116745851357 15.999 > 10 23 O 0.17421592918339 0.47436551048212 0.77116745851357 15.999 > 11 24 O 0.52563448951788 0.69985041870127 0.77116745851357 15.999 > 12 25 O 0.30014958129873 0.47436551048212 0.27116745851357 15.999 > 1 26 O 0.17421592918339 0.69985041870127 0.27116745851357 15.999 > 2 27 O 0.52563448951788 0.82578407081661 0.27116745851357 15.999 > 3 28 O 0.69985041870127 0.17421592918339 0.22883254148643 15.999 > 4 29 O 0.47436551048212 0.30014958129873 0.22883254148643 15.999 > 5 30 O 0.82578407081661 0.52563448951788 0.22883254148643 15.999 > 6 31 O 0.36651708536794 0.85896782285121 0.06216587481976 15.999 > 7 32 O 0.49245073748328 0.63348291463206 0.06216587481976 15.999 > 8 33 O 0.14103217714878 0.50754926251672 0.06216587481976 15.999 > 9 34 O 0.96681624796539 0.15911740414994 0.10450079184691 15.999 > 10 35 O 0.84088259585006 0.80769884381545 0.10450079184691 15.999 > 11 36 O 0.19230115618455 0.03318375203461 0.10450079184691 15.999 > 12 37 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 37 38 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 38 39 Ca 0.33333333333333 0.30060175024401 0.41666666666667 40.078 > 39 40 Ca 0.96726841691068 0.66666666666667 0.41666666666667 40.078 > 40 41 Ca 0.69939824975599 0.03273158308932 0.41666666666667 40.078 > 41 42 Ca 0.66666666666667 0.69939824975599 0.58333333333333 40.078 > 42 43 Ca 0.03273158308932 0.33333333333333 0.58333333333333 40.078 > 43 44 Ca 0.30060175024401 0.96726841691068 0.58333333333333 40.078 > 44 45 Ca 0.66666666666667 0.33333333333333 0.58333333333333 40.078 > 37 46 Ca 0.66666666666667 0.33333333333333 0.08333333333333 40.078 > 38 47 Ca 0.00000000000000 0.63393508357735 0.75000000000000 40.078 > 39 48 Ca 0.63393508357734 0.00000000000000 0.75000000000000 40.078 > 40 49 Ca 0.36606491642265 0.36606491642265 0.75000000000000 40.078 > 41 50 Ca 0.33333333333333 0.03273158308932 0.91666666666667 40.078 > 42 51 Ca 0.69939824975599 0.66666666666667 0.91666666666667 40.078 > 43 52 Ca 0.96726841691068 0.30060175024401 0.91666666666667 40.078 > 44 53 Ca 0.33333333333333 0.66666666666667 0.91666666666667 40.078 > 37 54 Ca 0.33333333333333 0.66666666666667 0.41666666666667 40.078 > 38 55 Ca 0.66666666666667 0.96726841691068 0.08333333333333 40.078 > 39 56 Ca 0.30060175024401 0.33333333333333 0.08333333333333 40.078 > 40 57 Ca 0.03273158308932 0.69939824975599 0.08333333333333 40.078 > 41 58 Ca 0.00000000000000 0.36606491642265 0.25000000000000 40.078 > 42 59 Ca 0.36606491642265 0.00000000000000 0.25000000000000 40.078 > 43 60 Ca 0.63393508357735 0.63393508357734 0.25000000000000 40.078 > 44 61 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 61 62 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 62 63 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 61 64 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 62 65 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 61 66 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0292324 0.0000000 0.0000000 0.0000000 5.0292324 0.0000000 0.0000000 0.0000000 5.3389240 -------------------------- Born effective charges -------------------------- 1 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 2 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 3 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 4 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 5 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 6 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 7 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 8 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 9 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 10 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 11 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 12 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 13 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 14 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 15 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 16 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 17 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 18 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 19 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 20 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 21 Pd 1.7983906 -0.2047517 -0.0000000 0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 22 Pd 1.7983906 0.2047517 -0.0000000 -0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:22]------------------------- 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 4.612156673602523 2.662829897049140 3.708376313333329 b -4.612156673602513 2.662829897049140 3.708376313333329 c 0.000000000000005 -5.325659794098288 3.708376313333329 Atomic positions (fractional): 1 O 0.57131703981230 0.44538338769697 0.79680194803145 15.999 2 O 0.44538338769696 0.79680194803146 0.57131703981230 15.999 3 O 0.79680194803145 0.57131703981230 0.44538338769696 15.999 4 O 0.92868296018770 0.70319805196855 0.05461661230304 15.999 5 O 0.70319805196855 0.05461661230304 0.92868296018770 15.999 6 O 0.05461661230304 0.92868296018770 0.70319805196855 15.999 7 O 0.42868296018770 0.55461661230304 0.20319805196855 15.999 8 O 0.55461661230304 0.20319805196855 0.42868296018770 15.999 9 O 0.20319805196855 0.42868296018770 0.55461661230304 15.999 10 O 0.07131703981230 0.29680194803146 0.94538338769696 15.999 11 O 0.94538338769696 0.07131703981230 0.29680194803145 15.999 12 O 0.29680194803145 0.94538338769696 0.07131703981230 15.999 13 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 14 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 15 Ca 0.75000000000000 0.38393508357735 0.11606491642266 40.078 16 Ca 0.38393508357735 0.11606491642266 0.75000000000000 40.078 17 Ca 0.11606491642266 0.75000000000000 0.38393508357735 40.078 18 Ca 0.25000000000000 0.61606491642266 0.88393508357735 40.078 19 Ca 0.61606491642265 0.88393508357735 0.25000000000000 40.078 20 Ca 0.88393508357735 0.25000000000000 0.61606491642265 40.078 21 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 22 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.224313347205037 0.000000000000000 0.000000000000000 b -4.612156673602518 7.988489691147429 0.000000000000000 c 0.000000000000000 0.000000000000000 11.125128939999998 Atomic positions (fractional): 1 O 0.96681624796539 0.80769884381545 0.60450079184691 15.999 > 1 2 O 0.84088259585006 0.03318375203461 0.60450079184691 15.999 > 2 3 O 0.19230115618455 0.15911740414994 0.60450079184691 15.999 > 3 4 O 0.36651708536794 0.50754926251672 0.56216587481976 15.999 > 4 5 O 0.14103217714878 0.63348291463206 0.56216587481976 15.999 > 5 6 O 0.49245073748328 0.85896782285121 0.56216587481976 15.999 > 6 7 O 0.03318375203461 0.19230115618455 0.39549920815309 15.999 > 7 8 O 0.15911740414994 0.96681624796539 0.39549920815309 15.999 > 8 9 O 0.80769884381545 0.84088259585006 0.39549920815309 15.999 > 9 10 O 0.63348291463206 0.49245073748328 0.43783412518024 15.999 > 10 11 O 0.50754926251672 0.14103217714878 0.43783412518024 15.999 > 11 12 O 0.85896782285121 0.36651708536794 0.43783412518024 15.999 > 12 13 O 0.63348291463206 0.14103217714878 0.93783412518024 15.999 > 1 14 O 0.50754926251672 0.36651708536794 0.93783412518024 15.999 > 2 15 O 0.85896782285121 0.49245073748328 0.93783412518024 15.999 > 3 16 O 0.03318375203461 0.84088259585006 0.89549920815309 15.999 > 4 17 O 0.80769884381545 0.96681624796539 0.89549920815309 15.999 > 5 18 O 0.15911740414994 0.19230115618455 0.89549920815309 15.999 > 6 19 O 0.69985041870127 0.52563448951788 0.72883254148643 15.999 > 7 20 O 0.82578407081661 0.30014958129873 0.72883254148643 15.999 > 8 21 O 0.47436551048212 0.17421592918339 0.72883254148643 15.999 > 9 22 O 0.30014958129873 0.82578407081661 0.77116745851357 15.999 > 10 23 O 0.17421592918339 0.47436551048212 0.77116745851357 15.999 > 11 24 O 0.52563448951788 0.69985041870127 0.77116745851357 15.999 > 12 25 O 0.30014958129873 0.47436551048212 0.27116745851357 15.999 > 1 26 O 0.17421592918339 0.69985041870127 0.27116745851357 15.999 > 2 27 O 0.52563448951788 0.82578407081661 0.27116745851357 15.999 > 3 28 O 0.69985041870127 0.17421592918339 0.22883254148643 15.999 > 4 29 O 0.47436551048212 0.30014958129873 0.22883254148643 15.999 > 5 30 O 0.82578407081661 0.52563448951788 0.22883254148643 15.999 > 6 31 O 0.36651708536794 0.85896782285121 0.06216587481976 15.999 > 7 32 O 0.49245073748328 0.63348291463206 0.06216587481976 15.999 > 8 33 O 0.14103217714878 0.50754926251672 0.06216587481976 15.999 > 9 34 O 0.96681624796539 0.15911740414994 0.10450079184691 15.999 > 10 35 O 0.84088259585006 0.80769884381545 0.10450079184691 15.999 > 11 36 O 0.19230115618455 0.03318375203461 0.10450079184691 15.999 > 12 37 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 37 38 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 38 39 Ca 0.33333333333333 0.30060175024401 0.41666666666667 40.078 > 39 40 Ca 0.96726841691068 0.66666666666667 0.41666666666667 40.078 > 40 41 Ca 0.69939824975599 0.03273158308932 0.41666666666667 40.078 > 41 42 Ca 0.66666666666667 0.69939824975599 0.58333333333333 40.078 > 42 43 Ca 0.03273158308932 0.33333333333333 0.58333333333333 40.078 > 43 44 Ca 0.30060175024401 0.96726841691068 0.58333333333333 40.078 > 44 45 Ca 0.66666666666667 0.33333333333333 0.58333333333333 40.078 > 37 46 Ca 0.66666666666667 0.33333333333333 0.08333333333333 40.078 > 38 47 Ca 0.00000000000000 0.63393508357735 0.75000000000000 40.078 > 39 48 Ca 0.63393508357734 0.00000000000000 0.75000000000000 40.078 > 40 49 Ca 0.36606491642265 0.36606491642265 0.75000000000000 40.078 > 41 50 Ca 0.33333333333333 0.03273158308932 0.91666666666667 40.078 > 42 51 Ca 0.69939824975599 0.66666666666667 0.91666666666667 40.078 > 43 52 Ca 0.96726841691068 0.30060175024401 0.91666666666667 40.078 > 44 53 Ca 0.33333333333333 0.66666666666667 0.91666666666667 40.078 > 37 54 Ca 0.33333333333333 0.66666666666667 0.41666666666667 40.078 > 38 55 Ca 0.66666666666667 0.96726841691068 0.08333333333333 40.078 > 39 56 Ca 0.30060175024401 0.33333333333333 0.08333333333333 40.078 > 40 57 Ca 0.03273158308932 0.69939824975599 0.08333333333333 40.078 > 41 58 Ca 0.00000000000000 0.36606491642265 0.25000000000000 40.078 > 42 59 Ca 0.36606491642265 0.00000000000000 0.25000000000000 40.078 > 43 60 Ca 0.63393508357735 0.63393508357734 0.25000000000000 40.078 > 44 61 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 61 62 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 62 63 Pd 0.66666666666667 0.33333333333333 0.33333333333333 106.420 > 61 64 Pd 0.66666666666667 0.33333333333333 0.83333333333333 106.420 > 62 65 Pd 0.33333333333333 0.66666666666667 0.66666666666667 106.420 > 61 66 Pd 0.33333333333333 0.66666666666667 0.16666666666667 106.420 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0292324 0.0000000 0.0000000 0.0000000 5.0292324 0.0000000 0.0000000 0.0000000 5.3389240 -------------------------- Born effective charges -------------------------- 1 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 2 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 3 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 4 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 5 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 6 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 7 O -1.5955380 0.4015044 -0.2845547 0.3418899 -2.2748796 0.7013765 -0.3490247 0.6461456 -2.2052306 8 O -2.4269434 0.1381221 0.7496872 0.0785077 -1.4434742 -0.1042566 0.7340908 -0.0208086 -2.2052306 9 O -1.7831450 -0.4502049 -0.4651325 -0.5098193 -2.0872726 -0.5971198 -0.3850662 -0.6253370 -2.2052306 10 O -1.7831450 0.4502049 0.4651325 0.5098193 -2.0872726 -0.5971198 0.3850662 -0.6253370 -2.2052306 11 O -1.5955380 -0.4015044 0.2845547 -0.3418899 -2.2748796 0.7013765 0.3490247 0.6461456 -2.2052306 12 O -2.4269434 -0.1381221 -0.7496872 -0.0785077 -1.4434742 -0.1042566 -0.7340908 -0.0208086 -2.2052306 13 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 14 Ca 1.5502627 0.0000000 -0.0000000 -0.0000000 1.5502627 -0.0000000 0.0000000 0.0000000 3.7760322 15 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 16 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 17 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 18 Ca 2.8302003 0.1316366 -0.4446285 0.1316366 2.6781994 -0.2567064 -0.2960911 -0.1709483 2.4330884 19 Ca 2.6021989 0.0000000 -0.0000000 -0.0000000 2.9062007 0.5134128 0.0000000 0.3418965 2.4330884 20 Ca 2.8302003 -0.1316366 0.4446285 -0.1316366 2.6781994 -0.2567064 0.2960911 -0.1709483 2.4330884 21 Pd 1.7983906 -0.2047517 -0.0000000 0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 22 Pd 1.7983906 0.2047517 -0.0000000 -0.2047517 1.7983906 -0.0000000 0.0000000 0.0000000 2.1560865 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 8 8 8 ] 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: 0.64, Number of G-points: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.683 ( 0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 0.000) 0.000 9.517 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 10.190 ( 0.000 0.000 0.000) 0.000 10.190 ( 0.000 0.000 0.000) 0.000 10.720 ( 0.000 0.000 0.000) 0.000 10.720 ( 0.000 0.000 0.000) 0.000 11.098 ( 0.000 0.000 0.000) 0.000 11.098 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 0.000) 0.000 12.074 ( 0.000 0.000 0.000) 0.000 12.390 ( 0.000 0.000 0.000) 0.000 12.390 ( 0.000 0.000 0.000) 0.000 12.438 ( 0.000 0.000 0.000) 0.000 13.090 ( 0.000 0.000 0.000) 0.000 14.167 ( 0.000 0.000 0.000) 0.000 15.133 ( 0.000 0.000 0.000) 0.000 15.415 ( 0.000 0.000 0.000) 0.000 15.415 ( 0.000 0.000 0.000) 0.000 16.327 ( 0.000 0.000 0.000) 0.000 16.538 ( 0.000 0.000 0.000) 0.000 16.538 ( 0.000 0.000 0.000) 0.000 16.718 ( 0.000 0.000 0.000) 0.000 16.718 ( 0.000 0.000 0.000) 0.000 17.023 ( 0.000 0.000 0.000) 0.000 17.023 ( 0.000 0.000 0.000) 0.000 17.319 ( 0.000 0.000 0.000) 0.000 17.747 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 12.912 7.454 24.233) 28.452 0.566 ( 14.532 8.390 26.546) 31.405 1.339 ( 37.507 21.655 56.017) 70.807 3.297 ( -2.728 -1.575 -4.316) 5.343 3.438 ( 6.446 3.721 4.307) 8.599 4.232 ( -3.762 -2.172 -3.502) 5.581 4.415 ( 6.439 3.718 0.507) 7.453 4.436 ( -2.559 -1.477 -1.276) 3.218 4.494 ( -13.929 -8.042 1.667) 16.170 4.624 ( 3.429 1.980 -0.580) 4.002 4.646 ( 2.957 1.707 -6.814) 7.622 4.926 ( 2.365 1.366 0.038) 2.731 4.950 ( 2.333 1.347 1.511) 3.089 5.104 ( 1.342 0.775 -2.612) 3.037 5.383 ( -3.874 -2.237 -5.313) 6.946 5.464 ( 0.228 0.132 12.055) 12.058 5.669 ( 8.293 4.788 -13.150) 16.267 5.727 ( 8.269 4.774 -0.664) 9.572 6.040 ( -0.231 -0.133 7.895) 7.900 6.348 ( -2.759 -1.593 -12.955) 13.341 6.389 ( -1.582 -0.914 4.688) 5.032 6.492 ( -7.093 -4.095 -0.802) 8.230 6.520 ( -3.571 -2.062 0.652) 4.174 7.093 ( -2.901 -1.675 -7.232) 7.970 7.187 ( -0.168 -0.097 17.880) 17.881 7.413 ( -1.969 -1.137 -1.461) 2.703 7.523 ( 4.069 2.349 -2.185) 5.181 7.661 ( -4.613 -2.664 -7.387) 9.108 7.759 ( 3.986 2.301 0.543) 4.634 7.905 ( 3.072 1.774 5.661) 6.681 8.247 ( 31.981 18.464 -57.030) 67.942 8.514 ( -5.119 -2.955 0.787) 5.963 8.606 ( 7.124 4.113 -4.861) 9.554 9.075 ( -7.220 -4.168 -13.161) 15.579 9.178 ( -1.630 -0.941 -8.816) 9.015 9.285 ( 0.121 0.070 -6.356) 6.358 9.483 ( 5.828 3.365 0.508) 6.748 9.491 ( -4.111 -2.374 12.146) 13.041 9.685 ( 3.485 2.012 12.233) 12.878 9.954 ( -4.098 -2.366 2.808) 5.502 10.157 ( -4.744 -2.739 1.866) 5.787 10.202 ( -0.956 -0.552 -4.933) 5.055 10.721 ( 2.759 1.593 -3.707) 4.888 10.770 ( 4.732 2.732 1.007) 5.556 11.124 ( 0.893 0.515 2.301) 2.521 11.144 ( 1.506 0.869 5.669) 5.930 11.288 ( 1.955 1.128 -2.211) 3.159 11.291 ( 0.128 0.074 1.979) 1.985 12.284 ( -5.721 -3.303 -1.412) 6.755 12.285 ( -6.692 -3.864 3.051) 8.308 12.546 ( 8.463 4.886 -3.030) 10.231 12.973 ( -33.561 -19.376 47.202) 61.073 13.147 ( 2.670 1.542 2.791) 4.159 14.107 ( -3.914 -2.260 -4.133) 6.124 15.293 ( -5.741 -3.315 17.483) 18.698 15.435 ( 2.707 1.563 -0.495) 3.164 16.181 ( -14.504 -8.374 24.591) 29.753 16.339 ( 0.529 0.306 0.939) 1.121 16.499 ( 0.386 0.223 -7.510) 7.523 16.539 ( 0.867 0.501 -1.419) 1.736 16.682 ( -1.105 -0.638 1.323) 1.838 17.021 ( 0.016 0.009 -0.420) 0.421 17.224 ( 8.904 5.141 13.557) 17.015 17.337 ( 1.185 0.684 2.106) 2.511 17.732 ( -0.256 -0.148 -2.298) 2.317 18.701 ( 5.619 3.244 -12.708) 14.268 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 17.650 10.190 24.088) 31.553 1.117 ( 14.451 8.343 24.744) 29.845 2.568 ( 31.335 18.092 46.744) 59.112 3.134 ( -7.114 -4.107 -5.813) 10.063 3.496 ( -10.352 -5.977 -0.568) 11.968 4.142 ( 6.317 3.647 -3.488) 8.085 4.378 ( -3.141 -1.813 3.903) 5.328 4.411 ( -3.199 -1.847 6.024) 7.066 4.550 ( 7.360 4.249 0.513) 8.514 4.597 ( 0.549 0.317 1.598) 1.719 4.751 ( 4.591 2.651 0.074) 5.302 4.934 ( 2.361 1.363 -3.267) 4.255 4.955 ( -3.414 -1.971 0.791) 4.021 5.116 ( 6.206 3.583 -8.004) 10.743 5.242 ( -3.482 -2.011 -6.856) 7.948 5.622 ( 0.817 0.471 13.497) 13.530 5.639 ( 9.162 5.290 -20.926) 23.448 5.864 ( 7.483 4.320 -1.953) 8.858 6.027 ( -10.342 -5.971 5.098) 12.985 6.113 ( -5.837 -3.370 -15.059) 16.499 6.340 ( -6.000 -3.464 -1.631) 7.117 6.441 ( -4.030 -2.327 1.591) 4.918 6.568 ( 11.389 6.576 8.094) 15.443 6.992 ( -1.481 -0.855 -4.597) 4.905 7.329 ( -2.749 -1.587 -11.457) 11.888 7.386 ( -1.524 -0.880 15.848) 15.946 7.473 ( -8.348 -4.820 4.101) 10.476 7.536 ( 2.611 1.507 -1.623) 3.424 7.875 ( 4.417 2.550 4.861) 7.045 8.003 ( 2.653 1.532 -3.543) 4.684 8.168 ( 9.399 5.426 -23.293) 25.697 8.436 ( -7.492 -4.326 10.295) 13.447 8.661 ( 4.009 2.314 -4.455) 6.425 8.787 ( -7.412 -4.280 -14.328) 16.690 9.056 ( -2.744 -1.584 -5.150) 6.047 9.208 ( 1.548 0.894 -9.360) 9.529 9.545 ( -6.010 -3.470 14.441) 16.022 9.603 ( 6.019 3.475 0.037) 6.951 9.839 ( 0.610 0.352 7.358) 7.392 9.894 ( 0.396 0.228 -7.054) 7.069 10.070 ( -7.198 -4.156 2.918) 8.809 10.104 ( -3.263 -1.884 -4.510) 5.877 10.752 ( 4.754 2.745 -2.317) 5.958 10.896 ( 6.303 3.639 2.385) 7.659 11.152 ( -1.018 -0.588 1.479) 1.889 11.278 ( 3.631 2.096 9.621) 10.495 11.295 ( 1.836 1.060 -2.961) 3.642 11.362 ( 3.692 2.132 5.865) 7.251 12.168 ( -4.558 -2.631 -2.934) 6.025 12.170 ( -4.469 -2.580 -5.153) 7.292 12.647 ( 8.514 4.915 -6.567) 11.822 12.893 ( -20.054 -11.578 25.025) 34.095 13.236 ( 5.073 2.929 0.674) 5.896 13.945 ( -6.656 -3.843 -7.042) 10.424 15.418 ( -0.781 -0.451 14.349) 14.377 15.508 ( 6.161 3.557 -0.940) 7.176 16.200 ( -8.163 -4.713 14.977) 17.696 16.347 ( -0.882 -0.509 -0.944) 1.389 16.430 ( 2.189 1.264 -6.348) 6.833 16.533 ( 1.140 0.658 -3.226) 3.484 16.722 ( 1.389 0.802 4.175) 4.473 17.009 ( -0.512 -0.296 -1.172) 1.313 17.373 ( 1.381 0.797 3.319) 3.682 17.599 ( 10.812 6.242 16.425) 20.631 17.687 ( -0.687 -0.397 -4.193) 4.267 18.633 ( 0.590 0.340 -9.644) 9.668 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 20.383 11.768 20.760) 31.384 1.637 ( 13.750 7.939 21.706) 26.894 2.749 ( -9.266 -5.350 -15.999) 19.247 3.071 ( -24.080 -13.902 -10.389) 29.682 3.658 ( 21.028 12.141 42.639) 49.068 4.372 ( 14.120 8.152 -2.336) 16.471 4.406 ( 2.025 1.169 2.742) 3.604 4.441 ( -3.783 -2.184 9.548) 10.500 4.661 ( 6.539 3.775 -5.247) 9.194 4.686 ( 5.041 2.910 1.893) 6.121 4.758 ( -1.407 -0.812 0.402) 1.673 4.854 ( -6.274 -3.622 -0.153) 7.246 5.015 ( 9.081 5.243 -2.944) 10.891 5.124 ( -4.177 -2.411 -1.103) 4.947 5.132 ( 3.516 2.030 -3.803) 5.563 5.515 ( 3.277 1.892 -22.392) 22.710 5.779 ( -1.927 -1.113 10.700) 10.929 5.801 ( -5.590 -3.228 -11.127) 12.864 5.846 ( -11.121 -6.421 5.523) 13.979 5.982 ( 3.961 2.287 -3.747) 5.912 6.252 ( 1.269 0.733 -6.007) 6.183 6.376 ( -6.494 -3.749 3.794) 8.404 6.920 ( 15.402 8.893 2.958) 18.029 6.924 ( -2.185 -1.262 -1.050) 2.733 7.105 ( -4.983 -2.877 -5.198) 7.754 7.425 ( -0.251 -0.145 -2.835) 2.850 7.469 ( -2.661 -1.536 8.569) 9.103 7.623 ( -2.720 -1.570 8.994) 9.527 7.903 ( -3.016 -1.742 -5.166) 6.231 8.004 ( 8.052 4.649 -7.101) 11.699 8.085 ( -1.297 -0.749 0.799) 1.698 8.476 ( -3.536 -2.042 -11.167) 11.890 8.525 ( -4.741 -2.737 9.461) 10.931 8.648 ( 0.611 0.353 -4.351) 4.408 8.980 ( -2.996 -1.730 2.107) 4.051 9.127 ( 2.164 1.249 -12.020) 12.277 9.612 ( -4.648 -2.684 14.876) 15.814 9.683 ( 4.590 2.650 -2.049) 5.682 9.815 ( 2.604 1.503 -12.339) 12.700 9.851 ( -4.843 -2.796 1.693) 5.843 10.003 ( -4.161 -2.402 4.572) 6.632 10.017 ( -0.737 -0.426 -3.227) 3.337 10.839 ( 5.668 3.272 0.371) 6.555 11.004 ( 1.814 1.047 -0.021) 2.094 11.144 ( -0.442 -0.255 3.040) 3.083 11.278 ( -0.209 -0.120 -3.030) 3.040 11.473 ( 3.390 1.957 12.527) 13.125 11.533 ( 7.436 4.293 4.114) 9.521 12.021 ( -4.995 -2.884 -5.120) 7.712 12.046 ( -3.444 -1.988 -5.956) 7.161 12.709 ( 8.503 4.909 -9.350) 13.558 12.816 ( -13.904 -8.027 16.112) 22.745 13.353 ( 5.889 3.400 2.928) 7.403 13.729 ( -7.509 -4.335 -7.678) 11.581 15.564 ( -0.770 -0.445 12.971) 13.001 15.613 ( 7.458 4.306 -3.933) 9.467 16.219 ( -6.237 -3.601 11.579) 13.636 16.289 ( 0.199 0.115 -6.160) 6.164 16.437 ( 1.330 0.768 0.208) 1.550 16.506 ( 0.926 0.535 -4.662) 4.783 16.809 ( 2.523 1.457 4.413) 5.288 16.972 ( -1.559 -0.900 -2.313) 2.931 17.444 ( 1.676 0.967 4.425) 4.829 17.616 ( -1.230 -0.710 -5.241) 5.430 17.969 ( 9.397 5.425 15.785) 19.154 18.498 ( -2.924 -1.688 -10.921) 11.431 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -1.337 -0.772 -5.921) 6.119 2.013 ( 1.337 0.772 5.921) 6.119 2.573 ( -12.489 -7.211 -2.914) 14.713 2.573 ( 12.489 7.211 2.914) 14.713 4.308 ( -7.184 -4.147 -23.387) 24.815 4.308 ( 7.184 4.147 23.387) 24.815 4.459 ( 3.027 1.748 -4.247) 5.501 4.459 ( -3.027 -1.748 4.247) 5.501 4.700 ( 5.428 3.134 -5.217) 8.155 4.700 ( -5.428 -3.134 5.217) 8.155 4.804 ( -2.650 -1.530 1.622) 3.463 4.804 ( 2.650 1.530 -1.622) 3.463 5.080 ( 4.417 2.550 -6.200) 8.028 5.080 ( -4.417 -2.550 6.200) 8.028 5.269 ( -4.918 -2.840 -14.547) 15.616 5.269 ( 4.918 2.840 14.547) 15.616 5.680 ( 4.900 2.829 -5.930) 8.197 5.680 ( -4.900 -2.829 5.930) 8.197 5.943 ( -0.842 -0.486 -8.576) 8.631 5.943 ( 0.842 0.486 8.576) 8.631 6.284 ( -8.530 -4.925 5.281) 11.176 6.284 ( 8.530 4.925 -5.281) 11.176 6.917 ( 0.050 0.029 -4.894) 4.894 6.917 ( -0.050 -0.029 4.894) 4.894 7.302 ( -8.673 -5.007 -7.810) 12.699 7.302 ( 8.673 5.007 7.810) 12.699 7.545 ( -2.013 -1.162 -6.708) 7.099 7.545 ( 2.013 1.162 6.708) 7.099 7.931 ( 3.636 2.099 -15.662) 16.214 7.931 ( -3.636 -2.099 15.662) 16.214 8.228 ( -0.641 -0.370 -18.228) 18.243 8.228 ( 0.641 0.370 18.228) 18.243 8.604 ( 2.068 1.194 -8.054) 8.400 8.604 ( -2.068 -1.194 8.054) 8.400 9.019 ( 1.214 0.701 -10.788) 10.879 9.019 ( -1.214 -0.701 10.788) 10.879 9.709 ( 3.658 2.112 -15.341) 15.912 9.709 ( -3.658 -2.112 15.341) 15.912 9.758 ( -5.491 -3.170 0.694) 6.379 9.758 ( 5.491 3.170 -0.694) 6.379 9.998 ( 1.946 1.124 -3.421) 4.093 9.998 ( -1.946 -1.124 3.421) 4.093 10.949 ( -4.668 -2.695 -1.716) 5.657 10.949 ( 4.668 2.695 1.716) 5.657 11.217 ( -2.077 -1.199 -3.995) 4.660 11.217 ( 2.077 1.199 3.995) 4.660 11.627 ( 3.442 1.987 -10.148) 10.898 11.627 ( -3.442 -1.987 10.148) 10.898 11.940 ( 1.727 0.997 -5.947) 6.272 11.940 ( -1.727 -0.997 5.947) 6.272 12.756 ( 10.093 5.827 -11.738) 16.542 12.756 ( -10.093 -5.827 11.738) 16.542 13.519 ( -6.902 -3.985 -5.963) 9.954 13.519 ( 6.902 3.985 5.963) 9.954 15.651 ( 4.315 2.491 -9.368) 10.611 15.651 ( -4.315 -2.491 9.368) 10.611 16.240 ( 3.591 2.074 -8.474) 9.434 16.240 ( -3.591 -2.074 8.474) 9.434 16.469 ( 0.256 0.148 -3.589) 3.601 16.469 ( -0.256 -0.148 3.589) 3.601 16.901 ( -2.483 -1.434 -3.571) 4.580 16.901 ( 2.483 1.434 3.571) 4.580 17.530 ( -1.628 -0.940 -5.233) 5.561 17.530 ( 1.628 0.940 5.233) 5.561 18.278 ( -6.393 -3.691 -13.443) 15.337 18.278 ( 6.393 3.691 13.443) 15.337 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 -0.375 34.741) 34.744 1.067 ( -0.000 14.277 36.251) 38.961 1.993 ( -0.000 28.732 66.024) 72.005 3.311 ( -0.000 0.454 -2.815) 2.852 3.438 ( -0.000 3.744 6.041) 7.107 4.240 ( -0.000 -0.396 -6.066) 6.079 4.415 ( -0.000 3.122 -3.879) 4.979 4.456 ( -0.000 6.979 4.085) 8.087 4.464 ( 0.000 -3.512 -4.403) 5.633 4.594 ( 0.000 -17.289 8.157) 19.116 4.661 ( -0.000 4.725 1.852) 5.075 4.837 ( -0.000 -0.001 -6.788) 6.788 4.964 ( 0.000 -4.816 -3.829) 6.153 5.080 ( -0.000 9.641 -2.348) 9.923 5.430 ( -0.000 5.110 -2.985) 5.918 5.451 ( -0.000 6.802 -13.786) 15.373 5.528 ( -0.000 6.586 -4.704) 8.094 5.738 ( -0.000 9.839 0.015) 9.839 6.083 ( 0.000 -13.417 13.358) 18.933 6.198 ( -0.000 -1.494 -13.355) 13.438 6.445 ( 0.000 -7.119 7.110) 10.061 6.501 ( 0.000 -6.064 0.754) 6.111 6.526 ( 0.000 -3.903 1.499) 4.181 7.159 ( -0.000 0.429 -12.206) 12.214 7.196 ( -0.000 7.104 -8.558) 11.122 7.397 ( 0.000 -3.088 15.632) 15.934 7.465 ( 0.000 1.738 6.143) 6.384 7.641 ( -0.000 4.464 -13.205) 13.939 7.770 ( -0.000 20.142 -11.811) 23.350 7.814 ( 0.000 -2.165 0.288) 2.184 7.978 ( -0.000 8.845 2.589) 9.216 8.561 ( 0.000 -4.241 4.604) 6.260 8.608 ( 0.000 -2.687 5.968) 6.545 8.950 ( -0.000 -6.491 -17.673) 18.828 9.018 ( 0.000 -5.386 -6.140) 8.168 9.208 ( -0.000 9.402 -10.947) 14.431 9.513 ( 0.000 -3.792 7.184) 8.123 9.626 ( -0.000 2.912 6.431) 7.059 9.839 ( 0.000 -7.625 18.401) 19.919 9.936 ( -0.000 3.005 -10.132) 10.568 10.106 ( 0.000 -6.820 -0.631) 6.850 10.252 ( -0.000 3.551 0.688) 3.617 10.658 ( -0.000 -0.367 -2.927) 2.950 10.779 ( -0.000 7.474 0.609) 7.499 11.158 ( 0.000 -0.769 5.670) 5.722 11.168 ( -0.000 -0.249 -3.015) 3.025 11.282 ( 0.000 1.424 6.366) 6.524 11.345 ( -0.000 6.581 1.029) 6.661 12.225 ( 0.000 -7.520 -4.155) 8.592 12.308 ( 0.000 -4.793 -2.372) 5.348 12.470 ( -0.000 7.496 -6.816) 10.131 13.136 ( -0.000 3.696 1.458) 3.973 13.336 ( 0.000 -26.899 14.559) 30.586 14.042 ( 0.000 -3.892 -7.734) 8.658 15.381 ( 0.000 -3.766 5.967) 7.056 15.511 ( -0.000 6.296 3.642) 7.274 16.228 ( 0.000 -20.655 5.937) 21.492 16.355 ( 0.000 0.472 1.991) 2.046 16.487 ( -0.000 3.828 -6.325) 7.393 16.637 ( 0.000 -0.536 5.600) 5.625 16.730 ( -0.000 1.386 0.962) 1.687 17.117 ( 0.000 -4.129 8.955) 9.861 17.305 ( 0.000 4.802 16.276) 16.970 17.363 ( 0.000 0.956 3.169) 3.310 17.702 ( -0.000 1.081 -3.558) 3.719 18.571 ( -0.000 6.507 -8.701) 10.865 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 8.019 2.342 31.407) 32.499 1.542 ( -3.245 14.907 34.610) 37.824 2.961 ( 0.238 17.066 34.004) 38.046 3.236 ( 1.103 4.304 19.612) 20.109 3.596 ( -2.420 -0.204 4.288) 4.928 4.051 ( -2.266 0.965 -10.377) 10.665 4.394 ( 3.182 -2.260 -3.249) 5.078 4.420 ( 2.553 0.028 -1.648) 3.039 4.527 ( -0.263 0.383 -0.134) 0.483 4.589 ( 0.163 -8.680 7.953) 11.774 4.721 ( 4.764 6.400 1.940) 8.211 4.842 ( 2.013 -4.245 -5.864) 7.514 4.903 ( 11.411 1.470 -7.379) 13.668 5.089 ( -8.102 6.122 -0.620) 10.173 5.314 ( -9.923 7.899 -2.237) 12.879 5.365 ( 3.652 11.373 -19.855) 23.171 5.692 ( 10.113 0.813 5.823) 11.698 5.831 ( 2.347 6.419 1.506) 6.998 6.003 ( -5.820 -2.945 -10.893) 12.697 6.146 ( -1.728 -8.829 7.975) 12.022 6.398 ( -8.189 -5.759 -0.343) 10.017 6.430 ( -0.389 -4.443 3.349) 5.577 6.574 ( 4.628 -2.223 8.464) 9.900 6.995 ( -3.736 2.174 -4.025) 5.906 7.190 ( 2.447 0.045 -11.843) 12.094 7.422 ( -1.322 0.505 -4.226) 4.457 7.585 ( 0.965 -5.649 3.001) 6.469 7.611 ( 7.663 -0.594 -5.412) 9.400 7.697 ( -4.507 3.473 11.263) 12.619 7.927 ( 6.968 6.268 -10.694) 14.220 8.059 ( 1.135 9.230 0.469) 9.311 8.566 ( -2.758 -5.822 1.861) 6.705 8.652 ( -1.155 -4.553 6.407) 7.944 8.666 ( -3.432 -5.597 -11.166) 12.953 8.951 ( 3.406 -4.941 -4.501) 7.501 9.160 ( -2.363 9.023 -7.788) 12.151 9.563 ( 2.247 -3.596 3.631) 5.583 9.678 ( -0.904 -0.517 0.590) 1.196 9.824 ( -3.023 5.166 -9.161) 10.944 9.922 ( 1.773 -9.171 7.248) 11.823 10.052 ( -4.840 -5.661 4.861) 8.894 10.244 ( -6.298 3.663 1.706) 7.483 10.669 ( 4.853 0.112 -0.859) 4.929 10.893 ( 4.017 7.755 2.466) 9.075 11.117 ( 2.628 -3.668 -4.777) 6.571 11.246 ( 1.916 2.215 4.928) 5.732 11.389 ( -0.051 3.163 7.417) 8.063 11.431 ( 1.978 7.913 3.356) 8.820 12.107 ( -1.912 -6.879 -4.294) 8.332 12.187 ( -5.368 -3.069 -4.497) 7.646 12.491 ( 6.824 4.957 -8.634) 12.070 13.182 ( -6.428 -11.875 9.851) 16.714 13.234 ( -0.980 -0.253 2.202) 2.424 13.884 ( -3.275 -4.473 -9.752) 11.217 15.447 ( 3.081 -0.064 3.904) 4.974 15.606 ( -1.188 7.200 6.101) 9.512 16.175 ( 3.671 -11.987 1.857) 12.673 16.393 ( 0.954 0.326 2.860) 3.032 16.444 ( -0.830 4.418 -5.368) 7.001 16.613 ( -10.787 1.579 4.855) 11.934 16.775 ( 0.882 2.347 4.675) 5.305 17.097 ( -7.960 -2.242 6.491) 10.513 17.410 ( 0.418 1.137 4.263) 4.432 17.577 ( 7.072 -2.793 2.144) 7.900 17.737 ( 4.472 7.951 9.581) 13.229 18.520 ( 0.683 1.074 -8.302) 8.399 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 12.095 5.612 26.043) 29.258 2.007 ( -0.870 15.934 31.089) 34.946 2.754 ( -19.238 -3.177 -9.577) 21.724 3.218 ( -27.751 -10.446 -11.247) 31.713 4.025 ( 10.735 10.486 41.807) 44.419 4.214 ( 14.638 7.199 0.610) 16.324 4.384 ( 3.654 -0.301 -3.163) 4.842 4.467 ( 4.105 -3.448 1.233) 5.501 4.567 ( 2.719 -0.378 -2.406) 3.650 4.599 ( 8.692 0.210 -2.340) 9.004 4.746 ( 1.625 -5.953 0.846) 6.228 4.932 ( 5.575 11.345 -2.533) 12.892 4.955 ( -9.090 2.889 -0.470) 9.550 5.011 ( 9.691 1.860 -1.374) 9.963 5.249 ( -8.844 5.718 1.863) 10.695 5.285 ( 1.953 7.932 -15.814) 17.799 5.726 ( -4.997 -1.454 -10.174) 11.427 5.906 ( 0.747 -0.468 1.736) 1.947 5.928 ( 2.139 2.683 8.219) 8.906 6.036 ( -11.093 -7.361 4.987) 14.217 6.244 ( -6.445 -3.183 -1.861) 7.425 6.446 ( -1.819 -5.947 7.372) 9.645 6.779 ( 10.810 -0.993 5.567) 12.200 6.943 ( -1.172 -0.154 -3.446) 3.643 7.100 ( 1.572 2.650 -3.093) 4.366 7.346 ( 1.409 0.903 -8.385) 8.551 7.543 ( -1.003 -4.660 0.375) 4.781 7.641 ( 3.635 -2.323 -3.153) 5.343 7.801 ( -1.611 3.689 -6.261) 7.443 7.906 ( 4.116 -0.944 6.104) 7.423 8.197 ( 3.576 6.602 5.742) 9.452 8.296 ( -3.704 -2.722 -21.824) 22.303 8.598 ( -1.855 -5.026 -1.232) 5.497 8.681 ( -2.314 -5.034 7.861) 9.617 8.945 ( 3.898 -1.330 -0.564) 4.157 9.112 ( -4.829 2.208 1.226) 5.450 9.579 ( 3.230 0.946 -11.194) 11.689 9.611 ( 3.683 -2.814 -4.510) 6.467 9.763 ( -3.147 -1.525 2.571) 4.340 9.954 ( -0.788 -3.707 3.387) 5.082 9.996 ( -5.714 -0.349 5.881) 8.207 10.202 ( -8.663 5.117 3.153) 10.544 10.759 ( 7.629 -0.823 1.697) 7.858 10.983 ( 1.054 -2.125 -1.325) 2.717 11.119 ( 5.563 1.842 -0.182) 5.863 11.299 ( -3.265 4.734 0.331) 5.760 11.497 ( 3.901 3.759 0.137) 5.419 11.597 ( 4.175 5.227 9.105) 11.298 11.978 ( -2.899 -5.880 -4.130) 7.748 12.041 ( -5.030 -2.430 -3.347) 6.512 12.519 ( 7.507 3.683 -9.705) 12.811 13.046 ( -9.983 -11.524 8.193) 17.309 13.345 ( 5.247 5.395 3.163) 8.164 13.685 ( -4.787 -3.852 -9.289) 11.138 15.526 ( 3.578 2.288 -0.745) 4.312 15.719 ( -1.039 3.177 8.359) 9.003 16.157 ( 3.630 -3.870 -3.307) 6.253 16.422 ( -1.723 1.112 0.626) 2.144 16.443 ( 0.564 0.026 2.594) 2.654 16.518 ( -10.162 2.378 2.582) 10.751 16.873 ( 0.638 3.155 6.445) 7.204 17.033 ( -7.202 -1.793 3.102) 8.044 17.482 ( 1.532 0.881 4.668) 4.992 17.554 ( 0.322 -1.738 -4.727) 5.047 18.061 ( 9.202 5.595 13.937) 17.613 18.406 ( -3.072 -1.096 -9.157) 9.721 ======================= Grid point 13 (9/65) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -8.062 1.799 2.845) 8.737 2.268 ( -22.483 3.882 9.183) 24.595 2.535 ( 5.714 3.339 3.529) 7.500 2.724 ( -10.361 1.484 6.047) 12.088 4.159 ( -11.195 -8.079 -14.490) 20.014 4.287 ( 3.905 -8.027 -7.822) 11.869 4.488 ( -1.781 -2.308 -0.944) 3.064 4.515 ( 6.336 3.476 2.608) 7.682 4.602 ( 6.364 3.513 3.603) 8.113 4.711 ( 2.017 -2.377 -5.993) 6.755 4.781 ( 3.369 -0.155 7.780) 8.479 4.864 ( -6.438 0.849 1.479) 6.660 5.019 ( 3.182 9.210 -2.575) 10.079 5.147 ( 1.021 3.654 -9.886) 10.589 5.205 ( -4.004 1.954 3.527) 5.683 5.382 ( 10.921 8.225 18.394) 22.918 5.611 ( -0.738 7.059 -4.964) 8.661 5.815 ( -8.569 -1.686 5.042) 10.085 5.904 ( -4.979 -5.921 -2.738) 8.207 6.074 ( -3.351 -1.949 8.600) 9.433 6.196 ( 3.916 2.504 1.065) 4.769 6.443 ( -7.266 -6.740 11.696) 15.330 6.844 ( 1.627 -3.671 -2.427) 4.692 6.944 ( 3.880 -1.672 6.098) 7.419 7.233 ( 8.197 3.889 -5.503) 10.611 7.287 ( 1.167 3.373 -5.547) 6.596 7.456 ( -0.550 -4.535 -8.362) 9.528 7.586 ( -3.318 -4.209 2.255) 5.815 7.759 ( 4.608 3.622 -5.111) 7.776 7.999 ( 1.567 3.382 -17.367) 17.762 8.104 ( 3.524 -5.101 11.256) 12.851 8.371 ( 5.676 3.893 2.999) 7.508 8.483 ( -2.400 0.921 -7.387) 7.821 8.682 ( -1.768 -4.720 6.141) 7.944 8.947 ( -1.441 -1.155 -0.904) 2.056 9.166 ( 0.134 -1.817 13.533) 13.655 9.451 ( 5.106 3.119 -20.109) 20.981 9.656 ( 6.848 -1.806 -0.468) 7.098 9.744 ( -1.065 -5.232 2.428) 5.865 9.914 ( -5.934 -3.661 7.985) 10.601 10.045 ( -1.956 9.184 1.359) 9.487 10.159 ( -9.393 4.164 4.330) 11.149 10.882 ( 7.166 -2.997 1.251) 7.868 10.915 ( 1.115 -6.782 -1.309) 6.997 11.204 ( -0.197 4.473 -2.839) 5.302 11.273 ( -2.790 3.567 1.487) 4.767 11.492 ( 1.240 1.160 -10.691) 10.825 11.768 ( -6.911 -2.731 3.916) 8.400 11.850 ( 6.013 1.969 -1.547) 6.513 12.005 ( -0.119 -1.226 4.836) 4.990 12.529 ( 7.379 3.245 -11.573) 14.104 12.935 ( -7.801 -7.415 6.798) 12.730 13.504 ( -4.753 -2.471 -6.468) 8.398 13.518 ( 7.348 4.764 5.057) 10.113 15.532 ( 0.817 1.740 -6.982) 7.242 15.789 ( -3.635 -2.564 8.344) 9.456 16.129 ( 1.663 2.560 -7.995) 8.558 16.386 ( -8.155 0.933 2.981) 8.733 16.435 ( 0.973 -1.025 0.741) 1.596 16.525 ( -0.629 1.528 4.744) 5.023 16.936 ( -5.929 -1.733 0.260) 6.182 16.982 ( -1.917 3.402 7.244) 8.229 17.484 ( -0.837 -1.128 -4.451) 4.667 17.568 ( 1.943 0.137 4.887) 5.261 18.181 ( -4.408 -3.553 -12.050) 13.313 18.376 ( 4.413 4.254 11.790) 13.288 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -24.446 -3.716 -14.039) 28.434 1.802 ( -35.422 -3.845 -4.717) 35.941 2.837 ( 12.767 4.383 14.955) 20.146 3.105 ( 10.522 17.254 18.658) 27.505 3.498 ( -32.195 -12.809 -30.185) 45.953 4.195 ( 8.717 -8.930 -9.361) 15.600 4.389 ( -2.947 -1.667 -10.188) 10.736 4.482 ( -7.421 -6.570 -3.590) 10.542 4.657 ( 2.374 0.843 -2.763) 3.739 4.682 ( -1.114 -3.983 -0.164) 4.139 4.784 ( -6.134 -0.552 2.264) 6.562 4.911 ( 1.770 9.163 4.303) 10.277 5.036 ( -1.428 -1.255 -5.137) 5.478 5.165 ( 2.392 6.607 5.546) 8.951 5.222 ( -2.156 -0.081 4.011) 4.555 5.685 ( 6.677 6.741 -2.615) 9.842 5.727 ( -5.511 -5.458 -1.309) 7.866 5.763 ( 4.388 6.171 12.558) 14.665 5.900 ( 1.810 2.209 14.314) 14.596 6.066 ( -2.150 -1.834 3.591) 4.570 6.295 ( 2.823 2.924 0.463) 4.091 6.402 ( -9.734 -5.454 10.227) 15.136 6.817 ( 0.610 -9.264 -1.209) 9.363 7.042 ( -8.835 -1.996 -8.886) 12.688 7.132 ( 9.126 1.386 10.233) 13.781 7.284 ( 3.431 0.456 -9.054) 9.693 7.431 ( 2.403 9.437 -7.089) 12.045 7.567 ( 0.750 -4.664 2.769) 5.476 7.811 ( 4.794 -2.169 -6.483) 8.349 7.921 ( 7.306 5.587 -4.458) 10.221 8.231 ( 4.644 -4.654 -9.810) 11.810 8.348 ( -0.666 3.041 9.648) 10.138 8.593 ( 4.674 3.750 7.889) 9.907 8.722 ( 0.618 0.400 6.675) 6.716 8.949 ( 2.136 -5.163 6.461) 8.542 9.308 ( -3.105 2.352 11.809) 12.435 9.334 ( 8.130 2.031 -19.165) 20.917 9.681 ( 0.337 -8.152 1.833) 8.362 9.764 ( 6.933 -0.890 0.040) 6.990 9.918 ( -2.104 -0.809 3.474) 4.141 10.075 ( -8.830 7.537 2.845) 11.953 10.132 ( -4.244 6.205 3.099) 8.132 10.812 ( 0.958 -9.037 -2.543) 9.436 11.007 ( 4.088 -1.294 3.369) 5.453 11.119 ( -4.698 3.403 -5.843) 8.234 11.305 ( -0.821 1.883 -0.773) 2.195 11.353 ( -1.292 -4.712 -8.696) 9.975 11.577 ( -9.014 1.739 -7.106) 11.609 12.016 ( 5.948 -1.704 6.147) 8.722 12.089 ( 2.741 2.253 5.670) 6.689 12.504 ( 8.155 3.478 -16.482) 18.715 12.862 ( -6.798 -4.897 5.668) 10.115 13.376 ( -4.471 -1.198 -2.761) 5.390 13.723 ( 8.851 3.839 5.383) 11.048 15.427 ( -1.945 -0.406 -10.234) 10.426 15.752 ( -9.038 -3.339 4.669) 10.707 16.056 ( 0.930 0.472 -8.894) 8.955 16.362 ( -1.608 6.646 -1.809) 7.073 16.459 ( 0.083 -4.137 5.993) 7.283 16.576 ( -1.188 1.027 4.332) 4.608 16.824 ( -6.187 -1.567 -1.931) 6.668 17.064 ( -3.276 3.642 7.622) 9.061 17.416 ( -1.510 -0.664 -3.255) 3.649 17.636 ( 1.919 -2.516 2.895) 4.289 17.903 ( -9.915 -2.787 -12.896) 16.504 18.578 ( 3.870 1.848 8.784) 9.774 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -25.945 -3.616 -12.302) 28.940 1.310 ( -36.061 1.412 5.837) 36.557 2.498 ( -44.838 -13.179 -32.873) 57.138 3.147 ( 8.635 1.810 8.077) 11.962 3.527 ( 3.590 13.061 10.545) 17.166 4.148 ( -0.562 -3.087 -8.859) 9.398 4.205 ( 12.981 -7.947 -5.656) 16.238 4.369 ( -4.213 -0.004 -0.869) 4.302 4.577 ( -4.231 -4.181 -0.897) 6.016 4.589 ( -5.710 -1.461 -1.944) 6.206 4.806 ( -1.180 3.479 2.528) 4.460 4.950 ( -2.665 -2.319 -0.516) 3.570 5.026 ( -0.615 7.354 0.844) 7.428 5.197 ( -2.717 -2.365 -0.053) 3.603 5.321 ( 2.061 4.612 5.827) 7.712 5.574 ( -6.793 -2.084 -1.070) 7.185 5.826 ( 6.924 -0.502 0.940) 7.006 5.939 ( 0.282 5.067 3.782) 6.329 5.969 ( -6.360 -2.495 5.840) 8.988 6.222 ( 6.524 3.574 12.696) 14.715 6.338 ( 5.047 -1.301 -1.800) 5.514 6.347 ( -2.412 -2.191 2.532) 4.126 6.574 ( -12.458 -7.046 -6.228) 15.609 6.995 ( 5.606 -1.903 0.412) 5.935 7.146 ( 1.734 -1.305 -13.383) 13.558 7.446 ( -2.480 13.586 -5.121) 14.729 7.466 ( 7.405 1.472 16.150) 17.828 7.594 ( 0.494 -1.185 5.010) 5.172 7.750 ( 2.994 -2.666 -7.033) 8.095 7.962 ( 1.091 -4.975 -9.965) 11.191 8.196 ( 13.350 -0.224 -2.856) 13.654 8.502 ( -3.216 8.720 6.820) 11.528 8.777 ( 6.334 -5.409 14.872) 17.045 8.888 ( 5.163 3.914 11.786) 13.449 9.055 ( 5.508 -3.611 7.599) 10.056 9.246 ( 5.765 0.082 -13.560) 14.735 9.399 ( -3.494 7.959 4.956) 10.005 9.643 ( -1.934 -11.779 7.022) 13.849 9.796 ( -0.796 -0.140 -6.916) 6.963 9.931 ( 5.975 -2.091 0.786) 6.379 10.025 ( -8.561 5.011 1.623) 10.052 10.186 ( -0.836 7.741 1.144) 7.870 10.741 ( 1.935 -7.432 -2.067) 7.953 10.960 ( -8.325 2.664 -2.348) 9.051 11.116 ( 2.411 -1.810 0.352) 3.035 11.202 ( -1.000 -0.415 -6.249) 6.342 11.263 ( -1.447 -3.441 -3.774) 5.308 11.449 ( -7.485 3.996 -0.293) 8.490 12.117 ( 6.084 -1.018 0.634) 6.201 12.191 ( 0.632 -1.084 3.583) 3.796 12.445 ( 10.171 4.519 -19.621) 22.558 12.784 ( -7.942 -3.041 3.207) 9.089 13.290 ( -5.095 -0.613 -0.385) 5.146 13.922 ( 8.934 2.250 3.572) 9.881 15.273 ( -2.745 -1.048 -9.102) 9.564 15.628 ( -10.409 -0.836 1.423) 10.539 15.985 ( 2.657 -1.682 -7.091) 7.757 16.366 ( -1.087 2.814 -1.515) 3.375 16.512 ( 1.045 -0.647 5.048) 5.196 16.603 ( -1.991 0.628 3.568) 4.134 16.713 ( -4.526 -0.463 -3.059) 5.483 17.118 ( -5.597 3.596 7.826) 10.272 17.362 ( -1.914 -0.315 -1.748) 2.611 17.502 ( -8.587 -7.913 -12.339) 16.988 17.738 ( -1.970 1.533 0.996) 2.687 18.708 ( 2.541 0.375 5.430) 6.007 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -26.283 0.000 0.000) 26.283 0.935 ( -34.132 0.000 0.000) 34.132 1.488 ( -54.436 0.000 0.000) 54.436 3.282 ( 4.737 -0.000 -0.000) 4.737 3.527 ( -11.185 0.000 0.000) 11.185 4.229 ( 7.863 -0.000 -0.000) 7.863 4.327 ( 13.170 -0.000 -0.000) 13.170 4.347 ( 5.787 -0.000 -0.000) 5.787 4.491 ( -5.249 0.000 0.000) 5.249 4.536 ( 1.809 -0.000 -0.000) 1.809 4.788 ( -5.300 0.000 0.000) 5.300 4.922 ( -0.699 0.000 0.000) 0.699 5.040 ( -2.880 0.000 0.000) 2.880 5.116 ( -5.082 0.000 0.000) 5.082 5.401 ( 0.988 -0.000 -0.000) 0.988 5.465 ( -6.934 0.000 0.000) 6.934 5.830 ( -6.257 0.000 0.000) 6.257 5.859 ( -10.551 0.000 0.000) 10.551 5.999 ( 0.305 -0.000 -0.000) 0.305 6.333 ( 0.378 -0.000 -0.000) 0.378 6.385 ( 1.443 -0.000 -0.000) 1.443 6.410 ( 7.504 -0.000 -0.000) 7.504 6.465 ( 6.302 -0.000 -0.000) 6.302 7.051 ( 0.188 -0.000 -0.000) 0.188 7.090 ( 7.770 -0.000 -0.000) 7.770 7.461 ( -1.304 0.000 0.000) 1.304 7.530 ( -5.300 0.000 0.000) 5.300 7.713 ( 1.572 -0.000 -0.000) 1.572 7.763 ( 3.634 -0.000 -0.000) 3.634 7.828 ( 1.042 -0.000 -0.000) 1.042 8.375 ( 12.134 -0.000 -0.000) 12.134 8.542 ( -0.374 0.000 0.000) 0.374 8.970 ( 4.614 -0.000 -0.000) 4.614 9.135 ( 10.073 -0.000 -0.000) 10.073 9.169 ( 6.069 -0.000 -0.000) 6.069 9.194 ( 4.126 -0.000 -0.000) 4.126 9.456 ( -2.434 0.000 0.000) 2.434 9.609 ( -3.573 0.000 0.000) 3.573 9.648 ( -6.274 0.000 0.000) 6.274 9.928 ( -8.513 0.000 0.000) 8.513 10.044 ( 9.036 -0.000 -0.000) 9.036 10.238 ( 2.092 -0.000 -0.000) 2.092 10.712 ( 1.303 -0.000 -0.000) 1.303 10.846 ( -7.940 0.000 0.000) 7.940 11.097 ( -0.065 0.000 0.000) 0.065 11.155 ( -3.527 0.000 0.000) 3.527 11.238 ( 3.251 -0.000 -0.000) 3.251 11.380 ( -6.263 0.000 0.000) 6.263 12.122 ( -2.599 0.000 0.000) 2.599 12.210 ( 5.849 -0.000 -0.000) 5.849 12.475 ( 8.659 -0.000 -0.000) 8.659 12.670 ( -9.458 0.000 0.000) 9.458 13.209 ( -6.157 0.000 0.000) 6.157 14.064 ( 7.161 -0.000 -0.000) 7.161 15.167 ( -2.614 0.000 0.000) 2.614 15.513 ( -7.268 0.000 0.000) 7.268 15.961 ( 2.671 -0.000 -0.000) 2.671 16.348 ( -1.358 0.000 0.000) 1.358 16.552 ( -0.212 0.000 0.000) 0.212 16.617 ( -4.692 0.000 0.000) 4.692 16.647 ( 2.738 -0.000 -0.000) 2.738 17.135 ( -6.170 0.000 0.000) 6.170 17.192 ( -11.026 0.000 0.000) 11.026 17.339 ( -1.381 0.000 0.000) 1.381 17.744 ( -0.023 0.000 0.000) 0.023 18.776 ( 2.069 -0.000 -0.000) 2.069 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 3.465 31.114) 31.306 2.036 ( 0.000 10.562 31.278) 33.013 3.230 ( -0.000 -0.995 -3.877) 4.003 3.687 ( -0.000 9.234 10.092) 13.679 3.801 ( 0.000 18.428 52.816) 55.939 3.890 ( -0.000 -2.675 -22.371) 22.531 4.281 ( 0.000 -6.661 -2.309) 7.050 4.375 ( -0.000 3.760 -0.938) 3.875 4.499 ( 0.000 -2.681 -6.213) 6.767 4.540 ( 0.000 -6.850 -1.073) 6.934 4.650 ( 0.000 -7.715 -8.703) 11.630 4.792 ( 0.000 1.845 8.590) 8.785 4.884 ( -0.000 14.876 -1.320) 14.934 5.215 ( -0.000 3.988 3.091) 5.046 5.232 ( -0.000 11.231 -14.695) 18.495 5.476 ( -0.000 6.391 -1.797) 6.639 5.638 ( 0.000 0.708 6.185) 6.225 5.855 ( -0.000 3.685 -1.133) 3.855 5.963 ( -0.000 5.745 -7.147) 9.170 6.156 ( 0.000 -11.995 8.014) 14.426 6.420 ( 0.000 -5.302 -1.960) 5.653 6.485 ( 0.000 -3.080 10.171) 10.628 6.589 ( 0.000 -7.700 9.431) 12.175 6.984 ( 0.000 -2.383 -3.334) 4.098 7.077 ( -0.000 6.342 -8.197) 10.364 7.272 ( 0.000 -7.586 -14.593) 16.448 7.480 ( -0.000 2.736 1.642) 3.191 7.719 ( 0.000 -4.384 7.415) 8.614 7.749 ( -0.000 4.395 -9.908) 10.839 7.888 ( 0.000 2.090 5.823) 6.187 8.094 ( -0.000 9.453 -3.067) 9.938 8.361 ( -0.000 -7.051 -22.343) 23.429 8.666 ( 0.000 -5.253 -2.003) 5.622 8.683 ( 0.000 -6.893 10.169) 12.285 8.880 ( 0.000 -0.798 2.493) 2.618 9.192 ( -0.000 4.674 -0.089) 4.675 9.553 ( 0.000 -4.511 2.323) 5.074 9.559 ( -0.000 0.703 -18.115) 18.129 9.869 ( 0.000 -10.071 4.351) 10.971 9.892 ( -0.000 9.936 1.351) 10.027 10.126 ( 0.000 -7.754 7.076) 10.498 10.324 ( 0.000 0.412 2.911) 2.940 10.639 ( -0.000 1.651 0.578) 1.749 10.975 ( -0.000 8.868 4.687) 10.031 10.992 ( 0.000 -3.469 -7.495) 8.258 11.341 ( 0.000 3.142 8.557) 9.116 11.467 ( -0.000 8.280 -3.669) 9.057 11.509 ( -0.000 3.525 6.485) 7.382 12.024 ( 0.000 -7.438 -2.489) 7.843 12.146 ( 0.000 -4.385 -4.449) 6.246 12.384 ( -0.000 4.587 -7.369) 8.680 13.200 ( 0.000 -15.756 4.723) 16.449 13.269 ( -0.000 6.438 1.682) 6.654 13.753 ( -0.000 -4.053 -10.902) 11.631 15.481 ( 0.000 1.441 4.107) 4.353 15.730 ( -0.000 9.183 3.664) 9.888 16.092 ( 0.000 -8.486 1.897) 8.695 16.414 ( -0.000 4.733 -5.097) 6.955 16.435 ( 0.000 0.080 4.511) 4.512 16.785 ( -0.000 2.544 6.310) 6.804 16.810 ( -0.000 3.144 2.611) 4.087 17.215 ( 0.000 -6.899 6.597) 9.546 17.476 ( 0.000 1.283 4.636) 4.810 17.492 ( 0.000 -2.301 -2.430) 3.347 17.888 ( -0.000 8.016 12.322) 14.700 18.446 ( -0.000 0.313 -5.781) 5.789 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 5.253 6.657 27.494) 28.772 2.431 ( 1.116 7.425 24.357) 25.488 2.992 ( -23.039 0.238 -2.361) 23.161 3.370 ( -25.338 -3.749 -16.052) 30.228 4.016 ( 18.853 2.672 -0.439) 19.046 4.233 ( 3.254 -5.486 -2.466) 6.838 4.295 ( 3.199 -5.052 -6.646) 8.940 4.410 ( 4.821 4.598 5.081) 8.379 4.480 ( 1.664 -2.454 -4.684) 5.543 4.599 ( 8.274 -4.045 -4.146) 10.099 4.674 ( 0.977 13.997 28.498) 31.765 4.911 ( 5.935 2.117 2.631) 6.829 4.963 ( 0.835 8.835 0.637) 8.898 5.184 ( -7.472 9.194 -1.012) 11.890 5.222 ( -2.416 5.632 2.648) 6.676 5.431 ( -8.689 2.715 -0.279) 9.107 5.691 ( -0.227 3.262 -5.119) 6.075 5.915 ( 2.249 -0.718 8.184) 8.518 6.007 ( 3.366 7.617 3.131) 8.897 6.113 ( -5.323 -7.418 1.110) 9.198 6.282 ( -6.187 -5.035 -1.611) 8.138 6.577 ( -4.565 -5.419 14.706) 16.324 6.697 ( 8.774 -6.115 