----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:22:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.765391550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.953642500000000 Atomic positions (fractional): *1 Rb 0.99812257559269 0.02104460085809 0.76035974194405 85.468 2 Rb 0.49812257559269 0.02104460085809 0.73964025805595 85.468 *3 Rb 0.85764585864964 0.20565607562558 0.37922506556376 85.468 4 Rb 0.35764585864964 0.20565607562558 0.12077493443624 85.468 5 Rb 0.35764585864964 0.29434392437442 0.62077493443624 85.468 6 Rb 0.85764585864964 0.29434392437442 0.87922506556376 85.468 7 Rb 0.99812257559269 0.47895539914191 0.26035974194405 85.468 8 Rb 0.49812257559269 0.47895539914191 0.23964025805595 85.468 9 Rb 0.50187742440731 0.52104460085809 0.76035974194405 85.468 10 Rb 0.00187742440731 0.52104460085809 0.73964025805595 85.468 11 Rb 0.64235414135036 0.70565607562558 0.37922506556376 85.468 12 Rb 0.14235414135036 0.70565607562558 0.12077493443624 85.468 13 Rb 0.64235414135036 0.79434392437442 0.87922506556376 85.468 14 Rb 0.14235414135036 0.79434392437442 0.62077493443624 85.468 15 Rb 0.50187742440731 0.97895539914191 0.26035974194405 85.468 16 Rb 0.00187742440731 0.97895539914191 0.23964025805595 85.468 *17 O 0.23270595664886 0.11474713287687 0.46685482307477 15.999 18 O 0.73270595664886 0.11474713287687 0.03314517692523 15.999 19 O 0.73270595664886 0.38525286712313 0.53314517692523 15.999 20 O 0.23270595664886 0.38525286712313 0.96685482307477 15.999 21 O 0.26729404335114 0.61474713287687 0.46685482307477 15.999 22 O 0.76729404335114 0.61474713287687 0.03314517692523 15.999 23 O 0.26729404335114 0.88525286712313 0.96685482307477 15.999 24 O 0.76729404335114 0.88525286712313 0.53314517692523 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.765391550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.953642500000000 Atomic positions (fractional): *1 Rb 0.99812257559269 0.02104460085809 0.76035974194405 85.468 > 1 2 Rb 0.49812257559269 0.02104460085809 0.73964025805595 85.468 > 2 *3 Rb 0.85764585864964 0.20565607562558 0.37922506556376 85.468 > 3 4 Rb 0.35764585864964 0.20565607562558 0.12077493443624 85.468 > 4 5 Rb 0.35764585864964 0.29434392437442 0.62077493443624 85.468 > 5 6 Rb 0.85764585864964 0.29434392437442 0.87922506556376 85.468 > 6 7 Rb 0.99812257559269 0.47895539914191 0.26035974194405 85.468 > 7 8 Rb 0.49812257559269 0.47895539914191 0.23964025805595 85.468 > 8 9 Rb 0.50187742440731 0.52104460085809 0.76035974194405 85.468 > 9 10 Rb 0.00187742440731 0.52104460085809 0.73964025805595 85.468 > 10 11 Rb 0.64235414135036 0.70565607562558 0.37922506556376 85.468 > 11 12 Rb 0.14235414135036 0.70565607562558 0.12077493443624 85.468 > 12 13 Rb 0.64235414135036 0.79434392437442 0.87922506556376 85.468 > 13 14 Rb 0.14235414135036 0.79434392437442 0.62077493443624 85.468 > 14 15 Rb 0.50187742440731 0.97895539914191 0.26035974194405 85.468 > 15 16 Rb 0.00187742440731 0.97895539914191 0.23964025805595 85.468 > 16 *17 O 0.23270595664886 0.11474713287687 0.46685482307477 15.999 > 17 18 O 0.73270595664886 0.11474713287687 0.03314517692523 15.999 > 18 19 O 0.73270595664886 0.38525286712313 0.53314517692523 15.999 > 19 20 O 0.23270595664886 0.38525286712313 0.96685482307477 15.999 > 20 21 O 0.26729404335114 0.61474713287687 0.46685482307477 15.999 > 21 22 O 0.76729404335114 0.61474713287687 0.03314517692523 15.999 > 22 23 O 0.26729404335114 0.88525286712313 0.96685482307477 15.999 > 23 24 O 0.76729404335114 0.88525286712313 0.53314517692523 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.530783100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.907285000000000 Atomic positions (fractional): *1 Rb 0.49906128779635 0.02104460085809 0.38017987097203 85.468 > 1 2 Rb 0.99906128779634 0.02104460085809 0.38017987097203 85.468 > 1 3 Rb 0.49906128779635 0.02104460085809 0.88017987097203 85.468 > 1 4 Rb 0.99906128779634 0.02104460085809 0.88017987097203 85.468 > 1 5 Rb 0.24906128779635 0.02104460085809 0.36982012902797 85.468 > 2 6 Rb 0.74906128779634 0.02104460085809 0.36982012902797 85.468 > 2 7 Rb 0.24906128779635 0.02104460085809 0.86982012902797 85.468 > 2 8 Rb 0.74906128779634 0.02104460085809 0.86982012902797 85.468 > 2 *9 Rb 0.42882292932482 0.20565607562558 0.18961253278188 85.468 > 3 10 Rb 0.92882292932482 0.20565607562558 0.18961253278188 85.468 > 3 11 Rb 0.42882292932482 0.20565607562558 0.68961253278188 85.468 > 3 12 Rb 0.92882292932482 0.20565607562558 0.68961253278188 85.468 > 3 13 Rb 0.17882292932482 0.20565607562558 0.06038746721812 85.468 > 4 14 Rb 0.67882292932482 0.20565607562558 0.06038746721812 85.468 > 4 15 Rb 0.17882292932482 0.20565607562558 0.56038746721812 85.468 > 4 16 Rb 0.67882292932482 0.20565607562558 0.56038746721812 85.468 > 4 17 Rb 0.17882292932482 0.29434392437442 0.31038746721812 85.468 > 5 18 Rb 0.67882292932482 0.29434392437442 0.31038746721812 85.468 > 5 19 Rb 0.17882292932482 0.29434392437442 0.81038746721812 85.468 > 5 20 Rb 0.67882292932482 0.29434392437442 0.81038746721812 85.468 > 5 21 Rb 0.42882292932482 0.29434392437442 0.43961253278188 85.468 > 6 22 Rb 0.92882292932482 0.29434392437442 0.43961253278188 85.468 > 6 23 Rb 0.42882292932482 0.29434392437442 0.93961253278188 85.468 > 6 24 Rb 0.92882292932482 0.29434392437442 0.93961253278188 85.468 > 6 25 Rb 0.49906128779635 0.47895539914191 0.13017987097203 85.468 > 7 26 Rb 0.99906128779634 0.47895539914191 0.13017987097203 85.468 > 7 27 Rb 0.49906128779635 0.47895539914191 0.63017987097203 85.468 > 7 28 Rb 0.99906128779634 0.47895539914191 0.63017987097203 85.468 > 7 29 Rb 0.24906128779635 0.47895539914191 0.11982012902797 85.468 > 8 30 Rb 0.74906128779634 0.47895539914191 0.11982012902797 85.468 > 8 31 Rb 0.24906128779635 0.47895539914191 0.61982012902797 85.468 > 8 32 Rb 0.74906128779634 0.47895539914191 0.61982012902797 85.468 > 8 33 Rb 0.25093871220365 0.52104460085809 0.38017987097203 85.468 > 9 34 Rb 0.75093871220366 0.52104460085809 0.38017987097203 85.468 > 9 35 Rb 0.25093871220365 0.52104460085809 0.88017987097203 85.468 > 9 36 Rb 0.75093871220366 0.52104460085809 0.88017987097203 85.468 > 9 37 Rb 0.00093871220365 0.52104460085809 0.36982012902797 85.468 > 10 38 Rb 0.50093871220366 0.52104460085809 0.36982012902797 85.468 > 10 39 Rb 0.00093871220365 0.52104460085809 0.86982012902797 85.468 > 10 40 Rb 0.50093871220366 0.52104460085809 0.86982012902797 85.468 > 10 41 Rb 0.32117707067518 0.70565607562558 0.18961253278188 85.468 > 11 42 Rb 0.82117707067518 0.70565607562558 0.18961253278188 85.468 > 11 43 Rb 0.32117707067518 0.70565607562558 0.68961253278188 85.468 > 11 44 Rb 0.82117707067518 0.70565607562558 0.68961253278188 85.468 > 11 45 Rb 0.07117707067518 0.70565607562558 0.06038746721812 85.468 > 12 46 Rb 0.57117707067518 0.70565607562558 0.06038746721812 85.468 > 12 47 Rb 0.07117707067518 0.70565607562558 0.56038746721812 85.468 > 12 48 Rb 0.57117707067518 0.70565607562558 0.56038746721812 85.468 > 12 49 Rb 0.32117707067518 0.79434392437442 0.43961253278188 85.468 > 13 50 Rb 0.82117707067518 0.79434392437442 0.43961253278188 85.468 > 13 51 Rb 0.32117707067518 0.79434392437442 0.93961253278188 85.468 > 13 52 Rb 0.82117707067518 0.79434392437442 0.93961253278188 85.468 > 13 53 Rb 0.07117707067518 0.79434392437442 0.31038746721812 85.468 > 14 54 Rb 0.57117707067518 0.79434392437442 0.31038746721812 85.468 > 14 55 Rb 0.07117707067518 0.79434392437442 0.81038746721812 85.468 > 14 56 Rb 0.57117707067518 0.79434392437442 0.81038746721812 85.468 > 14 57 Rb 0.25093871220365 0.97895539914191 0.13017987097203 85.468 > 15 58 Rb 0.75093871220366 0.97895539914191 0.13017987097203 85.468 > 15 59 Rb 0.25093871220365 0.97895539914191 0.63017987097203 85.468 > 15 60 Rb 0.75093871220366 0.97895539914191 0.63017987097203 85.468 > 15 61 Rb 0.00093871220365 0.97895539914191 0.11982012902797 85.468 > 16 62 Rb 0.50093871220366 0.97895539914191 0.11982012902797 85.468 > 16 63 Rb 0.00093871220365 0.97895539914191 0.61982012902797 85.468 > 16 64 Rb 0.50093871220366 0.97895539914191 0.61982012902797 85.468 > 16 *65 O 0.11635297832443 0.11474713287687 0.23342741153739 15.999 > 17 66 O 0.61635297832443 0.11474713287687 0.23342741153739 15.999 > 17 67 O 0.11635297832443 0.11474713287687 0.73342741153739 15.999 > 17 68 O 0.61635297832443 0.11474713287687 0.73342741153739 15.999 > 17 69 O 0.36635297832443 0.11474713287687 0.01657258846261 15.999 > 18 70 O 0.86635297832443 0.11474713287687 0.01657258846261 15.999 > 18 71 O 0.36635297832443 0.11474713287687 0.51657258846261 15.999 > 18 72 O 0.86635297832443 0.11474713287687 0.51657258846261 15.999 > 18 73 O 0.36635297832443 0.38525286712313 0.26657258846261 15.999 > 19 74 O 0.86635297832443 0.38525286712313 0.26657258846261 15.999 > 19 75 O 0.36635297832443 0.38525286712313 0.76657258846261 15.999 > 19 76 O 0.86635297832443 0.38525286712313 0.76657258846261 15.999 > 19 77 O 0.11635297832443 0.38525286712313 0.48342741153739 15.999 > 20 78 O 0.61635297832443 0.38525286712313 0.48342741153739 15.999 > 20 79 O 0.11635297832443 0.38525286712313 0.98342741153739 15.999 > 20 80 O 0.61635297832443 0.38525286712313 0.98342741153739 15.999 > 20 81 O 0.13364702167557 0.61474713287687 0.23342741153739 15.999 > 21 82 O 0.63364702167557 0.61474713287687 0.23342741153739 15.999 > 21 83 O 0.13364702167557 0.61474713287687 0.73342741153739 15.999 > 21 84 O 0.63364702167557 0.61474713287687 0.73342741153739 15.999 > 21 85 O 0.38364702167557 0.61474713287687 0.01657258846261 15.999 > 22 86 O 0.88364702167557 0.61474713287687 0.01657258846261 15.999 > 22 87 O 0.38364702167557 0.61474713287687 0.51657258846261 15.999 > 22 88 O 0.88364702167557 0.61474713287687 0.51657258846261 15.999 > 22 89 O 0.13364702167557 0.88525286712313 0.48342741153739 15.999 > 23 90 O 0.63364702167557 0.88525286712313 0.48342741153739 15.999 > 23 91 O 0.13364702167557 0.88525286712313 0.98342741153739 15.999 > 23 92 O 0.63364702167557 0.88525286712313 0.98342741153739 15.999 > 23 93 O 0.38364702167557 0.88525286712313 0.26657258846261 15.999 > 24 94 O 0.88364702167557 0.88525286712313 0.26657258846261 15.999 > 24 95 O 0.38364702167557 0.88525286712313 0.76657258846261 15.999 > 24 96 O 0.88364702167557 0.88525286712313 0.76657258846261 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0148295 0.0000000 0.0000000 0.0000000 3.9642937 0.0000000 0.0000000 0.0000000 3.9931936 -------------------------- Born effective charges -------------------------- 1 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 2 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 3 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 4 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 5 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 6 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 7 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 8 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 9 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 10 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 11 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 12 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 13 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 14 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 15 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 16 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 17 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 18 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 19 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 20 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 21 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 22 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 23 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 24 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1368 Number of blocks in projector: 1368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1368, 1341), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.561 Solver_block: 200 / 400 - Time: 1.540 Solver_block: 300 / 400 - Time: 1.543 Solver_block: 400 / 400 - Time: 1.536 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.212 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1368 Number of blocks in projector: 1368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1368, 1341), data: False |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True |-- (288, 282), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-09 03:22:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:22:55]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.765391550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.953642500000000 Atomic positions (fractional): 1 Rb 0.99812257559269 0.02104460085809 0.76035974194405 85.468 2 Rb 0.49812257559269 0.02104460085809 0.73964025805595 85.468 3 Rb 0.85764585864964 0.20565607562558 0.37922506556376 85.468 4 Rb 0.35764585864964 0.20565607562558 0.12077493443624 85.468 5 Rb 0.35764585864964 0.29434392437442 0.62077493443624 85.468 6 Rb 0.85764585864964 0.29434392437442 0.87922506556376 85.468 7 Rb 0.99812257559269 0.47895539914191 0.26035974194405 85.468 8 Rb 0.49812257559269 0.47895539914191 0.23964025805595 85.468 9 Rb 0.50187742440731 0.52104460085809 0.76035974194405 85.468 10 Rb 0.00187742440731 0.52104460085809 0.73964025805595 85.468 11 Rb 0.64235414135036 0.70565607562558 0.37922506556376 85.468 12 Rb 0.14235414135036 0.70565607562558 0.12077493443624 85.468 13 Rb 0.64235414135036 0.79434392437442 0.87922506556376 85.468 14 Rb 0.14235414135036 0.79434392437442 0.62077493443624 85.468 15 Rb 0.50187742440731 0.97895539914191 0.26035974194405 85.468 16 Rb 0.00187742440731 0.97895539914191 0.23964025805595 85.468 17 O 0.23270595664886 0.11474713287687 0.46685482307477 15.999 18 O 0.73270595664886 0.11474713287687 0.03314517692523 15.999 19 O 0.73270595664886 0.38525286712313 0.53314517692523 15.999 20 O 0.23270595664886 0.38525286712313 0.96685482307477 15.999 21 O 0.26729404335114 0.61474713287687 0.46685482307477 15.999 22 O 0.76729404335114 0.61474713287687 0.03314517692523 15.999 23 O 0.26729404335114 0.88525286712313 0.96685482307477 15.999 24 O 0.76729404335114 0.88525286712313 0.53314517692523 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.530783100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.907285000000000 Atomic positions (fractional): 1 Rb 0.49906128779635 0.02104460085809 0.38017987097203 85.468 > 1 2 Rb 0.99906128779634 0.02104460085809 0.38017987097203 85.468 > 1 3 Rb 0.49906128779635 0.02104460085809 0.88017987097203 85.468 > 1 4 Rb 0.99906128779634 0.02104460085809 0.88017987097203 85.468 > 1 5 Rb 0.24906128779635 0.02104460085809 0.36982012902797 85.468 > 5 6 Rb 0.74906128779634 0.02104460085809 0.36982012902797 85.468 > 5 7 Rb 0.24906128779635 0.02104460085809 0.86982012902797 85.468 > 5 8 Rb 0.74906128779634 0.02104460085809 0.86982012902797 85.468 > 5 9 Rb 0.42882292932482 0.20565607562558 0.18961253278188 85.468 > 9 10 Rb 0.92882292932482 0.20565607562558 0.18961253278188 85.468 > 9 11 Rb 0.42882292932482 0.20565607562558 0.68961253278188 85.468 > 9 12 Rb 0.92882292932482 0.20565607562558 0.68961253278188 85.468 > 9 13 Rb 0.17882292932482 0.20565607562558 0.06038746721812 85.468 > 13 14 Rb 0.67882292932482 