7.429) 13.022 6.925 ( -2.036 -2.847 -1.119) 3.674 7.006 ( 2.406 -1.512 -7.138) 7.683 7.170 ( 8.109 -0.238 -9.704) 12.649 7.519 ( -3.953 3.775 -3.937) 6.736 7.615 ( 0.823 -0.135 -2.041) 2.205 7.772 ( -1.108 3.312 -4.718) 5.870 7.922 ( 1.250 -8.006 3.801) 8.950 8.047 ( 0.919 -4.252 -20.036) 20.502 8.195 ( 5.465 6.980 -1.238) 8.951 8.541 ( -1.272 1.940 -11.725) 11.953 8.727 ( -1.122 -7.330 7.721) 10.706 8.961 ( 0.764 -3.492 10.289) 10.893 9.209 ( -3.144 -2.361 4.684) 6.115 9.351 ( 2.547 1.961 -21.121) 21.364 9.552 ( 1.474 -2.783 1.616) 3.540 9.824 ( -4.469 -2.815 3.657) 6.424 10.017 ( 1.108 7.405 3.940) 8.461 10.094 ( -3.168 -5.247 3.373) 6.996 10.350 ( -2.915 2.021 3.629) 5.075 10.694 ( 4.082 -0.243 2.682) 4.890 10.882 ( 0.772 -5.362 -6.519) 8.477 11.124 ( 3.084 7.998 4.287) 9.584 11.414 ( -5.217 6.904 -0.525) 8.669 11.452 ( 1.007 1.239 -5.238) 5.476 11.635 ( 6.385 3.493 3.645) 8.140 11.939 ( -2.453 -6.487 -0.531) 6.956 12.053 ( -2.897 -2.617 -0.986) 4.027 12.380 ( 3.708 2.574 -4.596) 6.442 13.098 ( -3.462 -11.421 2.254) 12.146 13.368 ( 3.074 5.851 3.195) 7.341 13.595 ( -1.762 -2.724 -9.659) 10.189 15.533 ( -0.561 2.221 1.844) 2.941 15.832 ( -0.310 5.731 4.091) 7.048 16.067 ( 1.861 -3.554 -0.770) 4.085 16.401 ( 0.798 3.799 -3.792) 5.426 16.502 ( -0.117 0.767 6.236) 6.284 16.739 ( -11.767 2.337 3.544) 12.509 16.949 ( 3.452 3.694 5.946) 7.805 17.159 ( -7.229 -5.768 4.350) 10.221 17.463 ( 2.172 -1.860 -3.142) 4.248 17.537 ( 0.302 0.923 3.743) 3.867 18.088 ( 5.965 1.639 4.059) 7.399 18.398 ( -2.397 2.641 0.453) 3.596 ======================= Grid point 21 (15/65) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -11.887 2.319 4.874) 13.056 2.535 ( 1.521 0.147 3.636) 3.944 2.778 ( -33.427 3.922 1.590) 33.694 2.989 ( -2.450 8.982 18.253) 20.490 4.019 ( 3.270 -10.647 -12.330) 16.616 4.182 ( -8.636 -8.506 -3.332) 12.571 4.332 ( 14.113 -0.328 -5.396) 15.113 4.381 ( 0.946 -2.464 -8.606) 9.001 4.579 ( 2.913 3.029 -2.051) 4.676 4.629 ( 5.344 3.448 -1.491) 6.533 4.813 ( 1.673 -5.487 2.737) 6.355 4.895 ( 2.433 0.376 -4.773) 5.371 5.102 ( -6.408 9.865 2.241) 11.975 5.173 ( -4.071 6.731 1.884) 8.089 5.305 ( -7.355 3.637 -1.636) 8.367 5.566 ( 8.243 11.013 24.947) 28.488 5.684 ( -2.101 7.199 -1.006) 7.566 5.922 ( -7.000 -6.586 2.373) 9.900 5.968 ( -7.109 -0.792 2.759) 7.666 6.121 ( -0.413 -3.668 0.417) 3.714 6.272 ( 0.161 5.513 11.395) 12.659 6.637 ( -4.708 -7.024 16.498) 18.539 6.775 ( 1.467 -7.425 1.449) 7.706 6.939 ( 4.422 -3.071 6.954) 8.794 7.038 ( 11.236 3.484 -8.515) 14.522 7.173 ( 5.565 0.888 -7.876) 9.685 7.341 ( -3.672 -3.518 -9.924) 11.151 7.596 ( -3.636 -4.968 -6.494) 8.949 7.723 ( 2.336 3.103 -5.266) 6.544 7.830 ( 0.932 7.060 -9.841) 12.147 8.020 ( 9.627 -6.066 -0.378) 11.385 8.276 ( 3.671 0.215 -0.988) 3.807 8.489 ( 3.899 6.722 -3.826) 8.662 8.733 ( -1.327 -4.660 5.477) 7.313 9.000 ( -3.909 -5.185 6.077) 8.894 9.132 ( 4.620 0.519 -17.189) 17.806 9.307 ( 2.949 -3.953 8.634) 9.943 9.594 ( 2.448 1.482 1.463) 3.214 9.782 ( -4.997 -1.835 2.801) 6.015 10.009 ( -4.045 -3.589 2.510) 5.962 10.172 ( 0.313 10.853 3.331) 11.357 10.346 ( -6.671 3.161 3.289) 8.081 10.739 ( 2.979 -7.393 -5.243) 9.541 10.836 ( 5.529 -3.018 3.349) 7.134 11.236 ( -0.687 7.487 -1.813) 7.734 11.337 ( -0.593 1.912 -6.865) 7.151 11.388 ( -4.080 -0.910 -2.660) 4.955 11.735 ( 1.815 0.705 -7.124) 7.385 11.882 ( 0.103 -2.117 6.523) 6.859 12.041 ( 0.274 -0.634 3.598) 3.664 12.390 ( 1.975 1.281 -4.241) 4.850 13.002 ( -3.411 -6.954 2.109) 8.028 13.463 ( -1.929 -1.156 -6.204) 6.599 13.510 ( 6.096 4.317 3.618) 8.300 15.515 ( -4.049 1.456 -2.510) 4.981 15.892 ( -1.989 -1.298 5.995) 6.448 16.057 ( 1.252 2.361 -4.982) 5.653 16.402 ( 0.536 2.704 -2.801) 3.930 16.564 ( -4.688 0.517 6.684) 8.180 16.631 ( -8.241 2.028 2.767) 8.926 17.007 ( -5.429 -3.548 1.372) 6.629 17.129 ( -1.442 3.613 7.583) 8.522 17.434 ( 0.531 -1.060 -2.944) 3.174 17.589 ( 1.046 -0.595 3.183) 3.403 18.072 ( -1.177 -3.446 -8.808) 9.531 18.487 ( 1.366 4.408 8.453) 9.631 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -26.780 -2.962 -8.922) 28.382 2.274 ( -33.174 1.675 -0.403) 33.219 2.879 ( 8.336 6.658 13.157) 16.939 3.373 ( 4.241 13.940 21.310) 25.816 3.668 ( -36.914 -10.090 -10.758) 39.752 3.883 ( 8.579 -10.738 -9.129) 16.500 4.211 ( -1.452 -4.156 -17.688) 18.227 4.416 ( 4.794 -2.819 -2.758) 6.208 4.589 ( 6.139 4.462 -3.024) 8.170 4.682 ( -1.646 -5.166 1.933) 5.757 4.894 ( 6.552 1.473 2.445) 7.147 4.913 ( 0.206 2.745 -1.573) 3.170 5.074 ( -8.306 6.506 -0.455) 10.561 5.221 ( 3.399 0.726 2.432) 4.242 5.262 ( -2.232 1.444 1.689) 3.150 5.660 ( -0.571 4.548 -2.990) 5.473 5.732 ( -6.059 -5.132 -0.326) 7.947 5.951 ( -2.848 6.824 9.839) 12.308 6.032 ( 6.040 2.420 8.402) 10.627 6.087 ( -2.576 -4.104 3.863) 6.197 6.401 ( -6.043 6.175 7.042) 11.146 6.617 ( -13.585 -8.914 8.007) 18.114 6.765 ( 2.653 -3.561 2.573) 5.132 6.947 ( -4.104 -5.386 -11.019) 12.934 7.085 ( 4.431 2.811 -2.203) 5.691 7.204 ( 9.747 -1.449 7.034) 12.107 7.357 ( 11.023 4.848 -1.928) 12.195 7.491 ( 5.086 0.671 -7.683) 9.239 7.662 ( 3.285 -3.789 -8.343) 9.734 7.859 ( 3.456 3.370 0.360) 4.840 8.014 ( -0.510 -0.448 -9.298) 9.323 8.423 ( 11.522 0.982 8.825) 14.547 8.619 ( 5.859 3.401 3.845) 7.790 8.734 ( 1.256 -0.570 -0.884) 1.638 8.981 ( -0.994 -4.564 5.568) 7.267 9.043 ( 7.407 0.705 -13.049) 15.021 9.456 ( 5.020 -3.541 11.540) 13.073 9.645 ( -0.682 4.105 -0.605) 4.205 9.723 ( -2.598 -4.440 1.717) 5.423 9.959 ( -2.780 -0.548 -1.018) 3.011 10.275 ( -4.111 10.241 2.895) 11.409 10.293 ( -9.097 2.635 3.289) 10.026 10.639 ( 4.394 -9.707 -6.279) 12.368 10.958 ( 6.854 -1.442 3.727) 7.933 11.170 ( -3.687 6.131 -7.398) 10.291 11.251 ( -4.234 -5.109 -3.320) 7.420 11.335 ( -2.578 0.191 -0.452) 2.624 11.632 ( -4.980 2.456 -3.829) 6.745 11.967 ( 4.694 -2.362 1.790) 5.551 12.121 ( 4.009 1.097 4.618) 6.213 12.345 ( -1.207 0.850 -6.053) 6.231 12.941 ( -3.487 -3.184 1.951) 5.109 13.386 ( -1.924 -0.205 -2.252) 2.969 13.673 ( 8.530 2.307 2.608) 9.214 15.405 ( -6.560 0.026 -3.937) 7.651 15.891 ( -5.737 -3.110 5.890) 8.791 15.995 ( -2.892 2.151 -6.987) 7.862 16.392 ( -0.714 3.553 -2.503) 4.404 16.526 ( -4.942 -1.195 4.421) 6.738 16.646 ( -1.343 1.584 3.033) 3.675 16.887 ( -7.256 -2.803 -0.718) 7.812 17.238 ( -2.126 4.980 7.824) 9.515 17.400 ( -0.722 -0.335 -1.713) 1.889 17.600 ( -0.250 -4.162 -1.052) 4.300 17.896 ( -6.638 -0.959 -6.590) 9.403 18.621 ( 3.031 1.652 4.835) 5.941 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -27.917 0.000 0.000) 27.917 1.848 ( -33.048 0.000 0.000) 33.048 2.913 ( -49.445 0.000 0.000) 49.445 3.093 ( 8.032 -0.000 -0.000) 8.032 3.743 ( -1.063 0.000 0.000) 1.063 3.853 ( 13.955 -0.000 -0.000) 13.955 4.034 ( 3.269 -0.000 -0.000) 3.269 4.410 ( -1.597 0.000 0.000) 1.597 4.617 ( -4.580 0.000 0.000) 4.580 4.653 ( -1.445 0.000 0.000) 1.445 4.874 ( -5.081 0.000 0.000) 5.081 4.933 ( 0.767 -0.000 -0.000) 0.767 5.069 ( 0.956 -0.000 -0.000) 0.956 5.217 ( -2.412 0.000 0.000) 2.412 5.336 ( 4.131 -0.000 -0.000) 4.131 5.641 ( -4.185 0.000 0.000) 4.185 5.702 ( 7.279 -0.000 -0.000) 7.279 6.030 ( -2.202 0.000 0.000) 2.202 6.040 ( -1.619 0.000 0.000) 1.619 6.195 ( 7.799 -0.000 -0.000) 7.799 6.379 ( -7.325 0.000 0.000) 7.325 6.407 ( -10.318 0.000 0.000) 10.318 6.705 ( -13.717 0.000 0.000) 13.717 6.867 ( 7.683 -0.000 -0.000) 7.683 7.076 ( -0.574 0.000 0.000) 0.574 7.461 ( 4.019 -0.000 -0.000) 4.019 7.470 ( 11.789 -0.000 -0.000) 11.789 7.583 ( 9.767 -0.000 -0.000) 9.767 7.628 ( 3.577 -0.000 -0.000) 3.577 7.869 ( -6.197 0.000 0.000) 6.197 7.995 ( 12.472 -0.000 -0.000) 12.472 8.630 ( -5.196 0.000 0.000) 5.196 8.686 ( 14.440 -0.000 -0.000) 14.440 8.850 ( 11.736 -0.000 -0.000) 11.736 9.021 ( 4.099 -0.000 -0.000) 4.099 9.057 ( 5.759 -0.000 -0.000) 5.759 9.574 ( -5.080 0.000 0.000) 5.080 9.649 ( 6.990 -0.000 -0.000) 6.990 9.686 ( -1.227 0.000 0.000) 1.227 9.908 ( -1.973 0.000 0.000) 1.973 10.190 ( -9.652 0.000 0.000) 9.652 10.274 ( -5.582 0.000 0.000) 5.582 10.623 ( 5.458 -0.000 -0.000) 5.458 11.059 ( 4.942 -0.000 -0.000) 4.942 11.093 ( -9.508 0.000 0.000) 9.508 11.151 ( 1.126 -0.000 -0.000) 1.126 11.272 ( -4.510 0.000 0.000) 4.510 11.558 ( -5.887 0.000 0.000) 5.887 12.028 ( 5.356 -0.000 -0.000) 5.356 12.245 ( 7.569 -0.000 -0.000) 7.569 12.253 ( -4.519 0.000 0.000) 4.519 12.883 ( -5.553 0.000 0.000) 5.553 13.342 ( -3.166 0.000 0.000) 3.166 13.823 ( 9.626 -0.000 -0.000) 9.626 15.286 ( -6.258 0.000 0.000) 6.258 15.789 ( -11.716 0.000 0.000) 11.716 15.930 ( -0.522 0.000 0.000) 0.522 16.383 ( -0.942 0.000 0.000) 0.942 16.521 ( 0.424 -0.000 -0.000) 0.424 16.650 ( -1.655 0.000 0.000) 1.655 16.773 ( -6.768 0.000 0.000) 6.768 17.283 ( -3.990 0.000 0.000) 3.990 17.378 ( -1.069 0.000 0.000) 1.069 17.485 ( -7.795 0.000 0.000) 7.795 17.787 ( -4.196 0.000 0.000) 4.196 18.698 ( 3.355 -0.000 -0.000) 3.355 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.000 8.494 24.938) 26.345 2.621 ( 0.000 -2.342 5.183) 5.687 3.148 ( -0.000 2.381 1.773) 2.968 3.476 ( -0.000 2.657 -5.664) 6.256 3.807 ( -0.000 -1.022 -3.875) 4.007 4.063 ( 0.000 -6.735 -7.300) 9.932 4.166 ( -0.000 -1.558 -15.002) 15.082 4.387 ( 0.000 -4.364 3.964) 5.896 4.473 ( -0.000 6.034 4.847) 7.740 4.505 ( -0.000 1.991 -3.543) 4.064 4.818 ( 0.000 -8.755 -0.766) 8.788 4.954 ( -0.000 7.251 -5.080) 8.853 5.210 ( -0.000 3.832 0.713) 3.897 5.254 ( -0.000 15.391 21.441) 26.393 5.445 ( 0.000 3.309 12.959) 13.375 5.556 ( -0.000 7.344 10.309) 12.658 5.611 ( -0.000 1.921 -8.936) 9.140 6.000 ( -0.000 2.314 4.052) 4.667 6.064 ( 0.000 -2.101 7.100) 7.404 6.126 ( 0.000 -3.118 -0.675) 3.190 6.318 ( -0.000 7.706 4.437) 8.892 6.653 ( 0.000 -8.880 7.635) 11.711 6.725 ( 0.000 -9.637 10.487) 14.243 6.875 ( 0.000 -2.845 -5.105) 5.844 6.912 ( 0.000 -5.631 3.685) 6.729 7.044 ( -0.000 4.822 -5.365) 7.213 7.498 ( -0.000 2.558 -14.728) 14.949 7.588 ( -0.000 1.797 -0.332) 1.828 7.722 ( -0.000 -6.112 -22.272) 23.096 7.759 ( 0.000 -6.428 0.020) 6.428 7.906 ( -0.000 0.838 0.782) 1.146 8.201 ( -0.000 6.039 -0.219) 6.043 8.432 ( -0.000 4.157 -11.480) 12.209 8.761 ( 0.000 -5.809 5.244) 7.826 9.042 ( 0.000 -7.345 10.679) 12.961 9.078 ( -0.000 0.853 -22.535) 22.551 9.276 ( 0.000 -4.513 6.489) 7.905 9.561 ( 0.000 0.842 3.325) 3.430 9.904 ( 0.000 0.164 4.205) 4.208 10.091 ( 0.000 -4.872 0.427) 4.891 10.102 ( -0.000 9.028 2.532) 9.376 10.420 ( 0.000 0.550 4.850) 4.881 10.694 ( 0.000 -0.670 0.549) 0.867 10.776 ( 0.000 -3.439 -3.916) 5.212 11.221 ( -0.000 7.863 3.840) 8.751 11.334 ( -0.000 1.087 -12.582) 12.629 11.549 ( -0.000 3.676 3.129) 4.828 11.578 ( -0.000 0.434 -3.472) 3.499 11.917 ( 0.000 -5.666 1.557) 5.876 12.056 ( 0.000 -0.778 0.914) 1.200 12.360 ( -0.000 1.440 1.232) 1.895 13.047 ( 0.000 -8.527 -0.035) 8.527 13.424 ( -0.000 4.797 2.829) 5.569 13.487 ( -0.000 -1.407 -7.966) 8.089 15.589 ( -0.000 1.878 2.646) 3.244 15.908 ( -0.000 5.827 1.114) 5.932 16.027 ( 0.000 -3.570 0.452) 3.599 16.389 ( -0.000 3.818 -2.823) 4.749 16.588 ( -0.000 2.506 6.189) 6.677 16.924 ( -0.000 3.207 2.758) 4.229 16.971 ( -0.000 2.994 4.973) 5.805 17.184 ( 0.000 -8.543 1.496) 8.673 17.410 ( 0.000 -0.443 -0.965) 1.062 17.583 ( 0.000 0.899 3.008) 3.139 18.042 ( 0.000 -2.497 -3.717) 4.478 18.489 ( -0.000 4.824 6.001) 7.700 ======================= Grid point 29 (19/65) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -12.970 -3.300 -6.423) 14.844 2.621 ( 2.676 6.233 14.057) 15.608 3.143 ( -15.694 2.825 0.196) 15.947 3.357 ( -10.435 6.296 16.432) 20.458 3.752 ( 2.510 -8.986 -11.755) 15.008 4.039 ( 5.879 -1.632 -12.053) 13.509 4.083 ( 15.458 -1.257 -1.683) 15.600 4.394 ( -8.486 -0.595 -1.551) 8.647 4.542 ( 9.717 2.807 1.146) 10.179 4.591 ( 3.399 2.851 3.706) 5.781 4.742 ( 0.608 -6.886 -0.690) 6.947 4.850 ( -8.990 0.008 -6.274) 10.962 5.248 ( -0.988 2.146 2.701) 3.588 5.320 ( -6.665 1.479 1.799) 7.060 5.429 ( -8.911 7.656 -4.690) 12.650 5.679 ( 3.925 3.566 0.410) 5.319 5.868 ( -1.797 6.290 18.157) 19.300 6.001 ( -4.952 -2.371 -0.198) 5.494 6.076 ( 2.687 0.078 0.039) 2.689 6.079 ( -2.983 -1.735 5.813) 6.760 6.516 ( -2.992 9.016 15.667) 18.322 6.673 ( 2.278 -8.462 -0.499) 8.777 6.749 ( 9.989 -0.743 4.486) 10.975 6.898 ( 0.075 -2.759 4.229) 5.050 6.960 ( 0.609 -1.861 5.673) 6.001 7.038 ( 4.521 0.839 -3.142) 5.569 7.278 ( -8.046 -2.678 -11.168) 14.022 7.444 ( -0.805 -1.179 -17.177) 17.236 7.553 ( 5.478 -7.330 -8.742) 12.656 7.762 ( 6.383 -0.703 -1.079) 6.512 7.998 ( -0.196 9.242 5.014) 10.517 8.240 ( 0.929 -0.151 -0.398) 1.022 8.392 ( 6.722 1.904 -5.123) 8.664 8.758 ( -0.775 -3.682 2.092) 4.305 8.888 ( 3.165 1.025 -14.368) 14.748 9.062 ( -1.996 -5.178 4.107) 6.904 9.319 ( 2.260 -4.016 5.379) 7.083 9.630 ( 0.748 2.461 4.381) 5.080 9.895 ( -6.449 0.819 2.175) 6.855 10.039 ( -2.834 -2.326 -0.387) 3.687 10.243 ( 5.919 7.600 2.814) 10.035 10.455 ( -2.688 0.662 2.443) 3.692 10.626 ( -2.485 -4.243 -4.672) 6.783 10.792 ( 4.030 -1.293 2.989) 5.182 11.193 ( 0.146 1.733 -10.762) 10.902 11.322 ( 0.014 2.270 3.353) 4.049 11.463 ( -6.615 0.409 -1.739) 6.852 11.643 ( 4.193 1.095 -2.425) 4.966 11.897 ( 0.456 -2.842 1.387) 3.195 12.069 ( 0.028 0.208 1.854) 1.866 12.385 ( -0.928 0.499 1.432) 1.778 12.989 ( -0.557 -4.262 -0.036) 4.299 13.408 ( -0.142 -0.413 -4.169) 4.192 13.503 ( 3.416 2.616 1.859) 4.687 15.585 ( -5.237 1.029 0.412) 5.353 15.955 ( 0.029 0.550 2.952) 3.003 16.013 ( 0.780 0.386 -2.290) 2.450 16.392 ( 0.286 2.051 -1.350) 2.472 16.666 ( -0.534 2.575 3.999) 4.786 16.833 ( -13.765 1.717 1.780) 13.986 17.048 ( -2.939 -3.549 0.748) 4.668 17.180 ( 6.353 0.189 2.459) 6.815 17.411 ( -0.361 0.279 0.546) 0.711 17.609 ( -0.674 -0.104 1.417) 1.573 17.973 ( 0.322 -2.616 -4.983) 5.638 18.583 ( 0.012 2.914 4.451) 5.320 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -22.822 0.000 0.000) 22.822 2.639 ( -18.237 0.000 0.000) 18.237 2.978 ( -6.203 0.000 0.000) 6.203 3.536 ( 7.517 -0.000 -0.000) 7.517 3.655 ( 3.160 -0.000 -0.000) 3.160 3.947 ( -11.535 0.000 0.000) 11.535 4.167 ( -15.223 0.000 0.000) 15.223 4.272 ( 12.192 -0.000 -0.000) 12.192 4.564 ( -5.639 0.000 0.000) 5.639 4.680 ( 1.188 -0.000 -0.000) 1.188 4.788 ( 11.715 -0.000 -0.000) 11.715 4.805 ( 9.453 -0.000 -0.000) 9.453 5.231 ( -3.420 0.000 0.000) 3.420 5.290 ( -13.123 0.000 0.000) 13.123 5.295 ( -1.511 0.000 0.000) 1.511 5.684 ( -2.770 0.000 0.000) 2.770 5.820 ( -9.026 0.000 0.000) 9.026 6.006 ( 1.967 -0.000 -0.000) 1.967 6.065 ( -0.051 0.000 0.000) 0.051 6.156 ( -3.126 0.000 0.000) 3.126 6.629 ( -7.544 0.000 0.000) 7.544 6.681 ( 5.766 -0.000 -0.000) 5.766 6.783 ( -11.013 0.000 0.000) 11.013 6.895 ( 3.741 -0.000 -0.000) 3.741 7.013 ( 3.329 -0.000 -0.000) 3.329 7.158 ( 7.026 -0.000 -0.000) 7.026 7.198 ( 11.099 -0.000 -0.000) 11.099 7.318 ( 3.576 -0.000 -0.000) 3.576 7.528 ( 3.869 -0.000 -0.000) 3.869 7.831 ( 3.735 -0.000 -0.000) 3.735 8.038 ( -4.700 0.000 0.000) 4.700 8.302 ( 10.629 -0.000 -0.000) 10.629 8.515 ( 11.832 -0.000 -0.000) 11.832 8.736 ( -1.673 0.000 0.000) 1.673 8.874 ( 5.643 -0.000 -0.000) 5.643 9.026 ( -2.864 0.000 0.000) 2.864 9.398 ( 6.743 -0.000 -0.000) 6.743 9.682 ( 0.841 -0.000 -0.000) 0.841 9.804 ( -8.500 0.000 0.000) 8.500 9.987 ( -2.962 0.000 0.000) 2.962 10.403 ( -6.036 0.000 0.000) 6.036 10.420 ( 9.084 -0.000 -0.000) 9.084 10.490 ( -7.894 0.000 0.000) 7.894 10.882 ( 6.578 -0.000 -0.000) 6.578 11.139 ( 0.461 -0.000 -0.000) 0.461 11.316 ( -5.343 0.000 0.000) 5.343 11.376 ( -4.132 0.000 0.000) 4.132 11.654 ( -0.334 0.000 0.000) 0.334 11.918 ( 2.557 -0.000 -0.000) 2.557 12.100 ( 2.583 -0.000 -0.000) 2.583 12.363 ( -3.193 0.000 0.000) 3.193 12.965 ( -1.018 0.000 0.000) 1.018 13.383 ( -0.258 0.000 0.000) 0.258 13.593 ( 6.525 -0.000 -0.000) 6.525 15.491 ( -8.117 0.000 0.000) 8.117 15.971 ( -1.887 0.000 0.000) 1.887 15.993 ( -1.292 0.000 0.000) 1.292 16.394 ( 0.036 -0.000 -0.000) 0.036 16.665 ( -11.680 0.000 0.000) 11.680 16.691 ( -1.443 0.000 0.000) 1.443 16.961 ( -6.262 0.000 0.000) 6.262 17.291 ( 4.649 -0.000 -0.000) 4.649 17.404 ( -1.374 0.000 0.000) 1.374 17.592 ( -1.956 0.000 0.000) 1.956 17.915 ( -2.686 0.000 0.000) 2.686 18.627 ( 1.236 -0.000 -0.000) 1.236 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 0.000 -0.000 -0.000) 0.000 2.742 ( 0.000 -0.000 -0.000) 0.000 3.266 ( 0.000 -0.000 -0.000) 0.000 3.600 ( 0.000 -0.000 -0.000) 0.000 3.624 ( 0.000 -0.000 -0.000) 0.000 3.899 ( 0.000 -0.000 -0.000) 0.000 3.906 ( 0.000 -0.000 -0.000) 0.000 4.459 ( 0.000 -0.000 -0.000) 0.000 4.484 ( 0.000 -0.000 -0.000) 0.000 4.582 ( 0.000 -0.000 -0.000) 0.000 4.705 ( 0.000 -0.000 -0.000) 0.000 4.921 ( 0.000 -0.000 -0.000) 0.000 5.282 ( 0.000 -0.000 -0.000) 0.000 5.368 ( 0.000 -0.000 -0.000) 0.000 5.469 ( 0.000 -0.000 -0.000) 0.000 5.698 ( 0.000 -0.000 -0.000) 0.000 6.014 ( 0.000 -0.000 -0.000) 0.000 6.017 ( -0.000 0.000 0.000) 0.000 6.097 ( -0.000 0.000 0.000) 0.000 6.107 ( 0.000 -0.000 -0.000) 0.000 6.582 ( 0.000 -0.000 -0.000) 0.000 6.655 ( 0.000 -0.000 -0.000) 0.000 6.830 ( 0.000 -0.000 -0.000) 0.000 6.847 ( 0.000 -0.000 -0.000) 0.000 6.925 ( 0.000 -0.000 -0.000) 0.000 7.047 ( 0.000 -0.000 -0.000) 0.000 7.283 ( 0.000 -0.000 -0.000) 0.000 7.333 ( 0.000 -0.000 -0.000) 0.000 7.379 ( 0.000 -0.000 -0.000) 0.000 7.702 ( 0.000 -0.000 -0.000) 0.000 8.103 ( 0.000 -0.000 -0.000) 0.000 8.252 ( -0.000 0.000 0.000) 0.000 8.272 ( 0.000 -0.000 -0.000) 0.000 8.743 ( 0.000 -0.000 -0.000) 0.000 8.797 ( 0.000 -0.000 -0.000) 0.000 9.074 ( 0.000 -0.000 -0.000) 0.000 9.317 ( 0.000 -0.000 -0.000) 0.000 9.667 ( 0.000 -0.000 -0.000) 0.000 9.964 ( 0.000 -0.000 -0.000) 0.000 10.053 ( 0.000 -0.000 -0.000) 0.000 10.227 ( 0.000 -0.000 -0.000) 0.000 10.491 ( 0.000 -0.000 -0.000) 0.000 10.610 ( 0.000 -0.000 -0.000) 0.000 10.775 ( 0.000 -0.000 -0.000) 0.000 11.130 ( 0.000 -0.000 -0.000) 0.000 11.356 ( 0.000 -0.000 -0.000) 0.000 11.506 ( 0.000 -0.000 -0.000) 0.000 11.600 ( 0.000 -0.000 -0.000) 0.000 11.885 ( 0.000 -0.000 -0.000) 0.000 12.081 ( 0.000 -0.000 -0.000) 0.000 12.409 ( 0.000 -0.000 -0.000) 0.000 12.973 ( 0.000 -0.000 -0.000) 0.000 13.382 ( 0.000 -0.000 -0.000) 0.000 13.501 ( 0.000 -0.000 -0.000) 0.000 15.637 ( 0.000 -0.000 -0.000) 0.000 15.963 ( 0.000 -0.000 -0.000) 0.000 16.002 ( 0.000 -0.000 -0.000) 0.000 16.392 ( 0.000 -0.000 -0.000) 0.000 16.704 ( 0.000 -0.000 -0.000) 0.000 17.036 ( -0.000 0.000 0.000) 0.000 17.049 ( 0.000 -0.000 -0.000) 0.000 17.057 ( 0.000 -0.000 -0.000) 0.000 17.427 ( 0.000 -0.000 -0.000) 0.000 17.626 ( 0.000 -0.000 -0.000) 0.000 17.928 ( 0.000 -0.000 -0.000) 0.000 18.621 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.000 -0.000 39.868) 39.868 1.364 ( 0.000 -0.000 39.868) 39.868 2.523 ( 0.000 -0.000 69.566) 69.566 3.393 ( 0.000 -0.000 4.089) 4.089 3.393 ( 0.000 -0.000 4.089) 4.089 4.147 ( -0.000 0.000 -12.841) 12.841 4.384 ( -0.000 0.000 -10.098) 10.098 4.410 ( 0.000 -0.000 4.009) 4.009 4.410 ( 0.000 -0.000 4.009) 4.009 4.729 ( -0.000 -0.000 -2.093) 2.093 4.729 ( 0.000 0.000 -2.093) 2.093 4.924 ( 0.000 -0.000 7.913) 7.913 4.924 ( 0.000 -0.000 7.913) 7.913 5.007 ( -0.000 0.000 -3.428) 3.428 5.078 ( -0.000 0.000 -27.545) 27.545 5.385 ( -0.000 0.000 -4.057) 4.057 5.385 ( 0.000 0.000 -4.057) 4.057 5.697 ( 0.000 -0.000 5.423) 5.423 6.068 ( -0.000 0.000 -12.064) 12.064 6.366 ( 0.000 -0.000 12.657) 12.657 6.566 ( 0.000 -0.000 -0.063) 0.063 6.566 ( 0.000 0.000 -0.063) 0.063 6.660 ( 0.000 -0.000 11.321) 11.321 6.976 ( -0.000 0.000 -8.258) 8.258 6.976 ( -0.000 0.000 -8.258) 8.258 7.421 ( -0.000 0.000 -3.639) 3.639 7.421 ( -0.000 0.000 -3.639) 3.639 7.674 ( 0.000 -0.000 19.809) 19.809 7.798 ( 0.000 -0.000 6.591) 6.591 7.826 ( -0.000 0.000 -5.803) 5.803 7.826 ( -0.000 0.000 -5.803) 5.803 8.698 ( 0.000 -0.000 9.074) 9.074 8.698 ( 0.000 -0.000 9.074) 9.074 8.865 ( -0.000 0.000 -18.206) 18.206 8.865 ( -0.000 0.000 -18.206) 18.206 9.077 ( 0.000 -0.000 3.018) 3.018 9.637 ( 0.000 -0.000 4.666) 4.666 9.637 ( 0.000 -0.000 4.666) 4.666 9.757 ( -0.000 0.000 -17.093) 17.093 10.136 ( 0.000 -0.000 19.346) 19.346 10.195 ( -0.000 0.000 0.067) 0.067 10.195 ( 0.000 0.000 0.067) 0.067 10.682 ( -0.000 -0.000 0.920) 0.920 10.682 ( 0.000 -0.000 0.920) 0.920 11.154 ( -0.000 0.000 -3.456) 3.456 11.154 ( -0.000 0.000 -3.456) 3.456 11.341 ( 0.000 -0.000 7.063) 7.063 11.341 ( 0.000 -0.000 7.063) 7.063 12.276 ( -0.000 0.000 -5.830) 5.830 12.276 ( -0.000 0.000 -5.830) 5.830 12.310 ( -0.000 0.000 -5.352) 5.352 13.110 ( 0.000 -0.000 1.690) 1.690 13.578 ( -0.000 0.000 -3.524) 3.524 13.964 ( -0.000 0.000 -11.192) 11.192 15.472 ( 0.000 -0.000 3.164) 3.164 15.472 ( 0.000 -0.000 3.164) 3.164 16.348 ( -0.000 0.000 -7.367) 7.367 16.348 ( -0.000 0.000 -7.367) 7.367 16.380 ( 0.000 -0.000 3.195) 3.195 16.741 ( 0.000 -0.000 3.718) 3.718 16.741 ( 0.000 -0.000 3.718) 3.718 17.394 ( 0.000 -0.000 3.911) 3.911 17.400 ( 0.000 -0.000 15.441) 15.441 17.400 ( 0.000 -0.000 15.441) 15.441 17.632 ( -0.000 0.000 -5.968) 5.968 18.453 ( -0.000 0.000 -2.240) 2.240 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -0.245 -0.142 38.355) 38.356 1.780 ( -4.155 -2.399 39.054) 39.347 3.128 ( -14.768 -8.526 10.153) 19.846 3.528 ( 16.727 9.658 49.709) 53.330 3.644 ( 4.958 2.863 6.038) 8.321 3.911 ( -3.046 -1.759 -15.760) 16.148 4.294 ( 5.176 2.988 -11.541) 12.997 4.379 ( -1.393 -0.804 -1.857) 2.457 4.531 ( -5.291 -3.055 -3.664) 7.125 4.582 ( 8.521 4.920 1.217) 9.914 4.800 ( 5.675 3.276 -7.160) 9.706 4.881 ( -7.208 -4.162 10.470) 13.375 4.938 ( -3.829 -2.211 3.942) 5.923 4.939 ( 10.390 5.999 -19.347) 22.765 5.069 ( -4.364 -2.519 -0.160) 5.041 5.219 ( -1.150 -0.664 1.641) 2.111 5.635 ( 17.672 10.203 -0.492) 20.412 5.803 ( 3.084 1.781 6.804) 7.679 5.901 ( -4.942 -2.853 -11.452) 12.795 6.446 ( -7.922 -4.574 -2.421) 9.462 6.450 ( -11.179 -6.454 12.895) 18.246 6.529 ( -2.751 -1.588 4.825) 5.777 6.707 ( -1.532 -0.884 9.075) 9.246 6.916 ( 1.910 1.103 -2.580) 3.395 7.032 ( 7.063 4.078 -9.475) 12.502 7.329 ( -1.219 -0.704 -7.762) 7.889 7.472 ( 8.215 4.743 -5.512) 10.971 7.682 ( -4.569 -2.638 -0.531) 5.302 7.747 ( 0.511 0.295 -13.036) 13.050 7.871 ( 0.502 0.290 15.558) 