0.20565607562558 0.06038746721812 85.468 > 13 15 Rb 0.17882292932482 0.20565607562558 0.56038746721812 85.468 > 13 16 Rb 0.67882292932482 0.20565607562558 0.56038746721812 85.468 > 13 17 Rb 0.17882292932482 0.29434392437442 0.31038746721812 85.468 > 17 18 Rb 0.67882292932482 0.29434392437442 0.31038746721812 85.468 > 17 19 Rb 0.17882292932482 0.29434392437442 0.81038746721812 85.468 > 17 20 Rb 0.67882292932482 0.29434392437442 0.81038746721812 85.468 > 17 21 Rb 0.42882292932482 0.29434392437442 0.43961253278188 85.468 > 21 22 Rb 0.92882292932482 0.29434392437442 0.43961253278188 85.468 > 21 23 Rb 0.42882292932482 0.29434392437442 0.93961253278188 85.468 > 21 24 Rb 0.92882292932482 0.29434392437442 0.93961253278188 85.468 > 21 25 Rb 0.49906128779635 0.47895539914191 0.13017987097203 85.468 > 25 26 Rb 0.99906128779634 0.47895539914191 0.13017987097203 85.468 > 25 27 Rb 0.49906128779635 0.47895539914191 0.63017987097203 85.468 > 25 28 Rb 0.99906128779634 0.47895539914191 0.63017987097203 85.468 > 25 29 Rb 0.24906128779635 0.47895539914191 0.11982012902797 85.468 > 29 30 Rb 0.74906128779634 0.47895539914191 0.11982012902797 85.468 > 29 31 Rb 0.24906128779635 0.47895539914191 0.61982012902797 85.468 > 29 32 Rb 0.74906128779634 0.47895539914191 0.61982012902797 85.468 > 29 33 Rb 0.25093871220365 0.52104460085809 0.38017987097203 85.468 > 33 34 Rb 0.75093871220366 0.52104460085809 0.38017987097203 85.468 > 33 35 Rb 0.25093871220365 0.52104460085809 0.88017987097203 85.468 > 33 36 Rb 0.75093871220366 0.52104460085809 0.88017987097203 85.468 > 33 37 Rb 0.00093871220365 0.52104460085809 0.36982012902797 85.468 > 37 38 Rb 0.50093871220366 0.52104460085809 0.36982012902797 85.468 > 37 39 Rb 0.00093871220365 0.52104460085809 0.86982012902797 85.468 > 37 40 Rb 0.50093871220366 0.52104460085809 0.86982012902797 85.468 > 37 41 Rb 0.32117707067518 0.70565607562558 0.18961253278188 85.468 > 41 42 Rb 0.82117707067518 0.70565607562558 0.18961253278188 85.468 > 41 43 Rb 0.32117707067518 0.70565607562558 0.68961253278188 85.468 > 41 44 Rb 0.82117707067518 0.70565607562558 0.68961253278188 85.468 > 41 45 Rb 0.07117707067518 0.70565607562558 0.06038746721812 85.468 > 45 46 Rb 0.57117707067518 0.70565607562558 0.06038746721812 85.468 > 45 47 Rb 0.07117707067518 0.70565607562558 0.56038746721812 85.468 > 45 48 Rb 0.57117707067518 0.70565607562558 0.56038746721812 85.468 > 45 49 Rb 0.32117707067518 0.79434392437442 0.43961253278188 85.468 > 49 50 Rb 0.82117707067518 0.79434392437442 0.43961253278188 85.468 > 49 51 Rb 0.32117707067518 0.79434392437442 0.93961253278188 85.468 > 49 52 Rb 0.82117707067518 0.79434392437442 0.93961253278188 85.468 > 49 53 Rb 0.07117707067518 0.79434392437442 0.31038746721812 85.468 > 53 54 Rb 0.57117707067518 0.79434392437442 0.31038746721812 85.468 > 53 55 Rb 0.07117707067518 0.79434392437442 0.81038746721812 85.468 > 53 56 Rb 0.57117707067518 0.79434392437442 0.81038746721812 85.468 > 53 57 Rb 0.25093871220365 0.97895539914191 0.13017987097203 85.468 > 57 58 Rb 0.75093871220366 0.97895539914191 0.13017987097203 85.468 > 57 59 Rb 0.25093871220365 0.97895539914191 0.63017987097203 85.468 > 57 60 Rb 0.75093871220366 0.97895539914191 0.63017987097203 85.468 > 57 61 Rb 0.00093871220365 0.97895539914191 0.11982012902797 85.468 > 61 62 Rb 0.50093871220366 0.97895539914191 0.11982012902797 85.468 > 61 63 Rb 0.00093871220365 0.97895539914191 0.61982012902797 85.468 > 61 64 Rb 0.50093871220366 0.97895539914191 0.61982012902797 85.468 > 61 65 O 0.11635297832443 0.11474713287687 0.23342741153739 15.999 > 65 66 O 0.61635297832443 0.11474713287687 0.23342741153739 15.999 > 65 67 O 0.11635297832443 0.11474713287687 0.73342741153739 15.999 > 65 68 O 0.61635297832443 0.11474713287687 0.73342741153739 15.999 > 65 69 O 0.36635297832443 0.11474713287687 0.01657258846261 15.999 > 69 70 O 0.86635297832443 0.11474713287687 0.01657258846261 15.999 > 69 71 O 0.36635297832443 0.11474713287687 0.51657258846261 15.999 > 69 72 O 0.86635297832443 0.11474713287687 0.51657258846261 15.999 > 69 73 O 0.36635297832443 0.38525286712313 0.26657258846261 15.999 > 73 74 O 0.86635297832443 0.38525286712313 0.26657258846261 15.999 > 73 75 O 0.36635297832443 0.38525286712313 0.76657258846261 15.999 > 73 76 O 0.86635297832443 0.38525286712313 0.76657258846261 15.999 > 73 77 O 0.11635297832443 0.38525286712313 0.48342741153739 15.999 > 77 78 O 0.61635297832443 0.38525286712313 0.48342741153739 15.999 > 77 79 O 0.11635297832443 0.38525286712313 0.98342741153739 15.999 > 77 80 O 0.61635297832443 0.38525286712313 0.98342741153739 15.999 > 77 81 O 0.13364702167557 0.61474713287687 0.23342741153739 15.999 > 81 82 O 0.63364702167557 0.61474713287687 0.23342741153739 15.999 > 81 83 O 0.13364702167557 0.61474713287687 0.73342741153739 15.999 > 81 84 O 0.63364702167557 0.61474713287687 0.73342741153739 15.999 > 81 85 O 0.38364702167557 0.61474713287687 0.01657258846261 15.999 > 85 86 O 0.88364702167557 0.61474713287687 0.01657258846261 15.999 > 85 87 O 0.38364702167557 0.61474713287687 0.51657258846261 15.999 > 85 88 O 0.88364702167557 0.61474713287687 0.51657258846261 15.999 > 85 89 O 0.13364702167557 0.88525286712313 0.48342741153739 15.999 > 89 90 O 0.63364702167557 0.88525286712313 0.48342741153739 15.999 > 89 91 O 0.13364702167557 0.88525286712313 0.98342741153739 15.999 > 89 92 O 0.63364702167557 0.88525286712313 0.98342741153739 15.999 > 89 93 O 0.38364702167557 0.88525286712313 0.26657258846261 15.999 > 93 94 O 0.88364702167557 0.88525286712313 0.26657258846261 15.999 > 93 95 O 0.38364702167557 0.88525286712313 0.76657258846261 15.999 > 93 96 O 0.88364702167557 0.88525286712313 0.76657258846261 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0148295 0.0000000 0.0000000 0.0000000 3.9642937 0.0000000 0.0000000 0.0000000 3.9931936 -------------------------- Born effective charges -------------------------- 1 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 2 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 3 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 4 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 5 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 6 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 7 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 8 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 9 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 10 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 11 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 12 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 13 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 14 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 15 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 16 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 17 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 18 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 19 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 20 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 21 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 22 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 23 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 24 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 2026-01-09 03:23:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:23:08]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.765391550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.953642500000000 Atomic positions (fractional): 1 Rb 0.99812257559269 0.02104460085809 0.76035974194405 85.468 2 Rb 0.49812257559269 0.02104460085809 0.73964025805595 85.468 3 Rb 0.85764585864964 0.20565607562558 0.37922506556376 85.468 4 Rb 0.35764585864964 0.20565607562558 0.12077493443624 85.468 5 Rb 0.35764585864964 0.29434392437442 0.62077493443624 85.468 6 Rb 0.85764585864964 0.29434392437442 0.87922506556376 85.468 7 Rb 0.99812257559269 0.47895539914191 0.26035974194405 85.468 8 Rb 0.49812257559269 0.47895539914191 0.23964025805595 85.468 9 Rb 0.50187742440731 0.52104460085809 0.76035974194405 85.468 10 Rb 0.00187742440731 0.52104460085809 0.73964025805595 85.468 11 Rb 0.64235414135036 0.70565607562558 0.37922506556376 85.468 12 Rb 0.14235414135036 0.70565607562558 0.12077493443624 85.468 13 Rb 0.64235414135036 0.79434392437442 0.87922506556376 85.468 14 Rb 0.14235414135036 0.79434392437442 0.62077493443624 85.468 15 Rb 0.50187742440731 0.97895539914191 0.26035974194405 85.468 16 Rb 0.00187742440731 0.97895539914191 0.23964025805595 85.468 17 O 0.23270595664886 0.11474713287687 0.46685482307477 15.999 18 O 0.73270595664886 0.11474713287687 0.03314517692523 15.999 19 O 0.73270595664886 0.38525286712313 0.53314517692523 15.999 20 O 0.23270595664886 0.38525286712313 0.96685482307477 15.999 21 O 0.26729404335114 0.61474713287687 0.46685482307477 15.999 22 O 0.76729404335114 0.61474713287687 0.03314517692523 15.999 23 O 0.26729404335114 0.88525286712313 0.96685482307477 15.999 24 O 0.76729404335114 0.88525286712313 0.53314517692523 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.530783100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.516259440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.907285000000000 Atomic positions (fractional): 1 Rb 0.49906128779635 0.02104460085809 0.38017987097203 85.468 > 1 2 Rb 0.99906128779634 0.02104460085809 0.38017987097203 85.468 > 1 3 Rb 0.49906128779635 0.02104460085809 0.88017987097203 85.468 > 1 4 Rb 0.99906128779634 0.02104460085809 0.88017987097203 85.468 > 1 5 Rb 0.24906128779635 0.02104460085809 0.36982012902797 85.468 > 5 6 Rb 0.74906128779634 0.02104460085809 0.36982012902797 85.468 > 5 7 Rb 0.24906128779635 0.02104460085809 0.86982012902797 85.468 > 5 8 Rb 0.74906128779634 0.02104460085809 0.86982012902797 85.468 > 5 9 Rb 0.42882292932482 0.20565607562558 0.18961253278188 85.468 > 9 10 Rb 0.92882292932482 0.20565607562558 0.18961253278188 85.468 > 9 11 Rb 0.42882292932482 0.20565607562558 0.68961253278188 85.468 > 9 12 Rb 0.92882292932482 0.20565607562558 0.68961253278188 85.468 > 9 13 Rb 0.17882292932482 0.20565607562558 0.06038746721812 85.468 > 13 14 Rb 0.67882292932482 0.20565607562558 0.06038746721812 85.468 > 13 15 Rb 0.17882292932482 0.20565607562558 0.56038746721812 85.468 > 13 16 Rb 0.67882292932482 0.20565607562558 0.56038746721812 85.468 > 13 17 Rb 0.17882292932482 0.29434392437442 0.31038746721812 85.468 > 17 18 Rb 0.67882292932482 0.29434392437442 0.31038746721812 85.468 > 17 19 Rb 0.17882292932482 0.29434392437442 0.81038746721812 85.468 > 17 20 Rb 0.67882292932482 0.29434392437442 0.81038746721812 85.468 > 17 21 Rb 0.42882292932482 0.29434392437442 0.43961253278188 85.468 > 21 22 Rb 0.92882292932482 0.29434392437442 0.43961253278188 85.468 > 21 23 Rb 0.42882292932482 0.29434392437442 0.93961253278188 85.468 > 21 24 Rb 0.92882292932482 0.29434392437442 0.93961253278188 85.468 > 21 25 Rb 0.49906128779635 0.47895539914191 0.13017987097203 85.468 > 25 26 Rb 0.99906128779634 0.47895539914191 0.13017987097203 85.468 > 25 27 Rb 0.49906128779635 0.47895539914191 0.63017987097203 85.468 > 25 28 Rb 0.99906128779634 0.47895539914191 0.63017987097203 85.468 > 25 29 Rb 0.24906128779635 0.47895539914191 0.11982012902797 85.468 > 29 30 Rb 0.74906128779634 0.47895539914191 0.11982012902797 85.468 > 29 31 Rb 0.24906128779635 0.47895539914191 0.61982012902797 85.468 > 29 32 Rb 0.74906128779634 0.47895539914191 0.61982012902797 85.468 > 29 33 Rb 0.25093871220365 0.52104460085809 0.38017987097203 85.468 > 33 34 Rb 0.75093871220366 0.52104460085809 0.38017987097203 85.468 > 33 35 Rb 0.25093871220365 0.52104460085809 0.88017987097203 85.468 > 33 36 Rb 0.75093871220366 0.52104460085809 0.88017987097203 85.468 > 33 37 Rb 0.00093871220365 0.52104460085809 0.36982012902797 85.468 > 37 38 Rb 0.50093871220366 0.52104460085809 0.36982012902797 85.468 > 37 39 Rb 0.00093871220365 0.52104460085809 0.86982012902797 85.468 > 37 40 Rb 0.50093871220366 0.52104460085809 0.86982012902797 85.468 > 37 41 Rb 0.32117707067518 0.70565607562558 0.18961253278188 85.468 > 41 42 Rb 0.82117707067518 0.70565607562558 0.18961253278188 85.468 > 41 43 Rb 0.32117707067518 0.70565607562558 0.68961253278188 85.468 > 41 44 Rb 0.82117707067518 0.70565607562558 0.68961253278188 85.468 > 41 45 Rb 0.07117707067518 0.70565607562558 0.06038746721812 85.468 > 45 46 Rb 0.57117707067518 0.70565607562558 0.06038746721812 85.468 > 45 47 Rb 0.07117707067518 0.70565607562558 0.56038746721812 85.468 > 45 48 Rb 0.57117707067518 0.70565607562558 0.56038746721812 85.468 > 45 49 Rb 0.32117707067518 0.79434392437442 0.43961253278188 85.468 > 49 50 Rb 0.82117707067518 0.79434392437442 0.43961253278188 85.468 > 49 51 Rb 0.32117707067518 0.79434392437442 0.93961253278188 85.468 > 49 52 Rb 0.82117707067518 0.79434392437442 0.93961253278188 85.468 > 49 53 Rb 0.07117707067518 0.79434392437442 0.31038746721812 85.468 > 53 54 Rb 0.57117707067518 0.79434392437442 0.31038746721812 85.468 > 53 55 Rb 0.07117707067518 0.79434392437442 0.81038746721812 85.468 > 53 56 Rb 0.57117707067518 0.79434392437442 0.81038746721812 85.468 > 53 57 Rb 0.25093871220365 0.97895539914191 0.13017987097203 85.468 > 57 58 Rb 0.75093871220366 0.97895539914191 0.13017987097203 85.468 > 57 59 Rb 0.25093871220365 0.97895539914191 0.63017987097203 85.468 > 57 60 Rb 0.75093871220366 0.97895539914191 0.63017987097203 85.468 > 57 61 Rb 0.00093871220365 0.97895539914191 0.11982012902797 85.468 > 61 62 Rb 0.50093871220366 0.97895539914191 0.11982012902797 85.468 > 61 63 Rb 0.00093871220365 0.97895539914191 0.61982012902797 85.468 > 61 64 Rb 0.50093871220366 0.97895539914191 0.61982012902797 85.468 > 61 65 O 0.11635297832443 0.11474713287687 0.23342741153739 15.999 > 65 66 O 0.61635297832443 0.11474713287687 0.23342741153739 15.999 > 65 67 O 0.11635297832443 0.11474713287687 0.73342741153739 15.999 > 65 68 O 0.61635297832443 0.11474713287687 0.73342741153739 15.999 > 65 69 O 0.36635297832443 0.11474713287687 0.01657258846261 15.999 > 69 70 O 0.86635297832443 0.11474713287687 0.01657258846261 15.999 > 69 71 O 0.36635297832443 0.11474713287687 0.51657258846261 15.999 > 69 72 O 0.86635297832443 0.11474713287687 0.51657258846261 15.999 > 69 73 O 0.36635297832443 0.38525286712313 0.26657258846261 15.999 > 73 74 O 0.86635297832443 0.38525286712313 0.26657258846261 15.999 > 73 75 O 0.36635297832443 0.38525286712313 0.76657258846261 15.999 > 73 76 O 0.86635297832443 0.38525286712313 0.76657258846261 15.999 > 73 77 O 0.11635297832443 0.38525286712313 0.48342741153739 15.999 > 77 78 O 0.61635297832443 0.38525286712313 0.48342741153739 15.999 > 77 79 O 0.11635297832443 0.38525286712313 0.98342741153739 15.999 > 77 80 O 0.61635297832443 0.38525286712313 0.98342741153739 15.999 > 77 81 O 0.13364702167557 0.61474713287687 0.23342741153739 15.999 > 81 82 O 0.63364702167557 0.61474713287687 0.23342741153739 15.999 > 81 83 O 0.13364702167557 0.61474713287687 0.73342741153739 15.999 > 81 84 O 0.63364702167557 0.61474713287687 0.73342741153739 15.999 > 81 85 O 0.38364702167557 0.61474713287687 0.01657258846261 15.999 > 85 86 O 0.88364702167557 0.61474713287687 0.01657258846261 15.999 > 85 87 O 0.38364702167557 0.61474713287687 0.51657258846261 15.999 > 85 88 O 0.88364702167557 0.61474713287687 0.51657258846261 15.999 > 85 89 O 0.13364702167557 0.88525286712313 0.48342741153739 15.999 > 89 90 O 0.63364702167557 0.88525286712313 0.48342741153739 15.999 > 89 91 O 0.13364702167557 0.88525286712313 0.98342741153739 15.999 > 89 92 O 0.63364702167557 0.88525286712313 0.98342741153739 15.999 > 89 93 O 0.38364702167557 0.88525286712313 0.26657258846261 15.999 > 93 94 O 0.88364702167557 0.88525286712313 0.26657258846261 15.999 > 93 95 O 0.38364702167557 0.88525286712313 0.76657258846261 15.999 > 93 96 O 0.88364702167557 0.88525286712313 0.76657258846261 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0148295 0.0000000 0.0000000 0.0000000 3.9642937 0.0000000 0.0000000 0.0000000 3.9931936 -------------------------- Born effective charges -------------------------- 1 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 2 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 3 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 4 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 5 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 6 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 7 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 8 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 9 Rb 1.0408288 0.0074058 0.0168174 0.0111848 0.8812385 0.0362900 0.0098010 0.0038112 1.0715208 10 Rb 1.0408288 0.0074058 -0.0168174 0.0111848 0.8812385 -0.0362900 -0.0098010 -0.0038112 1.0715208 11 Rb 1.0915955 0.0571166 -0.0118016 0.0741752 1.2148545 0.0926448 0.0482901 0.1366735 1.0850075 12 Rb 1.0915955 0.0571166 0.0118016 0.0741752 1.2148545 -0.0926448 -0.0482901 -0.1366735 1.0850075 13 Rb 1.0915955 -0.0571166 -0.0118016 -0.0741752 1.2148545 -0.0926448 0.0482901 -0.1366735 1.0850075 14 Rb 1.0915955 -0.0571166 0.0118016 -0.0741752 1.2148545 0.0926448 -0.0482901 0.1366735 1.0850075 15 Rb 1.0408288 -0.0074058 0.0168174 -0.0111848 0.8812385 -0.0362900 0.0098010 -0.0038112 1.0715208 16 Rb 1.0408288 -0.0074058 -0.0168174 -0.0111848 0.8812385 0.0362900 -0.0098010 0.0038112 1.0715208 17 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 18 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 19 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 20 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 21 O -2.1324243 0.0403608 0.0475909 0.0241873 -2.0960931 0.0931071 0.0630787 0.0191586 -2.1565283 22 O -2.1324243 0.0403608 -0.0475909 0.0241873 -2.0960931 -0.0931071 -0.0630787 -0.0191586 -2.1565283 23 O -2.1324243 -0.0403608 0.0475909 -0.0241873 -2.0960931 -0.0931071 0.0630787 -0.0191586 -2.1565283 24 O -2.1324243 -0.0403608 -0.0475909 -0.0241873 -2.0960931 0.0931071 -0.0630787 0.0191586 -2.1565283 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 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 0.580 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.866 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 8.176 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 14.037 0.000 0.000) 14.037 0.314 ( 14.545 0.000 0.000) 14.545 0.493 ( 15.583 0.000 0.000) 15.583 0.733 ( 11.763 0.000 0.000) 11.763 0.870 ( 1.111 0.000 0.000) 1.111 0.982 ( 11.945 0.000 0.000) 11.945 1.076 ( -4.109 0.000 0.000) 4.109 1.090 ( 7.970 0.000 0.000) 7.970 1.208 ( 2.018 0.000 0.000) 2.018 1.304 ( -0.365 0.000 0.000) 0.365 1.311 ( -0.485 0.000 0.000) 0.485 1.328 ( -6.978 0.000 0.000) 6.978 1.420 ( -1.990 0.000 0.000) 1.990 1.430 ( -0.680 0.000 0.000) 0.680 1.433 ( 6.554 0.000 0.000) 6.554 1.573 ( 4.252 0.000 0.000) 4.252 1.581 ( 3.099 0.000 0.000) 3.099 1.689 ( 14.516 0.000 0.000) 14.516 1.696 ( 14.466 0.000 0.000) 14.466 1.924 ( -1.625 0.000 0.000) 1.625 1.942 ( -5.072 0.000 0.000) 5.072 1.995 ( 4.810 0.000 0.000) 4.810 2.072 ( -4.227 0.000 0.000) 4.227 2.129 ( 3.237 0.000 0.000) 3.237 2.145 ( 0.137 0.000 0.000) 0.137 2.337 ( 1.550 0.000 0.000) 1.550 2.339 ( -1.978 0.000 0.000) 1.978 2.499 ( 0.312 0.000 0.000) 0.312 2.568 ( 1.657 0.000 0.000) 1.657 2.572 ( -0.341 0.000 0.000) 0.341 2.775 ( -5.945 0.000 0.000) 5.945 2.942 ( -0.123 0.000 0.000) 0.123 2.957 ( -6.551 0.000 0.000) 6.551 3.090 ( -0.378 0.000 0.000) 0.378 3.149 ( 0.349 0.000 0.000) 0.349 3.170 ( 3.100 0.000 0.000) 3.100 3.180 ( -0.818 0.000 0.000) 0.818 3.251 ( 3.767 0.000 0.000) 3.767 3.311 ( 2.988 0.000 0.000) 2.988 3.343 ( 0.021 0.000 0.000) 0.021 3.358 ( -0.384 0.000 0.000) 0.384 3.398 ( -2.114 0.000 0.000) 2.114 3.465 ( -1.200 0.000 0.000) 1.200 3.776 ( -3.072 0.000 0.000) 3.072 3.778 ( -9.665 0.000 0.000) 9.665 3.814 ( -1.177 0.000 0.000) 1.177 3.861 ( -2.709 0.000 0.000) 2.709 3.960 ( -6.366 0.000 0.000) 6.366 4.721 ( 2.929 0.000 0.000) 2.929 4.728 ( 5.387 0.000 0.000) 5.387 4.967 ( -1.969 0.000 0.000) 1.969 5.032 ( 1.222 0.000 0.000) 1.222 5.147 ( 4.530 0.000 0.000) 4.530 5.182 ( 2.009 0.000 0.000) 2.009 5.288 ( 0.423 0.000 0.000) 0.423 5.325 ( 12.765 0.000 0.000) 12.765 5.394 ( 2.108 0.000 0.000) 2.108 5.468 ( 8.104 0.000 0.000) 8.104 5.613 ( -0.558 0.000 0.000) 0.558 5.829 ( -3.312 0.000 0.000) 3.312 6.027 ( 2.323 0.000 0.000) 2.323 6.136 ( 0.414 0.000 0.000) 0.414 6.395 ( -0.720 0.000 0.000) 0.720 6.729 ( 8.121 0.000 0.000) 8.121 7.182 ( -9.567 0.000 0.000) 9.567 7.380 ( 15.493 0.000 0.000) 15.493 8.094 ( -14.176 0.000 0.000) 14.176 8.176 ( -12.070 0.000 0.000) 12.070 8.226 ( 4.443 0.000 0.000) 4.443 8.293 ( -6.509 0.000 0.000) 6.509 8.629 ( -3.581 0.000 0.000) 3.581 8.732 ( -4.155 0.000 0.000) 4.155 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 11.353 0.000 0.000) 11.353 0.592 ( 10.764 0.000 0.000) 10.764 0.717 ( 7.372 0.000 0.000) 7.372 0.888 ( 4.405 0.000 0.000) 4.405 0.903 ( 1.918 0.000 0.000) 1.918 0.945 ( -7.625 0.000 0.000) 7.625 1.133 ( -3.360 0.000 0.000) 3.360 1.205 ( -1.683 0.000 0.000) 1.683 1.209 ( -1.500 0.000 0.000) 1.500 1.298 ( -0.675 0.000 0.000) 0.675 1.319 ( 4.712 0.000 0.000) 4.712 1.356 ( 4.254 0.000 0.000) 4.254 1.454 ( 1.571 0.000 0.000) 1.571 1.457 ( 13.456 0.000 0.000) 13.456 1.590 ( 7.409 0.000 0.000) 7.409 1.654 ( 5.476 0.000 0.000) 5.476 1.719 ( 8.103 0.000 0.000) 8.103 1.774 ( -10.678 0.000 0.000) 10.678 1.872 ( -2.669 0.000 0.000) 2.669 1.933 ( -8.440 0.000 0.000) 8.440 2.072 ( 19.607 0.000 0.000) 19.607 2.075 ( 19.483 0.000 0.000) 19.483 2.119 ( -2.908 0.000 0.000) 2.908 2.163 ( 11.370 0.000 0.000) 11.370 2.276 ( 11.012 0.000 0.000) 11.012 2.288 ( -2.946 0.000 0.000) 2.946 2.397 ( 4.416 0.000 0.000) 4.416 2.517 ( 2.281 0.000 0.000) 2.281 2.556 ( -3.916 0.000 0.000) 3.916 2.583 ( -1.246 0.000 0.000) 1.246 2.659 ( -1.727 0.000 0.000) 1.727 2.838 ( -4.094 0.000 0.000) 4.094 2.935 ( -0.432 0.000 0.000) 0.432 3.077 ( -0.877 0.000 0.000) 0.877 3.114 ( -2.436 0.000 0.000) 2.436 3.200 ( -2.014 0.000 0.000) 2.014 3.205 ( 2.226 0.000 0.000) 2.226 3.236 ( -9.964 0.000 0.000) 9.964 3.312 ( 0.144 0.000 0.000) 0.144 3.344 ( -5.611 0.000 0.000) 5.611 3.380 ( 4.951 0.000 0.000) 4.951 3.401 ( 5.378 0.000 0.000) 5.378 3.431 ( -1.583 0.000 0.000) 1.583 3.531 ( -11.682 0.000 0.000) 11.682 3.653 ( -8.479 0.000 0.000) 8.479 3.772 ( -2.814 0.000 0.000) 2.814 3.782 ( -4.733 0.000 0.000) 4.733 3.811 ( -6.349 0.000 0.000) 6.349 4.804 ( 4.463 0.000 0.000) 4.463 4.859 ( 6.394 0.000 0.000) 6.394 4.951 ( 0.109 0.000 0.000) 0.109 5.057 ( 0.751 0.000 0.000) 0.751 5.224 ( 2.002 0.000 0.000) 2.002 5.240 ( 3.381 0.000 0.000) 3.381 5.254 ( -2.574 0.000 0.000) 2.574 5.456 ( 3.427 0.000 0.000) 3.427 5.504 ( -2.207 0.000 0.000) 2.207 5.646 ( 14.463 0.000 0.000) 14.463 5.739 ( -4.904 0.000 0.000) 4.904 5.889 ( 26.503 0.000 0.000) 26.503 5.949 ( -1.406 0.000 0.000) 1.406 6.348 ( -4.302 0.000 0.000) 4.302 6.441 ( 20.204 0.000 0.000) 20.204 6.894 ( -17.273 0.000 0.000) 17.273 6.970 ( 14.294 0.000 0.000) 14.294 7.725 ( 16.052 0.000 0.000) 16.052 7.733 ( -18.720 0.000 0.000) 18.720 7.803 ( -23.049 0.000 0.000) 23.049 8.055 ( -15.199 0.000 0.000) 15.199 8.342 ( 5.982 0.000 0.000) 5.982 8.574 ( -1.717 0.000 0.000) 1.717 8.578 ( -10.207 0.000 0.000) 10.207 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 2.745 0.000 0.000) 2.745 0.768 ( 5.842 0.000 0.000) 5.842 0.798 ( -5.295 0.000 0.000) 5.295 0.813 ( 1.486 0.000 0.000) 1.486 0.944 ( 1.675 0.000 0.000) 1.675 0.952 ( 1.398 0.000 0.000) 1.398 1.099 ( 1.457 0.000 0.000) 1.457 1.160 ( -3.125 0.000 0.000) 3.125 1.285 ( 8.735 0.000 0.000) 8.735 1.288 ( -0.026 0.000 0.000) 0.026 1.306 ( -1.577 0.000 0.000) 1.577 1.435 ( 2.589 0.000 0.000) 2.589 1.468 ( -0.265 0.000 0.000) 0.265 1.522 ( -12.181 0.000 0.000) 12.181 1.631 ( 4.151 0.000 0.000) 4.151 1.722 ( 4.200 0.000 0.000) 4.200 1.755 ( -6.732 0.000 0.000) 6.732 1.809 ( -2.926 0.000 0.000) 2.926 1.862 ( 6.163 0.000 0.000) 6.163 1.941 ( 15.506 0.000 0.000) 15.506 2.008 ( -7.185 0.000 0.000) 7.185 2.187 ( -7.587 0.000 0.000) 7.587 2.371 ( 8.685 0.000 0.000) 8.685 2.394 ( 5.769 0.000 0.000) 5.769 2.456 ( -3.272 0.000 0.000) 3.272 2.506 ( -5.252 0.000 0.000) 5.252 2.509 ( 11.994 0.000 0.000) 11.994 2.515 ( 17.613 0.000 0.000) 17.613 2.564 ( 13.591 0.000 0.000) 13.591 2.661 ( -1.346 0.000 0.000) 1.346 2.707 ( 15.691 0.000 0.000) 15.691 2.757 ( -5.901 0.000 0.000) 5.901 2.939 ( -17.687 0.000 0.000) 17.687 2.945 ( 2.408 0.000 0.000) 2.408 3.004 ( -9.201 0.000 0.000) 9.201 3.068 ( -7.873 0.000 0.000) 7.873 3.079 ( -0.116 0.000 0.000) 0.116 3.159 ( -8.436 0.000 0.000) 8.436 3.265 ( 3.530 0.000 0.000) 3.530 3.300 ( -0.307 0.000 0.000) 0.307 3.351 ( -5.855 0.000 0.000) 5.855 3.359 ( -5.521 0.000 0.000) 5.521 3.497 ( 5.012 0.000 0.000) 5.012 3.529 ( 6.465 0.000 0.000) 6.465 3.545 ( -0.240 0.000 0.000) 0.240 3.665 ( -6.185 0.000 0.000) 6.185 3.703 ( -3.628 0.000 0.000) 3.628 3.704 ( -3.070 0.000 0.000) 3.070 4.891 ( 3.497 0.000 0.000) 3.497 4.943 ( -1.310 0.000 0.000) 1.310 4.980 ( 4.706 0.000 0.000) 4.706 5.049 ( -1.741 0.000 0.000) 1.741 5.221 ( -0.205 0.000 0.000) 0.205 5.232 ( -0.668 0.000 0.000) 0.668 5.323 ( 4.383 0.000 0.000) 4.383 5.420 ( -4.647 0.000 0.000) 4.647 5.536 ( 4.167 0.000 0.000) 4.167 5.633 ( -4.931 0.000 0.000) 4.931 6.016 ( 7.174 0.000 0.000) 7.174 6.026 ( 20.521 0.000 0.000) 20.521 6.202 ( -9.025 0.000 0.000) 9.025 6.478 ( -21.388 0.000 0.000) 21.388 6.537 ( 33.042 0.000 0.000) 33.042 6.893 ( 21.596 0.000 0.000) 21.596 7.225 ( -30.925 0.000 0.000) 30.925 7.312 ( 17.612 0.000 0.000) 17.612 7.329 ( -19.628 0.000 0.000) 19.628 7.694 ( -18.160 0.000 0.000) 18.160 8.042 ( 14.015 0.000 0.000) 14.015 8.326 ( -13.005 0.000 0.000) 13.005 8.458 ( 4.696 0.000 0.000) 4.696 8.534 ( -2.514 0.000 0.000) 2.514 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 0.000 13.164 0.000) 13.164 0.288 ( 0.000 15.412 0.000) 15.412 0.432 ( 0.000 10.974 0.000) 10.974 0.689 ( 0.000 16.858 0.000) 16.858 0.691 ( 0.000 0.856 0.000) 0.856 0.793 ( 0.000 -8.731 0.000) 8.731 0.906 ( 0.000 -6.077 0.000) 6.077 1.097 ( 0.000 -0.052 0.000) 0.052 1.161 ( 0.000 3.644 0.000) 3.644 1.267 ( 0.000 -4.470 0.000) 4.470 1.309 ( 0.000 -2.266 0.000) 2.266 1.405 ( 0.000 -2.009 0.000) 2.009 1.461 ( 0.000 0.837 0.000) 0.837 1.499 ( 0.000 -0.838 0.000) 0.838 1.507 ( 0.000 0.018 0.000) 0.018 1.509 ( 0.000 -0.191 0.000) 0.191 1.521 ( 0.000 -0.607 0.000) 0.607 1.546 ( 0.000 14.185 0.000) 14.185 1.650 ( 0.000 4.951 0.000) 4.951 1.775 ( 0.000 -22.124 0.000) 22.124 1.884 ( 0.000 -5.748 0.000) 5.748 2.004 ( 0.000 1.033 0.000) 1.033 2.027 ( 0.000 -9.375 0.000) 9.375 2.030 ( 0.000 6.796 0.000) 6.796 2.094 ( 0.000 -2.899 0.000) 2.899 2.295 ( 0.000 -4.314 0.000) 4.314 2.395 ( 0.000 2.952 0.000) 2.952 2.519 ( 0.000 -2.695 0.000) 2.695 2.630 ( 0.000 4.323 0.000) 4.323 2.698 ( 0.000 12.429 0.000) 12.429 2.803 ( 0.000 -3.762 0.000) 3.762 2.934 ( 0.000 -3.566 0.000) 3.566 3.064 ( 0.000 0.418 0.000) 0.418 3.107 ( 0.000 -1.738 0.000) 1.738 3.143 ( 0.000 5.309 0.000) 5.309 3.162 ( 0.000 1.965 0.000) 1.965 3.204 ( 0.000 0.170 0.000) 0.170 3.222 ( 0.000 4.108 0.000) 4.108 3.303 ( 0.000 1.927 0.000) 1.927 3.310 ( 0.000 -2.098 0.000) 2.098 3.389 ( 0.000 4.259 0.000) 4.259 3.432 ( 0.000 0.396 0.000) 0.396 3.468 ( 0.000 -1.037 0.000) 1.037 3.733 ( 0.000 -9.576 0.000) 9.576 3.822 ( 0.000 1.756 0.000) 1.756 3.881 ( 0.000 -0.698 0.000) 0.698 3.915 ( 0.000 2.373 0.000) 2.373 4.014 ( 0.000 -1.901 0.000) 1.901 4.687 ( 0.000 2.460 0.000) 2.460 4.720 ( 0.000 3.193 0.000) 3.193 4.880 ( 0.000 -7.971 0.000) 7.971 4.922 ( 0.000 -6.893 0.000) 6.893 5.161 ( 0.000 2.524 0.000) 2.524 5.264 ( 0.000 0.540 0.000) 0.540 5.269 ( 0.000 -1.999 0.000) 1.999 5.285 ( 0.000 2.304 0.000) 2.304 5.368 ( 0.000 15.236 0.000) 15.236 5.370 ( 0.000 4.121 0.000) 4.121 5.521 ( 0.000 13.548 0.000) 13.548 5.570 ( 0.000 -5.146 0.000) 5.146 6.002 ( 0.000 5.732 0.000) 5.732 6.139 ( 0.000 -22.356 0.000) 22.356 6.205 ( 0.000 -3.417 0.000) 3.417 6.326 ( 0.000 -24.399 0.000) 24.399 7.466 ( 0.000 21.394 0.000) 21.394 7.516 ( 0.000 18.716 0.000) 18.716 8.072 ( 0.000 -8.316 0.000) 8.316 8.087 ( 0.000 -9.456 0.000) 9.456 8.364 ( 0.000 5.131 0.000) 5.131 8.578 ( 0.000 -4.517 0.000) 4.517 8.768 ( 0.000 -0.138 0.000) 0.138 8.771 ( 0.000 -0.660 0.000) 0.660 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 10.534 10.898 0.000) 15.157 0.463 ( 10.816 9.381 0.000) 14.317 0.548 ( 9.213 4.098 0.000) 10.084 0.778 ( 6.889 3.849 0.000) 7.891 0.835 ( 3.261 -5.741 0.000) 6.603 0.951 ( 17.308 3.288 0.000) 17.617 1.050 ( 10.886 -4.466 0.000) 11.767 1.097 ( -2.341 1.274 0.000) 2.665 1.150 ( 0.994 -0.177 0.000) 1.010 1.253 ( -1.386 -3.328 0.000) 3.605 1.296 ( -0.439 -2.446 0.000) 2.485 1.319 ( -6.533 -2.648 0.000) 7.049 1.397 ( -5.049 1.138 0.000) 5.176 1.461 ( -0.429 1.511 0.000) 1.571 1.509 ( 0.740 -1.596 0.000) 1.759 1.597 ( 4.269 12.537 0.000) 13.244 1.672 ( 10.318 2.351 0.000) 10.582 1.682 ( 14.061 -1.624 0.000) 14.154 1.716 ( 9.293 3.999 0.000) 10.117 1.845 ( 7.441 -18.516 0.000) 19.955 1.932 ( 4.177 -3.228 0.000) 5.280 1.957 ( -4.347 1.532 0.000) 4.609 2.032 ( -0.126 -7.472 0.000) 7.473 2.033 ( 0.781 5.219 0.000) 5.277 2.059 ( -3.700 -3.985 0.000) 5.438 2.299 ( 0.463 -4.600 0.000) 4.623 2.380 ( -1.138 2.968 0.000) 3.179 2.518 ( -0.834 -4.145 0.000) 4.228 2.611 ( -0.965 3.311 0.000) 3.449 2.683 ( -1.179 11.537 0.000) 11.598 2.737 ( -5.055 -2.682 0.000) 5.722 2.914 ( -1.335 -3.023 0.000) 3.304 3.015 ( -3.659 3.516 0.000) 5.075 3.102 ( -0.805 0.275 0.000) 0.850 3.162 ( 1.674 1.279 0.000) 2.107 3.174 ( 1.189 1.859 0.000) 2.207 3.214 ( -0.299 3.452 0.000) 3.465 3.247 ( 3.080 0.785 0.000) 3.178 3.324 ( 2.249 0.990 0.000) 2.458 3.333 ( 0.182 -2.914 0.000) 2.920 3.393 ( 0.110 4.628 0.000) 4.630 3.399 ( -3.030 0.496 0.000) 3.071 3.449 ( -1.908 -1.605 0.000) 2.493 3.725 ( -0.792 -9.022 0.000) 9.056 3.791 ( -4.061 1.968 0.000) 4.513 3.808 ( -7.777 2.169 0.000) 8.074 3.862 ( -2.789 0.249 0.000) 2.800 3.939 ( -6.328 -2.126 0.000) 6.675 4.745 ( 2.494 2.540 0.000) 3.560 4.745 ( 4.647 1.982 0.000) 5.052 4.900 ( 1.145 -5.615 0.000) 5.730 4.925 ( 1.181 -6.615 0.000) 6.719 5.228 ( 5.532 6.062 0.000) 8.207 5.284 ( 2.237 0.648 0.000) 2.329 5.336 ( 2.373 12.453 0.000) 12.677 5.339 ( 3.562 -1.188 0.000) 3.755 5.425 ( 5.166 3.522 0.000) 6.252 5.532 ( 2.404 1.967 0.000) 3.106 5.616 ( 4.971 5.243 0.000) 7.225 5.636 ( 10.691 -11.978 0.000) 16.055 6.020 ( -7.790 -5.965 0.000) 9.811 6.117 ( -1.348 -22.208 0.000) 22.249 6.139 ( 12.011 5.096 0.000) 13.047 6.550 ( 13.434 -14.229 0.000) 19.568 7.390 ( -10.844 17.164 0.000) 20.303 7.587 ( 10.357 17.324 0.000) 20.183 7.933 ( -12.857 -10.645 0.000) 16.692 8.141 ( 4.815 -8.985 0.000) 10.194 8.237 ( -11.282 5.305 0.000) 12.467 8.406 ( -13.712 1.311 0.000) 13.774 