15.569 7.970 ( 7.741 4.469 4.125) 9.844 8.501 ( -8.183 -4.725 -20.311) 22.401 8.715 ( -0.922 -0.532 -12.783) 12.827 8.789 ( -2.008 -1.160 10.167) 10.428 8.840 ( 4.236 2.446 2.164) 5.349 9.141 ( -1.302 -0.752 9.441) 9.560 9.546 ( 0.425 0.246 -19.761) 19.767 9.648 ( -0.647 -0.374 1.809) 1.957 9.718 ( 1.195 0.690 3.221) 3.504 10.101 ( -4.620 -2.668 -1.086) 5.444 10.214 ( -5.219 -3.013 7.597) 9.696 10.249 ( -4.686 -2.705 5.756) 7.900 10.673 ( 1.610 0.929 2.532) 3.141 10.826 ( 7.142 4.124 4.218) 9.263 11.124 ( 4.478 2.586 -5.520) 7.563 11.140 ( 1.700 0.982 -4.661) 5.058 11.414 ( 0.607 0.350 5.100) 5.148 11.460 ( 2.797 1.615 8.461) 9.057 12.155 ( -4.748 -2.742 -4.667) 7.200 12.155 ( -4.168 -2.406 -4.182) 6.376 12.342 ( 5.994 3.460 -5.738) 8.990 13.175 ( 4.087 2.360 2.639) 5.407 13.430 ( -10.039 -5.796 -1.911) 11.749 13.804 ( -2.494 -1.440 -12.568) 12.894 15.476 ( -0.414 -0.239 2.586) 2.630 15.592 ( 4.983 2.877 5.327) 7.841 16.224 ( -1.859 -1.073 -7.038) 7.358 16.330 ( 3.383 1.953 -4.663) 6.083 16.429 ( 0.629 0.363 4.314) 4.375 16.719 ( -7.256 -4.189 6.163) 10.401 16.821 ( 1.478 0.853 6.951) 7.157 17.313 ( -14.520 -8.383 12.298) 20.792 17.446 ( 0.778 0.449 4.483) 4.572 17.576 ( 0.241 0.139 -5.189) 5.196 17.777 ( 11.239 6.489 15.973) 20.581 18.426 ( 0.385 0.223 -5.796) 5.813 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -1.125 -0.650 35.117) 35.141 2.195 ( 0.445 0.257 35.112) 35.116 2.799 ( -20.483 -11.826 -2.932) 23.832 3.259 ( -23.590 -13.620 -15.941) 31.561 4.119 ( 14.748 8.515 5.009) 17.751 4.285 ( 6.635 3.831 9.916) 12.531 4.320 ( 2.315 1.337 -7.364) 7.834 4.425 ( 18.873 10.896 14.350) 26.093 4.494 ( 0.700 0.404 -1.787) 1.962 4.682 ( -4.036 -2.330 -1.251) 4.826 4.743 ( 4.992 2.882 2.851) 6.431 4.853 ( -3.316 -1.914 -9.197) 9.962 4.946 ( -1.804 -1.041 5.052) 5.464 4.971 ( 6.281 3.626 -11.009) 13.183 5.040 ( 8.224 4.748 13.036) 16.128 5.248 ( -4.358 -2.516 3.940) 6.391 5.645 ( -6.897 -3.982 -10.866) 13.472 5.907 ( 9.233 5.331 1.474) 10.763 5.940 ( 2.935 1.695 6.926) 7.711 6.254 ( -14.073 -8.125 3.769) 16.681 6.291 ( -7.453 -4.303 -0.585) 8.625 6.618 ( -2.914 -1.682 13.757) 14.162 6.845 ( 3.231 1.865 8.274) 9.076 6.929 ( 1.330 0.768 -0.733) 1.702 7.013 ( 2.641 1.525 -5.021) 5.874 7.231 ( 1.311 0.757 -8.981) 9.108 7.536 ( 6.844 3.952 -7.527) 10.914 7.576 ( -1.037 -0.599 -14.525) 14.574 7.656 ( -0.204 -0.118 2.569) 2.580 8.051 ( -0.422 -0.244 3.411) 3.445 8.122 ( -4.170 -2.408 -13.114) 13.970 8.163 ( 7.899 4.560 4.770) 10.293 8.507 ( -0.808 -0.466 -19.751) 19.773 8.836 ( -4.197 -2.423 6.179) 7.853 8.944 ( 1.065 0.615 6.740) 6.851 9.238 ( -2.608 -1.506 14.559) 14.867 9.332 ( 2.178 1.257 -21.562) 21.708 9.654 ( 0.123 0.071 0.016) 0.143 9.761 ( 0.120 0.069 2.885) 2.888 10.033 ( -2.581 -1.490 1.048) 3.159 10.135 ( -8.940 -5.161 3.091) 10.776 10.219 ( -4.280 -2.471 5.103) 7.103 10.775 ( 5.007 2.891 3.810) 6.924 10.976 ( 3.262 1.883 1.521) 4.062 11.135 ( 3.888 2.245 -1.853) 4.857 11.138 ( 3.744 2.161 -7.639) 8.777 11.449 ( 0.126 0.073 -1.191) 1.199 11.638 ( 6.766 3.906 7.106) 10.561 11.996 ( -7.231 -4.175 -4.480) 9.475 12.068 ( -2.799 -1.616 0.594) 3.286 12.382 ( 4.738 2.736 -4.901) 7.345 13.220 ( -8.783 -5.071 -0.921) 10.184 13.318 ( 5.360 3.095 4.444) 7.620 13.614 ( -3.203 -1.849 -10.962) 11.570 15.495 ( 0.163 0.094 0.148) 0.239 15.755 ( 5.020 2.898 6.424) 8.653 16.118 ( -1.199 -0.692 -7.049) 7.184 16.354 ( 3.679 2.124 -3.863) 5.742 16.497 ( 0.816 0.471 5.398) 5.479 16.629 ( -10.611 -6.126 7.224) 14.224 16.938 ( 1.051 0.607 9.275) 9.354 17.185 ( -12.430 -7.176 8.475) 16.668 17.516 ( -0.837 -0.483 -4.453) 4.556 17.522 ( 1.792 1.035 4.820) 5.245 18.138 ( 9.807 5.662 13.565) 17.670 18.319 ( -3.173 -1.832 -8.939) 9.661 ======================= Grid point 79 (25/65) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -23.712 -13.690 3.520) 27.606 2.418 ( -19.568 -11.298 9.429) 24.484 2.654 ( 5.845 3.374 21.729) 22.752 2.800 ( -5.631 -3.251 9.193) 11.261 4.189 ( -12.950 -7.477 -3.898) 15.453 4.255 ( -3.836 -2.215 -12.216) 12.994 4.424 ( 7.910 4.567 -7.211) 11.637 4.501 ( 8.038 4.641 -2.063) 9.509 4.548 ( -2.337 -1.349 -1.885) 3.292 4.618 ( 2.533 1.462 -8.292) 8.792 4.747 ( 1.882 1.086 -5.551) 5.961 4.931 ( 1.816 1.048 1.273) 2.453 4.976 ( 5.091 2.940 -7.091) 9.211 5.038 ( -1.148 -0.663 17.408) 17.458 5.211 ( 1.212 0.700 1.176) 1.828 5.487 ( -0.949 -0.548 -4.274) 4.412 5.488 ( 13.661 7.887 23.340) 28.171 5.925 ( -6.433 -3.714 5.591) 9.297 5.989 ( -6.208 -3.584 1.890) 7.413 6.177 ( -1.565 -0.904 3.667) 4.088 6.202 ( -1.414 -0.816 3.073) 3.480 6.699 ( -8.797 -5.079 16.419) 19.307 6.882 ( -1.379 -0.796 3.090) 3.476 6.950 ( 3.441 1.987 -3.488) 5.288 7.126 ( 10.286 5.939 -3.721) 12.447 7.191 ( 1.949 1.125 -2.249) 3.181 7.406 ( -3.587 -2.071 -10.511) 11.298 7.601 ( 7.978 4.606 -1.470) 9.329 7.685 ( 0.023 0.013 1.535) 1.536 7.716 ( -1.803 -1.041 -23.825) 23.915 8.257 ( 1.145 0.661 -19.818) 19.862 8.307 ( 4.953 2.860 12.568) 13.808 8.377 ( 7.618 4.398 4.348) 9.812 8.775 ( -5.387 -3.110 0.561) 6.245 9.027 ( -1.295 -0.748 8.845) 8.970 9.161 ( 5.247 3.029 -19.892) 20.794 9.370 ( -3.039 -1.755 16.671) 17.036 9.670 ( 2.907 1.678 -1.076) 3.525 9.795 ( 0.075 0.043 3.002) 3.003 10.006 ( -5.893 -3.402 -1.234) 6.916 10.018 ( -2.171 -1.254 2.606) 3.616 10.205 ( -4.483 -2.588 6.186) 8.066 10.920 ( 5.573 3.217 4.134) 7.648 10.960 ( -1.102 -0.636 -3.569) 3.789 11.075 ( 0.650 0.375 -10.166) 10.194 11.248 ( 4.270 2.465 4.309) 6.548 11.393 ( -1.056 -0.610 -5.912) 6.037 11.725 ( -3.059 -1.766 -10.823) 11.385 11.910 ( 2.310 1.333 9.863) 10.217 12.058 ( -0.793 -0.458 2.119) 2.308 12.388 ( 2.215 1.279 -5.780) 6.321 13.068 ( -7.163 -4.136 0.373) 8.280 13.460 ( -2.605 -1.504 -6.689) 7.334 13.498 ( 8.091 4.671 4.784) 10.496 15.463 ( -1.876 -1.083 -3.526) 4.139 15.890 ( 0.793 0.458 6.470) 6.534 16.025 ( -0.274 -0.158 -7.060) 7.067 16.332 ( -0.891 -0.514 -5.410) 5.507 16.546 ( -6.012 -3.471 7.219) 10.016 16.573 ( 0.242 0.140 5.904) 5.910 17.050 ( -11.320 -6.536 5.415) 14.148 17.057 ( -0.392 -0.226 10.532) 10.542 17.451 ( -1.143 -0.660 -3.646) 3.877 17.614 ( 2.099 1.212 4.931) 5.495 18.112 ( -6.935 -4.004 -11.422) 13.949 18.424 ( 7.350 4.244 9.370) 12.643 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -26.519 -15.311 0.446) 30.625 1.934 ( -29.088 -16.794 2.426) 33.676 3.051 ( 3.179 1.835 19.162) 19.510 3.087 ( 11.580 6.686 21.832) 25.601 3.509 ( -37.668 -21.748 -16.477) 46.512 4.195 ( 3.406 1.966 -5.778) 6.989 4.290 ( -5.217 -3.012 -13.874) 15.126 4.481 ( -2.273 -1.312 -8.563) 8.956 4.589 ( 4.067 2.348 -4.767) 6.692 4.659 ( 7.090 4.093 -1.005) 8.248 4.754 ( 2.100 1.213 -0.331) 2.448 4.897 ( -5.662 -3.269 2.288) 6.926 4.985 ( 1.995 1.152 -3.115) 3.875 5.212 ( 3.127 1.805 10.362) 10.973 5.241 ( -0.955 -0.551 -0.566) 1.240 5.551 ( 10.504 6.065 -0.864) 12.160 5.810 ( 3.200 1.848 7.952) 8.768 5.832 ( -10.890 -6.287 2.634) 12.847 6.052 ( 5.604 3.236 15.258) 16.574 6.151 ( -5.008 -2.891 2.018) 6.125 6.242 ( 2.314 1.336 -0.032) 2.673 6.634 ( -13.715 -7.918 10.413) 18.953 6.884 ( -4.739 -2.736 -13.747) 14.796 6.963 ( 2.334 1.347 7.318) 7.798 7.168 ( 2.681 1.548 -8.943) 9.464 7.195 ( -0.172 -0.100 -11.802) 11.804 7.304 ( 3.949 2.280 14.514) 15.213 7.585 ( 9.017 5.206 -14.786) 18.084 7.671 ( -2.326 -1.343 2.861) 3.924 7.852 ( 16.383 9.459 2.833) 19.128 8.055 ( 0.441 0.255 -17.779) 17.786 8.470 ( -1.620 -0.935 6.706) 6.962 8.603 ( 9.568 5.524 7.005) 13.082 8.741 ( 3.828 2.210 0.023) 4.420 9.069 ( 3.308 1.910 -7.459) 8.380 9.125 ( 2.729 1.576 3.993) 5.086 9.457 ( -6.452 -3.725 12.282) 14.365 9.736 ( 5.954 3.437 -2.162) 7.207 9.825 ( -2.172 -1.254 2.583) 3.601 9.922 ( 1.303 0.752 -2.470) 2.892 9.987 ( -3.972 -2.293 1.040) 4.703 10.188 ( -5.065 -2.924 5.808) 8.242 10.908 ( -1.527 -0.882 -0.447) 1.819 10.943 ( -0.706 -0.407 -11.649) 11.677 11.062 ( 3.957 2.285 4.657) 6.524 11.250 ( -3.165 -1.828 -5.173) 6.334 11.392 ( 1.734 1.001 4.240) 4.689 11.489 ( -7.794 -4.500 -8.881) 12.644 12.070 ( 1.121 0.647 -0.402) 1.355 12.106 ( 7.112 4.106 6.228) 10.307 12.322 ( -0.904 -0.522 -8.051) 8.118 12.960 ( -5.680 -3.279 0.134) 6.560 13.370 ( -2.322 -1.340 -1.962) 3.322 13.704 ( 8.936 5.159 3.793) 10.994 15.356 ( -4.063 -2.346 -4.854) 6.750 15.877 ( -9.237 -5.333 4.397) 11.537 15.949 ( 0.697 0.402 -7.039) 7.085 16.276 ( 2.018 1.165 -3.108) 3.885 16.558 ( -1.288 -0.744 4.801) 5.026 16.630 ( -1.071 -0.618 5.405) 5.545 16.898 ( -10.469 -6.044 2.927) 12.438 17.155 ( -2.254 -1.302 10.945) 11.250 17.397 ( -1.258 -0.726 -2.083) 2.540 17.699 ( 1.228 0.709 4.220) 4.452 17.818 ( -10.136 -5.852 -12.912) 17.427 18.613 ( 5.103 2.946 4.465) 7.393 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -26.413 -15.250 7.285) 31.357 1.519 ( -27.790 -16.044 13.598) 34.851 2.540 ( -44.190 -25.513 -11.447) 52.295 3.309 ( 0.764 0.441 13.226) 13.255 3.484 ( 5.807 3.353 13.424) 15.006 4.035 ( 0.299 0.173 -13.480) 13.484 4.243 ( 5.381 3.107 -0.181) 6.216 4.370 ( -2.549 -1.472 -3.374) 4.478 4.543 ( -0.710 -0.410 -5.717) 5.775 4.660 ( -6.460 -3.730 1.107) 7.542 4.808 ( 0.306 0.177 3.801) 3.817 4.888 ( 3.143 1.815 -0.782) 3.712 4.978 ( -0.261 -0.151 -0.766) 0.823 5.189 ( -1.160 -0.670 -3.380) 3.635 5.364 ( 2.581 1.490 6.872) 7.491 5.669 ( -6.827 -3.942 -0.218) 7.887 5.774 ( 8.252 4.764 4.529) 10.550 5.902 ( 1.914 1.105 -1.333) 2.581 6.063 ( -6.108 -3.526 0.922) 7.112 6.286 ( 6.183 3.570 4.843) 8.628 6.300 ( 5.153 2.975 -1.293) 6.089 6.474 ( -11.681 -6.744 4.234) 14.137 6.542 ( -10.634 -6.140 -13.869) 18.524 7.067 ( -0.470 -0.272 1.800) 1.881 7.125 ( 1.586 0.916 4.636) 4.985 7.157 ( 5.876 3.393 -8.238) 10.673 7.590 ( 9.417 5.437 -2.038) 11.063 7.643 ( 6.156 3.554 11.948) 13.903 7.685 ( -0.848 -0.490 4.850) 4.948 7.843 ( -1.012 -0.584 -17.921) 17.959 8.199 ( 13.741 7.934 6.275) 17.063 8.440 ( -2.189 -1.264 -1.838) 3.126 8.843 ( 7.564 4.367 -7.103) 11.258 8.858 ( 10.945 6.319 2.133) 12.817 9.094 ( 4.821 2.784 1.776) 5.844 9.247 ( 2.434 1.405 8.450) 8.906 9.402 ( -6.103 -3.523 -2.616) 7.517 9.714 ( -3.847 -2.221 -8.945) 9.987 9.785 ( 0.992 0.573 -6.186) 6.291 9.925 ( 0.215 0.124 -0.285) 0.378 10.041 ( 1.156 0.667 14.154) 14.217 10.155 ( -3.033 -1.751 2.612) 4.369 10.800 ( -2.044 -1.180 -8.275) 8.605 10.900 ( -2.438 -1.408 4.521) 5.326 11.132 ( -2.682 -1.548 -4.859) 5.762 11.170 ( 2.713 1.566 3.608) 4.778 11.292 ( -5.790 -3.343 -2.921) 7.296 11.446 ( -2.341 -1.352 5.624) 6.240 12.097 ( 3.847 2.221 -2.558) 5.126 12.186 ( -0.891 -0.515 -9.150) 9.208 12.309 ( 5.168 2.984 9.671) 11.364 12.843 ( -6.454 -3.726 -2.309) 7.801 13.314 ( -3.511 -2.027 0.462) 4.080 13.891 ( 8.441 4.873 0.907) 9.788 15.241 ( -4.200 -2.425 -0.618) 4.889 15.720 ( -10.980 -6.339 3.277) 13.095 15.895 ( 1.661 0.959 -5.793) 6.102 16.311 ( 2.808 1.621 -0.547) 3.289 16.594 ( 0.933 0.539 2.290) 2.530 16.652 ( -2.518 -1.454 4.281) 5.175 16.750 ( -8.640 -4.989 2.262) 10.230 17.220 ( -4.217 -2.435 11.053) 12.078 17.360 ( -1.636 -0.944 -0.330) 1.917 17.475 ( -11.281 -6.513 -12.048) 17.744 17.745 ( -0.182 -0.105 2.179) 2.189 18.712 ( 3.578 2.066 -0.817) 4.212 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -32.714 -18.888 -4.985) 38.103 1.053 ( -22.551 -13.020 21.889) 34.017 1.913 ( -37.017 -21.372 41.646) 59.678 3.410 ( -1.550 -0.895 6.908) 7.137 3.447 ( -7.233 -4.176 -5.855) 10.199 4.201 ( 15.647 9.034 6.121) 19.076 4.304 ( -0.728 -0.420 -2.225) 2.379 4.363 ( 6.580 3.799 1.231) 7.696 4.482 ( 1.271 0.734 -6.122) 6.296 4.545 ( -7.133 -4.118 1.912) 8.456 4.794 ( -6.194 -3.576 1.136) 7.242 4.900 ( 1.030 0.595 -4.782) 4.928 4.958 ( 1.794 1.036 -4.597) 5.042 5.178 ( -2.134 -1.232 5.238) 5.788 5.459 ( 0.918 0.530 4.491) 4.614 5.519 ( -8.129 -4.693 1.318) 9.479 5.804 ( -5.476 -3.161 -10.270) 12.060 5.927 ( 3.278 1.893 -1.503) 4.073 5.928 ( -8.908 -5.143 -2.177) 10.514 6.300 ( 1.689 0.975 -0.882) 2.141 6.310 ( 0.640 0.370 -9.045) 9.075 6.418 ( 2.535 1.464 0.291) 2.942 6.432 ( 5.046 2.913 0.682) 5.866 7.148 ( 1.295 0.747 15.416) 15.488 7.184 ( 6.401 3.695 -7.657) 10.642 7.241 ( 1.273 0.735 6.278) 6.447 7.589 ( -6.361 -3.673 -10.056) 12.453 7.637 ( 5.095 2.941 -5.597) 8.120 7.762 ( 2.491 1.438 1.212) 3.122 7.936 ( 1.409 0.814 16.380) 16.461 8.365 ( 0.990 0.572 -14.169) 14.215 8.460 ( 7.903 4.563 4.971) 10.392 8.707 ( -5.453 -3.148 -28.122) 28.818 8.982 ( 8.043 4.644 -7.859) 12.166 9.128 ( -1.947 -1.124 -24.954) 25.055 9.296 ( 3.190 1.842 12.618) 13.144 9.387 ( 2.477 1.430 6.193) 6.821 9.606 ( -4.305 -2.486 5.457) 7.382 9.657 ( -2.396 -1.383 -3.098) 4.153 10.001 ( 6.401 3.696 -0.886) 7.444 10.062 ( -5.463 -3.154 0.980) 6.384 10.252 ( 2.685 1.550 4.317) 5.315 10.702 ( -1.467 -0.847 -3.216) 3.635 10.877 ( -5.719 -3.302 2.935) 7.226 11.089 ( 0.546 0.315 1.895) 1.997 11.212 ( -0.950 -0.548 -2.408) 2.646 11.238 ( -0.978 -0.564 5.391) 5.508 11.428 ( -5.470 -3.158 3.809) 7.376 12.153 ( 5.890 3.401 -3.326) 7.571 12.182 ( 4.242 2.449 6.139) 7.854 12.613 ( 12.304 7.104 25.360) 29.069 12.671 ( -7.469 -4.312 -5.498) 10.227 13.240 ( -5.233 -3.021 0.613) 6.074 14.015 ( 6.450 3.724 -3.338) 8.162 15.236 ( -0.700 -0.404 9.438) 9.473 15.588 ( -8.009 -4.624 3.946) 10.054 15.916 ( 5.515 3.184 1.792) 6.616 16.342 ( 0.465 0.268 0.779) 0.946 16.595 ( -1.791 -1.034 -4.316) 4.786 16.639 ( -3.328 -1.921 3.164) 4.978 16.697 ( -0.838 -0.484 6.267) 6.341 17.161 ( -8.793 -5.077 -6.325) 11.962 17.254 ( -5.910 -3.412 11.735) 13.575 17.353 ( -1.168 -0.675 1.648) 2.130 17.742 ( -0.898 -0.518 -0.715) 1.259 18.715 ( 1.201 0.694 -7.408) 7.537 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 0.000 -13.885 38.871) 41.277 2.303 ( 0.000 4.313 35.513) 35.774 3.325 ( 0.000 -10.804 3.669) 11.410 3.656 ( -0.000 6.884 8.405) 10.864 3.700 ( -0.000 -4.150 -21.189) 21.591 4.051 ( -0.000 17.999 23.391) 29.515 4.207 ( 0.000 4.850 13.169) 14.034 4.399 ( -0.000 -4.397 -18.928) 19.432 4.417 ( 0.000 -2.368 4.041) 4.683 4.523 ( -0.000 1.661 -1.868) 2.500 4.676 ( -0.000 7.420 -1.407) 7.552 4.817 ( 0.000 -18.905 -1.367) 18.955 4.865 ( -0.000 16.747 -8.913) 18.972 5.032 ( 0.000 -9.323 13.790) 16.646 5.205 ( -0.000 3.813 4.980) 6.272 5.353 ( -0.000 9.118 3.243) 9.678 5.535 ( -0.000 14.829 -1.006) 14.863 5.800 ( -0.000 0.668 -8.953) 8.978 5.906 ( 0.000 -0.763 9.877) 9.906 6.386 ( 0.000 -12.348 -1.981) 12.506 6.527 ( 0.000 -7.661 -0.499) 7.677 6.699 ( 0.000 -3.168 18.398) 18.669 6.790 ( 0.000 -4.511 6.694) 8.072 6.868 ( -0.000 7.887 -7.890) 11.156 6.956 ( -0.000 2.585 -0.056) 2.585 7.224 ( 0.000 -5.426 -9.947) 11.331 7.403 ( -0.000 6.168 -2.854) 6.796 7.588 ( -0.000 0.096 -13.246) 13.247 7.687 ( -0.000 4.883 -6.262) 7.941 8.008 ( 0.000 -1.125 10.471) 10.531 8.015 ( -0.000 3.271 7.496) 8.179 8.258 ( 0.000 -9.954 -22.007) 24.154 8.498 ( -0.000 4.253 -22.239) 22.642 8.871 ( 0.000 -4.600 7.225) 8.565 8.951 ( 0.000 2.290 10.168) 10.422 9.277 ( 0.000 -2.125 13.831) 13.993 9.306 ( -0.000 1.082 -22.193) 22.219 9.643 ( 0.000 -4.350 1.793) 4.705 9.791 ( -0.000 6.845 3.007) 7.476 10.056 ( 0.000 -10.308 0.873) 10.345 10.303 ( -0.000 5.683 1.407) 5.854 10.317 ( 0.000 -8.129 1.751) 8.315 10.685 ( 0.000 -3.565 5.436) 6.501 10.895 ( -0.000 8.838 5.874) 10.612 10.965 ( 0.000 -3.600 -7.479) 8.300 11.160 ( -0.000 12.628 -7.232) 14.552 11.468 ( 0.000 -1.045 4.515) 4.634 11.528 ( -0.000 2.294 4.566) 5.110 12.098 ( 0.000 -4.887 -2.052) 5.300 12.140 ( 0.000 -1.891 -4.901) 5.253 12.289 ( -0.000 2.491 0.436) 2.529 13.209 ( -0.000 4.280 3.332) 5.424 13.386 ( 0.000 -8.152 -5.190) 9.664 13.660 ( -0.000 -1.538 -13.073) 13.163 15.518 ( 0.000 -0.772 4.042) 4.115 15.645 ( -0.000 6.869 4.029) 7.964 16.150 ( 0.000 -3.312 -4.702) 5.752 16.280 ( -0.000 4.903 -4.671) 6.772 16.484 ( 0.000 0.630 5.717) 5.751 16.843 ( 0.000 -1.139 6.265) 6.367 16.879 ( 0.000 -1.155 9.358) 9.429 17.473 ( 0.000 -6.682 7.286) 9.886 17.477 ( -0.000 -1.238 -5.207) 5.352 17.530 ( 0.000 -6.437 7.962) 10.239 17.915 ( -0.000 8.991 13.659) 16.352 18.369 ( -0.000 0.847 -5.904) 5.965 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 1.929 -13.945 35.887) 38.549 2.675 ( -2.221 0.346 28.643) 28.731 3.059 ( -24.545 -6.880 4.164) 25.829 3.285 ( -19.742 -7.197 -13.933) 25.212 3.967 ( 21.393 3.398 -0.147) 21.662 4.145 ( 1.413 3.215 -12.527) 13.010 4.210 ( 6.212 6.919 -6.962) 11.616 4.426 ( 6.719 -5.251 0.458) 8.540 4.487 ( 2.081 -0.826 -3.986) 4.572 4.617 ( -2.475 -0.952 1.715) 3.158 4.731 ( 6.940 -2.345 -1.745) 7.531 4.870 ( -2.983 8.009 -5.362) 10.089 4.916 ( 3.944 11.253 22.708) 25.648 5.139 ( 0.842 -2.672 11.355) 11.695 5.206 ( -6.722 10.948 13.310) 18.499 5.386 ( -9.438 1.794 1.169) 9.678 5.605 ( -2.842 -0.588 -5.934) 6.605 5.834 ( 11.036 13.487 -0.366) 17.430 6.030 ( -0.457 0.905 11.073) 11.119 6.278 ( -1.220 -10.158 0.315) 10.236 6.367 ( -7.851 -8.329 -2.346) 11.684 6.801 ( -0.936 0.028 6.958) 7.021 6.868 ( 1.694 -0.538 2.269) 2.883 6.910 ( 1.920 -0.285 8.281) 8.506 6.961 ( 0.329 -2.404 -1.834) 3.042 7.099 ( 4.125 -3.408 -6.804) 8.656 7.393 ( -1.772 1.242 -9.710) 9.949 7.493 ( 3.381 7.859 -6.405) 10.688 7.672 ( -0.082 4.819 -2.097) 5.256 7.890 ( -5.632 -8.703 -21.657) 24.010 8.098 ( 5.035 -5.202 -0.416) 7.251 8.162 ( 5.066 2.070 7.064) 8.936 8.302 ( 0.433 6.178 -15.427) 16.623 8.878 ( -0.754 -5.164 1.632) 5.468 9.037 ( -2.243 3.300 -4.223) 5.810 9.104 ( 1.374 0.106 -7.747) 7.869 9.410 ( 0.006 -5.459 15.228) 16.176 9.629 ( -0.146 -4.119 1.810) 4.502 9.854 ( -3.853 4.854 3.437) 7.087 10.021 ( 2.086 -4.808 2.880) 5.980 10.191 ( -5.735 -5.409 -4.228) 8.945 10.337 ( -3.590 4.030 2.604) 5.993 10.759 ( 4.392 -2.268 5.033) 7.054 10.887 ( 4.107 -4.479 -6.443) 8.857 11.036 ( 2.286 7.766 0.404) 8.105 11.170 ( 0.481 11.239 -5.326) 12.447 11.465 ( -3.613 -0.941 0.546) 3.774 11.617 ( 5.503 2.006 0.345) 5.867 12.018 ( -4.359 -4.234 -0.606) 6.107 12.081 ( -0.611 -1.780 -0.211) 1.893 12.340 ( 1.424 1.081 2.142) 2.790 13.218 ( -3.004 -5.751 -5.033) 8.211 13.331 ( 3.317 3.714 3.786) 6.255 13.508 ( -0.891 -0.891 -10.224) 10.301 15.536 ( -3.040 0.383 2.736) 4.108 15.780 ( 4.652 5.865 4.195) 8.582 16.065 ( -1.928 -1.399 -4.746) 5.310 16.291 ( 2.412 4.061 -3.699) 6.000 16.564 ( 0.230 0.717 6.883) 6.924 16.815 ( -10.056 -3.361 7.024) 12.718 17.027 ( 3.340 -0.711 10.738) 11.268 17.361 ( -8.624 -7.145 3.976) 11.884 17.476 ( -0.744 -6.231 0.724) 6.317 17.562 ( 0.686 1.111 3.469) 3.707 18.131 ( 6.171 -1.723 2.469) 6.866 18.322 ( -1.646 7.266 -0.128) 7.451 ======================= Grid point 87 (31/65) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -21.991 -18.092 3.922) 28.746 2.752 ( -16.425 -10.584 5.762) 20.372 2.829 ( -9.138 -3.849 20.207) 22.508 3.123 ( -4.271 7.204 27.095) 28.360 4.032 ( 5.405 -3.408 -13.112) 14.586 4.220 ( 15.185 6.836 -6.724) 17.959 4.248 ( 5.254 -10.354 -5.342) 12.781 4.358 ( -5.369 -7.800 -8.278) 12.578 4.501 ( -6.639 0.280 -3.775) 7.643 4.579 ( 3.221 5.296 0.904) 6.264 4.796 ( -2.561 5.735 -3.534) 7.207 4.826 ( 6.833 2.414 -0.330) 7.255 5.028 ( -7.178 4.951 3.409) 9.363 5.189 ( -1.098 -1.854 7.621) 7.919 5.215 ( -4.171 2.160 -4.178) 6.287 5.548 ( -5.363 5.731 0.684) 7.879 5.676 ( 7.941 11.778 21.166) 25.491 6.006 ( 1.237 0.364 2.915) 3.188 6.061 ( -5.573 -5.057 2.899) 8.065 6.183 ( -1.585 -3.722 -0.437) 4.069 6.300 ( -3.306 3.346 7.111) 8.526 6.828 ( 4.056 0.474 -9.380) 10.230 6.899 ( 2.169 -2.204 0.139) 3.095 6.949 ( -1.407 -2.542 12.404) 12.739 7.004 ( 1.864 -3.556 1.850) 4.420 7.138 ( 6.769 0.551 1.023) 6.868 7.273 ( 2.294 -0.895 -8.929) 9.262 7.491 ( -4.326 -4.220 -18.297) 19.269 7.573 ( 0.798 9.181 -4.170) 10.115 7.721 ( 0.688 2.785 2.393) 3.736 7.977 ( 4.294 -1.732 -17.760) 18.353 8.324 ( 6.936 0.384 5.786) 9.041 8.381 ( 7.672 5.255 3.547) 9.952 8.807 ( -4.363 -3.261 -2.211) 5.879 8.918 ( 4.212 1.732 -12.303) 13.119 9.131 ( -1.130 -1.449 5.396) 5.700 9.526 ( 4.108 -8.450 8.604) 12.740 9.630 ( -2.077 -1.468 5.888) 6.414 9.855 ( -2.765 -1.620 3.845) 5.006 10.015 ( -5.790 0.790 -7.602) 9.589 10.087 ( -0.720 3.261 4.425) 5.543 10.337 ( -5.327 2.827 3.392) 6.919 10.787 ( 4.982 -6.677 -6.169) 10.366 10.916 ( 6.068 -1.642 3.752) 7.321 11.030 ( -1.473 8.000 -8.910) 12.064 11.282 ( 3.593 5.595 4.525) 8.043 11.384 ( -5.304 -1.821 -1.349) 5.768 11.642 ( -0.193 0.476 -6.329) 6.349 11.968 ( 0.124 -1.698 3.243) 3.662 12.071 ( -0.162 -0.486 0.339) 0.614 12.363 ( -1.217 -0.095 0.508) 1.322 13.078 ( -2.942 -4.262 -4.359) 6.768 13.408 ( -0.607 -0.145 -4.803) 4.843 13.481 ( 6.627 4.546 3.768) 8.876 15.494 ( -5.793 -0.494 0.482) 5.834 15.930 ( 4.078 3.191 4.410) 6.801 15.976 ( -2.259 0.316 -4.911) 5.415 16.293 ( -0.264 3.112 -4.643) 5.596 16.648 ( -0.329 0.055 7.186) 7.193 16.707 ( -10.845 -4.294 6.369) 13.290 17.163 ( -1.764 -5.537 9.513) 11.148 17.230 ( -8.373 -5.366 7.626) 12.532 17.422 ( -0.596 -1.467 -2.139) 2.661 17.633 ( 2.762 -0.083 3.445) 4.416 18.036 ( -4.106 -4.548 -9.493) 11.298 18.471 ( 4.129 7.055 5.261) 9.721 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -25.679 -17.897 6.640) 31.997 2.352 ( -31.093 -6.027 8.415) 32.771 3.115 ( 6.873 -9.367 21.838) 24.736 3.428 ( -3.481 9.021 21.194) 23.296 3.744 ( -33.166 -13.435 -9.703) 37.076 3.984 ( 8.145 -10.435 -9.970) 16.572 4.141 ( -3.536 -7.283 -7.462) 11.010 4.381 ( 3.995 1.476 -6.452) 7.731 4.423 ( 11.135 5.108 -5.526) 13.439 4.701 ( -0.874 8.093 0.576) 8.161 4.816 ( -0.045 10.847 1.020) 10.895 4.930 ( 2.331 -2.308 2.363) 4.042 4.978 ( -4.922 -1.060 1.992) 5.415 5.222 ( 2.103 1.648 -3.458) 4.370 5.264 ( 3.180 1.156 4.710) 5.800 5.528 ( -1.346 7.526 -1.100) 7.724 5.872 ( -3.711 -4.887 4.456) 7.584 5.966 ( -5.883 -0.287 3.884) 7.055 6.082 ( 4.843 -1.461 3.776) 6.313 6.164 ( 0.679 -1.640 -1.277) 2.187 6.334 ( -7.365 7.950 2.039) 11.028 6.738 ( -3.457 -3.916 -10.458) 11.689 6.868 ( -8.948 -1.360 1.380) 9.155 6.911 ( 3.296 -10.555 -5.290) 12.258 7.060 ( 1.373 -0.345 3.738) 3.997 7.205 ( 0.915 8.829 -3.307) 9.473 7.286 ( 10.348 2.120 -7.066) 12.708 7.424 ( 10.205 -0.992 9.910) 14.259 7.604 ( 5.807 1.991 -8.214) 10.255 7.815 ( 2.470 3.616 2.749) 5.170 7.902 ( 2.904 5.326 -3.377) 6.943 8.468 ( 7.476 0.034 -0.144) 