8.656 ( -4.947 2.813 0.000) 5.690 8.728 ( -4.411 -0.663 0.000) 4.460 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 9.730 7.153 0.000) 12.076 0.671 ( 8.403 6.360 0.000) 10.538 0.732 ( 7.514 1.526 0.000) 7.668 0.893 ( 3.572 1.811 0.000) 4.005 0.897 ( 2.043 -1.521 0.000) 2.547 0.989 ( -6.183 4.137 0.000) 7.440 1.136 ( -3.217 0.291 0.000) 3.230 1.161 ( -1.992 -4.373 0.000) 4.806 1.164 ( 1.135 -3.110 0.000) 3.310 1.262 ( 2.250 -3.180 0.000) 3.895 1.270 ( 2.429 -8.941 0.000) 9.265 1.305 ( 2.213 -3.061 0.000) 3.777 1.431 ( 2.382 0.951 0.000) 2.565 1.497 ( 1.700 -1.075 0.000) 2.012 1.575 ( 14.493 4.700 0.000) 15.236 1.689 ( 2.851 7.824 0.000) 8.327 1.809 ( 4.329 3.136 0.000) 5.346 1.810 ( -8.707 4.034 0.000) 9.596 1.925 ( -8.035 -1.996 0.000) 8.280 1.978 ( 4.749 6.808 0.000) 8.301 2.025 ( -1.236 -6.764 0.000) 6.876 2.050 ( 15.637 -4.817 0.000) 16.362 2.080 ( 19.243 0.970 0.000) 19.268 2.117 ( 13.440 -2.683 0.000) 13.705 2.160 ( 15.841 -6.189 0.000) 17.007 2.330 ( 3.642 -4.353 0.000) 5.676 2.346 ( -2.621 2.959 0.000) 3.953 2.446 ( -5.571 -6.027 0.000) 8.207 2.611 ( 0.957 0.542 0.000) 1.100 2.662 ( -0.451 8.640 0.000) 8.652 2.663 ( -1.700 0.325 0.000) 1.730 2.879 ( -1.754 -4.326 0.000) 4.668 2.929 ( -4.534 7.111 0.000) 8.434 3.072 ( -2.331 -0.371 0.000) 2.360 3.166 ( -3.003 -2.431 0.000) 3.864 3.180 ( -1.573 4.317 0.000) 4.594 3.219 ( 1.889 1.926 0.000) 2.698 3.244 ( -8.757 -0.630 0.000) 8.779 3.318 ( -5.200 -1.499 0.000) 5.411 3.324 ( 2.241 1.056 0.000) 2.478 3.373 ( 3.168 0.022 0.000) 3.168 3.383 ( -4.199 -3.243 0.000) 5.306 3.431 ( 4.142 2.824 0.000) 5.013 3.587 ( -9.709 3.959 0.000) 10.485 3.659 ( -9.291 0.252 0.000) 9.294 3.696 ( -1.928 -7.625 0.000) 7.865 3.782 ( -4.818 0.131 0.000) 4.820 3.805 ( -5.607 -0.668 0.000) 5.647 4.809 ( 3.379 0.961 0.000) 3.513 4.855 ( 4.806 -0.099 0.000) 4.807 4.918 ( 0.546 -2.922 0.000) 2.973 4.952 ( 1.064 -6.735 0.000) 6.818 5.289 ( -0.543 3.389 0.000) 3.433 5.339 ( 4.452 9.838 0.000) 10.799 5.379 ( 1.132 11.747 0.000) 11.801 5.422 ( 3.792 -2.892 0.000) 4.769 5.532 ( 0.606 2.626 0.000) 2.695 5.639 ( 10.579 -1.394 0.000) 10.671 5.699 ( -2.163 -4.088 0.000) 4.625 5.910 ( 22.633 1.896 0.000) 22.713 5.952 ( 2.916 0.082 0.000) 2.917 6.087 ( -2.094 -21.271 0.000) 21.374 6.492 ( 20.133 5.906 0.000) 20.982 6.862 ( 16.288 -10.017 0.000) 19.122 7.078 ( -18.364 14.352 0.000) 23.307 7.569 ( -20.697 -11.518 0.000) 23.685 7.847 ( 13.172 11.316 0.000) 17.366 7.909 ( -19.535 6.231 0.000) 20.504 8.064 ( -18.205 -0.391 0.000) 18.209 8.269 ( 6.752 -7.612 0.000) 10.175 8.576 ( -3.823 0.319 0.000) 3.836 8.582 ( -8.351 0.243 0.000) 8.354 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.801 4.251 0.000) 4.617 0.795 ( 1.975 3.485 0.000) 4.006 0.852 ( 2.870 4.103 0.000) 5.007 0.862 ( -1.737 5.145 0.000) 5.431 0.927 ( 1.108 -2.270 0.000) 2.526 0.947 ( 0.281 -0.138 0.000) 0.313 1.078 ( -0.612 -2.831 0.000) 2.896 1.103 ( -2.681 -5.345 0.000) 5.979 1.280 ( 9.653 0.004 0.000) 9.653 1.286 ( 1.086 0.184 0.000) 1.101 1.309 ( -0.059 0.316 0.000) 0.322 1.392 ( 4.175 -3.945 0.000) 5.744 1.452 ( -0.646 -1.523 0.000) 1.654 1.523 ( 5.255 -8.454 0.000) 9.954 1.530 ( -12.656 1.853 0.000) 12.791 1.715 ( -10.137 -4.388 0.000) 11.046 1.801 ( 2.211 6.133 0.000) 6.519 1.836 ( 0.503 4.515 0.000) 4.543 1.886 ( 7.152 3.229 0.000) 7.847 1.980 ( -2.964 -0.860 0.000) 3.086 2.083 ( 8.426 8.065 0.000) 11.663 2.255 ( -6.091 3.832 0.000) 7.196 2.259 ( 3.612 -6.845 0.000) 7.740 2.335 ( -4.507 -5.676 0.000) 7.248 2.425 ( 14.861 0.129 0.000) 14.862 2.506 ( 17.795 -0.714 0.000) 17.809 2.528 ( 16.872 -0.969 0.000) 16.900 2.574 ( 14.832 3.397 0.000) 15.216 2.610 ( -3.761 4.444 0.000) 5.822 2.639 ( 0.178 -0.665 0.000) 0.689 2.699 ( 6.970 -0.617 0.000) 6.997 2.805 ( -8.376 4.015 0.000) 9.288 2.865 ( 1.855 -6.104 0.000) 6.380 2.917 ( -15.638 -1.892 0.000) 15.752 2.978 ( -12.401 -2.381 0.000) 12.628 3.019 ( -11.264 -4.120 0.000) 11.994 3.148 ( -0.541 4.935 0.000) 4.965 3.193 ( -4.957 2.731 0.000) 5.659 3.262 ( 1.483 -0.728 0.000) 1.652 3.293 ( -2.986 -2.772 0.000) 4.074 3.339 ( 1.487 4.111 0.000) 4.372 3.427 ( -6.524 3.682 0.000) 7.492 3.477 ( 4.765 -1.747 0.000) 5.075 3.528 ( -1.518 -1.726 0.000) 2.299 3.540 ( 5.745 0.859 0.000) 5.809 3.655 ( -1.197 -4.684 0.000) 4.835 3.666 ( -6.005 0.214 0.000) 6.008 3.694 ( -4.590 -0.850 0.000) 4.668 4.874 ( 2.605 -0.915 0.000) 2.761 4.914 ( -1.055 -2.194 0.000) 2.435 4.933 ( 2.445 -3.333 0.000) 4.134 4.961 ( -0.351 -5.723 0.000) 5.734 5.306 ( 2.133 7.067 0.000) 7.382 5.358 ( -2.065 9.361 0.000) 9.587 5.430 ( 3.400 10.069 0.000) 10.628 5.480 ( -0.187 2.682 0.000) 2.688 5.532 ( 2.168 2.309 0.000) 3.168 5.617 ( -4.637 -1.549 0.000) 4.889 5.850 ( 8.335 -9.410 0.000) 12.570 6.003 ( -5.958 -15.584 0.000) 16.684 6.189 ( 18.645 8.996 0.000) 20.702 6.480 ( 29.167 -5.650 0.000) 29.710 6.640 ( -22.276 12.012 0.000) 25.308 6.952 ( 22.796 5.805 0.000) 23.523 7.075 ( -26.127 -10.888 0.000) 28.305 7.239 ( 19.194 -7.031 0.000) 20.441 7.443 ( -23.472 7.228 0.000) 24.559 7.657 ( -19.948 -3.772 0.000) 20.302 8.117 ( 12.205 7.240 0.000) 14.191 8.363 ( -11.149 3.584 0.000) 11.711 8.406 ( 5.817 -5.465 0.000) 7.982 8.508 ( -3.866 -2.730 0.000) 4.733 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 -5.576 0.000) 5.576 0.449 ( 0.000 5.576 0.000) 5.576 0.565 ( 0.000 -14.319 0.000) 14.319 0.565 ( 0.000 14.319 0.000) 14.319 0.743 ( 0.000 -5.522 0.000) 5.522 0.743 ( 0.000 5.522 0.000) 5.522 1.167 ( 0.000 -5.726 0.000) 5.726 1.167 ( 0.000 5.726 0.000) 5.726 1.171 ( 0.000 -24.533 0.000) 24.533 1.171 ( 0.000 24.533 0.000) 24.533 1.243 ( 0.000 -4.494 0.000) 4.494 1.243 ( 0.000 4.494 0.000) 4.494 1.471 ( 0.000 -0.883 0.000) 0.883 1.471 ( 0.000 0.883 0.000) 0.883 1.507 ( 0.000 -0.002 0.000) 0.002 1.507 ( 0.000 0.002 0.000) 0.002 1.532 ( 0.000 -2.664 0.000) 2.664 1.532 ( 0.000 2.664 0.000) 2.664 1.766 ( 0.000 -6.924 0.000) 6.924 1.766 ( 0.000 6.924 0.000) 6.924 1.808 ( 0.000 -13.577 0.000) 13.577 1.808 ( 0.000 13.577 0.000) 13.577 2.038 ( 0.000 -2.681 0.000) 2.681 2.038 ( 0.000 2.681 0.000) 2.681 2.176 ( 0.000 -7.952 0.000) 7.952 2.176 ( 0.000 7.952 0.000) 7.952 2.458 ( 0.000 -3.583 0.000) 3.583 2.458 ( 0.000 3.583 0.000) 3.583 2.720 ( 0.000 -4.981 0.000) 4.981 2.720 ( 0.000 4.981 0.000) 4.981 2.854 ( 0.000 -5.368 0.000) 5.368 2.854 ( 0.000 5.368 0.000) 5.368 3.077 ( 0.000 -1.235 0.000) 1.235 3.077 ( 0.000 1.235 0.000) 1.235 3.192 ( 0.000 -1.195 0.000) 1.195 3.192 ( 0.000 1.195 0.000) 1.195 3.246 ( 0.000 -4.888 0.000) 4.888 3.246 ( 0.000 4.888 0.000) 4.888 3.312 ( 0.000 -2.252 0.000) 2.252 3.312 ( 0.000 2.252 0.000) 2.252 3.445 ( 0.000 -1.087 0.000) 1.087 3.445 ( 0.000 1.087 0.000) 1.087 3.523 ( 0.000 -11.075 0.000) 11.075 3.523 ( 0.000 11.075 0.000) 11.075 3.859 ( 0.000 -1.792 0.000) 1.792 3.859 ( 0.000 1.792 0.000) 1.792 3.967 ( 0.000 -2.915 0.000) 2.915 3.967 ( 0.000 2.915 0.000) 2.915 4.757 ( 0.000 -5.214 0.000) 5.214 4.757 ( 0.000 5.214 0.000) 5.214 4.804 ( 0.000 -5.651 0.000) 5.651 4.804 ( 0.000 5.651 0.000) 5.651 5.219 ( 0.000 -3.239 0.000) 3.239 5.219 ( 0.000 3.239 0.000) 3.239 5.279 ( 0.000 -0.958 0.000) 0.958 5.279 ( 0.000 0.958 0.000) 0.958 5.468 ( 0.000 -5.494 0.000) 5.494 5.468 ( 0.000 5.494 0.000) 5.494 5.714 ( 0.000 -21.773 0.000) 21.773 5.714 ( 0.000 21.773 0.000) 21.773 5.872 ( 0.000 -22.723 0.000) 22.723 5.872 ( 0.000 22.723 0.000) 22.723 6.118 ( 0.000 -5.658 0.000) 5.658 6.118 ( 0.000 5.658 0.000) 5.658 7.835 ( 0.000 -17.421 0.000) 17.421 7.835 ( 0.000 17.421 0.000) 17.421 7.849 ( 0.000 -15.721 0.000) 15.721 7.849 ( 0.000 15.721 0.000) 15.721 8.474 ( 0.000 -6.274 0.000) 6.274 8.474 ( 0.000 6.274 0.000) 6.274 8.765 ( 0.000 -0.010 0.000) 0.010 8.765 ( 0.000 0.010 0.000) 0.010 ======================= Grid point 16 (10/48) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 8.548 -2.264 0.000) 8.842 0.569 ( 8.548 2.264 0.000) 8.842 0.652 ( 7.101 -12.292 0.000) 14.196 0.652 ( 7.101 12.292 0.000) 14.196 0.877 ( 9.374 -7.654 0.000) 12.102 0.877 ( 9.374 7.654 0.000) 12.102 1.148 ( -2.051 -3.494 0.000) 4.051 1.148 ( -2.051 3.494 0.000) 4.051 1.200 ( 0.483 -12.012 0.000) 12.022 1.200 ( 0.483 12.012 0.000) 12.022 1.235 ( -0.316 -3.247 0.000) 3.262 1.235 ( -0.316 3.247 0.000) 3.262 1.464 ( 0.027 -3.968 0.000) 3.969 1.464 ( 0.027 3.968 0.000) 3.969 1.514 ( 3.905 -6.211 0.000) 7.336 1.514 ( 3.905 6.211 0.000) 7.336 1.693 ( 14.272 -1.036 0.000) 14.309 1.693 ( 14.272 1.036 0.000) 14.309 1.830 ( 6.236 -6.535 0.000) 9.033 1.830 ( 6.236 6.535 0.000) 9.033 1.832 ( 1.791 -12.226 0.000) 12.356 1.832 ( 1.791 12.226 0.000) 12.356 2.003 ( -3.528 -2.894 0.000) 4.563 2.003 ( -3.528 2.894 0.000) 4.563 2.176 ( 0.139 -8.180 0.000) 8.181 2.176 ( 0.139 8.180 0.000) 8.181 2.440 ( -1.895 -3.782 0.000) 4.230 2.440 ( -1.895 3.782 0.000) 4.230 2.680 ( -2.834 -3.652 0.000) 4.622 2.680 ( -2.834 3.652 0.000) 4.622 2.836 ( -1.639 -5.550 0.000) 5.787 2.836 ( -1.639 5.550 0.000) 5.787 3.066 ( -0.701 -2.694 0.000) 2.784 3.066 ( -0.701 2.694 0.000) 2.784 3.211 ( 1.471 -1.689 0.000) 2.240 3.211 ( 1.471 1.689 0.000) 2.240 3.250 ( -0.625 -5.787 0.000) 5.821 3.250 ( -0.625 5.787 0.000) 5.821 3.319 ( 0.866 -2.586 0.000) 2.727 3.319 ( 0.866 2.586 0.000) 2.727 3.418 ( -2.685 -1.447 0.000) 3.050 3.418 ( -2.685 1.447 0.000) 3.050 3.527 ( 0.239 -10.438 0.000) 10.441 3.527 ( 0.239 10.438 0.000) 10.441 3.825 ( -4.454 -0.950 0.000) 4.554 3.825 ( -4.454 0.950 0.000) 4.554 3.889 ( -5.696 -2.792 0.000) 6.344 3.889 ( -5.696 2.792 0.000) 6.344 4.803 ( 3.549 -4.340 0.000) 5.606 4.803 ( 3.549 4.340 0.000) 5.606 4.816 ( 1.319 -4.989 0.000) 5.160 4.816 ( 1.319 4.989 0.000) 5.160 5.308 ( 2.362 -1.703 0.000) 2.912 5.308 ( 2.362 1.703 0.000) 2.912 5.365 ( 9.986 -7.950 0.000) 12.764 5.365 ( 9.986 7.950 0.000) 12.764 5.491 ( 2.901 -3.511 0.000) 4.555 5.491 ( 2.901 3.511 0.000) 4.555 5.718 ( 0.157 -18.947 0.000) 18.947 5.718 ( 0.157 18.947 0.000) 18.947 5.824 ( -0.705 -13.040 0.000) 13.059 5.824 ( -0.705 13.040 0.000) 13.059 6.305 ( 14.163 -11.533 0.000) 18.265 6.305 ( 14.163 11.533 0.000) 18.265 7.700 ( -13.113 -15.023 0.000) 19.941 7.700 ( -13.113 15.023 0.000) 19.941 7.907 ( 6.374 -15.855 0.000) 17.088 7.907 ( 6.374 15.855 0.000) 17.088 8.346 ( -11.586 -5.730 0.000) 12.926 8.346 ( -11.586 5.730 0.000) 12.926 8.703 ( -4.929 -1.990 0.000) 5.315 8.703 ( -4.929 1.990 0.000) 5.315 ======================= Grid point 18 (11/48) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 7.231 -1.425 0.000) 7.370 0.742 ( 7.231 1.425 0.000) 7.370 0.806 ( 6.158 -8.005 0.000) 10.099 0.806 ( 6.158 8.005 0.000) 10.099 1.024 ( 2.008 -11.448 0.000) 11.622 1.024 ( 2.008 11.448 0.000) 11.622 1.076 ( -4.427 -4.800 0.000) 6.530 1.076 ( -4.427 4.800 0.000) 6.530 1.150 ( 0.210 -1.553 0.000) 1.567 1.150 ( 0.210 1.553 0.000) 1.567 1.250 ( 2.041 -2.159 0.000) 2.971 1.250 ( 2.041 2.159 0.000) 2.971 1.464 ( -0.962 -1.900 0.000) 2.129 1.464 ( -0.962 1.900 0.000) 2.129 1.747 ( 13.437 -10.330 0.000) 16.949 1.747 ( 13.437 10.330 0.000) 16.949 1.829 ( -5.905 -7.069 0.000) 9.211 1.829 ( -5.905 7.069 0.000) 9.211 1.914 ( -1.535 -6.120 0.000) 6.309 1.914 ( -1.535 6.120 0.000) 6.309 1.987 ( 11.716 -2.345 0.000) 11.949 1.987 ( 11.716 2.345 0.000) 11.949 2.099 ( 17.898 -1.433 0.000) 17.955 2.099 ( 17.898 1.433 0.000) 17.955 2.214 ( 6.586 -7.946 0.000) 10.321 2.214 ( 6.586 7.946 0.000) 10.321 2.377 ( -3.718 -1.861 0.000) 4.158 2.377 ( -3.718 1.861 0.000) 4.158 2.643 ( -0.486 -2.300 0.000) 2.351 2.643 ( -0.486 2.300 0.000) 2.351 2.790 ( -2.423 -5.521 0.000) 6.029 2.790 ( -2.423 5.521 0.000) 6.029 3.036 ( -3.119 -4.042 0.000) 5.105 3.036 ( -3.119 4.042 0.000) 5.105 3.181 ( -6.520 -4.278 0.000) 7.798 3.181 ( -6.520 4.278 0.000) 7.798 3.232 ( 0.157 -1.481 0.000) 1.489 3.232 ( 0.157 1.481 0.000) 1.489 3.332 ( -5.067 -2.215 0.000) 5.530 3.332 ( -5.067 2.215 0.000) 5.530 3.361 ( 3.132 -1.936 0.000) 3.682 3.361 ( 3.132 1.936 0.000) 3.682 3.532 ( 0.524 -8.449 0.000) 8.465 3.532 ( 0.524 8.449 0.000) 8.465 3.645 ( -9.970 -2.030 0.000) 10.174 3.645 ( -9.970 2.030 0.000) 10.174 3.790 ( -4.783 -0.750 0.000) 4.842 3.790 ( -4.783 0.750 0.000) 4.842 4.852 ( 1.821 -3.894 0.000) 4.299 4.852 ( 1.821 3.894 0.000) 4.299 4.869 ( 2.220 -1.832 0.000) 2.878 4.869 ( 2.220 1.832 0.000) 2.878 5.360 ( 2.685 -3.799 0.000) 4.652 5.360 ( 2.685 3.799 0.000) 4.652 5.516 ( 3.182 -5.453 0.000) 6.313 5.516 ( 3.182 5.453 0.000) 6.313 5.591 ( 5.011 -3.365 0.000) 6.036 5.591 ( 5.011 3.365 0.000) 6.036 5.716 ( -0.116 -15.072 0.000) 15.073 5.716 ( -0.116 15.072 0.000) 15.073 5.942 ( 13.230 -1.238 0.000) 13.288 5.942 ( 13.230 1.238 0.000) 13.288 6.656 ( 18.733 -11.060 0.000) 21.754 6.656 ( 18.733 11.060 0.000) 21.754 7.339 ( -20.353 -13.332 0.000) 24.331 7.339 ( -20.353 13.332 0.000) 24.331 8.014 ( -19.170 -4.706 0.000) 19.740 8.014 ( -19.170 4.706 0.000) 19.740 8.078 ( 9.182 -12.391 0.000) 15.423 8.078 ( 9.182 12.391 0.000) 15.423 8.582 ( -6.271 -0.212 0.000) 6.274 8.582 ( -6.271 0.212 0.000) 6.274 ======================= Grid point 20 (12/48) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 2.950 -3.831 0.000) 4.836 0.852 ( 2.950 3.831 0.000) 4.836 0.878 ( 0.580 -4.195 0.000) 4.235 0.878 ( 0.580 4.195 0.000) 4.235 0.982 ( -1.580 -6.980 0.000) 7.157 0.982 ( -1.580 6.980 0.000) 7.157 0.994 ( -2.517 -5.817 0.000) 6.338 0.994 ( -2.517 5.817 0.000) 6.338 1.298 ( 9.300 -1.655 0.000) 9.446 1.298 ( 9.300 1.655 0.000) 9.446 1.318 ( 3.714 -3.385 0.000) 5.025 1.318 ( 3.714 3.385 0.000) 5.025 1.432 ( -0.785 -0.815 0.000) 1.131 1.432 ( -0.785 0.815 0.000) 1.131 1.604 ( -12.706 -5.921 0.000) 14.018 1.604 ( -12.706 5.921 0.000) 14.018 1.915 ( 2.788 -1.961 0.000) 3.408 1.915 ( 2.788 1.961 0.000) 3.408 1.925 ( 0.790 -5.917 0.000) 5.969 1.925 ( 0.790 5.917 0.000) 5.969 2.165 ( 6.228 -2.932 0.000) 6.884 2.165 ( 6.228 2.932 0.000) 6.884 2.288 ( -4.991 -1.449 0.000) 5.198 2.288 ( -4.991 1.449 0.000) 5.198 2.457 ( 18.207 -3.204 0.000) 18.487 2.457 ( 18.207 3.204 0.000) 18.487 2.564 ( 19.031 -3.170 0.000) 19.293 2.564 ( 19.031 3.170 0.000) 19.293 2.645 ( -0.224 -1.074 0.000) 1.097 2.645 ( -0.224 1.074 0.000) 1.097 2.751 ( -0.139 -5.776 0.000) 5.778 2.751 ( -0.139 5.776 0.000) 5.778 2.877 ( -12.404 -3.128 0.000) 12.792 2.877 ( -12.404 3.128 0.000) 12.792 2.955 ( -14.467 -1.499 0.000) 14.544 2.955 ( -14.467 1.499 0.000) 14.544 3.226 ( -0.184 -3.204 0.000) 3.209 3.226 ( -0.184 3.204 0.000) 3.209 3.244 ( -2.396 -2.700 0.000) 3.610 3.244 ( -2.396 2.700 0.000) 3.610 3.426 ( 2.456 -4.162 0.000) 4.832 3.426 ( 2.456 4.162 0.000) 4.832 3.486 ( -4.453 -2.702 0.000) 5.209 3.486 ( -4.453 2.702 0.000) 5.209 3.571 ( 3.641 -3.192 0.000) 4.842 3.571 ( 3.641 3.192 0.000) 4.842 3.676 ( -5.686 -0.918 0.000) 5.760 3.676 ( -5.686 0.918 0.000) 5.760 4.884 ( 1.083 -2.315 0.000) 2.556 4.884 ( 1.083 2.315 0.000) 2.556 4.894 ( 0.252 -0.493 0.000) 0.553 4.894 ( 0.252 0.493 0.000) 0.553 5.429 ( 3.768 -5.467 0.000) 6.640 5.429 ( 3.768 5.467 0.000) 6.640 5.506 ( -3.012 -5.436 0.000) 6.214 5.506 ( -3.012 5.436 0.000) 6.214 5.673 ( 2.924 -9.483 0.000) 9.923 5.673 ( 2.924 9.483 0.000) 9.923 5.712 ( -0.723 -14.445 0.000) 14.463 5.712 ( -0.723 14.445 0.000) 14.463 6.349 ( 23.347 -8.099 0.000) 24.712 6.349 ( 23.347 8.099 0.000) 24.712 6.862 ( -24.204 -11.858 0.000) 26.953 6.862 ( -24.204 11.858 0.000) 26.953 7.088 ( 21.948 -8.424 0.000) 23.509 7.088 ( 21.948 8.424 0.000) 23.509 7.565 ( -22.637 -5.928 0.000) 23.401 7.565 ( -22.637 5.928 0.000) 23.401 8.271 ( 8.738 -8.545 