7.478 8.581 ( 9.564 4.981 3.040) 11.204 8.692 ( -2.628 0.585 -5.468) 6.095 8.941 ( 6.017 1.575 1.278) 6.350 9.164 ( 1.896 -6.454 4.929) 8.339 9.549 ( 6.038 -4.514 -10.088) 12.594 9.648 ( -5.497 -1.236 6.941) 8.940 9.846 ( 0.237 -5.286 -1.092) 5.402 9.894 ( -4.007 1.933 0.890) 4.537 10.149 ( -5.036 9.984 4.557) 12.075 10.307 ( -6.376 0.601 2.719) 6.958 10.724 ( 5.019 -8.832 -5.322) 11.468 10.993 ( -1.395 6.290 -2.301) 6.841 11.026 ( 6.013 -0.641 1.030) 6.134 11.272 ( -6.724 -1.197 -0.907) 6.890 11.388 ( 0.628 -3.572 3.611) 5.118 11.550 ( -5.279 4.091 -0.350) 6.688 12.002 ( 3.453 -2.580 -2.150) 4.816 12.098 ( 2.935 3.962 -0.941) 5.019 12.329 ( -3.069 -1.097 1.764) 3.706 12.970 ( -2.738 -2.102 -4.306) 5.519 13.373 ( -0.912 -0.080 -0.192) 0.936 13.651 ( 8.439 3.687 1.816) 9.386 15.398 ( -7.220 -1.546 0.765) 7.423 15.897 ( -1.906 0.941 -5.203) 5.620 15.998 ( -4.473 -2.345 4.781) 6.954 16.250 ( -0.483 5.422 -4.186) 6.867 16.629 ( -5.168 -3.200 4.124) 7.345 16.707 ( -1.604 -1.512 6.426) 6.794 17.020 ( -10.414 -10.676 3.445) 15.306 17.309 ( -1.570 -0.114 10.354) 10.473 17.392 ( -0.838 -0.266 -0.577) 1.052 17.665 ( 0.079 -6.744 -2.375) 7.150 17.834 ( -7.369 1.377 -4.143) 8.565 18.600 ( 4.024 4.052 -0.002) 5.711 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -25.068 -15.762 15.476) 33.412 1.963 ( -33.400 -10.687 5.455) 35.490 3.041 ( -42.259 -7.285 13.734) 45.028 3.283 ( 6.194 -16.740 7.573) 19.390 3.750 ( -6.155 2.086 3.277) 7.278 3.816 ( 11.806 -0.430 -2.919) 12.169 4.114 ( 3.907 -3.010 4.261) 6.518 4.375 ( 0.019 4.381 -3.210) 5.432 4.512 ( 1.876 3.926 -3.751) 5.745 4.690 ( -4.226 2.974 -1.902) 5.507 4.862 ( -2.650 -3.523 0.596) 4.449 4.946 ( -0.264 4.942 0.630) 4.989 4.979 ( -2.516 2.658 2.481) 4.421 5.193 ( -0.743 2.042 -0.649) 2.268 5.361 ( 5.672 -1.332 1.098) 5.929 5.613 ( 4.870 3.891 -1.551) 6.424 5.806 ( -2.281 -6.845 3.426) 7.987 5.930 ( -4.381 3.818 -3.252) 6.659 6.073 ( -2.007 -3.038 -5.072) 6.243 6.177 ( 7.433 -1.610 -3.447) 8.350 6.308 ( -3.348 4.571 -1.002) 5.754 6.447 ( -7.974 -6.963 -10.260) 14.742 6.669 ( -13.887 -0.804 -2.827) 14.195 6.926 ( 8.554 -4.575 -0.120) 9.702 7.134 ( 0.481 -0.021 8.940) 8.953 7.275 ( 3.887 8.498 -4.500) 10.372 7.409 ( 8.036 8.386 -2.617) 11.906 7.598 ( 5.744 -0.970 -8.161) 10.027 7.722 ( 7.342 -1.524 7.509) 10.612 7.818 ( -0.007 3.555 9.094) 9.764 8.093 ( 10.460 -1.409 7.238) 12.798 8.485 ( -1.461 8.251 -6.803) 10.794 8.637 ( 5.052 0.116 -11.640) 12.690 8.754 ( 8.259 4.107 -1.139) 9.294 9.120 ( 4.325 -8.017 -2.348) 9.407 9.147 ( 5.264 -2.773 7.429) 9.518 9.421 ( -1.026 6.886 -10.371) 12.491 9.618 ( -1.890 -4.977 -2.354) 5.821 9.801 ( 0.289 2.404 -1.856) 3.051 9.883 ( -1.871 -4.554 2.730) 5.629 10.214 ( -4.479 2.326 0.994) 5.144 10.240 ( -5.617 3.461 4.401) 7.931 10.683 ( 3.902 -6.518 -1.501) 7.743 11.034 ( -2.455 5.748 4.489) 7.695 11.071 ( 2.977 -2.792 -3.048) 5.094 11.183 ( -3.951 0.368 0.876) 4.064 11.353 ( -4.364 -4.892 5.871) 8.800 11.566 ( -4.208 2.033 5.008) 6.850 12.003 ( 4.705 0.410 -4.002) 6.190 12.126 ( 1.783 3.132 -4.484) 5.753 12.392 ( 3.824 -0.075 11.910) 12.510 12.852 ( -4.872 -0.729 -6.326) 8.018 13.356 ( -2.823 -0.743 1.338) 3.211 13.795 ( 8.877 2.319 -1.633) 9.319 15.327 ( -5.644 -0.988 5.457) 7.913 15.806 ( -4.244 -3.511 -2.752) 6.157 15.925 ( -7.860 1.894 3.467) 8.797 16.294 ( 2.895 5.100 -0.673) 5.903 16.592 ( -1.149 -2.645 0.267) 2.896 16.716 ( -2.864 -4.779 4.291) 7.033 16.851 ( -8.148 -7.472 3.033) 11.464 17.342 ( -3.870 -5.979 0.327) 7.129 17.390 ( -0.960 -0.295 1.931) 2.177 17.479 ( -7.974 -0.207 -1.685) 8.153 17.803 ( -3.957 0.473 4.150) 5.753 18.645 ( 3.360 2.398 -5.207) 6.644 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -36.013 -10.870 2.316) 37.688 1.501 ( -20.032 -12.385 25.470) 34.690 2.854 ( -33.842 -1.800 46.180) 57.281 3.237 ( 5.725 -16.498 -4.037) 17.923 3.592 ( -0.220 -4.492 -2.616) 5.203 4.146 ( -0.036 -0.363 -1.740) 1.778 4.178 ( 13.301 7.145 11.443) 18.945 4.381 ( -0.587 4.554 -0.692) 4.644 4.488 ( -3.851 6.008 -1.859) 7.375 4.610 ( -4.998 -2.276 -0.360) 5.504 4.797 ( 0.326 -1.861 -6.063) 6.350 4.901 ( -4.541 2.621 -2.112) 5.653 4.989 ( -6.328 5.093 -0.214) 8.125 5.208 ( -0.174 -4.340 -0.814) 4.419 5.407 ( 3.872 -8.524 0.150) 9.363 5.621 ( -2.924 1.317 4.240) 5.316 5.703 ( -5.607 0.537 -15.100) 16.116 5.893 ( -0.194 0.210 -1.637) 1.662 5.966 ( 0.844 -1.730 -1.891) 2.698 6.163 ( 2.567 -3.397 -9.065) 10.015 6.307 ( 1.289 2.176 1.027) 2.729 6.345 ( 5.126 -2.106 0.506) 5.565 6.515 ( -8.480 5.196 2.451) 10.243 7.005 ( 5.733 -1.426 -1.023) 5.996 7.282 ( 5.373 0.424 -0.121) 5.391 7.321 ( 2.078 2.444 4.608) 5.615 7.493 ( 0.364 1.720 -0.812) 1.937 7.588 ( 1.974 13.136 -7.096) 15.060 7.731 ( 1.002 -10.560 3.614) 11.206 8.075 ( 2.624 -2.349 11.336) 11.870 8.185 ( 0.292 1.896 -8.606) 8.817 8.493 ( 3.033 1.215 -8.031) 8.671 8.522 ( -0.428 3.988 -1.341) 4.229 8.810 ( 2.793 -3.719 -14.183) 14.926 8.895 ( 3.817 3.841 -9.544) 10.973 9.376 ( -1.959 -4.032 1.368) 4.687 9.470 ( 2.211 6.352 3.265) 7.477 9.521 ( 6.727 -4.360 5.282) 9.600 9.786 ( -4.675 6.619 -0.564) 8.123 9.916 ( 7.028 -3.010 2.214) 7.960 10.070 ( -6.863 -4.578 -5.482) 9.905 10.273 ( -0.719 -1.416 1.497) 2.182 10.681 ( 0.188 0.550 -0.930) 1.097 10.991 ( -7.347 -1.116 0.921) 7.488 11.105 ( 2.854 0.528 0.160) 2.906 11.190 ( -1.816 4.445 2.628) 5.473 11.354 ( -3.315 -3.113 8.468) 9.612 11.534 ( -7.277 -3.084 4.053) 8.883 12.047 ( 6.516 2.860 -4.888) 8.634 12.154 ( 4.769 1.003 -1.566) 5.119 12.675 ( -4.645 0.606 -5.139) 6.953 12.723 ( 12.541 2.383 17.261) 21.468 13.305 ( -5.424 -1.338 0.975) 5.671 13.881 ( 7.832 0.757 -5.827) 9.791 15.367 ( -2.061 1.389 9.659) 9.974 15.684 ( -6.418 -6.704 2.678) 9.660 15.959 ( 0.988 8.537 4.945) 9.915 16.358 ( 1.005 2.345 1.513) 2.966 16.549 ( -0.256 -2.382 -3.935) 4.607 16.652 ( -1.707 -9.844 2.100) 10.210 16.777 ( -4.325 -2.481 4.852) 6.957 17.143 ( -5.339 -7.474 -4.607) 10.276 17.389 ( -1.557 -0.455 3.083) 3.484 17.498 ( -4.645 6.651 7.272) 10.895 17.778 ( -5.962 -1.574 4.375) 7.561 18.615 ( 1.584 1.177 -8.666) 8.888 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 0.000 -14.018 33.306) 36.136 2.830 ( 0.000 -15.799 5.775) 16.821 3.225 ( 0.000 -2.230 10.283) 10.522 3.482 ( 0.000 -0.964 8.906) 8.958 3.741 ( -0.000 5.742 -4.308) 7.178 3.973 ( -0.000 1.837 -16.891) 16.991 4.091 ( 0.000 -10.091 -7.030) 12.299 4.388 ( -0.000 7.176 2.508) 7.602 4.414 ( -0.000 0.998 -7.349) 7.416 4.567 ( 0.000 -9.747 4.242) 10.631 4.766 ( -0.000 12.184 -1.050) 12.229 4.876 ( -0.000 1.317 -3.660) 3.890 5.196 ( 0.000 -0.543 5.748) 5.774 5.245 ( -0.000 9.456 11.656) 15.009 5.499 ( -0.000 2.757 6.278) 6.857 5.521 ( -0.000 -1.357 -7.100) 7.229 5.569 ( -0.000 13.335 18.411) 22.733 5.856 ( -0.000 14.171 -1.185) 14.220 6.182 ( 0.000 -7.180 -2.268) 7.530 6.227 ( 0.000 1.260 14.858) 14.911 6.319 ( 0.000 -4.546 0.046) 4.546 6.752 ( -0.000 -2.423 -8.934) 9.256 6.864 ( 0.000 -7.290 -4.715) 8.682 6.885 ( -0.000 7.765 -5.114) 9.298 6.990 ( 0.000 -4.080 0.409) 4.101 7.067 ( 0.000 -6.228 16.679) 17.804 7.309 ( -0.000 1.141 -9.974) 10.040 7.495 ( -0.000 8.524 -1.601) 8.673 7.629 ( 0.000 -9.504 -17.150) 19.607 7.700 ( -0.000 7.539 -3.953) 8.513 7.909 ( -0.000 -4.557 -12.282) 13.100 8.223 ( 0.000 -1.230 9.227) 9.309 8.258 ( -0.000 5.481 -2.896) 6.199 8.826 ( -0.000 -1.120 -5.750) 5.858 8.906 ( 0.000 -4.058 -8.342) 9.277 9.152 ( -0.000 3.147 1.660) 3.558 9.460 ( 0.000 -11.700 5.968) 13.134 9.665 ( 0.000 -3.340 9.049) 9.646 9.977 ( 0.000 -4.509 2.574) 5.192 10.006 ( -0.000 8.453 4.963) 9.802 10.128 ( 0.000 -3.481 -5.865) 6.820 10.419 ( -0.000 4.444 1.722) 4.766 10.716 ( 0.000 -3.492 -4.428) 5.639 10.808 ( 0.000 -2.522 2.938) 3.872 11.042 ( -0.000 8.569 -9.028) 12.447 11.225 ( -0.000 7.510 3.582) 8.321 11.528 ( -0.000 1.736 1.002) 2.004 11.550 ( 0.000 -0.930 -2.239) 2.425 12.010 ( 0.000 -5.070 -0.530) 5.098 12.070 ( 0.000 -0.327 0.190) 0.378 12.378 ( 0.000 0.424 3.449) 3.475 13.118 ( 0.000 -5.446 -6.916) 8.803 13.385 ( -0.000 4.682 3.765) 6.008 13.414 ( -0.000 0.055 -6.283) 6.284 15.609 ( 0.000 0.280 3.791) 3.802 15.831 ( -0.000 6.288 2.766) 6.869 16.022 ( -0.000 -0.755 -4.225) 4.292 16.275 ( -0.000 5.126 -2.904) 5.892 16.652 ( 0.000 0.439 7.817) 7.829 16.971 ( 0.000 -2.265 7.108) 7.460 17.079 ( 0.000 -4.015 10.118) 10.886 17.400 ( -0.000 0.834 -0.144) 0.846 17.435 ( 0.000 -16.838 4.858) 17.525 17.593 ( -0.000 1.146 1.651) 2.010 18.049 ( 0.000 -4.011 -5.235) 6.595 18.428 ( -0.000 9.868 3.703) 10.540 ======================= Grid point 95 (36/65) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -13.529 -17.855 5.173) 22.991 2.915 ( -1.809 -14.143 22.388) 26.543 3.199 ( -17.715 -2.674 9.793) 20.417 3.488 ( -5.797 1.019 15.803) 16.864 3.815 ( 0.223 -4.159 -9.525) 10.396 3.960 ( 11.577 -8.224 -3.721) 14.680 3.983 ( 16.097 3.303 -5.680) 17.387 4.314 ( -6.167 2.888 -6.491) 9.408 4.527 ( 5.503 6.921 1.610) 8.987 4.635 ( 11.246 -3.971 3.098) 12.322 4.720 ( -12.383 1.200 -4.346) 13.179 4.864 ( -0.541 0.552 1.212) 1.437 5.235 ( -0.719 2.362 -1.064) 2.689 5.285 ( -9.082 4.088 0.865) 9.997 5.302 ( -13.581 4.210 3.768) 14.709 5.620 ( 1.863 3.971 -0.104) 4.388 5.896 ( 1.128 10.063 9.111) 13.622 5.985 ( 6.366 7.824 -0.735) 10.113 6.084 ( -2.744 -5.835 -0.250) 6.453 6.183 ( -3.714 -6.727 0.210) 7.688 6.524 ( -3.566 11.157 13.238) 17.676 6.640 ( 4.681 0.128 -10.146) 11.174 6.787 ( 5.191 -3.355 -6.370) 8.876 6.879 ( 3.223 1.836 -6.503) 7.487 6.991 ( 4.772 -3.061 -2.940) 6.386 7.102 ( 3.734 -1.827 -7.484) 8.561 7.241 ( -7.382 -3.895 7.148) 10.989 7.389 ( -4.773 -4.856 -2.794) 7.361 7.519 ( 2.874 -1.304 -8.034) 8.632 7.688 ( 6.939 5.733 -6.200) 10.930 7.899 ( -1.726 8.975 5.011) 10.423 8.281 ( 3.604 0.219 -1.142) 3.787 8.352 ( 5.636 -1.795 7.489) 9.543 8.789 ( -1.664 -3.067 -5.859) 6.819 8.809 ( 2.573 0.296 2.431) 3.552 9.159 ( -0.725 0.289 -1.333) 1.545 9.392 ( 3.224 -10.963 -4.709) 12.360 9.743 ( -0.834 -4.351 9.060) 10.086 9.930 ( -5.152 -1.646 1.679) 5.663 10.020 ( -4.335 0.656 -4.259) 6.112 10.173 ( 3.622 6.893 5.880) 9.757 10.449 ( -2.875 3.383 1.698) 4.753 10.633 ( 0.651 -4.195 -5.731) 7.133 10.847 ( 4.632 -3.025 0.482) 5.553 11.018 ( 0.058 7.885 -4.461) 9.060 11.334 ( 1.779 3.794 4.323) 6.020 11.457 ( -6.385 -0.649 0.878) 6.478 11.598 ( 2.620 1.587 -0.410) 3.090 11.952 ( -0.155 -4.155 -1.624) 4.464 12.073 ( -0.043 0.466 -0.205) 0.511 12.395 ( -1.390 0.128 0.556) 1.503 13.006 ( -0.352 -2.469 -6.497) 6.959 13.377 ( 0.223 0.463 -0.902) 1.038 13.479 ( 3.537 3.508 2.486) 5.567 15.599 ( -6.253 -0.447 2.593) 6.784 15.933 ( 3.009 3.129 0.901) 4.434 15.965 ( -0.364 1.722 -2.688) 3.213 16.287 ( -0.243 5.395 -3.047) 6.201 16.735 ( -0.543 -1.221 7.584) 7.701 16.907 ( -12.491 -4.402 6.311) 14.671 17.203 ( 2.942 -7.312 7.463) 10.854 17.307 ( -2.397 -12.428 2.404) 12.883 17.418 ( -0.872 0.225 2.078) 2.265 17.623 ( 1.344 -0.309 0.652) 1.525 17.952 ( -0.877 -2.063 -5.877) 6.290 18.532 ( 0.832 7.214 0.932) 7.321 ======================= Grid point 96 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -22.113 -14.469 13.338) 29.602 2.789 ( -23.816 -9.650 10.785) 27.868 3.167 ( -1.123 -16.640 9.907) 19.398 3.529 ( 7.070 -6.894 -9.725) 13.860 3.736 ( 1.298 -4.273 4.732) 6.507 3.967 ( -15.428 -1.824 -1.044) 15.570 4.126 ( 8.245 1.778 4.158) 9.404 4.273 ( 5.593 5.521 0.880) 7.908 4.428 ( -12.468 7.046 -3.628) 14.774 4.711 ( 5.210 0.801 1.400) 5.454 4.824 ( 13.379 -3.094 2.493) 13.957 4.859 ( 1.023 -1.220 2.078) 2.617 5.177 ( -9.899 7.411 -2.120) 12.546 5.209 ( -4.812 3.916 -0.290) 6.210 5.309 ( -4.573 2.092 5.474) 7.433 5.619 ( -4.324 6.221 -1.038) 7.646 5.925 ( -4.505 -7.055 3.504) 9.075 6.002 ( 3.415 1.815 -9.654) 10.400 6.053 ( -1.416 -0.043 -3.522) 3.796 6.097 ( -1.667 -3.838 -1.773) 4.545 6.543 ( -9.550 7.522 -3.667) 12.697 6.613 ( 0.727 2.887 -11.163) 11.553 6.693 ( 3.547 -7.813 -10.017) 13.190 6.906 ( 1.282 2.880 -3.893) 5.009 7.006 ( 10.933 2.293 -8.732) 14.179 7.156 ( -1.241 -4.149 8.148) 9.227 7.182 ( 7.855 2.862 0.091) 8.360 7.442 ( 4.079 1.471 13.245) 13.937 7.502 ( 1.854 0.569 -0.248) 1.955 7.800 ( 5.556 5.264 0.389) 7.663 8.008 ( -2.285 5.647 7.374) 9.564 8.318 ( 6.960 -2.005 -4.205) 8.375 8.508 ( 7.609 -0.108 4.326) 8.754 8.689 ( -2.045 1.990 -5.369) 6.080 8.959 ( 4.921 0.317 13.279) 14.165 9.105 ( -1.098 -8.487 -1.953) 8.778 9.300 ( 6.372 -0.466 -13.468) 14.907 9.746 ( -2.283 -3.783 1.680) 4.727 9.837 ( -6.791 -4.262 -0.234) 8.021 9.950 ( -2.155 1.894 -1.824) 3.400 10.329 ( -1.066 8.065 5.270) 9.693 10.435 ( -5.788 3.773 2.220) 7.257 10.542 ( 2.987 -8.595 -4.320) 10.073 10.880 ( 6.854 -2.789 -4.145) 8.482 11.086 ( -0.034 8.391 4.420) 9.483 11.375 ( -7.686 -0.749 2.301) 8.058 11.404 ( 0.711 -2.825 3.811) 4.797 11.641 ( -0.673 3.337 3.483) 4.870 11.914 ( 1.986 -2.147 -3.419) 4.499 12.070 ( 1.028 1.481 -2.871) 3.390 12.378 ( -1.163 -0.366 1.913) 2.269 12.923 ( -0.764 0.760 -6.432) 6.521 13.394 ( -0.288 0.463 2.450) 2.510 13.581 ( 6.138 1.552 0.069) 6.332 15.520 ( -7.880 -1.174 3.239) 8.601 15.880 ( -2.422 1.579 -5.325) 6.059 16.053 ( 2.539 0.407 3.952) 4.715 16.277 ( -2.241 7.155 -3.682) 8.353 16.746 ( -8.738 -5.108 3.936) 10.860 16.789 ( -4.401 -5.546 6.306) 9.481 17.077 ( -7.519 -12.270 1.575) 14.477 17.354 ( 4.151 -3.553 3.514) 6.496 17.415 ( -1.612 -1.704 0.346) 2.371 17.598 ( -1.568 -2.802 -2.760) 4.234 17.910 ( -2.190 2.604 3.041) 4.563 18.572 ( 1.375 3.819 -4.197) 5.838 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -24.635 -10.749 18.642) 32.710 2.408 ( -36.282 -10.450 5.905) 38.216 3.042 ( 6.984 -25.415 -4.757) 26.783 3.366 ( 9.252 -14.858 -19.299) 26.054 3.717 ( -25.751 3.257 18.357) 31.791 3.913 ( 5.533 3.350 14.406) 15.791 4.336 ( -5.725 4.839 12.096) 14.230 4.352 ( 4.862 7.394 0.529) 8.865 4.457 ( 4.589 10.590 -3.031) 11.933 4.715 ( 0.308 -2.636 -2.605) 3.719 4.875 ( -1.405 -1.500 -3.755) 4.281 4.990 ( 4.046 -2.098 5.006) 6.769 5.062 ( -7.578 5.219 0.030) 9.201 5.199 ( -0.130 2.141 -0.259) 2.160 5.279 ( -0.832 -2.976 -1.353) 3.374 5.653 ( -1.752 5.990 4.718) 7.824 5.807 ( -2.703 -1.656 -14.652) 14.991 5.867 ( 1.118 -8.463 -1.333) 8.640 6.008 ( -2.178 -4.398 -4.917) 6.947 6.056 ( 1.804 -1.894 -0.058) 2.617 6.370 ( -3.393 -2.972 -10.468) 11.399 6.410 ( -8.036 4.044 -8.525) 12.394 6.692 ( 2.200 0.506 -5.819) 6.241 6.856 ( 4.280 7.062 -5.008) 9.657 7.129 ( 2.541 2.210 1.099) 3.543 7.224 ( 3.669 0.867 9.260) 9.998 7.402 ( 11.850 3.428 3.160) 12.734 7.494 ( -0.307 0.450 -2.132) 2.201 7.690 ( 4.098 4.694 5.145) 8.081 7.939 ( 3.138 0.506 13.035) 13.417 8.087 ( 3.385 -0.782 1.471) 3.772 8.341 ( 5.924 -0.261 -4.622) 7.519 8.570 ( 0.217 4.875 -5.007) 6.992 8.708 ( 3.806 1.273 1.568) 4.309 8.909 ( -3.766 -7.707 -12.634) 15.270 9.196 ( 9.113 2.649 2.733) 9.876 9.311 ( 5.345 1.367 4.488) 7.112 9.667 ( -8.558 -0.544 -1.865) 8.776 9.742 ( 2.977 -6.070 0.633) 6.790 9.909 ( -1.913 1.666 -4.565) 5.222 10.295 ( -8.304 -1.314 -1.112) 8.481 10.375 ( -6.257 -2.069 -0.449) 6.606 10.591 ( 5.868 2.020 3.601) 7.175 10.906 ( 7.667 -1.493 -5.423) 9.509 11.203 ( -2.874 6.897 5.853) 9.491 11.295 ( -7.062 -0.090 3.620) 7.936 11.418 ( -0.771 -5.614 6.501) 8.624 11.699 ( -3.802 1.585 6.693) 7.859 11.890 ( 4.113 0.823 -6.737) 7.936 12.059 ( 2.735 1.120 -5.097) 5.892 12.458 ( 4.711 -0.425 10.300) 11.335 12.833 ( -3.376 3.190 -8.058) 9.301 13.413 ( -2.465 0.293 3.075) 3.952 13.662 ( 7.446 -0.386 -3.147) 8.093 15.475 ( -5.495 -0.415 7.087) 8.978 15.793 ( -2.637 0.392 -5.285) 5.919 16.090 ( -4.893 0.340 5.774) 7.576 16.291 ( 1.828 7.232 -2.626) 7.908 16.613 ( -6.706 -6.284 1.006) 9.245 16.727 ( -2.843 -10.895 1.018) 11.306 16.940 ( -6.838 -5.006 4.108) 9.417 17.279 ( -3.123 -9.384 -6.772) 11.987 17.420 ( -0.167 0.210 2.867) 2.879 17.553 ( -1.031 2.459 -0.641) 2.743 17.964 ( -5.150 1.902 10.191) 11.575 18.543 ( 2.530 1.486 -8.675) 9.157 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -33.174 -5.591 7.802) 34.535 2.000 ( -23.442 -7.848 24.591) 34.869 2.883 ( 8.627 -19.648 -11.781) 24.480 3.217 ( 16.496 -19.997 -11.360) 28.303 3.765 ( -19.388 3.386 37.521) 42.369 4.184 ( 5.646 6.298 9.338) 12.599 4.387 ( -5.706 9.258 1.933) 11.045 4.406 ( -5.154 5.468 0.958) 7.575 4.549 ( 2.370 7.733 -3.457) 8.795 4.678 ( -0.601 1.511 -2.365) 2.870 4.726 ( -8.598 1.988 -3.211) 9.390 5.002 ( 1.152 -7.432 0.109) 7.521 5.032 ( -6.111 3.086 1.907) 7.106 5.160 ( -5.230 -0.969 -5.169) 7.416 5.281 ( 5.083 -7.558 0.898) 9.152 5.554 ( -1.587 -0.099 -18.351) 18.419 5.775 ( -1.868 2.759 6.748) 7.526 5.825 ( 2.109 -6.372 0.787) 6.758 5.892 ( 2.045 -5.937 -1.816) 6.536 6.033 ( 0.672 -4.031 -3.760) 5.553 6.264 ( -1.130 0.561 -5.233) 5.383 6.310 ( 3.921 -0.405 -0.371) 3.959 6.695 ( -2.541 9.082 2.285) 9.704 6.951 ( 6.117 4.459 -5.030) 9.088 7.146 ( -2.342 1.691 0.384) 2.915 7.381 ( 2.130 0.571 4.129) 4.681 7.481 ( 2.177 0.802 -0.484) 2.370 7.580 ( 7.130 2.350 0.774) 7.547 7.730 ( -1.911 1.934 3.088) 4.114 8.048 ( 2.503 1.247 -16.128) 16.369 8.154 ( 1.823 -3.458 14.041) 14.575 8.439 ( 5.020 1.042 8.697) 10.095 8.546 ( -3.215 -4.616 -12.221) 13.453 8.586 ( 1.684 4.751 -9.137) 10.436 8.856 ( 1.962 4.652 3.432) 6.105 9.226 ( 5.287 -3.064 -12.123) 13.576 9.537 ( 2.685 1.838 11.359) 11.815 9.573 ( -1.378 2.171 4.021) 4.772 9.799 ( 2.246 2.539 -5.277) 6.272 9.816 ( 3.786 -4.111 -1.983) 5.930 10.118 ( -10.824 -4.054 -1.675) 11.679 10.273 ( -2.427 -8.092 0.532) 8.465 10.705 ( 0.609 6.753 1.865) 7.032 10.945 ( 6.447 0.901 -4.468) 7.896 11.181 ( -7.668 0.478 2.371) 8.040 11.307 ( -1.657 1.547 3.622) 4.273 11.465 ( -2.565 -1.481 10.250) 10.669 11.669 ( -8.087 -2.118 3.058) 8.901 11.914 ( 7.004 2.855 -4.987) 9.060 12.052 ( 4.329 -1.084 -5.144) 6.810 12.687 ( -4.452 4.120 -6.853) 9.151 12.730 ( 10.550 -0.084 11.388) 15.525 13.394 ( -5.479 0.469 2.715) 6.132 13.701 ( 7.289 -1.740 -6.475) 9.904 15.521 ( -3.273 2.390 7.947) 8.921 15.711 ( -1.460 -3.448 -0.594) 3.791 16.103 ( -4.494 5.785 5.088) 8.919 16.361 ( 4.287 2.101 0.039) 4.774 16.500 ( -2.871 -5.964 -0.580) 6.644 16.601 ( -2.046 -9.962 -1.367) 10.261 16.884 ( -5.535 -2.867 5.494) 8.309 17.087 ( -2.958 -7.412 -5.059) 9.449 17.448 ( -1.333 0.388 3.895) 4.135 17.563 ( 1.127 2.901 -2.730) 4.140 18.011 ( -9.262 2.310 12.977) 16.110 18.482 ( 3.468 -0.250 -10.075) 10.658 ======================= Grid point 103 (40/65) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 0.000 -14.901 11.473) 18.806 2.994 ( 0.000 -22.703 10.302) 24.931 3.359 ( 0.000 -8.293 4.499) 9.435 3.642 ( 0.000 -5.890 -1.508) 6.080 3.734 ( 0.000 -3.930 -2.291) 4.549 3.804 ( 0.000 2.848 4.275) 5.137 3.880 ( -0.000 7.468 7.050) 10.270 4.414 ( 0.000 7.376 5.616) 9.271 4.491 ( 0.000 -3.859 -3.914) 5.496 4.547 ( 0.000 4.461 -0.922) 4.555 4.739 ( 0.000 -6.051 -4.226) 7.381 4.925 ( 0.000 4.557 3.360) 5.662 5.216 ( 0.000 2.094 -5.587) 5.966 5.386 ( 0.000 -0.884 1.131) 1.436 5.502 ( -0.000 3.129 7.624) 8.241 5.659 ( 0.000 6.349 4.396) 7.723 5.931 ( 0.000 3.128 -14.568) 14.900 5.938 ( 0.000 6.398 -4.128) 7.614 6.087 ( 0.000 -1.490 -1.122) 1.866 6.157 ( 0.000 -6.823 -0.021) 6.823 6.495 ( 0.000 1.648 -7.736) 7.910 6.642 ( 0.000 -0.491 -7.522) 7.538 6.742 ( 0.000 -1.449 -12.290) 12.375 6.867 ( -0.000 12.813 16.104) 20.579 6.871 ( 0.000 -1.351 -9.666) 9.760 6.906 ( 0.000 0.049 -12.115) 12.115 7.332 ( 0.000 0.179 -8.121) 8.123 7.401 ( 0.000 -3.306 12.982) 13.397 7.503 ( 0.000 -3.682 14.708) 15.162 7.619 ( 0.000 7.064 -4.797) 8.539 8.065 ( 0.000 6.629 3.981) 7.732 8.243 ( 0.000 3.493 0.634) 3.550 8.374 ( 0.000 -8.150 9.850) 12.785 8.711 ( 0.000 -0.183 -7.257) 7.259 8.892 ( 0.000 -0.592 15.583) 15.594 9.138 ( 0.000 -0.746 -3.186) 3.273 9.199 ( 0.000 -5.232 -12.892) 13.913 9.767 ( 0.000 -7.711 2.901) 8.238 9.957 ( 0.000 0.836 -2.600) 2.731 10.043 ( 0.000 -1.057 -0.545) 1.189 10.232 ( 0.000 2.778 5.113) 5.819 10.487 ( 0.000 -0.360 -1.101) 1.159 10.585 ( 0.000 2.139 -1.445) 2.581 10.771 ( 0.000 -2.202 -3.689) 4.296 11.079 ( 0.000 8.595 4.196) 9.565 11.377 ( 0.000 0.890 1.718) 1.935 11.545 ( 0.000 -1.387 4.856) 5.050 11.583 ( -0.000 1.819 1.226) 2.194 11.891 ( 0.000 -3.087 -3.347) 4.554 12.068 ( 0.000 0.413 -1.621) 1.673 12.399 ( 0.000 0.030 -1.386) 1.387 12.927 ( 0.000 1.164 -6.453) 6.557 13.394 ( 0.000 0.780 3.089) 3.186 13.494 ( 0.000 1.439 0.823) 1.658 15.666 ( 0.000 -2.160 1.858) 2.850 15.935 ( 0.000 2.958 -4.774) 5.616 15.951 ( -0.000 2.399 1.690) 2.934 16.308 ( 0.000 6.323 -2.237) 6.707 16.798 ( 0.000 -4.994 6.451) 8.158 17.076 ( 0.000 -3.298 5.600) 6.499 17.160 ( 0.000 -7.555 5.694) 9.461 17.202 ( 0.000 -15.283 -0.835) 15.305 17.437 ( 0.000 -1.795 -0.312) 1.821 17.616 ( 0.000 0.400 -1.098) 1.168 17.921 ( 0.000 1.493 0.662) 1.633 18.563 ( 0.000 4.788 -3.490) 5.925 ======================= Grid point 105 (41/65) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( -9.713 -11.852 12.212) 19.595 2.819 ( 2.720 -29.233 -2.218) 29.443 3.255 ( -5.157 -10.243 -5.027) 12.522 3.359 ( -24.726 -8.345 2.522) 26.218 3.852 ( 2.027 -0.089 15.389) 15.522 3.960 ( 9.372 8.213 -2.926) 12.800 4.096 ( 8.436 6.813 7.124) 12.974 4.378 ( -5.535 0.588 -1.649) 5.806 4.555 ( 0.444 3.211 -0.082) 3.243 4.635 ( 10.911 -2.462 5.135) 12.307 4.648 ( 1.233 0.336 -3.458) 3.686 4.934 ( -6.658 0.574 5.412) 8.600 5.205 ( 1.321 3.716 -2.732) 4.797 5.339 ( -6.766 -0.288 2.523) 7.227 5.547 ( -11.580 0.122 2.707) 11.893 5.692 ( 3.281 -4.348 -27.820) 28.348 5.701 ( 1.702 2.256 1.964) 3.442 5.966 ( 3.843 2.508 -4.592) 6.492 6.011 ( -6.485 -3.254 1.217) 7.357 6.100 ( -0.806 -3.147 0.400) 3.273 6.440 ( -1.238 -1.324 -13.402) 13.524 6.519 ( 0.315 0.957 -10.232) 10.281 6.591 ( 0.711 2.801 -10.318) 10.715 6.771 ( 1.609 5.739 -10.777) 12.316 6.920 ( 9.317 -0.265 4.204) 10.225 7.125 ( 5.351 2.280 8.752) 10.509 7.305 ( -6.107 9.321 4.380) 11.973 7.552 ( -2.260 1.070 5.551) 6.088 7.587 ( 2.055 5.463 10.823) 12.297 7.763 ( 8.757 0.673 9.249) 12.755 8.034 ( 1.014 -3.803 -6.810) 7.865 8.326 ( -4.476 0.036 10.455) 11.372 8.481 ( 5.426 -1.684 8.464) 10.194 8.639 ( 1.155 3.523 -7.690) 8.537 8.991 ( 0.249 -6.640 -12.455) 14.116 9.080 ( -1.540 3.649 3.183) 5.081 9.160 ( 4.515 2.593 9.466) 10.804 9.708 ( -0.138 -8.682 -0.470) 8.696 9.894 ( -4.175 -1.507 -4.029) 5.994 9.973 ( -5.355 2.173 -3.047) 6.533 10.332 ( 7.473 -4.653 0.968) 8.856 10.439 ( -1.058 -2.041 -2.907) 3.706 10.600 ( -4.543 5.717 4.306) 8.477 10.739 ( 2.987 0.157 -4.578) 5.469 11.221 ( 0.396 7.980 6.416) 10.247 11.391 ( 1.508 -2.394 1.201) 3.074 11.506 ( -7.410 -2.147 4.134) 8.753 11.678 ( 4.596 0.506 4.036) 6.138 11.843 ( 0.606 -0.079 -3.992) 4.038 12.036 ( -0.892 0.411 -3.766) 3.892 12.394 ( 0.929 -0.628 1.842) 2.156 12.878 ( -0.487 5.004 -6.495) 8.214 13.449 ( -0.466 1.364 5.123) 5.322 13.515 ( 2.939 -0.938 -1.177) 3.302 15.624 ( -4.092 -2.992 1.532) 5.296 15.873 ( -3.582 3.321 -5.335) 7.233 16.031 ( 5.518 0.650 1.636) 5.792 16.325 ( -1.395 6.947 -2.481) 7.507 16.779 ( -1.146 -11.191 2.114) 11.447 16.924 ( -13.453 -8.469 2.313) 16.064 17.098 ( -3.788 -6.922 3.158) 8.499 17.244 ( 6.638 -8.430 -0.204) 10.732 17.407 ( 0.221 -0.074 -0.678) 0.717 17.587 ( -1.118 -0.104 -2.489) 2.730 17.996 ( 1.417 2.818 7.285) 7.939 18.522 ( -0.465 1.824 -7.809) 8.033 ======================= Grid point 106 (42/65) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -6.354 -22.353 4.023) 23.584 2.690 ( 1.854 -17.042 5.024) 17.864 2.848 ( -21.247 -14.449 -12.989) 28.791 3.011 ( -19.641 -7.348 -0.892) 20.990 4.043 ( 0.514 4.461 10.908) 11.796 4.129 ( 0.066 6.007 11.408) 12.893 4.292 ( 6.968 6.925 -2.898) 10.242 4.381 ( 5.442 6.663 0.686) 8.630 4.595 ( 0.245 2.866 1.259) 3.140 4.613 ( 4.448 -2.270 -7.802) 9.264 4.835 ( 4.100 -3.118 8.619) 10.041 4.944 ( -1.541 0.432 3.931) 4.245 5.184 ( -0.901 -2.536 -0.479) 2.734 5.259 ( -5.037 -2.652 0.152) 5.695 5.340 ( -11.881 -0.825 -2.854) 12.247 5.420 ( 9.473 -6.408 -23.662) 26.281 5.813 ( -0.569 2.886 9.699) 10.136 5.882 ( -4.907 -8.780 1.282) 10.140 5.957 ( -3.475 -1.818 -2.711) 4.768 6.079 ( -3.274 -0.662 -1.879) 3.832 6.216 ( -0.211 -3.013 -8.977) 9.471 6.373 ( -3.296 4.142 -13.584) 14.579 6.649 ( 5.759 7.342 0.231) 9.334 6.760 ( 2.432 8.497 -6.433) 10.931 7.150 ( 14.636 -0.311 4.882) 15.432 7.287 ( 4.289 -0.678 6.695) 7.979 7.367 ( -4.612 8.342 7.478) 12.116 7.537 ( -4.600 4.004 -1.603) 6.306 7.772 ( 0.562 4.821 5.219) 7.127 7.889 ( 6.171 -4.702 -8.762) 11.703 8.073 ( 4.782 1.247 16.410) 17.138 8.374 ( -1.447 -3.297 8.673) 9.390 8.532 ( 0.838 6.055 -8.270) 10.284 8.640 ( -0.576 -7.205 -1.736) 7.434 8.865 ( 1.783 4.896 -2.814) 5.922 9.051 ( 1.105 6.098 -9.706) 11.516 9.430 ( 4.027 -0.309 20.037) 20.440 9.652 ( 2.743 -7.197 -0.056) 7.702 9.746 ( -6.972 -1.555 -4.197) 8.285 9.881 ( -3.958 4.278 -8.043) 9.932 10.313 ( 1.879 -10.743 -2.586) 11.208 10.370 ( -5.225 -3.133 -0.895) 6.158 10.681 ( 0.040 7.610 5.799) 9.568 10.749 ( 4.448 2.784 -4.303) 6.786 11.293 ( 1.239 -1.159 0.469) 1.760 11.383 ( -4.166 0.208 -2.025) 4.637 11.508 ( -1.333 -1.670 13.178) 13.350 11.751 ( 3.502 1.112 -7.687) 8.520 11.826 ( -0.569 0.377 5.138) 5.183 11.975 ( -0.506 0.943 -5.506) 5.609 12.491 ( 5.454 -1.142 9.195) 10.752 12.825 ( -3.093 7.447 -8.407) 11.649 13.504 ( -2.581 2.081 5.408) 6.344 13.529 ( 4.786 -2.737 -3.258) 6.404 15.589 ( -1.512 -2.755 4.413) 5.418 15.774 ( -4.254 2.883 -6.943) 8.638 16.134 ( 5.936 -0.977 3.396) 6.908 16.321 ( -2.813 7.610 -3.677) 8.907 16.654 ( -2.227 -13.323 -1.536) 13.595 16.703 ( -11.597 -7.827 1.427) 14.063 17.044 ( -5.307 -4.299 5.114) 8.532 17.154 ( -0.982 -8.591 -6.902) 11.064 17.454 ( 1.474 0.883 3.518) 3.915 17.545 ( -0.205 0.502 -3.299) 3.344 18.141 ( 1.371 1.684 10.771) 10.988 18.413 ( -0.398 -0.132 -10.993) 11.001 ======================= Grid point 107 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -7.522 -19.425 -8.968) 22.679 2.310 ( -13.062 -16.227 8.968) 22.679 2.691 ( 4.696 -13.508 -13.413) 19.607 2.691 ( -14.046 -2.687 13.413) 19.607 4.206 ( 4.341 2.943 -8.035) 9.595 4.206 ( 0.378 5.231 8.035) 9.595 4.454 ( 5.259 3.774 -9.101) 11.168 4.454 ( 0.638 6.442 9.101) 11.168 4.609 ( 6.883 -0.790 -1.244) 7.039 4.609 ( -4.126 5.566 1.244) 7.039 4.874 ( -1.007 -6.048 -5.783) 8.428 4.874 ( -4.735 -3.896 5.783) 8.428 5.185 ( -5.862 -1.193 -3.055) 6.717 5.185 ( 1.898 -5.673 3.055) 6.717 5.288 ( 6.791 -4.103 -14.092) 16.172 5.288 ( -6.949 3.830 14.092) 16.172 5.787 ( -6.374 -6.126 -3.907) 9.666 5.787 ( -2.118 -8.583 3.907) 9.666 5.945 ( -0.226 -0.189 -11.444) 11.447 5.945 ( -0.050 -0.290 11.444) 11.447 6.250 ( -3.782 4.479 -5.785) 8.236 6.250 ( 5.770 -1.036 5.785) 8.236 6.805 ( 6.347 5.356 -6.083) 10.294 6.805 ( 1.464 8.175 6.083) 10.294 7.339 ( 6.405 -2.506 -4.011) 7.962 7.339 ( -5.373 4.294 4.011) 7.962 7.475 ( -1.737 4.031 -3.981) 5.926 7.475 ( 4.360 0.512 3.981) 5.926 7.846 ( 3.532 1.894 -9.897) 10.677 7.846 ( -0.126 4.006 9.897) 10.677 8.319 ( -1.758 -2.306 -18.254) 18.483 8.319 ( -1.118 -2.675 18.254) 18.483 8.531 ( 0.696 2.184 -5.901) 6.330 8.531 ( 1.543 1.695 5.901) 6.330 8.996 ( 4.870 1.321 -11.746) 12.784 8.996 ( -1.291 4.879 11.746) 12.784 9.629 ( -2.303 2.346 -5.877) 6.734 9.629 ( 3.183 -0.821 5.877) 6.734 9.732 ( -6.293 4.326 -11.219) 13.571 9.732 ( 6.893 -3.286 11.219) 13.571 10.216 ( -5.668 -8.375 -0.437) 10.122 10.216 ( -4.418 -9.096 0.437) 10.122 10.808 ( 8.013 3.749 -4.170) 9.780 10.808 ( -0.760 8.814 4.170) 9.780 11.294 ( -0.902 -3.512 -2.154) 4.218 11.294 ( -2.591 -2.537 2.154) 4.218 11.643 ( 0.571 -0.804 -12.704) 12.743 11.643 ( -0.982 0.092 12.704) 12.743 11.917 ( 2.115 0.322 -7.537) 7.835 11.917 ( -0.778 1.993 7.537) 7.835 12.707 ( -6.425 7.437 -11.370) 15.029 12.707 ( 9.653 -1.845 11.370) 15.029 13.527 ( 5.338 -3.417 -5.121) 8.148 13.527 ( -5.628 2.915 5.121) 8.148 15.653 ( -2.173 0.813 -8.418) 8.732 15.653 ( 1.790 -1.476 8.418) 8.732 16.261 ( -0.966 1.926 -8.081) 8.363 16.261 ( 2.151 0.126 8.081) 8.363 16.532 ( -3.220 -6.876 -3.416) 8.325 16.532 ( -4.344 -6.227 3.416) 8.325 16.996 ( -1.025 -6.887 -5.646) 8.964 16.996 ( -5.452 -4.331 5.646) 8.964 17.514 ( 1.227 0.395 -4.269) 4.459 17.514 ( -0.271 1.260 4.269) 4.459 18.282 ( 4.069 -2.350 -13.206) 14.017 18.282 ( -4.069 2.349 13.206) 14.017 ======================= Grid point 114 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.000 -35.119 -9.330) 36.337 2.631 ( 0.000 -12.525 -8.485) 15.128 3.269 ( 0.000 -8.610 6.536) 10.809 3.685 ( 0.000 -6.152 17.911) 18.938 3.871 ( 0.000 1.508 7.002) 7.163 3.936 ( -0.000 6.413 -4.588) 7.885 4.219 ( -0.000 9.517 9.268) 13.284 4.335 ( -0.000 -0.579 -4.353) 4.391 4.499 ( 0.000 -1.917 0.012) 1.917 4.509 ( -0.000 -2.051 -9.349) 9.572 4.773 ( 0.000 3.544 11.873) 12.391 5.083 ( 0.000 0.952 6.459) 6.529 5.160 ( 0.000 -15.029 -37.997) 40.862 5.203 ( -0.000 5.239 1.729) 5.517 5.411 ( 0.000 -2.442 1.546) 2.891 5.556 ( 0.000 -5.377 -9.942) 11.303 5.789 ( 0.000 -4.000 12.372) 13.003 5.846 ( -0.000 2.646 -13.419) 13.678 6.060 ( 0.000 -1.177 1.461) 1.876 6.094 ( 0.000 -0.428 -1.043) 1.127 6.408 ( 0.000 -6.714 -1.639) 6.912 6.421 ( -0.000 8.149 -7.223) 10.889 6.463 ( -0.000 6.547 -10.983) 12.787 6.762 ( -0.000 9.545 -0.756) 9.575 6.910 ( 0.000 2.148 6.174) 6.537 7.149 ( 0.000 -1.427 4.097) 4.338 7.526 ( -0.000 15.359 1.940) 15.481 7.585 ( -0.000 3.659 -6.615) 7.560 7.699 ( 0.000 -1.993 15.445) 15.573 7.905 ( 0.000 -2.719 -6.982) 7.493 7.908 ( 0.000 2.068 20.408) 20.512 8.428 ( 0.000 -13.567 11.222) 17.607 8.558 ( -0.000 7.540 -11.584) 13.822 8.602 ( 0.000 1.374 13.782) 13.851 8.784 ( -0.000 3.915 -17.587) 18.018 9.103 ( -0.000 8.221 -4.712) 9.476 9.361 ( 0.000 -1.279 22.760) 22.796 9.626 ( 0.000 -8.973 -1.145) 9.045 9.841 ( -0.000 1.193 -9.221) 9.298 10.012 ( -0.000 1.018 -2.066) 2.303 10.224 ( 0.000 -8.257 -0.416) 8.267 10.361 ( -0.000 -1.154 -6.279) 6.384 10.687 ( -0.000 0.472 -0.066) 0.476 10.763 ( -0.000 5.933 6.668) 8.925 11.252 ( 0.000 -2.597 -3.384) 4.266 11.405 ( -0.000 3.519 -0.804) 3.610 11.613 ( 0.000 -3.474 6.038) 6.966 11.641 ( 0.000 -2.923 2.957) 4.158 11.810 ( -0.000 3.702 -3.895) 5.373 12.021 ( -0.000 1.800 -1.898) 2.616 12.412 ( 0.000 -1.839 5.759) 6.045 12.865 ( -0.000 9.090 -7.037) 11.496 13.462 ( 0.000 -3.137 -1.917) 3.677 13.538 ( -0.000 2.890 6.740) 7.333 15.609 ( 0.000 -4.071 -2.263) 4.658 15.904 ( -0.000 6.007 -4.733) 7.647 15.975 ( 0.000 -3.081 0.516) 3.124 16.360 ( -0.000 6.443 -2.460) 6.897 16.681 ( 0.000 -13.994 -1.554) 14.080 16.997 ( 0.000 -7.562 0.328) 7.569 17.051 ( 0.000 -10.368 -3.009) 10.795 17.171 ( 0.000 -3.560 5.251) 6.344 17.408 ( -0.000 1.233 1.508) 1.948 17.555 ( -0.000 -0.549 -3.931) 3.969 18.073 ( 0.000 0.157 5.442) 5.444 18.443 ( -0.000 0.809 -7.705) 7.748 ======================= Grid point 115 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 5.621 -35.205 -9.576) 36.915 2.377 ( 3.912 -17.894 -20.317) 27.354 3.120 ( -23.196 -6.524 10.055) 26.110 3.489 ( -29.524 -0.977 6.728) 30.297 4.055 ( 9.065 -3.292 -5.126) 10.922 4.141 ( 10.591 9.328 6.544) 15.556 4.205 ( 6.055 -1.431 -15.253) 16.474 4.395 ( 5.532 1.683 -12.233) 13.531 4.401 ( -0.249 4.831 3.910) 6.220 4.577 ( 5.547 -1.054 5.024) 7.558 4.730 ( 6.016 -14.299 -11.068) 19.057 4.934 ( 7.660 -2.933 3.142) 8.784 5.116 ( -5.991 0.808 7.383) 9.542 5.240 ( -5.684 -8.381 -6.751) 12.171 5.320 ( -0.422 4.128 3.809) 5.633 5.456 ( -5.576 -0.560 2.924) 6.321 5.760 ( 8.495 -3.467 -7.336) 11.748 5.892 ( -0.909 -2.557 7.097) 7.598 5.977 ( -5.056 -1.173 -4.629) 6.954 6.096 ( -0.935 -1.986 -0.969) 2.400 6.253 ( -8.645 1.481 2.371) 9.086 6.364 ( -4.985 5.440 -6.845) 10.065 6.564 ( 10.643 3.034 -1.467) 11.164 6.845 ( -2.457 10.304 3.725) 11.229 7.045 ( 4.488 2.630 5.567) 7.619 7.265 ( 8.399 0.523 6.649) 10.725 7.533 ( -2.016 7.199 -7.636) 10.686 7.551 ( 0.014 0.210 -3.566) 3.572 7.807 ( -5.636 2.092 -1.401) 6.173 7.872 ( 0.793 -0.013 12.732) 12.756 8.191 ( 6.281 2.560 12.064) 13.840 8.429 ( -3.638 -2.130 1.685) 4.540 8.489 ( -0.858 -1.946 1.560) 2.638 8.581 ( 0.732 1.601 -10.107) 10.259 8.812 ( 3.805 4.545 0.087) 5.928 9.136 ( -4.280 9.306 4.858) 11.336 9.554 ( 1.244 -5.726 -0.624) 5.893 9.602 ( 2.861 -1.806 15.952) 16.307 9.715 ( -2.740 2.305 -10.690) 11.274 9.936 ( -7.317 3.278 -4.097) 9.004 10.167 ( 3.085 -10.525 -0.980) 11.012 10.337 ( 3.019 -1.452 -2.834) 4.388 10.673 ( -0.583 0.534 -0.956) 1.241 10.872 ( -3.077 5.925 7.450) 10.004 11.197 ( 3.914 -6.412 -3.110) 8.130 11.358 ( 0.938 0.682 -8.454) 8.533 11.582 ( -1.774 -4.521 -1.930) 5.226 11.692 ( 2.066 -5.117 3.676) 6.631 11.830 ( 0.670 7.257 -0.648) 7.317 12.021 ( -2.893 3.745 2.137) 5.192 12.514 ( 4.251 -2.926 10.424) 11.632 12.839 ( -2.687 11.553 -9.928) 15.467 13.422 ( 2.055 -4.438 -2.361) 5.431 13.633 ( -2.053 4.433 7.081) 8.603 15.554 ( 1.875 -3.591 -3.325) 5.241 15.815 ( -6.772 1.828 -4.157) 8.154 16.030 ( 8.452 -1.926 -1.342) 8.772 16.366 ( -1.244 5.976 -3.694) 7.135 16.565 ( -0.736 -9.987 -0.077) 10.015 16.809 ( -11.178 -8.470 -0.684) 14.041 16.992 ( 2.294 -8.042 -4.785) 9.635 17.153 ( -5.106 -4.816 4.110) 8.134 17.467 ( 2.194 0.920 1.863) 3.022 17.507 ( 0.701 -0.022 -2.966) 3.048 18.095 ( 5.405 -5.375 -5.966) 9.680 18.403 ( -2.261 2.979 2.743) 4.638 ======================= Grid point 123 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.000 -37.070 -7.374) 37.796 1.958 ( 0.000 -19.735 -24.069) 31.125 3.377 ( 0.000 -7.833 11.521) 13.932 3.514 ( 0.000 -17.203 -43.911) 47.161 3.701 ( 0.000 -10.755 -17.531) 20.567 4.100 ( 0.000 -0.058 16.951) 16.951 4.175 ( -0.000 9.931 5.169) 11.196 4.244 ( -0.000 10.335 -16.739) 19.672 4.438 ( 0.000 -4.053 -0.898) 4.151 4.551 ( -0.000 4.658 8.093) 9.337 4.727 ( 0.000 -1.214 11.699) 11.762 4.872 ( 0.000 -7.856 0.661) 7.884 5.069 ( 0.000 -10.720 -8.512) 13.688 5.242 ( -0.000 1.601 0.646) 1.727 5.468 ( -0.000 6.153 8.246) 10.289 5.562 ( 0.000 0.425 3.862) 3.885 5.578 ( 0.000 -5.809 1.855) 6.098 5.943 ( -0.000 0.128 -6.869) 6.870 5.958 ( 0.000 -3.188 4.942) 5.881 6.096 ( 0.000 -1.483 6.247) 6.421 6.336 ( -0.000 3.319 -7.025) 7.770 6.393 ( -0.000 5.705 -4.437) 7.227 6.459 ( 0.000 -5.366 5.158) 7.443 6.960 ( -0.000 5.556 4.061) 6.882 7.224 ( 0.000 -0.920 5.927) 5.998 7.262 ( -0.000 12.960 12.358) 17.908 7.441 ( -0.000 2.971 -10.269) 10.690 7.516 ( -0.000 1.983 -6.637) 6.927 7.866 ( -0.000 0.986 -3.808) 3.934 8.006 ( 0.000 -6.169 17.799) 18.838 8.206 ( -0.000 0.260 -4.417) 4.425 8.467 ( -0.000 9.247 -11.309) 14.608 8.471 ( -0.000 6.549 -1.677) 6.760 8.621 ( 0.000 -7.050 24.134) 25.142 8.821 ( -0.000 4.128 -1.170) 4.291 9.333 ( -0.000 4.991 11.386) 12.431 9.479 ( 0.000 -3.160 -3.447) 4.676 9.631 ( -0.000 6.728 -12.760) 14.425 9.706 ( 0.000 -1.529 6.186) 6.372 9.977 ( -0.000 2.590 -3.536) 4.383 10.076 ( 0.000 -10.054 4.063) 10.844 10.279 ( -0.000 2.036 -2.354) 3.113 10.682 ( 0.000 -2.112 1.457) 2.566 11.027 ( -0.000 3.650 8.306) 9.073 11.062 ( 0.000 -7.877 -3.601) 8.661 11.231 ( -0.000 0.606 -10.633) 10.650 11.498 ( 0.000 -5.418 -7.782) 9.482 11.622 ( 0.000 -7.373 -2.089) 7.663 11.935 ( -0.000 8.334 5.060) 9.750 12.104 ( -0.000 5.363 2.326) 5.845 12.576 ( 0.000 -5.222 11.437) 12.573 12.832 ( -0.000 14.891 -14.234) 20.600 13.350 ( 0.000 -5.336 -1.402) 5.517 13.774 ( -0.000 6.381 7.213) 9.631 15.455 ( 0.000 -2.592 -6.675) 7.160 15.843 ( 0.000 -10.156 -3.166) 10.638 15.894 ( -0.000 7.243 -5.222) 8.929 16.362 ( -0.000 3.519 -4.100) 5.403 16.534 ( 0.000 -4.471 3.404) 5.619 16.810 ( 0.000 -6.707 -4.945) 8.333 16.865 ( 0.000 -7.263 -2.076) 7.554 17.195 ( 0.000 -6.461 3.643) 7.418 17.444 ( -0.000 -1.058 -4.284) 4.412 17.476 ( -0.000 0.906 -0.164) 0.920 17.900 ( 0.000 -8.174 -9.623) 12.627 18.502 ( 0.000 2.751 7.511) 7.999 ======================= Grid point 152 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 0.000 -0.000 37.052) 37.052 2.667 ( 0.000 -0.000 37.052) 37.052 3.517 ( -0.000 0.000 -17.514) 17.514 3.624 ( 0.000 -0.000 8.521) 8.521 3.624 ( 0.000 -0.000 8.521) 8.521 3.833 ( -0.000 0.000 -11.990) 11.990 4.211 ( -0.000 0.000 -22.290) 22.290 4.472 ( 0.000 0.000 -0.844) 0.844 4.472 ( 0.000 0.000 -0.844) 0.844 4.546 ( 0.000 -0.000 37.582) 37.582 4.617 ( -0.000 0.000 -2.575) 2.575 4.617 ( -0.000 0.000 -2.575) 2.575 5.092 ( 0.000 -0.000 8.282) 8.282 5.245 ( -0.000 0.000 -3.373) 3.373 5.245 ( 0.000 0.000 -3.373) 3.373 5.305 ( 0.000 -0.000 11.223) 11.223 5.305 ( 0.000 -0.000 11.223) 11.223 5.709 ( -0.000 0.000 -8.469) 8.469 6.047 ( 0.000 -0.000 12.651) 12.651 6.528 ( 0.000 0.000 -1.631) 1.631 6.528 ( 0.000 0.000 -1.631) 1.631 6.748 ( -0.000 0.000 -7.408) 7.408 6.748 ( -0.000 0.000 -7.408) 7.408 6.959 ( 0.000 -0.000 20.748) 20.748 6.993 ( 0.000 -0.000 7.021) 7.021 7.236 ( -0.000 0.000 -6.223) 6.223 7.236 ( -0.000 0.000 -6.223) 6.223 7.504 ( -0.000 0.000 -9.379) 9.379 7.504 ( -0.000 0.000 -9.379) 9.379 8.103 ( 0.000 -0.000 10.995) 10.995 8.108 ( 0.000 -0.000 6.507) 6.507 8.145 ( -0.000 0.000 -22.909) 22.909 8.145 ( -0.000 0.000 -22.909) 22.909 8.998 ( 0.000 -0.000 4.453) 4.453 8.998 ( 0.000 -0.000 4.453) 4.453 9.056 ( -0.000 0.000 -19.394) 19.394 9.480 ( 0.000 -0.000 17.353) 17.353 9.739 ( -0.000 -0.000 3.312) 3.312 9.739 ( 0.000 -0.000 3.312) 3.312 10.206 ( -0.000 -0.000 0.972) 0.972 10.206 ( 0.000 -0.000 0.972) 0.972 10.352 ( -0.000 0.000 -8.755) 8.755 10.842 ( 0.000 -0.000 6.001) 6.001 10.842 ( 0.000 -0.000 6.001) 6.001 10.935 ( -0.000 0.000 -6.860) 6.860 10.935 ( -0.000 0.000 -6.860) 6.860 11.530 ( -0.000 -0.000 1.892) 1.892 11.530 ( 0.000 -0.000 1.892) 1.892 12.111 ( -0.000 0.000 -2.429) 2.429 12.111 ( -0.000 0.000 -2.429) 2.429 12.312 ( 0.000 -0.000 5.737) 5.737 13.218 ( 0.000 -0.000 3.949) 3.949 13.358 ( -0.000 0.000 -9.150) 9.150 13.525 ( -0.000 0.000 -12.156) 12.156 15.607 ( 0.000 -0.000 4.530) 4.530 15.607 ( 0.000 -0.000 4.530) 4.530 16.159 ( -0.000 0.000 -3.822) 3.822 16.159 ( 0.000 0.000 -3.822) 3.822 16.551 ( 0.000 -0.000 7.171) 7.171 16.977 ( 0.000 -0.000 10.274) 10.274 16.977 ( 0.000 -0.000 10.274) 10.274 17.425 ( -0.000 0.000 -5.138) 5.138 17.529 ( 0.000 -0.000 3.242) 3.242 17.866 ( 0.000 -0.000 10.677) 10.677 17.866 ( 0.000 -0.000 10.677) 10.677 18.289 ( -0.000 0.000 -7.885) 7.885 ======================= Grid point 153 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -5.582 -3.223 32.574) 33.206 3.040 ( -3.271 -1.888 35.112) 35.314 3.271 ( -10.964 -6.330 -6.533) 14.246 3.282 ( -26.170 -15.110 4.830) 30.603 3.874 ( 11.995 6.925 -8.438) 16.218 3.948 ( 2.284 1.319 -12.005) 12.291 4.021 ( 14.381 8.303 1.660) 16.689 4.431 ( 0.080 0.046 -6.729) 6.729 4.492 ( 2.704 1.561 1.458) 3.446 4.595 ( 2.947 1.701 -4.755) 5.847 4.662 ( 1.113 0.643 -0.206) 1.301 4.886 ( -0.068 -0.039 7.951) 7.951 4.993 ( -9.431 -5.445 -0.206) 10.892 5.255 ( 9.689 5.594 21.938) 24.626 5.309 ( -2.915 -1.683 8.043) 8.719 5.416 ( -5.752 -3.321 2.029) 6.944 5.571 ( -3.825 -2.209 -5.597) 7.130 5.635 ( 19.835 11.452 3.457) 23.163 6.154 ( -3.673 -2.121 10.212) 11.058 6.391 ( -4.072 -2.351 0.275) 4.710 6.455 ( -10.126 -5.846 -4.547) 12.546 6.715 ( 8.361 4.827 -3.075) 10.132 6.749 ( 4.203 2.427 -10.628) 11.683 7.021 ( -1.001 -0.578 0.568) 1.288 7.066 ( -1.832 -1.057 -7.192) 7.497 7.163 ( -3.521 -2.033 19.680) 20.095 7.311 ( 6.947 4.011 -4.136) 9.025 7.315 ( -3.724 -2.150 -8.101) 9.171 7.551 ( 7.690 4.440 -4.516) 9.962 7.773 ( -8.276 -4.778 -18.825) 21.111 7.963 ( 2.078 1.200 -21.550) 21.683 8.189 ( 3.124 1.804 3.680) 5.153 8.258 ( 2.216 1.279 12.526) 12.785 8.870 ( -0.485 -0.280 -10.288) 10.303 8.948 ( -3.926 -2.267 -3.044) 5.460 9.082 ( 3.492 2.016 -0.328) 4.045 9.657 ( -1.590 -0.918 17.094) 17.193 9.718 ( -3.699 -2.136 4.132) 5.943 9.840 ( 1.326 0.766 5.425) 5.637 10.135 ( -3.489 -2.014 2.706) 4.853 10.147 ( -5.670 -3.274 -13.288) 14.813 10.306 ( 2.621 1.513 0.930) 3.166 10.818 ( 1.155 0.667 -4.530) 4.723 10.862 ( 2.018 1.165 -7.386) 7.745 10.899 ( 1.036 0.598 1.867) 2.217 11.061 ( 7.149 4.128 6.071) 10.247 11.492 ( -3.470 -2.003 0.332) 4.020 11.583 ( 2.915 1.683 -0.897) 3.484 12.057 ( -3.243 -1.873 -0.623) 3.797 12.094 ( -0.310 -0.179 -0.784) 0.862 12.373 ( -0.092 -0.053 3.745) 3.747 13.191 ( -2.449 -1.414 -9.301) 9.721 13.325 ( 3.352 1.935 3.640) 5.313 13.411 ( 0.061 0.035 -7.215) 7.216 15.590 ( -3.843 -2.219 4.047) 6.006 15.754 ( 6.331 3.655 4.536) 8.603 16.046 ( -3.836 -2.215 -3.702) 5.773 16.199 ( 4.193 2.421 -3.112) 5.755 16.643 ( 0.207 0.119 8.596) 8.600 16.981 ( -9.103 -5.255 9.642) 14.264 17.166 ( 2.483 1.434 13.247) 13.554 17.379 ( -0.083 -0.048 -2.451) 2.453 17.575 ( 1.819 1.050 2.430) 3.212 17.703 ( -15.224 -8.790 6.566) 18.766 18.172 ( -2.175 -1.256 -9.872) 10.187 18.188 ( 10.980 6.339 7.130) 14.546 ======================= Grid point 154 (49/65) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( -27.286 -15.753 5.234) 31.939 2.939 ( -21.419 -12.366 8.217) 26.062 3.273 ( -3.761 -2.171 29.453) 29.772 3.380 ( -4.470 -2.581 29.934) 30.376 3.854 ( 6.996 4.039 -13.699) 15.903 4.014 ( 11.966 6.909 -6.909) 15.449 4.324 ( 10.113 5.838 3.523) 12.197 4.327 ( -0.074 -0.043 -11.954) 11.954 4.471 ( -9.134 -5.273 -4.552) 11.487 4.594 ( 2.727 1.574 -2.105) 3.787 4.610 ( -5.577 -3.220 -0.616) 6.469 4.942 ( 2.726 1.574 3.685) 4.847 4.951 ( 0.720 0.416 5.802) 5.861 5.169 ( -8.948 -5.166 -3.830) 11.019 5.302 ( -2.260 -1.305 1.087) 2.827 5.506 ( -3.178 -1.835 -1.377) 3.919 5.716 ( 11.891 6.865 12.669) 18.682 5.981 ( 12.970 7.488 2.372) 15.163 6.139 ( -5.020 -2.898 2.572) 6.341 6.245 ( -8.295 -4.789 -0.624) 9.598 6.351 ( -4.717 -2.723 2.841) 6.143 6.678 ( 3.381 1.952 -10.995) 11.668 6.831 ( 7.428 4.289 -4.034) 9.479 7.010 ( 2.876 1.660 -2.078) 3.917 7.033 ( 6.539 3.775 -8.692) 11.514 7.169 ( -2.223 -1.283 -13.172) 13.420 7.252 ( -8.589 -4.959 12.980) 16.336 7.374 ( 5.186 2.994 -2.389) 6.447 7.499 ( -5.638 -3.255 0.260) 6.515 7.641 ( 9.323 5.383 -10.478) 15.023 7.807 ( 0.933 0.539 -4.691) 4.813 8.302 ( 6.720 3.880 -0.455) 7.773 8.443 ( 1.953 1.127 12.603) 12.803 8.799 ( -5.120 -2.956 -7.826) 9.808 8.837 ( 2.576 1.487 2.068) 3.623 9.132 ( 4.617 2.666 -3.061) 6.148 9.692 ( -4.117 -2.377 4.202) 6.344 9.769 ( -5.344 -3.085 3.352) 7.022 9.879 ( -1.645 -0.950 -3.665) 4.128 9.934 ( -1.803 -1.041 3.802) 4.335 10.122 ( -2.345 -1.354 2.195) 3.486 10.341 ( -0.330 -0.190 1.772) 1.812 10.782 ( 2.700 1.559 -7.814) 8.413 10.840 ( 2.854 1.648 -2.991) 4.450 10.961 ( 2.927 1.690 1.566) 3.726 11.251 ( 6.802 3.927 3.972) 8.801 11.423 ( -4.785 -2.763 1.906) 5.845 11.598 ( -0.433 -0.250 -1.103) 1.211 12.008 ( -1.331 -0.768 0.385) 1.584 12.066 ( -1.058 -0.611 -2.474) 2.760 12.381 ( -1.289 -0.744 0.559) 1.590 13.040 ( -1.875 -1.083 -9.235) 9.486 13.372 ( 0.468 0.270 -1.075) 1.204 13.457 ( 6.042 3.488 3.417) 7.769 15.545 ( -5.660 -3.268 3.108) 7.237 15.922 ( 6.507 3.757 4.218) 8.616 15.940 ( -3.144 -1.815 -3.589) 5.105 16.214 ( 1.334 0.770 -4.146) 4.422 16.742 ( -0.654 -0.377 9.232) 9.263 16.879 ( -12.158 -7.020 7.951) 16.135 17.336 ( -0.331 -0.191 12.469) 12.475 17.363 ( -2.278 -1.315 2.115) 3.376 17.484 ( -13.160 -7.598 1.644) 15.284 17.661 ( 3.890 2.246 4.031) 6.035 17.984 ( -5.552 -3.205 -11.276) 12.971 18.410 ( 7.940 4.584 1.708) 9.326 ======================= Grid point 155 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( -26.903 -15.532 9.542) 32.497 2.670 ( -26.030 -15.029 18.358) 35.220 3.557 ( -6.945 -4.010 20.151) 21.689 3.558 ( 1.589 0.917 24.922) 24.989 3.796 ( -8.381 -4.839 -10.583) 14.340 4.013 ( -4.175 -2.411 -13.532) 14.365 4.077 ( -10.785 -6.227 -3.688) 12.988 4.245 ( 6.612 3.818 -7.909) 10.993 4.491 ( 0.742 0.428 4.011) 4.102 4.519 ( -0.456 -0.263 -2.933) 2.980 4.700 ( 9.380 5.415 4.499) 11.728 5.036 ( 0.070 0.041 3.886) 3.887 5.043 ( -3.256 -1.880 8.363) 9.169 5.122 ( 4.416 2.549 -5.830) 7.745 5.275 ( 1.608 0.928 -1.084) 2.150 5.446 ( 0.782 0.452 -0.312) 0.955 5.887 ( 2.357 1.361 -4.970) 5.666 6.060 ( -5.999 -3.463 2.408) 7.333 6.103 ( 2.425 1.400 -6.011) 6.632 6.164 ( -1.720 -0.993 3.236) 3.797 6.276 ( -4.218 -2.435 0.268) 4.877 6.616 ( 0.183 0.106 -12.484) 12.486 6.859 ( -0.216 -0.124 -5.884) 5.889 6.916 ( -0.328 -0.189 -12.576) 12.581 7.090 ( 5.255 3.034 -0.822) 6.124 7.101 ( 9.129 5.271 -9.489) 14.184 7.173 ( -4.871 -2.812 5.559) 7.908 7.490 ( 