0.000) 12.222 8.271 ( 8.738 8.545 0.000) 12.222 8.440 ( -7.291 -4.313 0.000) 8.471 8.440 ( -7.291 4.313 0.000) 8.471 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 0.000 13.565) 13.565 0.319 ( 0.000 0.000 15.192) 15.192 0.545 ( 0.000 0.000 9.481) 9.481 0.706 ( 0.000 0.000 3.844) 3.844 0.711 ( 0.000 0.000 23.098) 23.098 0.927 ( 0.000 0.000 5.530) 5.530 0.971 ( 0.000 0.000 0.719) 0.719 1.093 ( 0.000 0.000 -2.581) 2.581 1.279 ( 0.000 0.000 8.923) 8.923 1.305 ( 0.000 0.000 -0.954) 0.954 1.341 ( 0.000 0.000 -0.936) 0.936 1.377 ( 0.000 0.000 -3.494) 3.494 1.409 ( 0.000 0.000 -0.813) 0.813 1.441 ( 0.000 0.000 -0.879) 0.879 1.484 ( 0.000 0.000 -2.342) 2.342 1.486 ( 0.000 0.000 -0.106) 0.106 1.578 ( 0.000 0.000 5.883) 5.883 1.622 ( 0.000 0.000 9.716) 9.716 1.667 ( 0.000 0.000 10.423) 10.423 1.898 ( 0.000 0.000 -4.463) 4.463 1.955 ( 0.000 0.000 3.304) 3.304 2.021 ( 0.000 0.000 1.453) 1.453 2.091 ( 0.000 0.000 -0.233) 0.233 2.137 ( 0.000 0.000 0.151) 0.151 2.148 ( 0.000 0.000 1.687) 1.687 2.303 ( 0.000 0.000 -1.053) 1.053 2.438 ( 0.000 0.000 4.111) 4.111 2.461 ( 0.000 0.000 -2.285) 2.285 2.599 ( 0.000 0.000 1.031) 1.031 2.604 ( 0.000 0.000 4.921) 4.921 2.811 ( 0.000 0.000 -3.009) 3.009 2.886 ( 0.000 0.000 -4.890) 4.890 3.012 ( 0.000 0.000 -4.186) 4.186 3.064 ( 0.000 0.000 -2.629) 2.629 3.116 ( 0.000 0.000 -2.411) 2.411 3.157 ( 0.000 0.000 2.296) 2.296 3.164 ( 0.000 0.000 -1.941) 1.941 3.242 ( 0.000 0.000 0.957) 0.957 3.312 ( 0.000 0.000 -2.122) 2.122 3.319 ( 0.000 0.000 3.017) 3.017 3.347 ( 0.000 0.000 1.308) 1.308 3.438 ( 0.000 0.000 0.656) 0.656 3.471 ( 0.000 0.000 -2.348) 2.348 3.745 ( 0.000 0.000 -4.170) 4.170 3.817 ( 0.000 0.000 -0.796) 0.796 3.829 ( 0.000 0.000 -5.119) 5.119 3.887 ( 0.000 0.000 -0.479) 0.479 4.008 ( 0.000 0.000 -2.310) 2.310 4.686 ( 0.000 0.000 1.889) 1.889 4.776 ( 0.000 0.000 7.987) 7.987 5.034 ( 0.000 0.000 -3.086) 3.086 5.067 ( 0.000 0.000 5.546) 5.546 5.075 ( 0.000 0.000 4.565) 4.565 5.107 ( 0.000 0.000 -5.186) 5.186 5.207 ( 0.000 0.000 5.473) 5.473 5.258 ( 0.000 0.000 -1.675) 1.675 5.426 ( 0.000 0.000 13.144) 13.144 5.429 ( 0.000 0.000 2.310) 2.310 5.455 ( 0.000 0.000 7.886) 7.886 5.705 ( 0.000 0.000 -7.677) 7.677 6.060 ( 0.000 0.000 -12.425) 12.425 6.101 ( 0.000 0.000 8.952) 8.952 6.568 ( 0.000 0.000 11.972) 11.972 6.614 ( 0.000 0.000 -1.787) 1.787 7.085 ( 0.000 0.000 -8.941) 8.941 7.332 ( 0.000 0.000 1.787) 1.787 8.126 ( 0.000 0.000 -3.328) 3.328 8.178 ( 0.000 0.000 -12.308) 12.308 8.314 ( 0.000 0.000 4.949) 4.949 8.503 ( 0.000 0.000 -11.243) 11.243 8.696 ( 0.000 0.000 0.364) 0.364 8.744 ( 0.000 0.000 -2.402) 2.402 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 10.142 0.000 10.822) 14.832 0.495 ( 11.948 0.000 7.772) 14.253 0.613 ( 6.057 0.000 7.638) 9.748 0.764 ( 5.652 0.000 6.292) 8.458 0.925 ( 5.037 0.000 7.794) 9.280 1.001 ( 15.228 0.000 6.059) 16.389 1.060 ( 2.653 0.000 -2.369) 3.557 1.069 ( -1.007 0.000 -1.311) 1.653 1.263 ( -0.145 0.000 3.934) 3.936 1.315 ( -4.075 0.000 -0.161) 4.078 1.361 ( 3.303 0.000 4.703) 5.746 1.368 ( -1.180 0.000 2.959) 3.186 1.407 ( 5.735 0.000 -1.623) 5.960 1.443 ( 1.738 0.000 0.787) 1.908 1.513 ( -1.255 0.000 8.067) 8.164 1.629 ( 9.231 0.000 1.404) 9.337 1.647 ( 5.409 0.000 3.680) 6.542 1.694 ( 10.141 0.000 2.602) 10.470 1.711 ( 7.296 0.000 5.503) 9.138 1.888 ( -0.529 0.000 -2.873) 2.921 1.973 ( -4.381 0.000 2.389) 4.990 2.003 ( 4.130 0.000 1.298) 4.329 2.096 ( -4.599 0.000 1.565) 4.858 2.113 ( 2.441 0.000 -1.481) 2.855 2.148 ( 0.277 0.000 0.465) 0.542 2.311 ( 0.474 0.000 -1.028) 1.132 2.409 ( -1.176 0.000 5.362) 5.490 2.464 ( 0.424 0.000 -2.264) 2.303 2.564 ( -1.992 0.000 -0.810) 2.150 2.618 ( 0.328 0.000 3.602) 3.617 2.752 ( -5.036 0.000 -2.498) 5.622 2.878 ( -0.945 0.000 -5.463) 5.544 2.948 ( -4.605 0.000 -1.176) 4.753 3.079 ( 1.038 0.000 -1.567) 1.879 3.114 ( -0.896 0.000 -3.539) 3.651 3.156 ( -0.149 0.000 -2.199) 2.204 3.189 ( 2.662 0.000 1.388) 3.002 3.244 ( 0.103 0.000 -1.345) 1.349 3.308 ( -0.556 0.000 -1.968) 2.045 3.328 ( -0.428 0.000 2.105) 2.148 3.366 ( 1.037 0.000 -0.414) 1.117 3.421 ( -0.780 0.000 2.404) 2.527 3.469 ( -0.305 0.000 -2.183) 2.204 3.714 ( -3.029 0.000 -4.469) 5.398 3.771 ( -8.454 0.000 -1.289) 8.552 3.805 ( -1.262 0.000 -0.921) 1.562 3.810 ( -3.519 0.000 -3.791) 5.173 3.935 ( -6.463 0.000 -2.304) 6.861 4.745 ( 4.939 0.000 1.810) 5.261 4.799 ( 1.774 0.000 7.115) 7.332 5.000 ( -3.435 0.000 2.697) 4.367 5.061 ( -0.453 0.000 1.961) 2.012 5.086 ( 3.742 0.000 -3.311) 4.996 5.165 ( 1.591 0.000 -1.921) 2.495 5.303 ( 11.975 0.000 -1.956) 12.134 5.396 ( -2.185 0.000 6.615) 6.967 5.406 ( 8.024 0.000 -7.393) 10.911 5.508 ( 4.606 0.000 0.838) 4.682 5.523 ( 2.105 0.000 13.053) 13.221 5.718 ( 1.523 0.000 -6.680) 6.851 6.020 ( -2.723 0.000 -7.847) 8.306 6.167 ( 5.485 0.000 8.751) 10.327 6.437 ( -5.767 0.000 2.358) 6.230 6.641 ( 1.857 0.000 -6.345) 6.612 7.307 ( -1.854 0.000 7.953) 8.166 7.331 ( 17.545 0.000 -3.707) 17.933 8.032 ( -10.893 0.000 -11.833) 16.084 8.155 ( -13.494 0.000 5.496) 14.570 8.180 ( 2.310 0.000 -4.692) 5.229 8.380 ( -10.503 0.000 -2.391) 10.772 8.585 ( -4.560 0.000 -0.571) 4.596 8.716 ( -3.536 0.000 -1.681) 3.915 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 7.982 0.000 5.566) 9.731 0.726 ( 9.416 0.000 4.894) 10.612 0.758 ( 6.940 0.000 8.001) 10.592 0.868 ( 4.215 0.000 2.057) 4.690 0.976 ( 2.047 0.000 4.905) 5.315 0.980 ( -5.280 0.000 2.781) 5.968 1.072 ( -1.480 0.000 -3.689) 3.975 1.225 ( -1.954 0.000 1.530) 2.482 1.249 ( -1.745 0.000 3.181) 3.628 1.261 ( 2.698 0.000 -1.028) 2.887 1.438 ( 4.025 0.000 6.530) 7.670 1.465 ( -1.374 0.000 10.551) 10.640 1.490 ( 10.025 0.000 2.467) 10.324 1.542 ( 3.960 0.000 6.872) 7.932 1.593 ( 12.326 0.000 2.137) 12.510 1.697 ( 2.887 0.000 4.374) 5.241 1.752 ( 5.918 0.000 4.094) 7.196 1.807 ( -9.065 0.000 2.728) 9.467 1.867 ( -1.280 0.000 -0.271) 1.308 1.924 ( -5.430 0.000 -0.954) 5.513 2.058 ( 15.644 0.000 -1.500) 15.716 2.074 ( 15.688 0.000 -0.052) 15.688 2.119 ( -0.085 0.000 -0.275) 0.288 2.150 ( 9.631 0.000 -1.126) 9.696 2.237 ( 8.761 0.000 -3.144) 9.308 2.308 ( -0.731 0.000 1.049) 1.279 2.421 ( 2.824 0.000 3.339) 4.373 2.491 ( 2.201 0.000 -1.943) 2.936 2.533 ( -2.097 0.000 -2.826) 3.519 2.588 ( -3.489 0.000 -0.198) 3.494 2.652 ( -1.736 0.000 -0.714) 1.877 2.851 ( -1.338 0.000 -7.269) 7.391 2.874 ( -2.084 0.000 3.212) 3.829 3.083 ( -1.495 0.000 -3.240) 3.569 3.094 ( 0.044 0.000 0.866) 0.867 3.143 ( -3.254 0.000 -4.316) 5.405 3.193 ( -3.806 0.000 -1.298) 4.022 3.272 ( -3.159 0.000 1.733) 3.603 3.276 ( -1.780 0.000 -4.082) 4.453 3.291 ( 4.037 0.000 -2.724) 4.870 3.333 ( -5.346 0.000 -0.385) 5.360 3.439 ( 0.796 0.000 1.796) 1.964 3.453 ( -1.464 0.000 -2.542) 2.934 3.542 ( -9.061 0.000 1.873) 9.252 3.616 ( -5.733 0.000 -3.213) 6.572 3.736 ( -3.990 0.000 -3.734) 5.465 3.753 ( -4.436 0.000 -2.347) 5.019 3.781 ( -5.895 0.000 -1.605) 6.109 4.834 ( 1.599 0.000 2.923) 3.332 4.857 ( 5.179 0.000 0.291) 5.187 4.961 ( -0.706 0.000 0.757) 1.036 5.052 ( -0.575 0.000 -0.184) 0.603 5.168 ( 3.332 0.000 -3.411) 4.768 5.216 ( 3.645 0.000 -2.698) 4.535 5.325 ( -4.070 0.000 4.306) 5.925 5.488 ( -1.405 0.000 -5.328) 5.510 5.535 ( 0.638 0.000 5.091) 5.131 5.606 ( 11.830 0.000 -1.270) 11.897 5.708 ( 19.534 0.000 -12.122) 22.990 5.729 ( -1.261 0.000 2.064) 2.419 5.960 ( -1.893 0.000 0.454) 1.947 6.201 ( -3.725 0.000 -9.442) 10.150 6.556 ( 16.629 0.000 7.367) 18.188 6.644 ( -2.283 0.000 -11.807) 12.026 7.304 ( 2.852 0.000 16.844) 17.084 7.695 ( -20.237 0.000 -9.871) 22.516 7.699 ( 14.102 0.000 -1.246) 14.157 7.818 ( -15.005 0.000 7.110) 16.604 8.092 ( -13.781 0.000 1.924) 13.914 8.283 ( 4.569 0.000 -5.491) 7.143 8.522 ( -2.172 0.000 -4.231) 4.756 8.577 ( -9.465 0.000 -0.398) 9.473 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 3.063 0.000 3.093) 4.353 0.853 ( -5.913 0.000 4.613) 7.499 0.855 ( 3.272 0.000 3.388) 4.711 0.872 ( 2.093 0.000 7.515) 7.801 0.959 ( 4.319 0.000 1.945) 4.736 1.006 ( 0.141 0.000 4.193) 4.195 1.079 ( 2.761 0.000 -1.350) 3.074 1.160 ( -4.006 0.000 0.094) 4.007 1.303 ( 3.212 0.000 2.296) 3.948 1.337 ( 9.118 0.000 4.878) 10.341 1.395 ( -4.478 0.000 8.067) 9.227 1.514 ( 1.768 0.000 6.324) 6.566 1.561 ( -3.823 0.000 6.846) 7.841 1.585 ( -7.169 0.000 6.903) 9.952 1.620 ( 4.175 0.000 -0.572) 4.214 1.732 ( 3.192 0.000 1.016) 3.349 1.747 ( -5.960 0.000 -0.512) 5.982 1.825 ( -3.360 0.000 1.498) 3.679 1.878 ( 5.585 0.000 1.987) 5.928 1.962 ( 13.900 0.000 2.663) 14.153 2.006 ( -6.236 0.000 -0.018) 6.236 2.187 ( -6.940 0.000 -0.005) 6.940 2.347 ( 5.546 0.000 -4.252) 6.988 2.354 ( 7.932 0.000 -2.066) 8.197 2.429 ( -3.870 0.000 -3.273) 5.069 2.463 ( 0.520 0.000 -3.462) 3.501 2.488 ( 13.088 0.000 -2.617) 13.347 2.536 ( 12.874 0.000 1.529) 12.965 2.577 ( 12.241 0.000 1.882) 12.385 2.607 ( 2.198 0.000 -3.918) 4.493 2.726 ( 9.615 0.000 0.638) 9.636 2.804 ( -6.964 0.000 3.530) 7.807 2.841 ( 0.940 0.000 -7.978) 8.033 2.922 ( -16.024 0.000 -0.976) 16.054 3.031 ( -7.984 0.000 0.837) 8.028 3.037 ( -8.438 0.000 -2.900) 8.922 3.077 ( 0.577 0.000 -1.535) 1.640 3.150 ( -7.418 0.000 -1.544) 7.577 3.257 ( 1.532 0.000 -2.886) 3.268 3.278 ( 2.496 0.000 1.238) 2.786 3.329 ( -3.605 0.000 -1.625) 3.954 3.356 ( -4.654 0.000 -0.373) 4.669 3.442 ( 3.686 0.000 -4.563) 5.866 3.529 ( -3.131 0.000 -3.194) 4.473 3.547 ( 4.118 0.000 2.401) 4.767 3.643 ( -4.669 0.000 -1.249) 4.833 3.661 ( -1.580 0.000 -2.650) 3.086 3.696 ( -3.461 0.000 -1.083) 3.626 4.879 ( 2.649 0.000 -0.741) 2.751 4.934 ( -2.161 0.000 -0.814) 2.309 4.956 ( 4.089 0.000 -1.831) 4.480 5.024 ( -2.276 0.000 -1.964) 3.006 5.218 ( 1.641 0.000 -0.645) 1.763 5.255 ( -2.304 0.000 1.706) 2.867 5.311 ( 5.027 0.000 -1.917) 5.380 5.416 ( -4.597 0.000 -1.982) 5.006 5.580 ( 3.520 0.000 2.559) 4.352 5.667 ( -4.150 0.000 3.619) 5.506 5.866 ( 12.663 0.000 -12.445) 17.754 5.977 ( 3.527 0.000 -2.436) 4.286 6.033 ( 2.721 0.000 -23.293) 23.451 6.088 ( -6.149 0.000 -9.830) 11.595 6.681 ( 13.173 0.000 -2.033) 13.329 6.973 ( 21.000 0.000 7.412) 22.270 7.152 ( -24.849 0.000 -6.771) 25.755 7.406 ( -19.659 0.000 7.043) 20.882 7.504 ( 10.200 0.000 14.700) 17.892 7.782 ( -14.708 0.000 7.930) 16.709 8.048 ( 14.612 0.000 0.728) 14.630 8.337 ( -12.748 0.000 0.722) 12.769 8.389 ( 4.726 0.000 -6.606) 8.123 8.471 ( -3.006 0.000 -5.915) 6.635 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 7.525 9.216) 11.898 0.437 ( 0.000 9.780 9.101) 13.359 0.549 ( 0.000 0.579 7.300) 7.323 0.714 ( 0.000 1.203 4.059) 4.234 0.861 ( 0.000 7.755 12.528) 14.734 0.878 ( 0.000 -7.206 6.317) 9.583 0.955 ( 0.000 4.197 8.309) 9.309 1.127 ( 0.000 2.934 -2.630) 3.940 1.163 ( 0.000 -0.969 4.573) 4.675 1.271 ( 0.000 -2.810 -1.503) 3.187 1.329 ( 0.000 -5.119 3.237) 6.056 1.373 ( 0.000 0.188 -2.446) 2.454 1.454 ( 0.000 -0.063 -2.240) 2.241 1.482 ( 0.000 0.199 -2.243) 2.252 1.487 ( 0.000 -0.009 -1.426) 1.426 1.569 ( 0.000 12.701 2.358) 12.918 1.603 ( 0.000 1.246 7.600) 7.701 1.621 ( 0.000 -0.020 9.390) 9.390 1.705 ( 0.000 3.934 7.212) 8.215 1.822 ( 0.000 -20.253 5.590) 21.011 1.916 ( 0.000 -4.595 3.391) 5.711 1.953 ( 0.000 4.226 -4.048) 5.852 2.039 ( 0.000 1.363 2.558) 2.898 2.067 ( 0.000 -6.177 1.400) 6.334 2.127 ( 0.000 -1.847 2.237) 2.901 2.236 ( 0.000 -4.721 -4.508) 6.528 2.436 ( 0.000 1.072 3.377) 3.543 2.529 ( 0.000 -1.191 0.337) 1.238 2.632 ( 0.000 2.706 -0.288) 2.721 2.689 ( 0.000 8.490 -0.464) 8.503 2.761 ( 0.000 -4.006 -4.132) 5.756 2.864 ( 0.000 -2.432 -5.572) 6.080 3.047 ( 0.000 -0.403 -0.895) 0.982 3.090 ( 0.000 5.562 -4.268) 7.011 3.097 ( 0.000 -2.711 -0.342) 2.733 3.155 ( 0.000 1.463 -1.358) 1.997 3.219 ( 0.000 4.470 -0.907) 4.561 3.243 ( 0.000 2.300 1.356) 2.670 3.302 ( 0.000 -3.961 0.296) 3.972 3.358 ( 0.000 2.456 3.210) 4.042 3.363 ( 0.000 4.489 -1.855) 4.857 3.445 ( 0.000 0.739 0.804) 1.092 3.472 ( 0.000 -0.460 -0.930) 1.037 3.724 ( 0.000 -9.414 -0.792) 9.447 3.761 ( 0.000 1.617 -4.653) 4.926 3.821 ( 0.000 -0.862 -5.193) 5.264 3.914 ( 0.000 2.398 -0.341) 2.422 3.996 ( 0.000 -1.302 -1.785) 2.210 4.709 ( 0.000 2.479 2.051) 3.217 4.796 ( 0.000 1.874 6.702) 6.959 4.909 ( 0.000 -7.391 2.874) 7.930 4.960 ( 0.000 -4.936 3.450) 6.022 5.150 ( 0.000 3.596 -1.465) 3.883 5.212 ( 0.000 0.301 -3.917) 3.929 5.238 ( 0.000 3.142 2.835) 4.232 5.346 ( 0.000 1.728 4.428) 4.753 5.405 ( 0.000 9.190 2.368) 9.490 5.507 ( 0.000 8.859 11.625) 14.616 5.555 ( 0.000 8.068 4.997) 9.490 5.795 ( 0.000 3.251 1.176) 3.457 5.949 ( 0.000 -6.794 6.903) 9.686 6.002 ( 0.000 -6.521 -10.397) 12.272 6.294 ( 0.000 -23.765 -2.389) 23.885 6.350 ( 0.000 -17.473 11.169) 20.738 7.367 ( 0.000 20.162 -9.273) 22.192 7.533 ( 0.000 15.575 -1.062) 15.611 8.057 ( 0.000 -6.834 -0.888) 6.892 8.159 ( 0.000 -6.882 2.386) 7.283 8.254 ( 0.000 2.012 -6.728) 7.022 8.456 ( 0.000 -4.727 -11.447) 12.385 8.743 ( 0.000 1.685 -1.460) 2.229 8.747 ( 0.000 0.246 -2.031) 2.046 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.14 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 7.837 6.957 7.064) 12.639 0.541 ( 9.883 4.430 5.594) 12.189 0.623 ( 6.444 0.908 5.596) 8.583 0.806 ( 5.944 2.835 4.914) 8.216 0.913 ( 3.227 -3.775 6.020) 7.805 0.999 ( 8.277 -0.476 2.390) 8.628 1.059 ( 3.044 1.142 0.420) 3.278 1.141 ( 5.587 6.510 5.245) 10.055 1.186 ( 2.294 -2.596 4.053) 5.332 1.241 ( -1.571 -4.941 -0.197) 5.188 1.335 ( 0.877 -3.563 3.515) 5.081 1.342 ( -1.564 0.039 1.815) 2.396 1.401 ( -2.648 0.343 0.510) 2.719 1.549 ( 1.129 2.065 7.144) 7.522 1.594 ( 2.547 6.467 3.785) 7.914 1.608 ( 5.879 3.584 2.463) 7.313 1.679 ( 11.009 1.441 1.085) 11.155 1.692 ( 11.013 -0.115 1.895) 11.175 1.752 ( 4.359 4.185 4.850) 7.748 1.889 ( 6.318 -16.753 4.951) 18.576 1.928 ( 0.683 -0.603 0.189) 0.931 1.962 ( -0.299 1.794 -2.024) 2.721 2.019 ( 0.242 0.740 3.121) 3.217 2.063 ( -1.520 -6.772 1.078) 7.024 2.098 ( -2.096 -1.018 2.742) 3.599 2.239 ( 0.555 -4.765 -4.511) 6.585 2.415 ( -1.490 1.363 3.025) 3.637 2.521 ( -1.536 -2.767 -0.131) 3.168 2.597 ( -2.026 2.827 -1.431) 3.761 2.673 ( -1.603 7.519 -0.911) 7.742 2.712 ( -3.589 -2.870 -2.861) 5.413 2.852 ( -1.234 -2.767 -5.539) 6.314 3.011 ( -3.231 2.658 -0.034) 4.184 3.070 ( -0.764 1.952 -2.638) 3.369 3.119 ( 1.142 -0.509 -2.107) 2.450 3.180 ( 2.093 0.192 -1.254) 2.448 3.224 ( 0.441 7.007 -1.308) 7.142 3.237 ( -0.348 -0.199 -0.255) 0.475 3.310 ( -0.054 -3.318 -0.406) 3.343 3.353 ( -0.643 2.986 -0.132) 3.058 3.357 ( -1.266 1.531 -0.913) 2.187 3.429 ( -1.037 0.683 1.912) 2.280 3.466 ( -0.552 -0.436 -0.397) 0.808 3.716 ( -0.926 -8.817 -1.043) 8.927 3.732 ( -2.920 1.907 -4.680) 5.836 3.785 ( -4.937 0.254 -3.443) 6.024 3.826 ( -5.997 2.052 -1.590) 6.534 3.919 ( -6.686 -1.683 -1.875) 7.145 4.764 ( 4.304 2.098 1.934) 5.163 4.820 ( 1.266 2.218 6.880) 7.338 4.918 ( 0.876 -5.824 1.438) 6.062 4.970 ( 0.748 -5.502 3.794) 6.726 5.180 ( 3.070 5.534 -5.068) 8.107 5.213 ( -0.048 3.682 -0.430) 3.708 5.338 ( 5.841 -0.692 -3.922) 7.070 5.368 ( 5.354 -3.761 -4.540) 7.964 5.466 ( 4.780 7.682 2.113) 9.291 5.503 ( -1.620 6.083 8.473) 10.555 5.614 ( 5.064 5.784 9.219) 12.003 5.770 ( -2.006 3.395 -1.019) 4.073 5.938 ( -2.908 -8.980 -4.128) 10.303 6.125 ( 13.517 -2.394 2.089) 13.886 6.226 ( -4.389 -15.979 6.474) 17.791 6.478 ( 8.570 -13.363 -4.905) 16.615 7.472 ( -1.192 14.270 1.269) 14.376 7.517 ( 8.204 14.697 -3.142) 17.123 8.002 ( -11.789 -5.759 -0.022) 13.120 8.073 ( -3.008 -6.440 -0.148) 7.109 8.164 ( -5.257 1.149 -6.283) 8.272 8.351 ( -9.588 -3.937 -7.265) 12.658 8.642 ( -5.826 3.972 -0.535) 7.071 8.716 ( -3.931 -0.316 -1.306) 4.155 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.29 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 6.727 3.811 4.211) 8.804 0.742 ( 8.193 1.421 2.536) 8.693 0.783 ( 7.931 1.309 4.682) 9.302 0.898 ( 1.989 2.871 4.242) 5.495 0.981 ( 1.655 0.416 4.038) 4.384 1.013 ( -2.145 3.037 3.196) 4.903 1.068 ( -1.572 -0.524 -3.660) 4.018 1.181 ( -0.267 -2.771 1.868) 3.352 1.198 ( -2.076 -3.678 1.544) 4.496 1.259 ( 1.818 -3.592 1.999) 4.494 1.358 ( 2.901 -4.619 4.005) 6.767 1.368 ( 3.652 -7.251 5.258) 9.673 1.523 ( 1.431 3.162 9.210) 9.842 1.595 ( 2.769 2.056 8.501) 9.174 1.641 ( 10.220 3.085 7.067) 12.803 1.710 ( 4.273 8.121 2.464) 9.502 1.817 ( 1.567 2.735 1.465) 3.476 1.833 ( -7.352 3.102 1.487) 8.117 1.925 ( -0.972 2.328 -0.095) 2.525 1.984 ( -2.173 0.767 0.971) 2.501 2.023 ( 7.982 0.685 -1.648) 8.179 2.048 ( 16.641 -2.755 -0.660) 16.880 2.079 ( 7.382 -3.240 1.083) 8.134 2.106 ( 12.364 -3.002 -0.828) 12.750 2.176 ( 14.235 -6.176 1.293) 15.571 2.279 ( 3.829 -3.883 -3.066) 6.256 2.379 ( -1.898 0.601 2.402) 3.120 2.447 ( -4.367 -4.342 0.081) 6.158 2.585 ( 0.983 1.482 -2.651) 3.192 2.633 ( -1.008 6.150 -2.295) 6.641 2.659 ( -1.879 -0.362 -1.535) 2.453 2.812 ( -2.317 -3.793 -6.151) 7.588 2.945 ( -2.876 5.560 1.462) 6.428 3.049 ( -1.601 0.598 -1.458) 2.246 3.125 ( -1.919 -0.987 -3.625) 4.219 3.185 ( -3.678 -0.057 -2.059) 4.216 3.202 ( -2.617 3.896 0.718) 4.748 3.250 ( -0.277 -2.408 -4.086) 4.751 3.285 ( 0.005 1.628 1.478) 2.199 3.294 ( -4.734 -1.625 -2.169) 5.455 3.321 ( -2.180 2.472 -2.492) 4.132 3.425 ( -0.157 -1.706 1.059) 2.014 3.445 ( -0.746 0.810 -0.478) 1.200 3.591 ( -8.340 3.523 0.398) 9.063 3.630 ( -6.648 0.779 -2.765) 7.242 3.686 ( -2.305 -7.096 -1.014) 7.530 3.735 ( -4.436 0.004 -3.745) 5.805 3.764 ( -6.521 -1.228 -2.925) 7.252 4.833 ( 0.967 0.127 2.262) 2.463 4.850 ( 3.054 -0.484 0.149) 3.095 4.935 ( 0.286 -1.952 1.930) 2.760 4.986 ( 0.303 -4.615 2.413) 5.217 5.234 ( 1.986 4.320 -4.543) 6.576 5.268 ( 4.004 5.814 -5.299) 8.827 5.409 ( 0.331 4.975 2.682) 5.661 5.433 ( 0.474 -2.075 -3.218) 3.859 5.528 ( 5.094 -1.930 -4.193) 6.874 5.593 ( 2.943 0.039 1.033) 3.120 5.741 ( 2.064 4.910 0.120) 5.327 5.795 ( 11.608 2.372 -2.599) 12.130 5.912 ( 0.951 -4.149 -2.045) 4.722 6.161 ( 0.230 -7.145 2.627) 7.616 6.426 ( 12.011 -2.723 -5.399) 13.447 6.657 ( 8.679 -3.969 -8.804) 12.984 7.374 ( -3.566 6.831 16.256) 17.990 7.647 ( -19.428 -5.157 3.628) 20.426 7.787 ( 12.046 7.409 -4.396) 14.809 7.845 ( -15.270 3.904 -2.239) 15.919 8.076 ( -12.422 -1.802 -0.363) 12.557 8.221 ( 4.873 -6.387 -4.741) 9.328 8.543 ( -3.868 1.837 -2.826) 5.131 8.579 ( -8.719 0.103 -0.461) 8.732 ======================= Grid point 45 (20/48) ======================= q-point: ( 0.43 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 2.934 2.794 2.121) 4.573 0.848 ( -1.200 1.427 3.901) 4.324 0.891 ( 2.736 2.798 2.887) 4.864 0.936 ( 1.009 -0.504 2.234) 2.502 0.938 ( 0.488 3.105 4.593) 5.566 0.994 ( -1.045 -1.547 3.737) 4.177 1.060 ( 1.062 -2.401 -1.037) 2.823 1.109 ( -3.580 -4.453 0.703) 5.756 1.308 ( 6.557 1.283 3.304) 7.453 1.333 ( 8.179 -0.106 4.427) 9.301 1.403 ( -1.376 0.007 7.790) 7.911 1.470 ( 4.047 -3.963 6.386) 8.536 1.527 ( 2.093 -3.031 4.891) 6.123 1.567 ( -8.093 -0.170 4.000) 9.029 1.585 ( -3.197 -2.824 6.917) 8.127 1.725 ( -8.485 -2.682 1.267) 8.989 1.802 ( 3.606 5.792 1.073) 6.906 1.859 ( -2.256 3.785 1.567) 4.677 1.907 ( 4.436 3.544 1.767) 5.946 1.972 ( -2.372 -0.727 0.056) 2.481 2.084 ( 7.711 7.524 0.320) 10.778 2.239 ( 2.170 -3.753 -1.626) 4.630 2.253 ( -3.483 1.815 -0.706) 3.990 2.315 ( -2.750 -6.455 -1.735) 7.228 2.401 ( 12.848 0.621 -2.545) 13.112 2.463 ( 13.960 -2.323 -4.094) 14.733 2.523 ( 8.069 0.875 -0.565) 8.136 2.555 ( 13.273 1.251 -2.252) 13.520 2.590 ( 1.280 3.508 -1.965) 4.220 2.633 ( 4.391 1.686 -0.646) 4.747 2.700 ( 7.572 -1.497 1.256) 7.820 2.786 ( 0.911 -4.024 -5.192) 6.632 2.853 ( -7.078 2.800 1.498) 7.757 2.912 ( -14.012 -0.720 -0.442) 14.037 2.984 ( -9.410 -2.689 -0.771) 9.817 3.010 ( -11.762 -2.821 -0.529) 12.107 3.141 ( -1.020 4.187 -1.398) 4.530 3.170 ( -4.102 1.868 -2.392) 5.103 3.245 ( 0.129 -1.564 -1.812) 2.397 3.275 ( -2.318 -2.471 -1.457) 3.688 3.323 ( 2.894 4.569 -0.684) 5.451 3.410 ( -4.759 2.666 -1.489) 5.654 3.438 ( 3.422 -0.289 -3.571) 4.954 3.510 ( -1.801 -1.550 -1.184) 2.655 3.555 ( 1.672 0.263 0.780) 1.864 3.635 ( -2.421 -3.319 -1.679) 4.438 3.638 ( -3.643 -0.878 -2.305) 4.399 3.659 ( -3.410 -2.044 -2.169) 4.529 4.867 ( 2.244 -0.756 -0.416) 2.405 4.902 ( 0.800 -2.466 -1.413) 2.952 4.927 ( 0.031 -2.074 0.257) 2.090 4.966 ( -2.006 -4.317 -0.008) 4.761 5.276 ( 2.013 5.239 -2.717) 6.235 5.310 ( -0.618 6.223 -3.244) 7.045 5.436 ( 2.810 10.108 0.064) 10.491 5.463 ( 1.126 1.234 -3.085) 3.508 5.567 ( -0.278 1.852 0.587) 1.963 5.589 ( -1.539 -6.897 -3.631) 7.945 5.815 ( 3.589 -5.451 -2.451) 6.971 5.881 ( -2.186 -9.362 -6.070) 11.370 6.081 ( 12.029 9.332 -9.694) 18.048 6.275 ( 0.311 13.078 -15.589) 20.351 6.577 ( 12.034 -9.742 -3.443) 15.861 6.855 ( 1.725 -10.982 -7.448) 13.381 7.256 ( -8.847 7.674 8.585) 14.521 7.377 ( -2.713 0.399 10.881) 11.221 7.544 ( -5.822 1.632 10.593) 12.197 7.722 ( -13.644 -5.883 6.133) 16.074 8.112 ( 12.098 6.096 -0.434) 13.554 8.338 ( 1.534 -2.691 -5.025) 5.903 8.372 ( -6.840 0.960 -0.812) 6.954 8.459 ( -4.467 -1.402 -4.629) 6.583 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 -3.299 4.256) 5.385 0.498 ( 0.000 3.299 4.256) 5.385 0.674 ( 0.000 -11.120 8.421) 13.949 0.674 ( 0.000 11.120 8.421) 13.949 0.789 ( 0.000 -5.363 4.514) 7.010 0.789 ( 0.000 5.363 4.514) 7.010 1.170 ( 0.000 -0.336 -1.417) 1.456 1.170 ( 0.000 0.336 -1.417) 1.456 1.230 ( 0.000 -5.160 2.057) 5.555 1.230 ( 0.000 5.160 2.057) 5.555 1.307 ( 0.000 -11.427 9.354) 14.767 1.307 ( 0.000 11.427 9.354) 14.767 1.467 ( 0.000 -3.326 -0.194) 3.332 1.467 ( 0.000 3.326 -0.194) 3.332 1.497 ( 0.000 -3.301 -2.024) 3.872 1.497 ( 0.000 3.301 -2.024) 3.872 1.615 ( 0.000 -0.363 9.132) 9.139 1.615 ( 0.000 0.363 9.132) 9.139 1.775 ( 0.000 -0.535 2.648) 2.702 1.775 ( 0.000 0.535 2.648) 2.702 1.872 ( 0.000 -5.841 4.839) 7.585 1.872 ( 0.000 5.841 4.839) 7.585 2.062 ( 0.000 -0.347 1.893) 1.924 2.062 ( 0.000 0.347 1.893) 1.924 2.132 ( 0.000 -5.113 -3.293) 6.082 2.132 ( 0.000 5.113 -3.293) 6.082 2.479 ( 0.000 -3.115 1.862) 3.629 2.479 ( 0.000 3.115 1.862) 3.629 2.689 ( 0.000 -3.442 -3.154) 4.669 2.689 ( 0.000 3.442 -3.154) 4.669 2.804 ( 0.000 -4.125 -4.630) 6.201 2.804 ( 0.000 4.125 -4.630) 6.201 3.053 ( 0.000 -1.492 -1.079) 1.841 3.053 ( 0.000 1.492 -1.079) 1.841 3.178 ( 0.000 -1.110 -2.908) 3.113 3.178 ( 0.000 1.110 -2.908) 3.113 3.227 ( 0.000 -2.511 -0.115) 2.513 3.227 ( 0.000 2.511 -0.115) 2.513 3.363 ( 0.000 -3.042 2.815) 4.145 3.363 ( 0.000 3.042 2.815) 4.145 3.451 ( 0.000 -1.973 -0.074) 1.974 3.451 ( 0.000 1.973 -0.074) 1.974 3.512 ( 0.000 -10.937 -0.897) 10.973 3.512 ( 0.000 10.937 -0.897) 10.973 3.796 ( 0.000 -1.843 -5.151) 5.471 3.796 ( 0.000 1.843 -5.151) 5.471 3.961 ( 0.000 -2.383 -0.778) 2.507 3.961 ( 0.000 2.383 -0.778) 2.507 4.774 ( 0.000 -4.343 1.813) 4.707 4.774 ( 0.000 4.343 1.813) 4.707 4.876 ( 0.000 -3.640 6.588) 7.527 4.876 ( 0.000 3.640 6.588) 7.527 5.194 ( 0.000 -1.664 -2.326) 2.860 5.194 ( 0.000 1.664 -2.326) 2.860 5.299 ( 0.000 -3.195 2.413) 4.004 5.299 ( 0.000 3.195 2.413) 4.004 5.625 ( 0.000 -7.631 12.630) 14.756 5.625 ( 0.000 7.631 12.630) 14.756 5.729 ( 0.000 -0.190 0.772) 0.795 5.729 ( 0.000 0.190 0.772) 0.795 5.895 ( 0.000 -8.588 -1.333) 8.691 5.895 ( 0.000 8.588 -1.333) 8.691 6.075 ( 0.000 -10.707 1.446) 10.804 6.075 ( 0.000 10.707 1.446) 10.804 7.666 ( 0.000 -7.781 -11.683) 14.037 7.666 ( 0.000 7.781 -11.683) 14.037 7.998 ( 0.000 -6.115 9.150) 11.005 7.998 ( 0.000 6.115 9.150) 11.005 8.348 ( 0.000 -6.319 -11.673) 13.273 8.348 ( 0.000 6.319 -11.673) 13.273 8.751 ( 0.000 -0.153 -1.320) 1.329 8.751 ( 0.000 0.153 -1.320) 1.329 ======================= Grid point 51 (22/48) ======================= q-point: ( 0.14 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 7.336 -1.396 2.528) 7.884 0.594 ( 7.336 1.396 2.528) 7.884 0.732 ( 4.982 -10.180 6.577) 13.103 0.732 ( 4.982 10.180 6.577) 13.103 0.916 ( 9.393 -5.957 3.618) 11.696 0.916 ( 9.393 5.957 3.618) 11.696 1.130 ( -3.423 -4.625 -1.744) 6.013 1.130 ( -3.423 4.625 -1.744) 6.013 1.218 ( -1.047 -3.397 2.903) 4.589 1.218 ( -1.047 3.397 2.903) 4.589 1.322 ( -0.927 -2.899 4.558) 5.481 1.322 ( -0.927 2.899 4.558) 5.481 1.526 ( 7.051 -12.528 6.413) 15.741 1.526 ( 7.051 12.528 6.413) 15.741 1.588 ( 4.527 -1.430 5.803) 7.498 1.588 ( 4.527 1.430 5.803) 7.498 1.693 ( 11.438 -0.654 1.451) 11.548 1.693 ( 11.438 0.654 1.451) 11.548 1.809 ( 3.448 -4.771 1.191) 6.006 1.809 ( 3.448 4.771 1.191) 6.006 1.893 ( 1.539 -4.619 3.434) 5.957 1.893 ( 1.539 4.619 3.434) 5.957 2.034 ( -2.479 -0.799 2.466) 3.587 2.034 ( -2.479 0.799 2.466) 3.587 2.136 ( 0.537 -5.686 -2.966) 6.435 2.136 ( 0.537 5.686 -2.966) 6.435 2.455 ( -2.342 -3.143 1.331) 4.139 2.455 ( -2.342 3.143 1.331) 4.139 2.655 ( -2.311 -3.237 -2.723) 4.820 2.655 ( -2.311 3.237 -2.723) 4.820 2.785 ( -1.813 -4.395 -4.701) 6.686 2.785 ( -1.813 4.395 -4.701) 6.686 3.047 ( -0.439 -2.349 -0.812) 2.524 3.047 ( -0.439 2.349 -0.812) 2.524 3.187 ( 0.284 -2.232 -3.395) 4.073 3.187 ( 0.284 2.232 -3.395) 4.073 3.227 ( -0.053 -2.996 -0.966) 3.148 3.227 ( -0.053 2.996 -0.966) 3.148 3.352 ( -1.198 -2.890 1.951) 3.687 3.352 ( -1.198 2.890 1.951) 3.687 3.425 ( -2.070 -1.941 -0.042) 2.838 3.425 ( -2.070 1.941 -0.042) 2.838 3.521 ( 0.362 -9.577 -0.732) 9.612 3.521 ( 0.362 9.577 -0.732) 9.612 3.770 ( -2.924 -1.719 -4.770) 5.853 3.770 ( -2.924 1.719 -4.770) 5.853 3.876 ( -7.067 -2.785 -1.012) 7.663 3.876 ( -7.067 2.785 -1.012) 7.663 4.823 ( 2.803 -4.236 1.877) 5.415 4.823 ( 2.803 4.236 1.877) 5.415 4.880 ( 1.034 -4.133 5.712) 7.125 4.880 ( 1.034 4.133 5.712) 7.125 5.264 ( 3.874 -2.150 -4.462) 6.288 5.264 ( 3.874 2.150 -4.462) 6.288 5.302 ( 2.565 -1.737 -2.632) 4.065 5.302 ( 2.565 1.737 -2.632) 4.065 5.600 ( -1.320 -2.865 8.174) 8.761 5.600 ( -1.320 2.865 8.174) 8.761 5.738 ( 1.957 -8.422 0.078) 8.646 5.738 ( 1.957 8.422 0.078) 8.646 5.888 ( -0.298 -11.869 5.911) 13.263 5.888 ( -0.298 11.869 5.911) 13.263 6.248 ( 12.947 -10.040 -3.132) 16.680 6.248 ( 12.947 10.040 -3.132) 16.680 7.689 ( -0.733 -3.589 -6.033) 7.058 7.689 ( -0.733 3.589 -6.033) 7.058 7.925 ( -3.804 -4.620 5.857) 8.374 7.925 ( -3.804 4.620 5.857) 8.374 8.249 ( -8.794 -6.186 -9.213) 14.159 8.249 ( -8.794 6.186 -9.213) 14.159 8.696 ( -4.730 -1.929 -0.874) 5.182 8.696 ( -4.730 1.929 -0.874) 5.182 ======================= Grid point 53 (23/48) ======================= q-point: ( 0.29 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 6.718 -1.412 1.282) 6.983 0.751 ( 6.718 1.412 1.282) 6.983 0.850 ( 5.243 -6.733 3.684) 9.295 0.850 ( 5.243 6.733 3.684) 9.295 1.038 ( -3.188 -3.256 -2.040) 4.993 1.038 ( -3.188 3.256 -2.040) 4.993 1.096 ( 2.558 -6.534 5.383) 8.844 1.096 ( 2.558 6.534 5.383) 8.844 1.175 ( 0.653 -1.586 2.544) 3.068 1.175 ( 0.653 1.586 2.544) 3.068 1.311 ( 1.701 -0.834 4.434) 4.822 1.311 ( 1.701 0.834 4.434) 4.822 1.573 ( -1.321 -2.192 9.875) 10.201 1.573 ( -1.321 2.192 9.875) 10.201 1.792 ( 7.791 -7.482 4.454) 11.684 1.792 ( 7.791 7.482 4.454) 11.684 1.850 ( -4.764 -6.420 1.853) 8.206 1.850 ( -4.764 6.420 1.853) 8.206 1.936 ( 4.848 -6.894 1.821) 8.623 1.936 ( 4.848 6.894 1.821) 8.623 1.986 ( 9.972 -1.560 -0.196) 10.096 1.986 ( 9.972 1.560 -0.196) 10.096 2.089 ( 15.033 -3.247 -0.270) 15.382 2.089 ( 15.033 3.247 -0.270) 15.382 2.178 ( 4.930 -6.545 -2.693) 8.626 2.178 ( 4.930 6.545 -2.693) 8.626 2.397 ( -1.813 -1.464 1.581) 2.816 2.397 ( -1.813 1.464 1.581) 2.816 2.626 ( -0.229 -2.525 -2.053) 3.262 2.626 ( -0.229 2.525 -2.053) 3.262 2.734 ( -2.689 -4.495 -5.135) 7.335 2.734 ( -2.689 4.495 -5.135) 7.335 3.030 ( -2.077 -3.513 -0.160) 4.084 3.030 ( -2.077 3.513 -0.160) 4.084 3.156 ( -4.355 -3.939 -2.704) 6.465 3.156 ( -4.355 3.939 -2.704) 6.465 3.212 ( -1.419 -0.476 -2.614) 3.012 3.212 ( -1.419 0.476 -2.614) 3.012 3.301 ( -3.654 -1.168 -0.510) 3.870 3.301 ( -3.654 1.168 -0.510) 3.870 3.393 ( -0.120 -2.637 0.978) 2.815 3.393 ( -0.120 2.637 0.978) 2.815 3.517 ( -0.965 -8.249 -1.929) 8.526 3.517 ( -0.965 8.249 -1.929) 8.526 3.639 ( -8.055 -1.199 -0.515) 8.160 3.639 ( -8.055 1.199 -0.515) 8.160 3.742 ( -5.084 -0.873 -3.756) 6.381 3.742 ( -5.084 0.873 -3.756) 6.381 4.842 ( 0.429 -0.610 0.388) 0.841 4.842 ( 0.429 0.610 0.388) 0.841 4.924 ( 1.227 -1.462 3.783) 4.237 4.924 ( 1.227 1.462 3.783) 4.237 5.317 ( 3.114 -3.691 -4.106) 6.339 5.317 ( 3.114 3.691 -4.106) 6.339 5.410 ( 4.531 -4.628 -8.600) 10.767 5.410 ( 4.531 4.628 -8.600) 10.767 5.588 ( 0.099 -4.748 2.661) 5.443 5.588 ( 0.099 4.748 2.661) 5.443 5.779 ( -0.573 -4.207 0.314) 4.257 5.779 ( -0.573 4.207 0.314) 4.257 5.966 ( 10.701 -10.282 3.903) 15.345 5.966 ( 10.701 10.282 3.903) 15.345 6.520 ( 11.150 -8.917 -9.482) 17.139 6.520 ( 11.150 8.917 -9.482) 17.139 7.518 ( -12.177 -7.990 12.451) 19.161 7.518 ( -12.177 7.990 12.451) 19.161 7.898 ( -8.166 -2.188 -6.914) 10.921 7.898 ( -8.166 2.188 -6.914) 10.921 8.086 ( 1.266 -5.732 -2.151) 6.252 8.086 ( 1.266 5.732 -2.151) 6.252 8.572 ( -6.673 -1.016 -1.103) 6.840 8.572 ( -6.673 1.016 -1.103) 6.840 ======================= Grid point 55 (24/48) ======================= q-point: ( 0.43 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 3.386 -3.885 0.986) 5.247 0.855 ( 3.386 3.885 0.986) 5.247 0.913 ( -0.702 -3.921 2.512) 4.710 0.913 ( -0.702 3.921 2.512) 4.710 0.989 ( 0.041 -3.313 1.163) 3.511 0.989 ( 0.041 3.313 1.163) 3.511 1.030 ( -3.204 -3.656 2.667) 5.545 1.030 ( -3.204 3.656 2.667) 5.545 1.343 ( 9.736 -0.235 3.797) 10.453 1.343 ( 9.736 0.235 3.797) 10.453 1.395 ( 5.526 -2.726 6.525) 8.975 1.395 ( 5.526 2.726 6.525) 8.975 1.518 ( -3.241 -2.317 7.955) 8.897 1.518 ( -3.241 2.317 7.955) 8.897 1.638 ( -11.541 -5.210 3.228) 13.068 1.638 ( -11.541 5.210 3.228) 13.068 1.903 ( 3.126 -2.267 0.433) 3.886 1.903 ( 3.126 2.267 0.433) 3.886 1.951 ( -1.238 -1.432 1.010) 2.146 1.951 ( -1.238 1.432 1.010) 2.146 2.175 ( 5.139 -3.646 1.154) 6.406 2.175 ( 5.139 3.646 1.154) 6.406 2.259 ( -2.302 -1.805 -2.474) 3.831 2.259 ( -2.302 1.805 -2.474) 3.831 2.419 ( 15.412 -1.910 -3.231) 15.863 2.419 ( 15.412 1.910 -3.231) 15.863 2.548 ( 9.742 -1.706 -1.897) 10.071 2.548 ( 9.742 1.706 -1.897) 10.071 2.647 ( 5.471 -1.044 -0.530) 5.595 2.647 ( 5.471 1.044 -0.530) 5.595 2.708 ( 2.692 -3.169 -2.490) 4.846 2.708 ( 2.692 3.169 -2.490) 4.846 2.899 ( -10.387 -1.406 0.464) 10.492 2.899 ( -10.387 1.406 0.464) 10.492 2.959 ( -13.911 -1.047 0.307) 13.954 2.959 ( -13.911 1.047 0.307) 13.954 3.197 ( 0.535 -0.944 -2.843) 3.043 3.197 ( 0.535 0.944 -2.843) 3.043 3.231 ( -2.525 -1.818 -1.246) 3.352 3.231 ( -2.525 1.818 -1.246) 3.352 3.412 ( 1.541 -3.057 -1.038) 3.577 3.412 ( 1.541 3.057 -1.038) 3.577 3.460 ( -3.261 -3.303 -2.398) 5.224 3.460 ( -3.261 3.303 -2.398) 5.224 3.567 ( 1.332 -1.923 -0.218) 2.349 3.567 ( 1.332 1.923 -0.218) 2.349 3.638 ( -4.643 -0.589 -2.981) 5.549 3.638 ( -4.643 0.589 -2.981) 5.549 4.868 ( 1.968 -1.021 -0.797) 2.356 4.868 ( 1.968 1.021 -0.797) 2.356 4.912 ( -1.854 -0.982 1.023) 2.334 4.912 ( -1.854 0.982 1.023) 2.334 5.389 ( 3.381 -5.679 -3.990) 7.720 5.389 ( 3.381 5.679 -3.990) 7.720 5.446 ( -1.324 -7.107 -5.894) 9.327 5.446 ( -1.324 7.107 -5.894) 9.327 5.629 ( 4.056 -6.564 -1.300) 7.825 5.629 ( 4.056 6.564 -1.300) 7.825 5.723 ( -4.047 -4.457 -0.941) 6.094 5.723 ( -4.047 4.457 -0.941) 6.094 6.297 ( 18.115 -12.301 -4.850) 22.427 6.297 ( 18.115 12.301 -4.850) 22.427 6.602 ( -6.680 -14.507 -14.835) 21.798 6.602 ( -6.680 14.507 -14.835) 21.798 7.372 ( 2.613 -3.725 16.709) 17.318 7.372 ( 2.613 3.725 16.709) 17.318 7.599 ( -15.344 -5.955 3.537) 16.835 7.599 ( -15.344 5.955 3.537) 16.835 8.239 ( 8.931 -6.836 -3.132) 11.675 8.239 ( 8.931 6.836 -3.132) 11.675 8.419 ( -7.897 -2.798 -2.136) 8.646 8.419 ( -7.897 2.798 -2.136) 8.646 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 0.000 10.749) 10.749 0.614 ( 0.000 0.000 13.057) 13.057 0.646 ( 0.000 0.000 4.465) 4.465 0.869 ( 0.000 0.000 11.088) 11.088 0.980 ( 0.000 0.000 0.100) 0.100 1.023 ( 0.000 0.000 -4.223) 4.223 1.052 ( 0.000 0.000 6.128) 6.128 1.159 ( 0.000 0.000 11.308) 11.308 1.291 ( 0.000 0.000 -4.314) 4.314 1.302 ( 0.000 0.000 0.995) 0.995 1.327 ( 0.000 0.000 0.057) 0.057 1.405 ( 0.000 0.000 -2.986) 2.986 1.417 ( 0.000 0.000 -1.309) 1.309 1.425 ( 0.000 0.000 -2.291) 2.291 1.455 ( 0.000 0.000 3.378) 3.378 1.471 ( 0.000 0.000 3.907) 3.907 1.735 ( 0.000 0.000 10.269) 10.269 1.814 ( 0.000 0.000 7.509) 7.509 1.870 ( 0.000 0.000 4.519) 4.519 1.931 ( 0.000 0.000 13.789) 13.789 2.014 ( 0.000 0.000 -1.215) 1.215 2.085 ( 0.000 0.000 9.100) 9.100 2.130 ( 0.000 0.000 3.456) 3.456 2.138 ( 0.000 0.000 -0.118) 0.118 2.169 ( 0.000 0.000 0.409) 0.409 2.299 ( 0.000 0.000 0.839) 0.839 2.448 ( 0.000 0.000 1.191) 1.191 2.548 ( 0.000 0.000 5.903) 5.903 2.589 ( 0.000 0.000 -3.010) 3.010 2.720 ( 0.000 0.000 5.701) 5.701 2.731 ( 0.000 0.000 -4.279) 4.279 2.781 ( 0.000 0.000 -4.660) 4.660 2.873 ( 0.000 0.000 -8.376) 8.376 2.984 ( 0.000 0.000 -4.374) 4.374 3.028 ( 0.000 0.000 -5.869) 5.869 3.127 ( 0.000 0.000 -1.588) 1.588 3.171 ( 0.000 0.000 -3.373) 3.373 3.203 ( 0.000 0.000 -4.101) 4.101 3.276 ( 0.000 0.000 -2.019) 2.019 3.323 ( 0.000 0.000 -9.077) 9.077 3.329 ( 0.000 0.000 -0.922) 0.922 3.421 ( 0.000 0.000 -3.722) 3.722 3.447 ( 0.000 0.000 6.484) 6.484 3.696 ( 0.000 0.000 -1.111) 1.111 3.731 ( 0.000 0.000 -2.448) 2.448 3.811 ( 0.000 0.000 0.450) 0.450 3.872 ( 0.000 0.000 -0.952) 0.952 3.941 ( 0.000 0.000 -4.083) 4.083 4.749 ( 0.000 0.000 4.199) 4.199 4.963 ( 0.000 0.000 8.322) 8.322 4.980 ( 0.000 0.000 -2.357) 2.357 5.040 ( 0.000 0.000 -0.193) 0.193 5.154 ( 0.000 0.000 3.116) 3.116 5.207 ( 0.000 0.000 7.131) 7.131 5.225 ( 0.000 0.000 -1.630) 1.630 5.422 ( 0.000 0.000 14.989) 14.989 5.458 ( 0.000 0.000 0.491) 0.491 5.476 ( 0.000 0.000 -7.356) 7.356 5.710 ( 0.000 0.000 14.635) 14.635 5.780 ( 0.000 0.000 -11.217) 11.217 5.849 ( 0.000 0.000 18.265) 18.265 6.293 ( 0.000 0.000 11.305) 11.305 6.566 ( 0.000 0.000 -2.635) 2.635 6.835 ( 0.000 0.000 -14.481) 14.481 6.873 ( 0.000 0.000 17.807) 17.807 7.223 ( 0.000 0.000 -14.348) 14.348 7.818 ( 0.000 0.000 -22.287) 22.287 8.120 ( 0.000 0.000 -1.141) 1.141 8.206 ( 0.000 0.000 -11.813) 11.813 8.441 ( 0.000 0.000 6.743) 6.743 8.666 ( 0.000 0.000 -5.321) 5.321 8.694 ( 0.000 0.000 -0.779) 0.779 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 6.157 0.000 6.153) 8.704 0.680 ( 5.028 0.000 10.038) 11.227 0.704 ( 5.596 0.000 4.128) 6.953 0.976 ( 6.310 0.000 12.112) 13.657 1.000 ( -0.167 0.000 -3.321) 3.325 1.042 ( 1.922 0.000 -0.508) 1.988 1.060 ( 1.410 0.000 5.636) 5.809 1.200 ( 3.334 0.000 5.408) 6.353 1.267 ( -1.102 0.000 -2.104) 2.375 1.354 ( 1.256 0.000 2.588) 2.877 1.380 ( 5.001 0.000 -0.877) 5.077 1.442 ( 4.968 0.000 1.096) 5.088 1.488 ( 6.191 0.000 6.173) 8.743 1.490 ( 4.905 0.000 3.781) 6.193 1.578 ( 13.586 0.000 -4.271) 14.242 1.612 ( 12.076 0.000 -0.123) 12.076 1.738 ( 0.890 0.000 12.057) 12.090 1.843 ( 1.606 0.000 8.279) 8.433 1.862 ( 0.798 0.000 2.430) 2.558 1.932 ( 0.364 0.000 12.264) 12.270 2.007 ( -1.428 0.000 0.524) 1.521 2.054 ( -2.521 0.000 2.778) 3.752 2.086 ( -1.484 0.000 -0.352) 1.525 2.142 ( -2.415 0.000 4.121) 4.776 2.175 ( 1.294 0.000 2.283) 2.624 2.309 ( 0.844 0.000 0.903) 1.236 2.439 ( -0.492 0.000 -0.356) 0.607 2.533 ( -1.027 0.000 6.142) 6.227 2.537 ( -4.649 0.000 -2.044) 5.079 2.663 ( -3.773 0.000 -5.749) 6.877 2.692 ( -3.347 0.000 3.445) 4.803 2.766 ( -2.742 0.000 -4.643) 5.392 2.876 ( 0.841 0.000 -6.585) 6.638 3.014 ( 2.678 0.000 -3.810) 4.657 3.017 ( -2.075 0.000 -5.452) 5.834 3.114 ( -0.099 0.000 -0.958) 0.964 3.166 ( -0.923 0.000 -5.154) 5.236 3.215 ( 1.479 0.000 -1.820) 2.345 3.284 ( 0.208 0.000 -1.096) 1.116 3.307 ( -2.292 0.000 -2.991) 3.768 3.308 ( -1.338 0.000 -10.441) 10.526 3.412 ( -0.679 0.000 1.037) 1.239 3.459 ( 0.837 0.000 2.596) 2.728 3.657 ( -3.681 0.000 -1.299) 3.903 3.705 ( -2.209 0.000 -2.335) 3.214 3.779 ( -8.041 0.000 -0.426) 8.052 3.786 ( -2.292 0.000 -0.749) 2.412 3.871 ( -5.930 0.000 -3.694) 6.987 4.809 ( 4.909 0.000 4.130) 6.415 4.962 ( -0.200 0.000 5.662) 5.665 5.005 ( 1.255 0.000 -0.819) 1.499 5.029 ( -0.251 0.000 -2.555) 2.568 5.103 ( -6.181 0.000 4.642) 7.730 5.195 ( -0.577 0.000 4.227) 4.267 5.241 ( 2.090 0.000 -3.508) 4.083 5.382 ( 2.479 0.000 3.302) 4.129 5.499 ( 0.248 0.000 -1.328) 1.351 5.550 ( 4.314 0.000 3.328) 5.448 5.588 ( -7.802 0.000 -0.398) 7.812 5.764 ( 3.371 0.000 -2.541) 4.222 6.030 ( 4.632 0.000 20.602) 21.116 6.368 ( 2.612 0.000 10.164) 10.495 6.430 ( -10.569 0.000 -3.180) 11.037 6.508 ( -4.548 0.000 -6.510) 7.941 7.306 ( 20.646 0.000 3.312) 20.910 7.315 ( 6.874 0.000 -10.121) 12.234 7.719 ( -8.418 0.000 -19.011) 20.791 8.117 ( -0.454 0.000 -3.137) 3.170 8.182 ( -1.940 0.000 -8.412) 8.633 8.292 ( -12.065 0.000 7.072) 13.985 8.602 ( -7.384 0.000 0.107) 7.385 8.657 ( -2.323 0.000 -4.178) 4.780 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 3.037 0.000 4.203) 5.185 0.779 ( 7.426 0.000 2.086) 7.714 0.849 ( 7.547 0.000 2.439) 7.931 1.000 ( 0.871 0.000 -2.276) 2.436 1.020 ( -0.295 0.000 6.846) 6.852 1.054 ( -1.667 0.000 3.330) 3.724 1.119 ( 1.879 0.000 8.994) 9.188 1.247 ( -1.719 0.000 0.505) 1.791 1.267 ( 3.571 0.000 2.401) 4.303 1.342 ( 1.231 0.000 5.314) 5.454 1.507 ( 6.480 0.000 -0.076) 6.480 1.544 ( 4.245 0.000 2.282) 4.819 1.644 ( 2.593 0.000 4.583) 5.266 1.684 ( 9.259 0.000 7.308) 11.795 1.741 ( 1.815 0.000 8.751) 8.938 1.836 ( 3.329 0.000 -0.652) 3.392 1.867 ( -1.909 0.000 0.650) 2.017 1.881 ( 8.256 0.000 14.353) 16.558 1.898 ( -3.469 0.000 6.231) 7.131 1.921 ( 1.957 0.000 2.722) 3.352 2.052 ( 5.543 0.000 3.353) 6.478 2.060 ( 8.751 0.000 -1.428) 8.867 2.082 ( 6.272 0.000 -3.352) 7.111 2.132 ( 5.145 0.000 -0.165) 5.147 2.199 ( 1.547 0.000 -0.036) 1.547 2.327 ( 0.989 0.000 0.826) 1.288 2.411 ( -4.667 0.000 -6.174) 7.740 2.468 ( 1.720 0.000 -2.692) 3.195 2.525 ( 0.932 0.000 5.553) 5.631 2.576 ( -6.662 0.000 -0.120) 6.663 2.624 ( 1.051 0.000 -2.374) 2.597 2.683 ( -4.222 0.000 -7.611) 8.703 2.909 ( 1.718 0.000 -3.028) 3.481 2.968 ( -1.536 0.000 -6.675) 6.849 3.072 ( 0.383 0.000 -4.402) 4.418 3.085 ( -4.703 0.000 0.054) 4.703 3.139 ( -0.028 0.000 -1.896) 1.897 3.220 ( -4.210 0.000 -1.050) 4.339 3.245 ( -2.915 0.000 -2.812) 4.051 3.271 ( 0.551 0.000 -1.078) 1.211 3.286 ( -0.205 0.000 -11.713) 11.715 3.369 ( -4.891 0.000 1.668) 5.167 3.441 ( -4.115 0.000 0.035) 4.115 3.550 ( -5.905 0.000 -2.679) 6.484 3.609 ( -3.039 0.000 3.115) 4.352 3.674 ( -1.374 0.000 -1.326) 1.909 3.702 ( -5.410 0.000 -2.233) 5.853 3.752 ( -4.273 0.000 -1.486) 4.524 4.898 ( 2.573 0.000 4.046) 4.795 4.917 ( -3.812 0.000 4.712) 6.060 4.971 ( -1.938 0.000 -0.048) 1.938 5.042 ( -0.485 0.000 -2.357) 2.407 5.097 ( 3.327 0.000 -2.947) 4.444 5.127 ( -0.361 0.000 -3.259) 3.279 5.302 ( 0.810 0.000 -9.297) 9.332 5.412 ( -6.338 0.000 3.695) 7.337 5.520 ( 9.117 0.000 -4.692) 10.254 5.522 ( -0.062 0.000 -3.869) 3.870 5.619 ( 2.319 0.000 -0.468) 2.366 5.849 ( 4.143 0.000 -5.834) 7.155 5.938 ( -12.164 0.000 2.787) 12.479 6.127 ( -6.273 0.000 9.988) 11.795 6.429 ( -1.298 0.000 -9.521) 9.609 6.745 ( 20.157 0.000 11.719) 23.316 7.310 ( -12.867 0.000 -16.909) 21.248 7.630 ( 5.148 0.000 1.261) 5.300 7.704 ( 15.960 0.000 2.286) 16.123 7.994 ( -14.607 0.000 9.156) 17.239 8.076 ( -4.099 0.000 -3.130) 5.157 8.159 ( 0.679 0.000 -3.781) 3.842 8.438 ( -7.303 0.000 -3.613) 8.148 8.546 ( -7.934 0.000 -2.876) 8.439 ======================= Grid point 73 (28/48) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 4.242 0.000 3.859) 5.734 0.917 ( 5.177 0.000 2.157) 5.608 0.957 ( -6.358 0.000 4.851) 7.998 0.988 ( 0.303 0.000 3.107) 3.122 1.007 ( 3.749 0.000 2.997) 4.800 1.057 ( 4.383 0.000 -0.802) 4.456 1.103 ( -3.102 0.000 4.108) 5.148 1.164 ( -5.150 0.000 0.282) 5.158 1.398 ( 8.926 0.000 6.869) 11.263 1.467 ( 8.685 0.000 7.098) 11.217 1.594 ( -7.079 0.000 9.662) 11.978 1.623 ( -0.054 0.000 3.683) 3.683 1.628 ( 4.067 0.000 1.656) 4.391 1.695 ( -3.738 0.000 5.441) 6.601 1.745 ( -6.418 0.000 0.731) 6.459 1.758 ( -3.481 0.000 7.024) 7.839 1.760 ( 3.640 0.000 1.310) 3.868 1.864 ( -4.325 0.000 1.779) 4.676 1.967 ( 4.712 0.000 6.033) 7.655 2.034 ( -1.929 0.000 4.523) 4.917 2.074 ( 7.466 0.000 7.816) 10.809 2.199 ( -3.010 0.000 1.857) 3.536 2.226 ( 2.470 0.000 -7.280) 7.688 2.293 ( 7.173 0.000 -3.074) 7.804 2.298 ( -3.806 0.000 -9.520) 10.253 2.383 ( 9.494 0.000 -6.939) 11.759 2.394 ( -1.682 0.000 -2.872) 3.328 2.508 ( -2.054 0.000 -6.428) 6.748 2.553 ( 13.555 0.000 0.037) 13.555 2.646 ( 11.188 0.000 4.834) 12.187 2.671 ( 6.906 0.000 -6.241) 9.308 2.730 ( 7.348 0.000 -0.455) 7.362 2.877 ( -10.955 0.000 2.515) 11.240 2.889 ( -8.058 0.000 -2.624) 8.474 2.956 ( -7.980 0.000 -4.925) 9.378 2.984 ( 1.358 0.000 -7.036) 7.166 3.025 ( -10.889 0.000 -1.204) 10.956 3.083 ( -10.118 0.000 -3.651) 10.756 3.239 ( 4.685 0.000 0.945) 4.779 3.290 ( -0.637 0.000 -4.269) 4.316 3.303 ( 3.553 0.000 -7.995) 8.749 3.306 ( 1.578 0.000 1.108) 1.928 3.364 ( -3.200 0.000 1.907) 3.726 3.424 ( -6.190 0.000 -4.011) 7.376 3.620 ( 1.848 0.000 3.283) 3.767 3.629 ( -0.608 0.000 -0.628) 0.874 3.653 ( -1.085 0.000 2.500) 2.726 3.669 ( -3.525 0.000 -1.033) 3.673 4.878 ( 0.479 0.000 0.799) 0.932 4.921 ( -2.823 0.000 -0.145) 2.827 4.936 ( 1.763 0.000 0.692) 1.894 4.986 ( -2.947 0.000 -1.397) 3.261 5.183 ( 4.639 0.000 -3.038) 5.545 5.198 ( 4.375 0.000 -9.234) 10.218 5.276 ( -2.746 0.000 -10.792) 11.136 5.289 ( -5.346 0.000 1.276) 5.496 5.549 ( 3.157 0.000 -4.980) 5.896 5.658 ( 1.918 0.000 -7.717) 7.952 5.665 ( 2.344 0.000 -10.325) 10.588 5.681 ( -9.656 0.000 -8.599) 12.930 5.944 ( 4.274 0.000 2.602) 5.004 6.032 ( -4.050 0.000 8.874) 9.754 6.543 ( 13.217 0.000 -9.459) 16.253 6.925 ( -20.469 0.000 -14.210) 24.918 7.181 ( 20.507 0.000 12.489) 24.011 7.594 ( -18.216 0.000 10.785) 21.169 7.794 ( 8.214 0.000 10.470) 13.308 7.956 ( -6.955 0.000 7.707) 10.381 8.070 ( 13.783 0.000 1.132) 13.829 8.208 ( 3.683 0.000 -9.511) 10.199 8.305 ( -5.392 0.000 -9.848) 11.228 8.338 ( -11.459 0.000 -1.012) 11.504 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 2.469 8.898) 9.234 0.603 ( 0.000 0.191 6.825) 6.827 0.713 ( 0.000 5.603 8.773) 10.410 0.867 ( 0.000 0.459 9.274) 9.285 0.954 ( 0.000 -2.417 1.613) 2.906 1.005 ( 0.000 -6.573 5.512) 8.578 1.057 ( 0.000 2.918 -3.375) 4.462 1.202 ( 0.000 0.362 4.487) 4.502 1.217 ( 0.000 -0.361 -0.618) 0.716 1.270 ( 0.000 -0.822 1.588) 1.788 1.350 ( 0.000 1.671 1.270) 2.099 1.385 ( 0.000 -0.776 -3.366) 3.454 1.420 ( 0.000 1.208 -3.485) 3.688 1.454 ( 0.000 0.201 -1.775) 1.786 1.488 ( 0.000 3.179 11.399) 11.834 1.602 ( 0.000 9.083 0.178) 9.085 1.756 ( 0.000 1.920 8.953) 9.157 1.809 ( 0.000 -0.466 7.457) 7.472 1.909 ( 0.000 3.942 3.371) 5.187 1.944 ( 0.000 1.442 12.293) 12.377 2.016 ( 0.000 -0.846 3.699) 3.795 2.031 ( 0.000 -9.385 11.599) 14.920 2.080 ( 0.000 -0.313 4.669) 4.679 2.097 ( 0.000 -4.059 1.750) 4.420 2.158 ( 0.000 -1.317 0.631) 1.460 2.183 ( 0.000 -6.352 1.035) 6.436 2.518 ( 0.000 2.852 -1.517) 3.231 2.528 ( 0.000 -1.061 4.890) 5.004 2.594 ( 0.000 -0.114 -3.805) 3.806 2.634 ( 0.000 -4.326 -6.270) 7.617 2.695 ( 0.000 -2.537 0.101) 2.539 2.742 ( 0.000 -3.249 -5.563) 6.442 2.977 ( 0.000 7.145 -6.697) 9.793 3.048 ( 0.000 0.842 1.049) 1.345 3.061 ( 0.000 2.489 -4.634) 5.260 3.124 ( 0.000 -3.402 -1.744) 3.823 3.172 ( 0.000 8.453 -2.795) 8.903 3.212 ( 0.000 1.554 -4.728) 4.976 3.266 ( 0.000 -5.020 -5.161) 7.200 3.321 ( 0.000 4.022 -2.497) 4.734 3.355 ( 0.000 1.262 -4.468) 4.642 3.435 ( 0.000 1.360 -2.604) 2.938 3.459 ( 0.000 0.625 3.107) 3.170 3.662 ( 0.000 -5.674 -3.027) 6.431 3.730 ( 0.000 -0.115 -1.769) 1.773 3.751 ( 0.000 -3.554 2.004) 4.080 3.898 ( 0.000 1.976 -1.262) 2.344 3.940 ( 0.000 -0.161 -3.569) 3.573 4.773 ( 0.000 2.484 4.155) 4.841 4.912 ( 0.000 -4.257 4.221) 5.995 4.998 ( 0.000 1.439 -0.563) 1.545 5.035 ( 0.000 -0.928 8.197) 8.249 5.141 ( 0.000 -0.489 -2.734) 2.777 5.147 ( 0.000 -0.300 1.850) 1.874 5.415 ( 0.000 -0.268 13.087) 13.090 5.437 ( 0.000 7.204 4.046) 8.262 5.451 ( 0.000 7.121 2.173) 7.445 5.535 ( 0.000 5.047 -7.558) 9.088 5.727 ( 0.000 -1.460 -6.303) 6.470 5.783 ( 0.000 3.932 8.429) 9.301 5.950 ( 0.000 8.953 15.444) 17.851 6.138 ( 0.000 -15.039 4.216) 15.619 6.295 ( 0.000 -16.134 7.724) 17.888 6.639 ( 0.000 -18.198 15.708) 24.040 7.108 ( 0.000 17.575 -14.966) 23.084 7.362 ( 0.000 7.127 -14.593) 16.240 7.873 ( 0.000 5.462 -21.247) 21.938 8.100 ( 0.000 -2.909 -8.878) 9.342 8.176 ( 0.000 -1.240 -1.520) 1.962 8.364 ( 0.000 -6.898 8.520) 10.962 8.679 ( 0.000 1.284 -4.722) 4.893 8.710 ( 0.000 0.679 -2.092) 2.199 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.14 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 5.532 1.497 5.551) 7.978 0.670 ( 5.751 0.044 5.849) 8.203 0.756 ( 3.809 4.601 7.143) 9.312 0.959 ( 5.305 -0.635 5.830) 7.908 0.999 ( 1.993 -2.324 -0.253) 3.072 1.022 ( 0.608 -3.975 1.902) 4.448 1.061 ( 2.334 2.822 5.166) 6.332 1.226 ( 0.984 -1.355 -0.821) 1.865 1.241 ( 1.166 0.961 0.821) 1.719 1.296 ( 2.877 -4.038 4.971) 7.020 1.367 ( 2.345 -0.358 2.735) 3.620 1.401 ( 1.216 -0.933 0.662) 1.669 1.548 ( 7.961 5.370 8.513) 12.833 1.578 ( 12.730 1.781 -2.164) 13.035 1.610 ( 12.283 0.438 -0.971) 12.329 1.638 ( 4.964 7.529 0.562) 9.035 1.771 ( 1.800 2.838 9.098) 9.699 1.837 ( 2.017 -0.624 8.472) 8.731 1.899 ( -0.352 3.404 2.660) 4.334 1.947 ( 0.772 1.865 9.436) 9.650 1.994 ( -2.191 -1.748 3.601) 4.563 2.043 ( 0.096 -4.741 6.769) 8.264 2.066 ( -0.854 0.471 0.105) 0.981 2.098 ( 0.823 -3.621 5.158) 6.356 2.152 ( -1.375 -3.036 2.505) 4.169 2.201 ( 2.448 -6.277 3.275) 7.491 2.476 ( -2.886 0.421 0.731) 3.006 2.509 ( -2.901 -0.611 -0.801) 3.071 2.555 ( -2.582 0.189 -1.951) 3.241 2.616 ( -1.327 -3.321 -5.501) 6.561 2.652 ( -3.674 -1.207 -0.862) 3.961 2.725 ( -1.664 -3.359 -5.552) 6.699 2.970 ( -0.829 6.942 -5.316) 8.783 3.022 ( -1.504 2.102 -2.315) 3.470 3.085 ( 0.833 -1.014 -0.724) 1.499 3.149 ( 1.867 -3.011 -2.747) 4.483 3.166 ( 0.366 9.460 -3.536) 10.105 3.189 ( -1.942 0.869 -4.045) 4.571 3.259 ( -0.860 -4.614 -6.274) 7.836 3.308 ( -1.294 2.442 -1.992) 3.406 3.334 ( -1.901 1.583 -4.531) 5.162 3.430 ( -0.793 1.545 -0.873) 1.944 3.460 ( -0.067 -0.172 1.511) 1.523 3.637 ( -2.545 -3.751 -3.064) 5.471 3.705 ( -2.242 -0.531 -1.770) 2.905 3.721 ( -2.566 -3.783 0.439) 4.593 3.810 ( -7.471 2.135 -0.727) 7.804 3.866 ( -6.373 -0.569 -3.166) 7.139 4.827 ( 4.126 1.920 3.953) 6.028 4.938 ( 1.640 -3.372 1.407) 4.005 4.993 ( -1.862 0.482 7.116) 7.371 5.033 ( 0.705 -0.602 1.061) 1.410 5.094 ( -2.095 1.996 -1.861) 3.440 5.212 ( 3.571 -1.751 -3.160) 5.080 5.277 ( -7.817 2.771 5.334) 9.861 5.352 ( -0.812 -2.056 -1.008) 2.429 5.524 ( 2.838 5.630 3.357) 7.143 5.624 ( 1.793 6.075 -1.236) 6.454 5.687 ( -4.502 7.551 -1.527) 8.923 