4.721 2.726 3.714) 6.597 7.616 ( 4.292 2.478 16.707) 17.426 7.648 ( 8.923 5.152 -12.210) 15.976 7.922 ( 3.658 2.112 12.785) 13.465 8.386 ( 6.418 3.705 -7.690) 10.680 8.605 ( 2.634 1.521 8.895) 9.401 8.612 ( -3.894 -2.248 -9.785) 10.768 8.993 ( 4.918 2.839 11.771) 13.069 9.196 ( 6.471 3.736 -2.479) 7.872 9.483 ( -8.190 -4.728 -20.877) 22.919 9.671 ( -2.836 -1.638 2.801) 4.310 9.848 ( -3.666 -2.117 1.873) 4.629 10.060 ( 1.714 0.989 11.277) 11.450 10.066 ( -4.299 -2.482 -1.391) 5.156 10.330 ( -2.628 -1.517 0.698) 3.114 10.747 ( 1.604 0.926 -5.161) 5.483 10.912 ( 3.604 2.081 4.842) 6.385 11.021 ( 4.374 2.525 -3.030) 5.890 11.287 ( -4.334 -2.502 -0.554) 5.035 11.472 ( 3.965 2.289 7.181) 8.516 11.553 ( -5.635 -3.253 4.092) 7.686 12.000 ( -1.194 -0.689 -5.273) 5.450 12.018 ( 2.774 1.602 -2.013) 3.783 12.376 ( -0.351 -0.202 3.632) 3.654 12.914 ( -1.186 -0.685 -9.190) 9.291 13.385 ( -0.161 -0.093 1.998) 2.006 13.603 ( 7.064 4.078 0.818) 8.198 15.468 ( -6.503 -3.754 4.031) 8.523 15.856 ( -1.977 -1.142 -3.012) 3.780 16.063 ( 1.361 0.786 4.306) 4.584 16.157 ( 0.195 0.113 -4.347) 4.353 16.750 ( -10.038 -5.795 5.506) 12.832 16.817 ( -2.553 -1.474 8.758) 9.241 17.220 ( -14.428 -8.330 2.749) 16.885 17.394 ( -0.121 -0.070 0.716) 0.730 17.427 ( -1.461 -0.844 7.236) 7.430 17.724 ( -8.598 -4.964 -11.580) 15.254 17.792 ( 2.032 1.173 8.294) 8.620 18.515 ( 5.428 3.134 -4.055) 7.465 ======================= Grid point 156 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -23.666 -13.663 15.970) 31.651 2.281 ( -35.061 -20.242 5.744) 40.890 3.443 ( -23.118 -13.347 23.975) 35.881 3.648 ( -5.421 -3.130 14.362) 15.667 3.691 ( -8.818 -5.091 -16.686) 19.548 3.891 ( 4.935 2.849 22.559) 23.267 4.085 ( 7.925 4.575 -5.093) 10.473 4.238 ( 0.961 0.555 -8.201) 8.275 4.489 ( -3.052 -1.762 1.316) 3.762 4.537 ( 7.086 4.091 -7.545) 11.130 4.914 ( -4.474 -2.583 -9.561) 10.868 4.972 ( 4.363 2.519 13.760) 14.654 4.991 ( -6.215 -3.588 1.001) 7.245 5.180 ( 1.830 1.057 3.219) 3.851 5.364 ( 6.308 3.642 0.802) 7.328 5.527 ( 5.369 3.100 -0.112) 6.200 5.765 ( -1.871 -1.080 -13.519) 13.690 5.983 ( -6.251 -3.609 2.733) 7.718 6.043 ( -1.375 -0.794 -3.780) 4.100 6.163 ( 0.425 0.245 -3.960) 3.991 6.255 ( 0.897 0.518 2.294) 2.517 6.396 ( -4.479 -2.586 -9.418) 10.744 6.666 ( -8.079 -4.664 -8.902) 12.895 6.908 ( 6.462 3.731 -5.345) 9.178 7.177 ( 11.010 6.357 -9.741) 16.016 7.200 ( 4.644 2.681 3.425) 6.362 7.253 ( 1.662 0.959 9.468) 9.660 7.518 ( -0.405 -0.234 -2.909) 2.946 7.757 ( 7.127 4.115 1.729) 8.410 7.933 ( 7.699 4.445 17.158) 19.324 8.179 ( 7.500 4.330 13.610) 16.131 8.304 ( -2.345 -1.354 -14.018) 14.278 8.479 ( 2.796 1.614 -11.418) 11.865 8.732 ( 3.056 1.764 4.419) 5.655 9.058 ( -9.773 -5.642 -24.739) 27.191 9.225 ( 10.028 5.790 1.627) 11.694 9.336 ( 4.733 2.732 11.290) 12.543 9.624 ( -3.927 -2.267 -1.811) 4.883 9.785 ( -3.492 -2.016 -0.928) 4.138 9.972 ( -3.377 -1.950 -0.361) 3.917 10.194 ( 1.791 1.034 5.561) 5.933 10.252 ( -4.958 -2.863 -2.221) 6.141 10.721 ( 0.030 0.017 -2.523) 2.523 11.047 ( 4.342 2.507 -6.679) 8.352 11.050 ( 1.760 1.016 9.106) 9.330 11.192 ( -5.740 -3.314 1.929) 6.903 11.509 ( -6.344 -3.663 7.797) 10.699 11.613 ( 1.263 0.729 7.127) 7.275 11.924 ( 1.747 1.009 -7.572) 7.836 12.050 ( 3.741 2.160 -2.271) 4.880 12.503 ( 5.563 3.212 11.955) 13.572 12.771 ( -2.652 -1.531 -10.752) 11.180 13.391 ( -2.108 -1.217 2.112) 3.223 13.718 ( 6.812 3.933 -3.008) 8.421 15.428 ( -4.466 -2.579 7.196) 8.853 15.814 ( 0.404 0.233 -0.713) 0.852 15.978 ( -8.576 -4.951 1.110) 9.964 16.242 ( 5.720 3.303 2.381) 7.021 16.639 ( -6.442 -3.719 0.971) 7.502 16.841 ( -4.733 -2.732 7.184) 9.026 17.005 ( -11.301 -6.525 1.535) 13.139 17.404 ( -2.717 -1.568 -0.488) 3.175 17.439 ( -7.526 -4.345 -6.308) 10.738 17.461 ( -0.657 -0.379 2.732) 2.835 17.889 ( -3.172 -1.831 9.902) 10.558 18.530 ( 4.087 2.360 -7.765) 9.087 ======================= Grid point 161 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 0.000 -17.043 6.803) 18.351 3.331 ( 0.000 -16.061 31.500) 35.358 3.409 ( 0.000 -1.652 17.288) 17.367 3.583 ( -0.000 4.539 -5.624) 7.227 3.687 ( 0.000 -4.464 18.121) 18.663 3.778 ( -0.000 -1.053 -13.887) 13.927 4.057 ( -0.000 13.120 3.197) 13.504 4.326 ( -0.000 -1.926 -8.676) 8.887 4.443 ( 0.000 -11.611 0.814) 11.639 4.552 ( -0.000 11.820 -3.012) 12.198 4.759 ( -0.000 9.302 1.478) 9.418 4.801 ( 0.000 -16.469 1.705) 16.557 5.200 ( -0.000 8.450 5.314) 9.982 5.268 ( 0.000 -1.000 -2.032) 2.264 5.485 ( 0.000 -2.829 -5.866) 6.513 5.514 ( -0.000 5.967 7.593) 9.657 5.535 ( -0.000 9.030 8.123) 12.146 5.622 ( -0.000 13.205 2.389) 13.420 6.318 ( 0.000 -11.962 -0.804) 11.989 6.337 ( 0.000 2.925 12.583) 12.918 6.413 ( 0.000 -8.139 -4.161) 9.142 6.611 ( -0.000 2.985 -11.765) 12.138 6.694 ( -0.000 10.123 -3.609) 10.747 6.893 ( 0.000 -8.864 -10.564) 13.790 6.993 ( -0.000 -1.185 -8.536) 8.618 7.225 ( 0.000 -6.805 -8.061) 10.549 7.289 ( -0.000 13.586 -4.997) 14.476 7.379 ( 0.000 -3.432 16.794) 17.141 7.478 ( -0.000 8.722 -11.480) 14.418 7.617 ( 0.000 -7.208 -7.742) 10.578 7.780 ( -0.000 3.130 -7.338) 7.978 8.203 ( -0.000 1.732 0.405) 1.779 8.418 ( 0.000 -2.900 18.964) 19.185 8.808 ( 0.000 -1.498 1.127) 1.875 8.890 ( 0.000 -3.687 -8.432) 9.203 9.041 ( -0.000 5.863 -7.196) 9.282 9.716 ( 0.000 -13.072 3.317) 13.486 9.833 ( 0.000 -1.835 12.351) 12.487 9.958 ( -0.000 6.704 7.851) 10.324 9.998 ( -0.000 -1.354 -12.474) 12.548 10.147 ( 0.000 -5.517 1.482) 5.713 10.342 ( -0.000 6.657 1.279) 6.779 10.697 ( 0.000 -2.903 -6.717) 7.317 10.826 ( -0.000 7.311 -5.940) 9.420 10.908 ( 0.000 -5.173 2.739) 5.853 11.137 ( -0.000 9.575 4.052) 10.397 11.530 ( 0.000 -0.449 1.703) 1.761 11.556 ( 0.000 -0.532 1.159) 1.275 12.059 ( 0.000 -2.943 -2.025) 3.572 12.072 ( 0.000 -0.349 -0.835) 0.905 12.399 ( -0.000 0.098 0.252) 0.271 13.067 ( -0.000 -1.807 -11.930) 12.066 13.362 ( -0.000 0.481 -1.485) 1.561 13.368 ( -0.000 2.999 4.250) 5.202 15.665 ( 0.000 -1.657 4.590) 4.880 15.785 ( -0.000 4.782 4.398) 6.497 16.013 ( 0.000 -4.062 -3.461) 5.336 16.167 ( -0.000 4.902 -2.633) 5.565 16.750 ( 0.000 -0.092 10.227) 10.228 17.146 ( 0.000 -6.455 11.099) 12.840 17.258 ( 0.000 -3.173 9.300) 9.826 17.387 ( -0.000 3.273 3.974) 5.148 17.584 ( -0.000 1.263 0.498) 1.358 17.766 ( 0.000 -18.094 3.420) 18.414 18.025 ( -0.000 -3.093 -9.735) 10.215 18.271 ( -0.000 13.737 1.653) 13.836 ======================= Grid point 162 (53/65) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -14.127 -19.993 10.058) 26.466 3.303 ( -18.236 -4.485 11.682) 22.116 3.522 ( -2.658 -10.190 19.549) 22.205 3.651 ( 3.384 -10.326 5.173) 12.035 3.680 ( 1.912 5.057 0.181) 5.410 3.934 ( 8.004 0.112 9.093) 12.115 4.190 ( 2.534 -4.615 -1.415) 5.451 4.230 ( 1.181 -3.803 0.376) 4.000 4.430 ( 6.383 0.526 -0.138) 6.406 4.556 ( -6.538 5.987 -5.166) 10.260 4.789 ( 3.405 1.491 2.468) 4.462 4.817 ( 1.859 -1.038 2.253) 3.100 5.139 ( -9.713 6.231 -2.872) 11.892 5.257 ( -4.652 -0.906 -1.813) 5.075 5.331 ( -9.549 1.134 3.725) 10.313 5.539 ( -2.645 4.003 -3.809) 6.126 5.738 ( 5.615 12.419 -3.689) 14.120 5.854 ( 13.482 7.379 -0.991) 15.402 6.200 ( -3.492 -7.604 1.637) 8.527 6.289 ( -5.204 -6.474 0.014) 8.306 6.465 ( -5.416 5.732 2.146) 8.173 6.533 ( 1.633 0.275 -7.041) 7.233 6.731 ( 5.609 4.458 -3.066) 7.793 6.784 ( 8.355 -3.112 -9.456) 12.997 6.931 ( 6.491 3.112 -7.875) 10.669 7.006 ( -2.557 -6.457 -15.681) 17.150 7.309 ( -2.728 2.708 -7.912) 8.796 7.389 ( 4.387 8.708 -12.301) 15.697 7.502 ( -1.228 -3.319 11.887) 12.403 7.592 ( 0.205 -0.843 10.249) 10.286 7.861 ( 1.228 6.362 9.771) 11.724 8.227 ( 3.635 1.695 -3.332) 5.215 8.583 ( -0.308 -7.290 15.352) 16.998 8.730 ( -3.099 -1.677 -10.556) 11.129 8.899 ( 1.557 0.856 12.652) 12.777 9.020 ( 4.934 6.056 -9.145) 12.027 9.559 ( -0.168 -16.056 -9.989) 18.911 9.865 ( -6.184 0.405 -0.154) 6.199 9.924 ( -1.260 -0.825 2.982) 3.341 10.041 ( -3.936 -2.294 5.496) 7.139 10.165 ( 1.353 2.416 4.814) 5.554 10.395 ( -1.855 5.114 1.334) 5.602 10.631 ( 3.718 -3.647 -5.374) 7.484 10.864 ( 0.903 9.032 1.024) 9.135 10.890 ( 3.657 -4.292 -3.328) 6.547 11.261 ( 3.148 8.722 0.284) 9.277 11.511 ( -4.783 -1.744 5.080) 7.192 11.613 ( 1.585 -0.298 4.692) 4.961 11.988 ( -0.779 -4.032 -3.538) 5.420 12.050 ( -1.074 0.496 -2.579) 2.837 12.388 ( -0.336 0.333 -0.876) 0.995 12.924 ( 0.092 -0.290 -11.566) 11.570 13.379 ( 0.331 0.587 2.529) 2.617 13.455 ( 3.121 3.050 2.756) 5.161 15.653 ( -6.132 -1.607 4.132) 7.567 15.914 ( 4.591 2.685 3.244) 6.230 15.926 ( -1.165 -1.723 -2.833) 3.515 16.179 ( 0.284 3.943 -3.278) 5.135 16.861 ( -0.786 -1.450 10.903) 11.027 17.090 ( -12.567 -7.481 8.824) 17.081 17.352 ( 3.897 -2.427 3.868) 6.004 17.473 ( -1.934 -0.523 7.008) 7.288 17.559 ( -7.470 -15.291 -0.846) 17.040 17.651 ( 4.187 -1.831 3.537) 5.779 17.893 ( -1.614 -0.515 -8.429) 8.597 18.389 ( 2.928 9.494 -2.383) 10.217 ======================= Grid point 163 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -23.190 -14.690 11.876) 29.910 3.147 ( -26.307 -13.643 19.834) 35.659 3.519 ( 8.343 -8.795 -8.959) 15.074 3.664 ( 0.873 -23.926 7.403) 25.061 3.805 ( 2.252 6.270 10.340) 12.301 3.988 ( -1.482 -6.143 -6.055) 8.752 4.168 ( -4.732 -0.214 -0.985) 4.838 4.186 ( -0.311 2.757 4.432) 5.229 4.391 ( -5.619 -2.768 5.034) 8.036 4.666 ( 7.915 7.015 4.262) 11.402 4.772 ( -6.681 10.448 -2.397) 12.631 4.949 ( 10.062 -4.809 3.766) 11.771 5.087 ( -2.141 1.177 -0.615) 2.519 5.157 ( -4.227 1.239 0.152) 4.408 5.324 ( -6.542 4.950 2.771) 8.659 5.498 ( -2.947 7.932 0.793) 8.499 5.729 ( 4.355 5.138 -19.606) 20.731 5.999 ( 6.214 1.257 -1.582) 6.534 6.121 ( -3.885 -5.357 1.472) 6.779 6.183 ( -3.638 -7.916 1.866) 8.909 6.392 ( -8.551 4.729 -2.935) 10.203 6.480 ( 1.718 0.016 -9.229) 9.387 6.697 ( 3.378 -8.416 -12.975) 15.830 6.731 ( 3.475 1.504 -14.649) 15.131 6.931 ( 7.546 5.385 1.442) 9.382 7.068 ( 8.270 9.416 -1.210) 12.591 7.229 ( 0.967 1.180 0.626) 1.649 7.431 ( 7.149 6.250 -7.293) 11.973 7.590 ( -2.206 -2.352 12.830) 13.229 7.786 ( 3.891 4.407 14.904) 16.021 8.057 ( 2.540 2.082 11.366) 11.831 8.243 ( 3.632 3.147 -5.103) 7.009 8.522 ( -3.030 0.195 -12.352) 12.720 8.700 ( -0.193 -4.982 10.811) 11.906 8.983 ( 6.817 5.489 -9.758) 13.108 9.189 ( 4.775 1.853 17.678) 18.405 9.260 ( -4.426 -12.989 -16.703) 21.617 9.789 ( -7.162 -0.609 2.608) 7.646 9.876 ( -3.462 -1.588 -3.580) 5.227 9.985 ( 0.319 -8.978 -1.020) 9.041 10.273 ( -4.105 8.468 7.247) 11.877 10.392 ( -5.061 2.719 0.904) 5.815 10.616 ( 6.113 -5.266 -2.817) 8.547 10.871 ( 6.965 -3.378 -7.182) 10.560 11.008 ( 1.479 9.189 7.628) 12.034 11.330 ( -0.680 5.426 -2.303) 5.934 11.523 ( -0.694 -2.209 7.674) 8.016 11.673 ( -2.730 -0.331 7.130) 7.642 11.911 ( 0.976 -3.533 -5.142) 6.314 12.000 ( -0.983 1.982 -4.385) 4.912 12.411 ( 1.763 0.671 4.190) 4.595 12.803 ( -0.005 1.361 -11.297) 11.378 13.420 ( -0.278 0.507 3.380) 3.429 13.549 ( 4.980 2.351 -0.085) 5.508 15.592 ( -7.078 -2.034 4.885) 8.837 15.837 ( -1.619 -2.316 -3.450) 4.459 16.068 ( 6.079 2.841 3.770) 7.696 16.150 ( -2.882 3.596 -3.693) 5.906 16.915 ( -9.099 -7.749 7.563) 14.143 16.956 ( -7.363 -4.593 9.349) 12.756 17.299 ( -9.190 -13.376 -2.240) 16.382 17.411 ( 0.650 -0.800 3.353) 3.508 17.474 ( -0.712 -3.010 -0.209) 3.100 17.619 ( -2.209 -6.692 -7.581) 10.351 17.921 ( 0.737 4.630 10.318) 11.333 18.428 ( 2.640 5.494 -7.470) 9.641 ======================= Grid point 164 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -23.076 -10.708 15.471) 29.775 2.700 ( -39.241 -17.473 5.113) 43.259 3.376 ( 6.088 -22.295 -14.916) 27.507 3.544 ( 8.074 -24.770 3.109) 26.238 3.959 ( -8.463 -2.418 21.863) 23.568 4.027 ( 4.022 6.142 9.064) 11.665 4.108 ( 0.608 9.423 -6.949) 11.724 4.313 ( -2.020 7.276 6.526) 9.980 4.366 ( -2.583 3.791 -1.955) 4.987 4.652 ( -5.485 4.537 -3.234) 7.819 4.852 ( -5.249 -0.316 -2.206) 5.703 4.975 ( 0.970 2.443 1.548) 3.051 5.099 ( 2.394 -0.906 1.451) 2.942 5.208 ( 3.189 0.969 5.749) 6.645 5.293 ( -0.685 -1.227 -0.717) 1.578 5.518 ( 1.327 3.388 -9.821) 10.474 5.681 ( 0.445 6.122 3.375) 7.005 6.006 ( -0.728 -2.229 -4.429) 5.011 6.050 ( -5.950 -6.910 3.488) 9.762 6.109 ( -0.399 -3.435 0.299) 3.471 6.292 ( -0.748 -0.151 -4.711) 4.773 6.321 ( -1.894 -3.312 -6.628) 7.648 6.589 ( -0.470 1.613 -9.790) 9.933 6.718 ( 12.663 1.592 -6.494) 14.320 7.040 ( 0.695 7.116 -1.972) 7.417 7.236 ( 4.885 8.208 1.968) 9.753 7.341 ( 2.835 5.652 5.225) 8.202 7.488 ( 6.041 -0.065 -2.074) 6.387 7.712 ( 3.115 0.039 8.052) 8.634 8.011 ( 2.146 2.914 -2.951) 4.670 8.139 ( 6.368 -4.098 7.582) 10.717 8.327 ( 2.351 3.499 -4.090) 5.874 8.399 ( -2.436 7.473 5.230) 9.441 8.762 ( 0.222 -2.530 2.605) 3.638 8.879 ( -8.957 -9.003 -16.727) 21.002 9.036 ( 11.743 5.117 -10.064) 16.290 9.475 ( 4.216 1.433 18.478) 19.007 9.687 ( -8.244 -3.515 0.250) 8.966 9.766 ( -1.822 0.577 -8.596) 8.805 9.915 ( 2.503 -8.792 -0.746) 9.171 10.306 ( -7.470 0.172 1.167) 7.563 10.333 ( -6.837 6.067 2.722) 9.537 10.645 ( 4.987 -3.850 -0.056) 6.301 10.866 ( 8.212 -2.045 -8.354) 11.891 11.182 ( -0.339 6.078 9.026) 10.887 11.298 ( -4.925 1.866 1.270) 5.418 11.589 ( -0.014 -5.302 6.835) 8.651 11.718 ( -0.695 4.528 4.670) 6.542 11.820 ( -1.450 -2.314 -6.815) 7.342 11.988 ( 3.537 1.370 -3.239) 4.988 12.564 ( 6.800 2.175 10.648) 12.820 12.675 ( -2.183 2.125 -11.770) 12.158 13.443 ( -2.173 0.129 2.792) 3.541 13.615 ( 5.514 1.347 -3.633) 6.739 15.561 ( -5.325 -0.779 6.448) 8.399 15.779 ( 1.395 -3.102 -1.575) 3.748 16.079 ( -6.288 3.586 -0.959) 7.302 16.220 ( 6.586 2.903 3.215) 7.882 16.741 ( -11.740 -8.029 3.052) 14.547 16.936 ( -4.243 -10.336 4.790) 12.156 17.086 ( -8.313 -7.190 2.070) 11.184 17.338 ( -3.214 -8.588 -8.330) 12.388 17.462 ( -0.356 -0.771 3.739) 3.834 17.498 ( -2.197 2.343 -2.891) 4.322 18.066 ( -3.753 1.517 11.917) 12.585 18.403 ( 3.994 2.745 -9.020) 10.239 ======================= Grid point 170 (56/65) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( -0.000 -18.384 7.841) 19.986 3.503 ( 0.000 3.932 2.001) 4.412 3.577 ( -0.000 -9.318 2.582) 9.669 3.619 ( 0.000 -25.573 7.113) 26.544 3.745 ( 0.000 0.418 17.694) 17.699 3.868 ( 0.000 -4.615 -1.273) 4.788 4.095 ( 0.000 -15.243 9.684) 18.059 4.413 ( -0.000 7.524 15.830) 17.527 4.418 ( 0.000 7.311 -2.450) 7.710 4.529 ( 0.000 -5.260 -4.187) 6.723 4.776 ( 0.000 -5.300 -5.531) 7.660 4.820 ( 0.000 10.853 2.999) 11.259 5.135 ( 0.000 -0.886 -6.125) 6.189 5.360 ( 0.000 5.616 -1.261) 5.756 5.513 ( 0.000 7.643 8.605) 11.509 5.575 ( -0.000 6.920 -4.315) 8.155 5.640 ( -0.000 7.377 -20.421) 21.713 5.748 ( 0.000 9.298 -6.561) 11.380 6.173 ( 0.000 -9.383 4.396) 10.361 6.281 ( 0.000 -7.634 0.857) 7.682 6.397 ( 0.000 -0.824 -7.271) 7.317 6.559 ( 0.000 -2.777 -9.007) 9.425 6.622 ( 0.000 1.283 -8.709) 8.803 6.771 ( 0.000 -6.160 -15.740) 16.903 6.799 ( -0.000 15.479 11.847) 19.492 6.826 ( 0.000 2.125 -3.341) 3.959 7.200 ( 0.000 3.038 -10.501) 10.932 7.385 ( 0.000 13.899 -6.612) 15.392 7.620 ( 0.000 -4.704 13.835) 14.613 7.727 ( 0.000 -2.669 16.466) 16.681 8.025 ( 0.000 4.811 5.884) 7.601 8.195 ( 0.000 4.782 2.672) 5.478 8.567 ( 0.000 -0.995 -11.583) 11.626 8.706 ( 0.000 -10.714 11.644) 15.823 8.886 ( 0.000 8.444 -16.204) 18.272 9.119 ( 0.000 0.156 23.294) 23.295 9.317 ( 0.000 -14.965 -11.167) 18.672 9.876 ( 0.000 -0.282 -4.038) 4.048 9.927 ( 0.000 -6.724 0.405) 6.736 10.083 ( 0.000 -3.738 -0.625) 3.790 10.253 ( 0.000 4.695 8.126) 9.385 10.480 ( 0.000 4.933 3.597) 6.105 10.525 ( 0.000 -1.890 -4.976) 5.323 10.764 ( 0.000 -4.561 -6.627) 8.045 10.979 ( 0.000 11.180 6.070) 12.721 11.289 ( 0.000 8.712 -3.890) 9.541 11.623 ( 0.000 -0.917 6.798) 6.859 11.646 ( -0.000 -1.910 7.703) 7.937 11.902 ( 0.000 -4.670 -5.757) 7.413 12.030 ( 0.000 0.704 -3.689) 3.755 12.388 ( 0.000 0.606 0.804) 1.007 12.798 ( 0.000 2.112 -11.344) 11.538 13.421 ( 0.000 0.987 4.010) 4.130 13.478 ( 0.000 1.935 1.233) 2.294 15.734 ( 0.000 -2.371 3.406) 4.151 15.868 ( 0.000 -2.288 -4.660) 5.191 15.939 ( 0.000 2.780 3.731) 4.652 16.184 ( 0.000 5.589 -2.986) 6.337 16.972 ( 0.000 -4.291 11.138) 11.936 17.253 ( 0.000 -8.609 8.258) 11.929 17.320 ( 0.000 -3.175 4.952) 5.883 17.448 ( 0.000 -16.373 -3.622) 16.769 17.489 ( 0.000 -7.493 -3.591) 8.309 17.604 ( 0.000 -1.921 -0.934) 2.136 17.898 ( 0.000 5.052 4.680) 6.887 18.398 ( 0.000 8.761 -6.681) 11.018 ======================= Grid point 172 (57/65) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -2.818 -16.900 6.917) 18.477 3.295 ( -14.742 -5.747 -6.944) 17.279 3.396 ( 0.115 -38.748 4.131) 38.967 3.665 ( -22.130 -12.904 14.010) 29.198 3.805 ( 12.912 2.987 -2.643) 13.514 3.955 ( 1.413 10.732 5.178) 11.999 4.133 ( 1.459 -6.434 9.493) 11.561 4.342 ( -4.959 -0.759 -4.773) 6.925 4.533 ( 1.276 2.809 4.718) 5.637 4.622 ( 2.943 -1.476 -1.518) 3.625 4.736 ( 8.269 -0.902 6.128) 10.332 4.921 ( -2.043 5.352 1.582) 5.943 5.125 ( 3.757 4.219 1.990) 5.990 5.290 ( -4.048 3.508 -8.234) 9.823 5.409 ( -7.385 5.204 -14.764) 17.308 5.467 ( -2.788 4.291 -13.549) 14.483 5.696 ( -1.097 8.246 12.650) 15.140 5.853 ( 10.949 4.576 -7.428) 14.000 6.164 ( -2.173 -8.533 8.025) 11.914 6.196 ( -3.634 -7.358 2.012) 8.450 6.333 ( 0.890 -2.899 -8.367) 8.900 6.417 ( -2.171 -4.591 -10.606) 11.759 6.505 ( -0.804 -1.058 -5.165) 5.333 6.583 ( -1.158 3.490 -8.832) 9.567 6.930 ( 9.745 4.656 3.191) 11.262 7.079 ( 1.219 16.998 5.061) 17.777 7.187 ( 5.821 2.656 0.079) 6.399 7.402 ( -0.846 10.907 -6.408) 12.678 7.746 ( -0.874 -2.547 13.942) 14.200 7.933 ( 3.486 0.603 17.821) 18.168 7.994 ( 1.514 -3.826 -8.717) 9.640 8.350 ( -3.494 6.552 1.132) 7.511 8.448 ( 0.854 6.566 -0.249) 6.626 8.760 ( 0.494 -6.883 5.288) 8.694 8.778 ( 4.781 1.614 -11.766) 12.802 9.075 ( -3.772 -9.933 -9.860) 14.495 9.392 ( 1.513 -0.112 22.156) 22.208 9.792 ( -0.250 0.908 -10.837) 10.878 9.854 ( -0.415 -9.324 -0.058) 9.333 9.968 ( -9.209 -3.025 -1.569) 9.819 10.388 ( 5.176 0.668 3.099) 6.069 10.468 ( 2.074 -4.180 -3.597) 5.892 10.555 ( -4.590 6.428 7.621) 10.975 10.684 ( 2.279 -1.434 -6.886) 7.394 11.154 ( 1.636 9.852 7.222) 12.324 11.309 ( 2.659 6.783 -6.733) 9.920 11.633 ( -4.676 -3.399 7.962) 9.839 11.741 ( 0.845 -2.780 2.733) 3.989 11.819 ( 2.243 -1.910 -2.230) 3.695 11.973 ( -1.836 1.111 -5.392) 5.804 12.444 ( 2.279 0.545 6.640) 7.041 12.701 ( -0.187 4.552 -10.746) 11.672 13.476 ( -0.467 1.786 3.923) 4.336 13.505 ( 2.219 0.517 -1.019) 2.496 15.704 ( -3.492 -3.858 2.752) 5.886 15.790 ( -2.305 -0.814 -4.561) 5.175 16.040 ( 5.708 1.326 2.986) 6.577 16.186 ( -1.728 6.333 -3.161) 7.286 17.010 ( -2.397 -11.265 6.802) 13.375 17.118 ( -11.960 -11.630 3.055) 16.960 17.270 ( -4.671 -9.512 1.210) 10.666 17.361 ( 1.077 -7.827 -7.980) 11.230 17.423 ( 3.539 -2.452 5.085) 6.663 17.562 ( -1.343 -1.209 -3.394) 3.845 18.052 ( 2.956 3.666 11.373) 12.309 18.357 ( -0.253 5.737 -10.572) 12.031 ======================= Grid point 173 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 0.726 -21.538 -17.672) 27.869 2.924 ( -19.015 -10.140 17.672) 27.869 3.165 ( -3.375 -31.116 -6.642) 31.995 3.165 ( -25.260 -18.480 6.642) 31.995 4.073 ( 2.082 11.788 -7.779) 14.276 4.073 ( 9.168 7.697 7.779) 14.276 4.230 ( 0.383 0.746 -10.512) 10.546 4.230 ( 0.455 0.705 10.512) 10.546 4.587 ( 4.870 -2.788 -5.476) 7.841 4.587 ( -4.850 2.824 5.476) 7.841 4.931 ( 5.590 0.302 -6.896) 8.882 4.931 ( -2.534 4.992 6.896) 8.882 5.221 ( 6.068 -1.444 -8.789) 10.778 5.221 ( -4.284 4.533 8.789) 10.778 5.315 ( 1.122 -2.271 -8.690) 9.052 5.315 ( -2.528 -0.164 8.690) 9.052 5.879 ( 5.785 0.980 -11.663) 13.056 5.879 ( -2.044 5.500 11.663) 13.056 6.115 ( -6.373 -8.824 -5.819) 12.343 6.115 ( -4.456 -9.931 5.819) 12.343 6.228 ( 0.081 -2.414 -7.558) 7.934 6.228 ( -2.131 -1.137 7.558) 7.934 6.569 ( 2.357 6.990 -3.355) 8.104 6.569 ( 4.875 5.536 3.355) 8.104 7.166 ( 2.956 9.586 -3.547) 10.640 7.166 ( 6.824 7.353 3.547) 10.640 7.384 ( -1.278 8.002 -7.534) 11.065 7.384 ( 7.569 2.895 7.534) 11.065 7.853 ( 1.359 -4.007 -12.388) 13.091 7.853 ( -4.150 -0.827 12.388) 13.091 8.219 ( -1.276 7.035 -16.610) 18.083 8.219 ( 6.730 2.413 16.610) 18.083 8.629 ( 1.670 -2.901 -17.080) 17.404 8.629 ( -3.347 -0.004 17.080) 17.404 8.866 ( -3.582 2.152 -9.070) 9.987 8.866 ( 3.654 -2.026 9.070) 9.987 9.639 ( -1.113 1.834 -16.427) 16.566 9.639 ( 2.144 -0.047 16.427) 16.566 9.797 ( -4.218 -5.429 -2.684) 7.380 9.797 ( -2.593 -6.367 2.684) 7.380 10.420 ( 0.730 -4.982 -2.189) 5.491 10.420 ( -4.680 -1.859 2.189) 5.491 10.649 ( 6.283 0.861 -8.061) 10.257 10.649 ( -2.396 5.871 8.061) 10.257 11.311 ( 2.308 3.397 -5.781) 7.092 11.311 ( 1.788 3.697 5.781) 7.092 11.659 ( -0.573 -2.379 -8.770) 9.105 11.659 ( -1.774 -1.685 8.770) 9.105 11.892 ( 0.805 0.095 -6.724) 6.773 11.892 ( -0.321 0.745 6.724) 6.773 12.608 ( -2.074 5.484 -10.707) 12.207 12.608 ( 5.786 0.946 10.707) 12.207 13.518 ( 3.236 -0.643 -3.447) 4.771 13.518 ( -2.175 2.481 3.447) 4.771 15.691 ( -0.223 -2.969 -5.866) 6.578 15.691 ( -2.459 -1.678 5.866) 6.578 16.169 ( -2.420 6.342 -3.007) 7.425 16.169 ( 6.703 1.075 3.007) 7.425 16.877 ( -3.379 -16.350 -2.614) 16.899 16.877 ( -12.470 -11.102 2.614) 16.899 17.205 ( -1.258 -8.340 -7.909) 11.562 17.205 ( -6.593 -5.259 7.909) 11.562 17.495 ( -1.428 0.846 -4.005) 4.336 17.495 ( 1.447 -0.814 4.005) 4.336 18.253 ( 1.116 2.370 -12.896) 13.159 18.253 ( 1.494 2.152 12.896) 13.159 ======================= Grid point 181 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 0.000 -21.019 -9.245) 22.962 3.052 ( 0.000 -44.781 -1.691) 44.813 3.511 ( 0.000 -9.285 8.873) 12.843 3.685 ( -0.000 14.105 -0.565) 14.116 3.956 ( 0.000 1.920 10.193) 10.372 4.040 ( 0.000 -11.643 -1.334) 11.720 4.186 ( 0.000 1.389 15.232) 15.296 4.242 ( -0.000 -1.987 -14.804) 14.937 4.414 ( -0.000 -4.695 -15.611) 16.301 4.552 ( 0.000 1.024 6.460) 6.541 4.912 ( 0.000 0.912 15.721) 15.748 4.949 ( -0.000 1.171 -17.412) 17.452 5.071 ( -0.000 -0.188 -4.432) 4.436 5.140 ( -0.000 6.319 5.497) 8.376 5.395 ( -0.000 2.441 -12.033) 12.279 5.503 ( -0.000 1.061 -2.711) 2.911 5.641 ( -0.000 6.305 -9.198) 11.152 5.928 ( -0.000 4.997 10.356) 11.499 6.157 ( 0.000 -8.867 -1.761) 9.040 6.159 ( 0.000 -9.255 1.974) 9.463 6.284 ( -0.000 0.659 -0.801) 1.037 6.341 ( -0.000 -0.558 -2.032) 2.108 6.484 ( 0.000 -1.780 4.052) 4.426 6.620 ( -0.000 8.975 2.658) 9.360 6.920 ( -0.000 4.114 3.454) 5.372 7.152 ( -0.000 5.242 -2.201) 5.685 7.280 ( -0.000 14.361 3.161) 14.705 7.434 ( -0.000 10.418 -2.966) 10.832 7.843 ( -0.000 -3.321 -11.005) 11.495 7.889 ( 0.000 -0.640 12.822) 12.838 8.116 ( 0.000 -0.594 18.764) 18.773 8.290 ( -0.000 6.431 -14.769) 16.108 8.509 ( -0.000 4.839 -17.995) 18.635 8.699 ( -0.000 6.494 12.352) 13.956 8.816 ( 0.000 -14.543 16.132) 21.719 8.968 ( -0.000 0.072 -6.597) 6.598 9.609 ( 0.000 -1.158 18.031) 18.068 9.648 ( -0.000 2.629 -16.247) 16.458 9.771 ( 0.000 -9.390 -1.570) 9.521 10.022 ( 0.000 -2.894 -0.279) 2.907 10.299 ( 0.000 -2.067 -3.546) 4.104 10.363 ( 0.000 -6.815 -3.295) 7.570 10.664 ( -0.000 2.489 -0.092) 2.491 10.751 ( -0.000 6.959 10.134) 12.293 11.215 ( -0.000 3.706 -6.174) 7.201 11.278 ( -0.000 6.123 -1.695) 6.353 11.690 ( -0.000 0.259 -3.192) 3.202 11.730 ( 0.000 -5.366 0.704) 5.412 11.775 ( 0.000 -2.764 4.662) 5.419 11.959 ( -0.000 3.012 -1.919) 3.571 12.526 ( 0.000 -0.144 10.784) 10.785 12.634 ( -0.000 6.947 -10.167) 12.314 13.472 ( 0.000 -0.979 -1.984) 2.213 13.546 ( -0.000 3.730 3.927) 5.416 15.651 ( 0.000 -5.640 -4.462) 7.191 15.808 ( -0.000 0.992 -0.670) 1.197 16.025 ( 0.000 -1.287 2.753) 3.039 16.213 ( -0.000 7.078 -3.564) 7.924 16.917 ( 0.000 -17.978 -2.712) 18.182 17.147 ( 0.000 -9.075 -9.277) 12.977 17.161 ( 0.000 -10.201 3.616) 10.823 17.355 ( 0.000 -7.819 8.735) 11.723 17.423 ( 0.000 0.296 3.892) 3.903 17.520 ( -0.000 -1.295 -4.012) 4.216 18.134 ( 0.000 -0.582 1.743) 1.837 18.307 ( -0.000 6.594 -3.746) 7.584 ======================= Grid point 228 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.349 ( 0.000 -0.000 1.547) 1.547 3.443 ( -0.000 0.000 -8.802) 8.802 3.738 ( 0.000 -0.000 4.118) 4.118 3.752 ( -0.000 -0.000 18.827) 18.827 3.752 ( 0.000 -0.000 18.827) 18.827 3.964 ( 0.000 -0.000 18.480) 18.480 3.964 ( 0.000 -0.000 18.480) 18.480 4.317 ( -0.000 0.000 -7.090) 7.090 4.317 ( -0.000 0.000 -7.090) 7.090 4.650 ( -0.000 -0.000 3.994) 3.994 4.650 ( 0.000 -0.000 3.994) 3.994 5.076 ( 0.000 -0.000 4.860) 4.860 5.139 ( -0.000 0.000 -3.047) 3.047 5.139 ( 0.000 0.000 -3.047) 3.047 5.450 ( -0.000 0.000 -6.971) 6.971 5.478 ( -0.000 0.000 -2.073) 2.073 5.522 ( -0.000 0.000 -1.144) 1.144 5.522 ( 0.000 0.000 -1.144) 1.144 6.446 ( 0.000 -0.000 9.417) 9.417 6.447 ( -0.000 0.000 -4.879) 4.879 6.447 ( -0.000 0.000 -4.879) 4.879 6.504 ( 0.000 0.000 -0.879) 0.879 6.504 ( 0.000 0.000 -0.879) 0.879 6.847 ( -0.000 0.000 -12.448) 12.448 6.959 ( -0.000 0.000 -11.819) 11.819 6.959 ( 0.000 0.000 -11.819) 11.819 7.215 ( -0.000 0.000 -13.981) 13.981 7.215 ( -0.000 0.000 -13.981) 13.981 7.590 ( 0.000 -0.000 14.940) 14.940 7.705 ( 0.000 -0.000 6.543) 6.543 7.705 ( 0.000 -0.000 6.543) 6.543 8.183 ( -0.000 0.000 -1.641) 1.641 8.702 ( 0.000 -0.000 23.488) 23.488 8.832 ( -0.000 0.000 -13.513) 13.513 8.832 ( -0.000 0.000 -13.513) 13.513 8.884 ( 0.000 -0.000 11.613) 11.613 9.796 ( -0.000 0.000 -19.593) 19.593 9.956 ( 0.000 -0.000 8.347) 8.347 9.956 ( 0.000 -0.000 8.347) 8.347 9.961 ( 0.000 -0.000 6.808) 6.808 10.259 ( -0.000 -0.000 1.341) 1.341 10.259 ( 0.000 0.000 1.341) 1.341 10.687 ( -0.000 0.000 -3.121) 3.121 10.687 ( 0.000 0.000 -3.121) 3.121 11.016 ( -0.000 0.000 -1.329) 1.329 11.016 ( 0.000 0.000 -1.329) 1.329 11.585 ( 0.000 -0.000 5.168) 5.168 11.585 ( 0.000 -0.000 5.168) 5.168 12.055 ( -0.000 0.000 -2.998) 2.998 12.055 ( -0.000 0.000 -2.998) 2.998 12.383 ( -0.000 0.000 -2.140) 2.140 12.927 ( -0.000 0.000 -14.145) 14.145 13.368 ( 0.000 -0.000 2.706) 2.706 13.392 ( 0.000 -0.000 4.092) 4.092 15.769 ( 0.000 -0.000 5.030) 5.030 15.769 ( 0.000 -0.000 5.030) 5.030 16.057 ( -0.000 0.000 -2.887) 2.887 16.057 ( 0.000 0.000 -2.887) 2.887 16.880 ( 0.000 -0.000 12.415) 12.415 17.340 ( 0.000 -0.000 0.338) 0.338 17.405 ( 0.000 -0.000 14.198) 14.198 17.405 ( 0.000 -0.000 14.198) 14.198 17.567 ( -0.000 0.000 -1.227) 1.227 17.919 ( -0.000 0.000 -13.673) 13.673 18.048 ( -0.000 0.000 -0.389) 0.389 18.048 ( 0.000 0.000 -0.389) 0.389 ======================= Grid point 229 (61/65) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( -10.006 -5.777 -1.829) 11.697 3.371 ( 4.438 2.562 -1.812) 5.436 3.669 ( -5.239 -3.025 6.076) 8.574 3.774 ( -13.108 -7.568 21.441) 26.245 4.071 ( -6.467 -3.733 -3.365) 8.190 4.097 ( -6.795 -3.923 15.609) 17.470 4.191 ( 15.625 9.021 8.542) 19.962 4.197 ( -3.635 -2.099 15.874) 16.420 4.441 ( 4.447 2.567 1.383) 5.318 4.593 ( -1.819 -1.050 2.216) 3.053 4.721 ( -5.122 -2.957 -0.359) 5.926 4.977 ( -5.225 -3.016 -0.900) 6.100 5.016 ( -1.789 -1.033 2.902) 3.562 5.219 ( 0.547 0.316 -5.749) 5.783 5.334 ( -4.633 -2.675 -2.241) 5.800 5.438 ( -0.470 -0.271 -8.071) 8.089 5.480 ( 9.940 5.739 -15.619) 19.383 5.696 ( 16.411 9.475 -3.895) 19.346 6.355 ( -9.470 -5.467 5.644) 12.306 6.368 ( -3.457 -1.996 1.211) 4.172 6.423 ( -0.177 -0.102 -3.249) 3.255 6.488 ( -4.729 -2.730 -1.879) 5.775 6.609 ( 5.028 2.903 -4.782) 7.522 6.754 ( 4.105 2.370 -5.231) 7.059 6.775 ( 5.439 3.140 -4.994) 8.024 6.926 ( -7.264 -4.194 -15.848) 17.930 7.072 ( 13.588 7.845 -10.579) 18.923 7.156 ( 4.268 2.464 -9.919) 11.076 7.711 ( -3.595 -2.076 13.203) 13.840 7.761 ( -2.625 -1.515 15.006) 15.309 7.926 ( 5.368 3.099 15.263) 16.473 8.160 ( 1.259 0.727 -4.919) 5.129 8.589 ( -3.161 -1.825 -16.706) 17.100 8.762 ( 6.422 3.708 -15.448) 17.135 8.861 ( -3.901 -2.252 13.351) 14.090 9.121 ( 0.789 0.456 25.000) 25.017 9.534 ( -4.850 -2.800 -18.305) 19.142 9.934 ( -6.408 -3.700 6.798) 10.048 9.951 ( -2.832 -1.635 -3.235) 4.600 10.146 ( 3.255 1.879 9.381) 10.106 10.181 ( -3.853 -2.225 -1.913) 4.843 10.345 ( 3.247 1.875 0.901) 3.856 10.623 ( -0.387 -0.223 -2.021) 2.070 10.787 ( 6.308 3.642 5.143) 8.916 10.887 ( -2.304 -1.330 -6.857) 7.355 11.115 ( 7.979 4.607 -4.421) 10.219 11.615 ( -3.463 -1.999 7.883) 8.839 11.687 ( 1.257 0.726 8.033) 8.163 11.995 ( -1.134 -0.655 -5.670) 5.819 11.996 ( -1.793 -1.035 -4.299) 4.772 12.377 ( 0.902 0.521 0.786) 1.305 12.774 ( 0.738 0.426 -13.647) 13.674 13.409 ( 0.309 0.178 3.601) 3.619 13.451 ( 2.139 1.235 2.405) 3.447 15.742 ( -5.288 -3.053 4.787) 7.758 15.911 ( 5.348 3.088 4.774) 7.806 15.942 ( -4.216 -2.434 -3.034) 5.736 16.091 ( 2.933 1.693 -3.716) 5.028 17.017 ( -1.250 -0.722 13.402) 13.480 17.300 ( -9.194 -5.308 6.974) 12.703 17.419 ( -3.807 -2.198 5.102) 6.734 17.522 ( -1.569 -0.906 -0.224) 1.825 17.716 ( -7.992 -4.614 -8.621) 12.629 17.721 ( 8.200 4.734 13.223) 16.264 17.817 ( -7.661 -4.423 -7.089) 11.336 18.215 ( 8.977 5.183 -5.491) 11.731 ======================= Grid point 230 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -18.952 -10.942 6.013) 22.696 3.485 ( 9.691 5.595 -0.985) 11.233 3.633 ( -30.018 -17.331 14.726) 37.660 3.676 ( -1.267 -0.732 -1.438) 2.052 3.936 ( 3.127 1.806 -9.326) 10.000 4.125 ( -5.262 -3.038 14.178) 15.425 4.233 ( -9.956 -5.748 -3.496) 12.017 4.310 ( -6.074 -3.507 19.003) 20.256 4.487 ( -10.235 -5.909 -11.833) 16.724 4.565 ( 3.319 1.916 -1.478) 4.108 4.684 ( 7.536 4.351 13.941) 16.434 5.034 ( 2.058 1.188 -7.493) 7.861 5.035 ( 2.535 1.464 6.543) 7.168 5.147 ( 1.861 1.074 -7.295) 7.605 5.240 ( 0.567 0.328 -2.153) 2.251 5.425 ( 2.734 1.578 2.542) 4.053 5.493 ( 7.357 4.248 -6.019) 10.412 5.886 ( 10.699 6.177 -7.012) 14.206 6.258 ( -9.435 -5.447 6.740) 12.811 6.308 ( -6.272 -3.621 1.332) 7.363 6.345 ( -4.260 -2.460 -1.683) 5.199 6.408 ( -0.590 -0.341 -3.753) 3.815 6.569 ( 1.594 0.920 -10.601) 10.759 6.632 ( -2.883 -1.665 -13.324) 13.733 6.854 ( 6.704 3.871 -1.697) 7.925 6.936 ( 11.557 6.672 2.680) 13.611 7.182 ( 5.787 3.341 -2.870) 7.273 7.223 ( 12.721 7.345 -3.783) 15.169 7.778 ( -4.297 -2.481 12.218) 13.187 7.918 ( 0.656 0.379 11.533) 11.558 8.124 ( 2.319 1.339 -3.928) 4.753 8.216 ( 4.762 2.749 19.075) 19.852 8.349 ( -1.999 -1.154 -17.711) 17.861 8.720 ( 8.926 5.153 -16.500) 19.454 8.921 ( -5.033 -2.906 12.020) 13.351 9.207 ( -9.359 -5.403 -17.195) 20.309 9.402 ( 0.941 0.544 21.877) 21.904 9.809 ( -2.443 -1.410 -12.151) 12.474 9.878 ( -7.278 -4.202 4.768) 9.662 10.086 ( -3.225 -1.862 -2.508) 4.490 10.263 ( -0.830 -0.479 7.327) 7.389 10.395 ( -0.504 -0.291 2.610) 2.674 10.623 ( 2.255 1.302 -1.205) 2.869 10.789 ( 2.631 1.519 -10.600) 11.027 11.002 ( 6.956 4.016 10.160) 12.952 11.202 ( 7.414 4.281 -5.104) 9.967 11.643 ( -3.309 -1.910 8.422) 9.248 11.778 ( -2.521 -1.456 7.156) 7.726 11.892 ( -1.959 -1.131 -7.194) 7.542 11.923 ( 0.634 0.366 -3.948) 4.015 12.452 ( 3.003 1.734 6.770) 7.607 12.647 ( 1.192 0.688 -12.540) 12.616 13.451 ( 0.146 0.085 2.778) 2.783 13.512 ( 3.187 1.840 -0.544) 3.720 15.692 ( -5.874 -3.391 5.012) 8.433 15.846 ( -2.737 -1.580 -2.542) 4.056 16.056 ( 4.384 2.531 1.951) 5.425 16.081 ( 1.822 1.052 -2.012) 2.911 17.122 ( -3.864 -2.231 12.890) 13.640 17.152 ( -15.732 -9.083 7.159) 19.525 17.362 ( -4.674 -2.699 -5.909) 8.003 17.476 ( -1.143 -0.660 -3.127) 3.394 17.513 ( -7.233 -4.176 2.168) 8.629 17.601 ( -5.854 -3.380 -9.445) 11.614 18.005 ( 5.237 3.024 14.034) 15.282 18.257 ( 5.842 3.373 -9.581) 11.718 ======================= Grid point 237 (63/65) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 0.000 -2.586 -2.289) 3.453 3.343 ( 0.000 5.812 -3.106) 6.590 3.749 ( 0.000 -10.216 9.552) 13.986 3.928 ( 0.000 -13.008 -7.860) 15.199 4.140 ( 0.000 -6.105 6.736) 9.091 4.155 ( 0.000 -9.373 29.345) 30.806 4.238 ( 0.000 6.214 3.750) 7.258 4.446 ( 0.000 -18.099 -3.724) 18.478 4.522 ( -0.000 5.389 20.122) 20.831 4.525 ( 0.000 1.976 6.542) 6.834 4.757 ( 0.000 -1.230 -8.073) 8.166 4.821 ( 0.000 -10.518 -2.084) 10.722 5.129 ( 0.000 -4.193 -0.981) 4.306 5.197 ( 0.000 4.087 -11.619) 12.317 5.260 ( 0.000 10.819 -14.008) 17.699 5.401 ( -0.000 6.693 -6.543) 9.360 5.437 ( 0.000 12.482 4.887) 13.405 5.513 ( 0.000 10.269 -8.445) 13.295 6.379 ( 0.000 -2.919 -0.642) 2.989 6.395 ( 0.000 -3.678 2.722) 4.576 6.416 ( 0.000 -7.358 4.352) 8.549 6.519 ( 0.000 0.870 -6.088) 6.150 6.549 ( -0.000 -9.505 -3.296) 10.060 6.682 ( 0.000 10.955 6.115) 12.546 6.705 ( 0.000 -1.167 -7.847) 7.933 6.765 ( -0.000 -4.442 -8.438) 9.536 6.997 ( 0.000 11.869 -4.518) 12.700 7.083 ( 0.000 13.075 -7.076) 14.867 7.844 ( 0.000 -4.436 12.065) 12.855 7.958 ( 0.000 -2.643 18.047) 18.240 8.041 ( 0.000 -1.673 -0.698) 1.813 8.163 ( 0.000 8.365 11.449) 14.180 8.399 ( 0.000 -1.569 -18.363) 18.430 8.558 ( 0.000 7.680 -19.040) 20.530 9.001 ( 0.000 -5.903 13.535) 14.766 9.332 ( 0.000 -6.308 -15.767) 16.982 9.412 ( 0.000 -2.022 25.798) 25.877 9.847 ( 0.000 -5.476 -10.885) 12.184 10.040 ( 0.000 -4.791 3.734) 6.074 10.132 ( 0.000 -5.769 -3.422) 6.708 10.244 ( 0.000 7.020 6.485) 9.557 10.365 ( 0.000 8.422 -2.277) 8.724 10.607 ( 0.000 -6.502 4.877) 8.128 10.772 ( 0.000 -7.033 -8.011) 10.660 10.879 ( 0.000 10.895 7.306) 13.118 11.060 ( 0.000 10.961 -7.684) 13.386 11.733 ( 0.000 -1.406 8.817) 8.928 11.763 ( -0.000 -0.881 8.629) 8.674 11.899 ( 0.000 -4.039 -7.340) 8.378 11.961 ( 0.000 1.156 -6.261) 6.366 12.408 ( 0.000 1.033 5.378) 5.477 12.627 ( 0.000 1.719 -12.544) 12.661 13.447 ( 0.000 0.702 2.718) 2.807 13.466 ( 0.000 1.105 0.879) 1.412 15.819 ( 0.000 -3.256 4.300) 5.393 15.893 ( 0.000 -5.929 -3.974) 7.138 15.943 ( 0.000 3.235 4.818) 5.804 16.062 ( 0.000 5.247 -3.890) 6.532 17.171 ( 0.000 -2.460 13.965) 14.180 17.373 ( 0.000 0.183 1.446) 1.457 17.475 ( 0.000 -6.607 0.522) 6.627 17.535 ( 0.000 -6.777 -10.262) 12.298 17.568 ( -0.000 -7.206 5.874) 9.297 17.728 ( 0.000 -14.380 -5.187) 15.287 17.879 ( 0.000 9.058 11.682) 14.782 18.148 ( 0.000 11.346 -9.244) 14.635 ======================= Grid point 239 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 2.002 -7.876 -5.368) 9.740 3.283 ( -7.822 -2.204 5.368) 9.740 3.778 ( 2.328 -2.367 -7.217) 7.944 3.778 ( -3.214 0.833 7.217) 7.944 4.053 ( -6.942 -27.981 -10.425) 30.657 4.053 ( -20.762 -20.002 10.425) 30.657 4.290 ( 2.097 -2.536 -9.376) 9.937 4.290 ( -3.244 0.548 9.376) 9.937 4.597 ( 3.152 -2.755 -11.537) 12.273 4.597 ( -3.962 1.352 11.537) 12.273 4.800 ( 7.215 1.919 -13.528) 15.451 4.800 ( -1.945 7.208 13.528) 15.451 5.134 ( 0.648 4.227 -8.140) 9.195 5.134 ( 3.337 2.675 8.140) 9.195 5.260 ( 9.085 -2.297 -3.644) 10.054 5.260 ( -6.532 6.719 3.644) 10.054 5.656 ( 14.249 6.422 -10.653) 18.915 5.656 ( -1.563 15.551 10.653) 18.915 6.337 ( -2.977 -5.439 -3.421) 7.081 6.337 ( -3.222 -5.297 3.421) 7.081 6.418 ( -4.805 -5.590 -5.878) 9.428 6.418 ( -2.439 -6.956 5.878) 9.428 6.493 ( -1.336 -3.247 -2.987) 4.609 6.493 ( -2.143 -2.781 2.987) 4.609 6.851 ( 6.795 9.948 -2.167) 12.240 6.851 ( 5.218 10.858 2.167) 12.240 7.142 ( 0.868 12.491 -4.163) 13.195 7.142 ( 10.384 6.997 4.163) 13.195 7.925 ( -1.621 -2.756 -9.698) 10.211 7.925 ( -1.577 -2.782 9.698) 10.211 8.164 ( -3.013 0.956 -17.355) 17.641 8.164 ( 2.334 -2.132 17.355) 17.641 8.452 ( 7.004 6.787 -18.562) 20.968 8.452 ( 2.376 9.459 18.562) 20.968 9.079 ( -5.391 -7.214 -13.923) 16.582 9.079 ( -3.552 -8.276 13.923) 16.582 9.638 ( -0.767 -2.087 -18.817) 18.948 9.638 ( -1.424 -1.708 18.817) 18.948 10.005 ( -1.368 -7.502 -4.028) 8.624 10.005 ( -5.813 -4.936 4.028) 8.624 10.393 ( 2.783 4.793 -4.170) 6.936 10.393 ( 2.759 4.806 4.170) 6.936 10.634 ( -0.617 -3.212 -8.169) 8.799 10.634 ( -2.473 -2.140 8.169) 8.799 11.089 ( 5.796 8.885 -8.527) 13.611 11.089 ( 4.796 9.462 8.527) 13.611 11.771 ( -0.349 -5.044 -7.705) 9.215 11.771 ( -4.194 -2.824 7.705) 9.215 11.879 ( -1.853 1.719 -7.061) 7.500 11.879 ( 2.416 -0.745 7.061) 7.500 12.521 ( 0.280 2.721 -10.065) 10.430 12.521 ( 2.217 1.603 10.065) 10.430 13.480 ( 1.344 0.785 -1.545) 2.193 13.480 ( 0.008 1.556 1.545) 2.193 15.797 ( -0.148 -5.548 -4.120) 6.912 15.797 ( -4.731 -2.902 4.120) 6.912 16.055 ( -0.583 5.141 -4.068) 6.582 16.055 ( 4.744 2.066 4.068) 6.582 17.268 ( -5.766 -6.576 -10.716) 13.832 17.268 ( -2.812 -8.281 10.716) 13.832 17.383 ( 0.525 -8.145 -6.895) 10.685 17.383 ( -7.317 -3.618 6.895) 10.685 17.562 ( -4.944 -4.409 -4.142) 7.813 17.562 ( -1.346 -6.486 4.142) 7.813 18.119 ( 2.261 7.332 -12.380) 14.565 18.119 ( 5.219 5.625 12.380) 14.565 ======================= Grid point 316 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( -0.000 0.000 -0.503) 0.503 3.279 ( 0.000 0.000 0.503) 0.503 4.051 ( -0.000 -12.327 -7.185) 14.268 4.051 ( -0.000 -12.327 7.185) 14.268 4.051 ( 0.000 12.327 -7.185) 14.268 4.051 ( 0.000 12.327 7.185) 14.268 4.639 ( -0.000 -1.845 -10.558) 10.718 4.639 ( -0.000 1.845 -10.558) 10.718 4.639 ( 0.000 -1.845 10.558) 10.718 4.639 ( 0.000 1.845 10.558) 10.718 4.647 ( -0.000 0.000 -36.375) 36.375 4.647 ( 0.000 0.000 36.375) 36.375 5.233 ( 0.000 -8.074 -11.819) 14.314 5.233 ( 0.000 8.074 -11.819) 14.314 5.233 ( 0.000 -8.074 11.819) 14.314 5.233 ( 0.000 8.074 11.819) 14.314 5.242 ( -0.000 0.000 -5.163) 5.163 5.242 ( 0.000 -0.000 5.163) 5.163 6.444 ( -0.000 -1.772 -4.416) 4.758 6.444 ( -0.000 1.772 -4.416) 4.758 6.444 ( 0.000 -1.772 4.416) 4.758 6.444 ( 0.000 1.772 4.416) 4.758 6.641 ( -0.000 -0.000 -2.829) 2.829 6.641 ( 0.000 -0.000 2.829) 2.829 6.804 ( 0.000 -11.548 -7.735) 13.899 6.804 ( 0.000 -11.548 7.735) 13.899 6.804 ( 0.000 11.548 -7.735) 13.899 6.804 ( 0.000 11.548 7.735) 13.899 8.000 ( -0.000 0.000 -9.144) 9.144 8.000 ( 0.000 0.000 9.144) 9.144 8.234 ( -0.000 -4.876 -19.624) 20.221 8.234 ( -0.000 4.876 -19.624) 20.221 8.234 ( 0.000 -4.876 19.624) 20.221 8.234 ( 0.000 4.876 19.624) 20.221 9.201 ( -0.000 0.000 -14.893) 14.893 9.201 ( 0.000 0.000 14.893) 14.893 9.710 ( -0.000 0.000 -21.441) 21.441 9.710 ( 0.000 0.000 21.441) 21.441 10.192 ( -0.000 -6.841 -5.132) 8.552 10.192 ( -0.000 -6.841 5.132) 8.552 10.192 ( 0.000 6.841 -5.132) 8.552 10.192 ( 0.000 6.841 5.132) 8.552 10.807 ( 0.000 -8.232 -8.110) 11.556 10.807 ( 0.000 8.232 -8.110) 11.556 10.807 ( 0.000 -8.232 8.110) 11.556 10.807 ( 0.000 8.232 8.110) 11.556 11.855 ( -0.000 -1.386 -8.389) 8.503 11.855 ( -0.000 1.386 -8.389) 8.503 11.855 ( 0.000 -1.386 8.389) 8.503 11.855 ( 0.000 1.386 8.389) 8.503 12.484 ( -0.000 0.000 -9.893) 9.893 12.484 ( 0.000 0.000 9.893) 9.893 13.460 ( -0.000 0.000 -0.619) 0.619 13.460 ( 0.000 0.000 0.619) 0.619 15.934 ( 0.000 -4.373 -4.483) 6.263 15.934 ( 0.000 4.373 -4.483) 6.263 15.934 ( 0.000 -4.373 4.483) 6.263 15.934 ( 0.000 4.373 4.483) 6.263 17.334 ( -0.000 0.000 -9.744) 9.744 17.334 ( 0.000 0.000 9.744) 9.744 17.501 ( -0.000 0.000 -2.153) 2.153 17.501 ( 0.000 0.000 2.153) 2.153 17.849 ( 0.000 -10.783 -10.717) 15.203 17.849 ( 0.000 10.783 -10.717) 15.203 17.849 ( 0.000 -10.783 10.717) 15.203 17.849 ( 0.000 10.783 10.717) 15.203 =================== 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 3/33792 10.0 426.254 426.254 1356.863 0.000 -0.000 -0.000 3/33792 20.0 204.067 204.067 461.872 0.000 -0.000 -0.000 3/33792 30.0 87.824 87.824 174.596 0.000 -0.000 -0.000 3/33792 40.0 45.752 45.752 86.432 0.000 -0.000 -0.000 3/33792 50.0 28.374 28.374 52.640 0.000 -0.000 -0.000 3/33792 60.0 19.779 19.779 36.496 0.000 -0.000 -0.000 3/33792 70.0 14.907 14.907 27.509 0.000 -0.000 -0.000 3/33792 80.0 11.859 11.859 21.947 0.000 -0.000 -0.000 3/33792 90.0 9.809 9.809 18.231 0.000 -0.000 -0.000 3/33792 100.0 8.352 8.352 15.599 0.000 -0.000 -0.000 3/33792 110.0 7.271 7.271 13.650 0.000 -0.000 -0.000 3/33792 120.0 6.442 6.442 12.152 0.000 -0.000 -0.000 3/33792 130.0 5.787 5.787 10.967 0.000 -0.000 -0.000 3/33792 140.0 5.258 5.258 10.007 0.000 -0.000 -0.000 3/33792 150.0 4.823 4.823 9.213 0.000 -0.000 -0.000 3/33792 160.0 4.459 4.459 8.544 0.000 -0.000 -0.000 3/33792 170.0 4.149 4.149 7.974 0.000 -0.000 -0.000 3/33792 180.0 3.882 3.882 7.481 0.000 -0.000 -0.000 3/33792 190.0 3.651 3.651 7.050 0.000 -0.000 -0.000 3/33792 200.0 3.447 3.447 6.669 0.000 -0.000 -0.000 3/33792 210.0 3.266 3.266 6.331 0.000 -0.000 -0.000 3/33792 220.0 3.105 3.105 6.027 0.000 -0.000 -0.000 3/33792 230.0 2.961 2.961 5.754 0.000 -0.000 -0.000 3/33792 240.0 2.830 2.830 5.505 0.000 -0.000 -0.000 3/33792 250.0 2.710 2.710 5.279 0.000 -0.000 -0.000 3/33792 260.0 2.601 2.601 5.071 0.000 -0.000 -0.000 3/33792 270.0 2.501 2.501 4.880 0.000 -0.000 -0.000 3/33792 280.0 2.409 2.409 4.703 0.000 -0.000 -0.000 3/33792 290.0 2.324 2.324 4.539 0.000 -0.000 -0.000 3/33792 300.0 2.245 2.245 4.387 0.000 -0.000 -0.000 3/33792 310.0 2.171 2.171 4.245 0.000 -0.000 -0.000 3/33792 320.0 2.102 2.102 4.112 0.000 -0.000 -0.000 3/33792 330.0 2.038 2.038 3.988 0.000 -0.000 -0.000 3/33792 340.0 1.977 1.977 3.871 0.000 -0.000 -0.000 3/33792 350.0 1.920 1.920 3.761 0.000 -0.000 -0.000 3/33792 360.0 1.867 1.867 3.657 0.000 -0.000 -0.000 3/33792 370.0 1.816 1.816 3.559 0.000 -0.000 -0.000 3/33792 380.0 1.768 1.768 3.466 0.000 -0.000 -0.000 3/33792 390.0 1.723 1.723 3.378 0.000 -0.000 -0.000 3/33792 400.0 1.680 1.680 3.294 0.000 -0.000 -0.000 3/33792 410.0 1.639 1.639 3.214 0.000 -0.000 -0.000 3/33792 420.0 1.600 1.600 3.138 0.000 -0.000 -0.000 3/33792 430.0 1.563 1.563 3.066 0.000 -0.000 -0.000 3/33792 440.0 1.527 1.527 2.997 0.000 -0.000 -0.000 3/33792 450.0 1.494 1.494 2.931 0.000 -0.000 -0.000 3/33792 460.0 1.461 1.461 2.868 0.000 -0.000 -0.000 3/33792 470.0 1.430 1.430 2.808 0.000 -0.000 -0.000 3/33792 480.0 1.401 1.401 2.750 0.000 -0.000 -0.000 3/33792 490.0 1.372 1.372 2.695 0.000 -0.000 -0.000 3/33792 500.0 1.345 1.345 2.641 0.000 -0.000 -0.000 3/33792 510.0 1.319 1.319 2.590 0.000 -0.000 -0.000 3/33792 520.0 1.294 1.294 2.541 0.000 -0.000 -0.000 3/33792 530.0 1.269 1.269 2.493 0.000 -0.000 -0.000 3/33792 540.0 1.246 1.246 2.448 0.000 -0.000 -0.000 3/33792 550.0 1.224 1.224 2.404 0.000 -0.000 -0.000 3/33792 560.0 1.202 1.202 2.361 0.000 -0.000 -0.000 3/33792 570.0 1.181 1.181 2.320 0.000 -0.000 -0.000 3/33792 580.0 1.161 1.161 2.281 0.000 -0.000 -0.000 3/33792 590.0 1.141 1.141 2.242 0.000 -0.000 -0.000 3/33792 600.0 1.122 1.122 2.205 0.000 -0.000 -0.000 3/33792 610.0 1.104 1.104 2.170 0.000 -0.000 -0.000 3/33792 620.0 1.086 1.086 2.135 0.000 -0.000 -0.000 3/33792 630.0 1.069 1.069 2.101 0.000 -0.000 -0.000 3/33792 640.0 1.053 1.053 2.069 0.000 -0.000 -0.000 3/33792 650.0 1.036 1.036 2.037 0.000 -0.000 -0.000 3/33792 660.0 1.021 1.021 2.007 0.000 -0.000 -0.000 3/33792 670.0 1.006 1.006 1.977 0.000 -0.000 -0.000 3/33792 680.0 0.991 0.991 1.948 0.000 -0.000 -0.000 3/33792 690.0 0.977 0.977 1.920 0.000 -0.000 -0.000 3/33792 700.0 0.963 0.963 1.893 0.000 -0.000 -0.000 3/33792 710.0 0.949 0.949 1.867 0.000 -0.000 -0.000 3/33792 720.0 0.936 0.936 1.841 0.000 -0.000 -0.000 3/33792 730.0 0.924 0.924 1.816 0.000 -0.000 -0.000 3/33792 740.0 0.911 0.911 1.792 0.000 -0.000 -0.000 3/33792 750.0 0.899 0.899 1.768 0.000 -0.000 -0.000 3/33792 760.0 0.887 0.887 1.745 0.000 -0.000 -0.000 3/33792 770.0 0.876 0.876 1.722 0.000 -0.000 -0.000 3/33792 780.0 0.865 0.865 1.701 0.000 -0.000 -0.000 3/33792 790.0 0.854 0.854 1.679 0.000 -0.000 -0.000 3/33792 800.0 0.843 0.843 1.658 0.000 -0.000 -0.000 3/33792 810.0 0.833 0.833 1.638 0.000 -0.000 -0.000 3/33792 820.0 0.823 0.823 1.618 0.000 -0.000 -0.000 3/33792 830.0 0.813 0.813 1.599 0.000 -0.000 -0.000 3/33792 840.0 0.803 0.803 1.580 0.000 -0.000 -0.000 3/33792 850.0 0.794 0.794 1.562 0.000 -0.000 -0.000 3/33792 860.0 0.785 0.785 1.543 0.000 -0.000 -0.000 3/33792 870.0 0.776 0.776 1.526 0.000 -0.000 -0.000 3/33792 880.0 0.767 0.767 1.509 0.000 -0.000 -0.000 3/33792 890.0 0.758 0.758 1.492 0.000 -0.000 -0.000 3/33792 900.0 0.750 0.750 1.475 0.000 -0.000 -0.000 3/33792 910.0 0.742 0.742 1.459 0.000 -0.000 -0.000 3/33792 920.0 0.734 0.734 1.443 0.000 -0.000 -0.000 3/33792 930.0 0.726 0.726 1.428 0.000 -0.000 -0.000 3/33792 940.0 0.718 0.718 1.413 0.000 -0.000 -0.000 3/33792 950.0 0.711 0.711 1.398 0.000 -0.000 -0.000 3/33792 960.0 0.703 0.703 1.384 0.000 -0.000 -0.000 3/33792 970.0 0.696 0.696 1.370 0.000 -0.000 -0.000 3/33792 980.0 0.689 0.689 1.356 0.000 -0.000 -0.000 3/33792 990.0 0.682 0.682 1.342 0.000 -0.000 -0.000 3/33792 1000.0 0.675 0.675 1.329 0.000 -0.000 -0.000 3/33792 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|