5.755 ( 1.963 -0.395 0.517) 2.068 6.037 ( 2.067 -1.613 18.365) 18.551 6.245 ( -4.652 -7.464 -1.172) 8.873 6.258 ( 11.015 -12.302 6.504) 17.747 6.478 ( -8.174 -7.570 3.842) 11.784 7.329 ( 14.523 7.062 -8.227) 18.124 7.439 ( 6.470 5.717 -9.806) 13.065 7.806 ( -5.323 7.955 -16.395) 18.984 8.071 ( -2.677 -4.784 -8.033) 9.725 8.146 ( -2.476 -2.485 -0.362) 3.527 8.245 ( -9.975 -4.690 8.951) 14.199 8.620 ( -5.915 1.817 -2.368) 6.625 8.667 ( -3.511 0.366 -3.463) 4.945 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.29 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 4.903 0.960 3.283) 5.978 0.798 ( 6.055 0.951 2.872) 6.769 0.857 ( 5.850 1.422 2.761) 6.623 0.997 ( 0.502 -0.683 -2.689) 2.819 1.013 ( -0.719 -0.544 4.545) 4.634 1.034 ( 0.763 -2.406 3.357) 4.200 1.154 ( 0.896 2.922 6.742) 7.402 1.217 ( -2.898 -2.422 0.516) 3.812 1.235 ( 3.459 -1.064 4.089) 5.460 1.344 ( 1.950 -2.235 5.948) 6.646 1.448 ( 5.368 -3.319 4.626) 7.825 1.466 ( 4.660 -4.226 4.932) 7.993 1.739 ( 3.210 6.851 6.293) 9.840 1.763 ( 5.099 5.668 6.099) 9.764 1.788 ( 2.351 4.858 5.688) 7.841 1.818 ( 1.007 0.579 0.683) 1.348 1.864 ( -0.863 -0.671 8.363) 8.434 1.887 ( 0.442 0.984 2.002) 2.274 1.924 ( 7.667 -0.145 1.358) 7.787 1.985 ( 7.514 3.875 2.212) 8.738 2.033 ( -0.095 -0.055 3.008) 3.010 2.051 ( 10.040 -0.751 2.214) 10.308 2.089 ( 3.976 0.387 0.068) 3.996 2.110 ( 4.233 -3.979 1.493) 5.998 2.156 ( 3.738 -1.056 -1.169) 4.057 2.305 ( 7.628 -4.537 4.379) 9.897 2.406 ( -4.631 -1.305 -1.367) 5.002 2.439 ( -0.722 -0.778 -1.872) 2.152 2.512 ( -1.437 -0.263 -4.033) 4.290 2.575 ( -1.878 0.260 -1.354) 2.329 2.612 ( 1.101 -0.803 -2.650) 2.980 2.660 ( -3.911 -2.720 -6.666) 8.193 2.954 ( -0.602 4.185 -2.220) 4.776 2.994 ( -1.300 3.356 -5.136) 6.271 3.070 ( -3.695 -1.294 -0.418) 3.937 3.118 ( -4.439 1.224 -5.206) 6.951 3.174 ( 0.175 -0.216 -3.179) 3.191 3.190 ( 0.114 0.382 -1.840) 1.883 3.221 ( -3.140 -2.892 -4.130) 5.940 3.256 ( -3.298 1.205 -2.884) 4.544 3.290 ( -1.963 1.635 -4.161) 4.883 3.391 ( -2.704 1.975 -0.143) 3.352 3.439 ( -2.085 -0.697 -0.564) 2.270 3.551 ( -5.209 -0.418 -3.091) 6.072 3.625 ( -4.413 0.787 1.656) 4.779 3.662 ( -3.380 -3.926 -1.052) 5.286 3.672 ( -3.219 -0.265 -1.800) 3.697 3.721 ( -5.998 -2.049 -1.287) 6.467 4.878 ( 0.323 -1.088 3.079) 3.282 4.902 ( -3.507 -1.651 3.604) 5.292 4.983 ( -0.175 0.968 2.367) 2.563 5.031 ( -1.799 -1.308 1.234) 2.544 5.117 ( 3.319 3.340 -5.595) 7.313 5.164 ( -0.207 2.701 -4.365) 5.137 5.283 ( 1.667 -1.770 -8.272) 8.622 5.385 ( 2.727 -7.957 -4.309) 9.451 5.519 ( -3.907 9.977 3.761) 11.356 5.600 ( -1.969 0.968 -0.757) 2.321 5.686 ( 4.741 10.375 -4.340) 12.204 5.804 ( 2.457 -4.640 0.155) 5.253 6.028 ( -2.871 -5.950 13.113) 14.683 6.101 ( -7.289 11.371 -7.305) 15.356 6.321 ( 0.175 -11.777 -5.021) 12.804 6.600 ( 12.128 -12.103 1.893) 17.238 7.419 ( -5.245 9.522 -9.866) 14.680 7.678 ( 11.338 1.109 -0.854) 11.425 7.765 ( 4.190 7.233 2.733) 8.795 7.953 ( -11.022 -1.858 4.724) 12.135 8.040 ( -4.977 -4.343 1.554) 6.786 8.110 ( 0.219 -5.007 -2.929) 5.804 8.474 ( -7.169 3.141 -3.983) 8.782 8.546 ( -7.868 -0.231 -3.078) 8.452 ======================= Grid point 80 (32/48) ======================= q-point: ( 0.43 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 3.918 1.592 3.763) 5.661 0.925 ( 4.787 0.167 2.183) 5.264 0.953 ( -3.191 0.152 4.215) 5.289 0.986 ( 3.883 -0.538 2.147) 4.470 1.012 ( -2.519 0.284 2.822) 3.793 1.044 ( 3.746 -1.464 -0.518) 4.055 1.086 ( -4.598 -1.424 3.785) 6.123 1.130 ( -4.218 -2.714 1.069) 5.128 1.408 ( 9.881 1.191 5.979) 11.610 1.450 ( 8.350 -1.163 6.524) 10.660 1.560 ( 4.019 -2.646 6.802) 8.332 1.599 ( 4.449 -3.597 4.440) 7.242 1.644 ( -6.129 2.055 6.414) 9.106 1.665 ( -7.940 2.704 5.596) 10.083 1.757 ( -5.092 -1.419 5.959) 7.966 1.792 ( -3.340 0.888 6.001) 6.925 1.855 ( 1.240 5.251 2.829) 6.092 1.888 ( -3.517 3.555 0.571) 5.034 1.964 ( 1.943 -1.083 5.452) 5.889 1.998 ( -1.509 0.054 2.452) 2.880 2.137 ( 5.933 3.333 4.726) 8.285 2.179 ( 4.370 -1.572 -3.188) 5.633 2.217 ( 0.135 -0.672 -3.997) 4.055 2.266 ( -2.244 -0.379 -2.878) 3.669 2.340 ( 7.918 0.412 -3.247) 8.568 2.368 ( 5.507 1.276 -4.064) 6.962 2.430 ( -0.000 0.846 -6.210) 6.268 2.482 ( -1.053 -1.518 -5.507) 5.809 2.565 ( 12.969 1.546 -1.624) 13.161 2.647 ( 8.659 0.092 -2.233) 8.943 2.660 ( 10.363 -1.164 -0.749) 10.455 2.729 ( 9.157 -0.491 1.539) 9.298 2.873 ( -10.693 -0.395 -0.844) 10.733 2.878 ( -10.338 -0.494 -3.372) 10.886 2.934 ( -8.817 -0.886 -2.522) 9.213 3.005 ( -9.005 0.348 -0.486) 9.025 3.074 ( -4.635 3.247 -5.258) 7.725 3.093 ( -4.589 2.086 -3.901) 6.375 3.198 ( 1.487 -4.225 -2.920) 5.347 3.227 ( -0.992 -3.066 -4.590) 5.609 3.304 ( 3.916 3.159 -1.667) 5.301 3.376 ( 1.380 2.975 -0.406) 3.305 3.390 ( -2.868 0.959 -0.175) 3.029 3.442 ( -4.780 1.527 -3.708) 6.239 3.592 ( -0.029 -2.282 1.184) 2.571 3.607 ( -0.190 -2.647 0.226) 2.663 3.622 ( -2.474 -2.935 0.314) 3.851 3.637 ( -2.079 -2.517 0.686) 3.336 4.871 ( 0.727 -0.512 1.037) 1.366 4.884 ( 0.682 -1.848 0.397) 2.010 4.940 ( -2.452 -0.636 1.142) 2.778 4.961 ( -3.646 -2.034 0.011) 4.175 5.186 ( 3.305 2.295 -6.475) 7.623 5.228 ( 1.699 2.525 -5.663) 6.429 5.292 ( 1.783 0.982 -10.825) 11.015 5.389 ( -4.483 -0.598 -9.906) 10.889 5.479 ( 2.342 3.074 0.973) 3.985 5.544 ( -3.115 1.762 -1.582) 3.913 5.816 ( 6.131 3.585 -1.856) 7.341 5.867 ( 3.514 2.485 -3.524) 5.563 5.932 ( -4.643 -9.547 7.363) 12.919 5.973 ( -5.627 17.394 -13.100) 22.491 6.441 ( 11.084 -11.216 -9.439) 18.378 6.682 ( -6.992 -18.446 -10.372) 22.287 7.383 ( 6.524 14.377 7.419) 17.444 7.630 ( -13.482 4.387 12.846) 19.132 7.819 ( 1.907 0.036 12.816) 12.957 7.863 ( -1.154 -8.410 6.626) 10.768 8.095 ( 10.076 1.990 -1.562) 10.388 8.178 ( 5.383 -1.946 -9.134) 10.780 8.324 ( -7.312 1.567 -7.665) 10.708 8.352 ( -9.636 0.677 -2.539) 9.988 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -0.534 6.082) 6.105 0.606 ( 0.000 0.534 6.082) 6.105 0.847 ( 0.000 -8.587 7.371) 11.316 0.847 ( 0.000 8.587 7.371) 11.316 0.902 ( 0.000 -2.826 5.005) 5.747 0.902 ( 0.000 2.826 5.005) 5.747 1.129 ( 0.000 -4.794 -0.509) 4.821 1.129 ( 0.000 4.794 -0.509) 4.821 1.259 ( 0.000 -2.573 -1.178) 2.830 1.259 ( 0.000 2.573 -1.178) 2.830 1.379 ( 0.000 -0.974 0.314) 1.024 1.379 ( 0.000 0.974 0.314) 1.024 1.443 ( 0.000 -1.121 -2.156) 2.430 1.443 ( 0.000 1.121 -2.156) 2.430 1.615 ( 0.000 -8.243 7.479) 11.130 1.615 ( 0.000 8.243 7.479) 11.130 1.792 ( 0.000 -1.734 8.690) 8.861 1.792 ( 0.000 1.734 8.690) 8.861 1.946 ( 0.000 -1.981 13.356) 13.502 1.946 ( 0.000 1.981 13.356) 13.502 1.981 ( 0.000 -2.167 4.741) 5.213 1.981 ( 0.000 2.167 4.741) 5.213 2.064 ( 0.000 -3.775 0.611) 3.824 2.064 ( 0.000 3.775 0.611) 3.824 2.122 ( 0.000 -1.940 1.890) 2.709 2.122 ( 0.000 1.940 1.890) 2.709 2.527 ( 0.000 -0.750 2.337) 2.455 2.527 ( 0.000 0.750 2.337) 2.455 2.591 ( 0.000 -0.487 -5.965) 5.984 2.591 ( 0.000 0.487 -5.965) 5.984 2.691 ( 0.000 -1.815 -5.088) 5.402 2.691 ( 0.000 1.815 -5.088) 5.402 3.058 ( 0.000 -1.795 -0.645) 1.907 3.058 ( 0.000 1.795 -0.645) 1.907 3.091 ( 0.000 -3.047 -4.246) 5.226 3.091 ( 0.000 3.047 -4.246) 5.226 3.188 ( 0.000 -1.185 -4.040) 4.210 3.188 ( 0.000 1.185 -4.040) 4.210 3.347 ( 0.000 -2.712 -5.344) 5.993 3.347 ( 0.000 2.712 -5.344) 5.993 3.452 ( 0.000 -4.487 0.724) 4.545 3.452 ( 0.000 4.487 0.724) 4.545 3.473 ( 0.000 -9.297 -2.622) 9.659 3.473 ( 0.000 9.297 -2.622) 9.659 3.729 ( 0.000 -0.075 0.125) 0.145 3.729 ( 0.000 0.075 0.125) 0.145 3.929 ( 0.000 -1.150 -2.383) 2.646 3.929 ( 0.000 1.150 -2.383) 2.646 4.834 ( 0.000 -3.897 3.995) 5.581 4.834 ( 0.000 3.897 3.995) 5.581 5.018 ( 0.000 -0.778 4.746) 4.809 5.018 ( 0.000 0.778 4.746) 4.809 5.145 ( 0.000 -0.208 -1.073) 1.093 5.145 ( 0.000 0.208 -1.073) 1.093 5.421 ( 0.000 -0.949 9.772) 9.819 5.421 ( 0.000 0.949 9.772) 9.819 5.629 ( 0.000 -3.920 -10.157) 10.887 5.629 ( 0.000 3.920 -10.157) 10.887 5.803 ( 0.000 -18.407 -0.613) 18.418 5.803 ( 0.000 18.407 -0.613) 18.418 5.928 ( 0.000 -9.997 11.916) 15.554 5.928 ( 0.000 9.997 11.916) 15.554 6.309 ( 0.000 -15.611 18.030) 23.849 6.309 ( 0.000 15.611 18.030) 23.849 7.358 ( 0.000 -7.922 -17.185) 18.923 7.358 ( 0.000 7.922 -17.185) 18.923 7.996 ( 0.000 -7.117 -19.230) 20.504 7.996 ( 0.000 7.117 -19.230) 20.504 8.230 ( 0.000 -6.378 10.051) 11.903 8.230 ( 0.000 6.378 10.051) 11.903 8.704 ( 0.000 -1.147 -3.456) 3.641 8.704 ( 0.000 1.147 -3.456) 3.641 ======================= Grid point 86 (34/48) ======================= q-point: ( 0.14 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 5.263 -0.504 4.691) 7.068 0.670 ( 5.263 0.504 4.691) 7.068 0.875 ( 2.346 -7.871 6.058) 10.206 0.875 ( 2.346 7.871 6.058) 10.206 0.973 ( 3.802 -1.241 0.566) 4.039 0.973 ( 3.802 1.241 0.566) 4.039 1.151 ( 2.788 -6.281 5.139) 8.581 1.151 ( 2.788 6.281 5.139) 8.581 1.254 ( -0.570 -2.062 -0.540) 2.207 1.254 ( -0.570 2.062 -0.540) 2.207 1.385 ( 0.538 -1.204 3.441) 3.685 1.385 ( 0.538 1.204 3.441) 3.685 1.599 ( 13.321 -0.948 -2.809) 13.646 1.599 ( 13.321 0.948 -2.809) 13.646 1.681 ( 7.081 -5.415 4.058) 9.794 1.681 ( 7.081 5.415 4.058) 9.794 1.821 ( 2.253 -1.655 8.569) 9.013 1.821 ( 2.253 1.655 8.569) 9.013 1.946 ( -1.001 -3.152 8.260) 8.897 1.946 ( -1.001 3.152 8.260) 8.897 1.984 ( 1.462 -2.563 8.602) 9.094 1.984 ( 1.462 2.563 8.602) 9.094 2.050 ( -0.990 -5.062 0.656) 5.199 2.050 ( -0.990 5.062 0.656) 5.199 2.131 ( 0.897 -3.243 2.722) 4.328 2.131 ( 0.897 3.243 2.722) 4.328 2.484 ( -3.739 -1.176 0.608) 3.966 2.484 ( -3.739 1.176 0.608) 3.966 2.569 ( -1.475 -1.560 -5.006) 5.447 2.569 ( -1.475 1.560 -5.006) 5.447 2.669 ( -2.111 -2.309 -5.101) 5.984 2.669 ( -2.111 2.309 -5.101) 5.984 3.049 ( -0.643 -2.667 -0.799) 2.858 3.049 ( -0.643 2.667 -0.799) 2.858 3.103 ( 0.597 -3.754 -3.768) 5.353 3.103 ( 0.597 3.754 -3.768) 5.353 3.176 ( -1.057 -1.939 -4.120) 4.674 3.176 ( -1.057 1.939 -4.120) 4.674 3.318 ( -2.371 -2.365 -5.663) 6.579 3.318 ( -2.371 2.365 -5.663) 6.579 3.433 ( -1.461 -5.586 0.863) 5.838 3.433 ( -1.461 5.586 0.863) 5.838 3.480 ( -0.070 -7.642 -2.755) 8.124 3.480 ( -0.070 7.642 -2.755) 8.124 3.700 ( -2.571 -0.629 -0.686) 2.734 3.700 ( -2.571 0.629 -0.686) 2.734 3.847 ( -7.060 -1.567 -1.926) 7.484 3.847 ( -7.060 1.567 -1.926) 7.484 4.875 ( 2.571 -3.099 3.113) 5.089 4.875 ( 2.571 3.099 3.113) 5.089 5.011 ( -0.714 -1.254 5.047) 5.249 5.011 ( -0.714 1.254 5.047) 5.249 5.160 ( 1.325 -3.775 -3.519) 5.328 5.160 ( 1.325 3.775 -3.519) 5.328 5.309 ( -5.826 -1.990 2.075) 6.497 5.309 ( -5.826 1.990 2.075) 6.497 5.677 ( 1.535 -6.241 -2.662) 6.957 5.677 ( 1.535 6.241 -2.662) 6.957 5.754 ( -1.972 -7.352 2.858) 8.131 5.754 ( -1.972 7.352 2.858) 8.131 6.023 ( 3.987 -9.383 7.165) 12.461 6.023 ( 3.987 9.383 7.165) 12.461 6.300 ( 0.942 -9.405 8.568) 12.757 6.300 ( 0.942 9.405 8.568) 12.757 7.459 ( 8.087 -4.163 -13.087) 15.938 7.459 ( 8.087 4.163 -13.087) 15.938 7.955 ( -3.128 -7.387 -15.152) 17.145 7.955 ( -3.128 7.387 -15.152) 17.145 8.153 ( -6.782 -3.791 10.286) 12.891 8.153 ( -6.782 3.791 10.286) 12.891 8.655 ( -4.466 -1.593 -3.363) 5.813 8.655 ( -4.466 1.593 -3.363) 5.813 ======================= Grid point 88 (35/48) ======================= q-point: ( 0.29 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 5.905 -0.931 2.823) 6.611 0.796 ( 5.905 0.931 2.823) 6.611 0.925 ( 2.290 -5.533 1.948) 6.298 0.925 ( 2.290 5.533 1.948) 6.298 1.010 ( 0.646 -0.267 1.056) 1.266 1.010 ( 0.646 0.267 1.056) 1.266 1.192 ( -3.511 -0.912 1.119) 3.796 1.192 ( -3.511 0.912 1.119) 3.796 1.264 ( 5.441 -4.280 7.651) 10.318 1.264 ( 5.441 4.280 7.651) 10.318 1.426 ( 3.912 -0.528 7.008) 8.043 1.426 ( 3.912 0.528 7.008) 8.043 1.815 ( -0.042 -0.944 11.661) 11.699 1.815 ( -0.042 0.944 11.661) 11.699 1.856 ( 1.226 -0.504 -0.465) 1.405 1.856 ( 1.226 0.504 -0.465) 1.405 1.886 ( 3.195 -3.149 0.552) 4.520 1.886 ( 3.195 3.149 0.552) 4.520 1.932 ( 3.525 -5.399 -0.715) 6.487 1.932 ( 3.525 5.399 -0.715) 6.487 2.041 ( 8.062 -1.857 3.236) 8.884 2.041 ( 8.062 1.857 3.236) 8.884 2.106 ( 7.698 -1.636 2.537) 8.269 2.106 ( 7.698 1.636 2.537) 8.269 2.176 ( 4.358 -5.783 5.781) 9.265 2.176 ( 4.358 5.783 5.781) 9.265 2.415 ( -0.896 -1.012 -1.248) 1.840 2.415 ( -0.896 1.012 -1.248) 1.840 2.543 ( -0.902 -2.357 -6.678) 7.139 2.543 ( -0.902 2.357 -6.678) 7.139 2.619 ( -1.480 -1.119 -3.255) 3.747 2.619 ( -1.480 1.119 -3.255) 3.747 3.024 ( -2.904 -3.011 -2.241) 4.745 3.024 ( -2.904 3.011 -2.241) 4.745 3.095 ( -1.528 -5.005 -1.424) 5.424 3.095 ( -1.528 5.005 -1.424) 5.424 3.138 ( -2.539 -2.803 -4.998) 6.268 3.138 ( -2.539 2.803 -4.998) 6.268 3.249 ( -4.401 -2.010 -4.766) 6.791 3.249 ( -4.401 2.010 -4.766) 6.791 3.405 ( -0.692 -4.414 0.183) 4.471 3.405 ( -0.692 4.414 0.183) 4.471 3.454 ( -2.379 -7.429 -3.146) 8.411 3.454 ( -2.379 7.429 -3.146) 8.411 3.629 ( -3.826 -1.250 -0.235) 4.032 3.629 ( -3.826 1.250 -0.235) 4.032 3.687 ( -6.514 -1.640 -1.267) 6.836 3.687 ( -6.514 1.640 -1.267) 6.836 4.875 ( -1.741 -0.787 2.723) 3.326 4.875 ( -1.741 0.787 2.723) 3.326 5.005 ( -1.293 -1.353 3.573) 4.033 5.005 ( -1.293 1.353 3.573) 4.033 5.190 ( 2.156 -2.227 -7.403) 8.026 5.190 ( 2.156 2.227 -7.403) 8.026 5.267 ( 1.345 -2.710 -4.760) 5.641 5.267 ( 1.345 2.710 -4.760) 5.641 5.652 ( -2.144 -2.287 2.621) 4.086 5.652 ( -2.144 2.287 2.621) 4.086 5.761 ( 0.580 -6.246 0.085) 6.273 5.761 ( 0.580 6.246 0.085) 6.273 6.045 ( 1.055 -13.863 2.343) 14.099 6.045 ( 1.055 13.863 2.343) 14.099 6.360 ( 2.347 -13.832 -5.805) 15.183 6.360 ( 2.347 13.832 -5.805) 15.183 7.599 ( 3.005 -8.577 -4.018) 9.937 7.599 ( 3.005 8.577 -4.018) 9.937 7.920 ( -2.089 -8.050 2.511) 8.687 7.920 ( -2.089 8.050 2.511) 8.687 7.999 ( -2.851 -5.835 0.812) 6.545 7.999 ( -2.851 5.835 0.812) 6.545 8.527 ( -7.440 -2.070 -3.670) 8.550 8.527 ( -7.440 2.070 -3.670) 8.550 ======================= Grid point 90 (36/48) ======================= q-point: ( 0.43 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 4.033 -2.878 2.725) 5.654 0.895 ( 4.033 2.878 2.725) 5.654 0.976 ( -1.202 -2.631 3.578) 4.601 0.976 ( -1.202 2.631 3.578) 4.601 1.009 ( 2.054 -2.060 0.581) 2.967 1.009 ( 2.054 2.060 0.581) 2.967 1.089 ( -4.565 -1.552 2.399) 5.385 1.089 ( -4.565 1.552 2.399) 5.385 1.433 ( 9.848 -1.044 5.034) 11.109 1.433 ( 9.848 1.044 5.034) 11.109 1.546 ( 5.670 -1.518 7.280) 9.351 1.546 ( 5.670 1.518 7.280) 9.351 1.692 ( -7.967 -2.553 5.974) 10.280 1.692 ( -7.967 2.553 5.974) 10.280 1.750 ( -6.821 -3.481 8.719) 11.605 1.750 ( -6.821 3.481 8.719) 11.605 1.942 ( 1.237 -1.191 2.258) 2.837 1.942 ( 1.237 1.191 2.258) 2.837 1.957 ( -0.299 -4.237 0.498) 4.277 1.957 ( -0.299 4.237 0.498) 4.277 2.179 ( 3.797 -2.527 -2.044) 4.998 2.179 ( 3.797 2.527 -2.044) 4.998 2.229 ( -0.400 -4.010 0.006) 4.030 2.229 ( -0.400 4.010 0.006) 4.030 2.358 ( 9.401 -1.457 -1.407) 9.617 2.358 ( 9.401 1.457 -1.407) 9.617 2.456 ( -0.975 -1.803 -6.868) 7.168 2.456 ( -0.975 1.803 -6.868) 7.168 2.608 ( 10.919 -2.796 -3.754) 11.880 2.608 ( 10.919 2.796 -3.754) 11.880 2.691 ( 10.188 -3.061 1.412) 10.731 2.691 ( 10.188 3.061 1.412) 10.731 2.871 ( -11.244 -0.312 -2.794) 11.590 2.871 ( -11.244 0.312 -2.794) 11.590 2.961 ( -11.682 -3.390 0.005) 12.164 2.961 ( -11.682 3.390 0.005) 12.164 3.128 ( 1.129 -1.285 -3.851) 4.214 3.128 ( 1.129 1.285 -3.851) 4.214 3.163 ( -2.490 -2.763 -5.542) 6.674 3.163 ( -2.490 2.763 -5.542) 6.674 3.399 ( -0.240 -1.408 -0.248) 1.450 3.399 ( -0.240 1.408 -0.248) 1.450 3.407 ( -1.285 -4.425 -1.805) 4.948 3.407 ( -1.285 4.425 -1.805) 4.948 3.572 ( -0.807 -0.792 0.754) 1.359 3.572 ( -0.807 0.792 0.754) 1.359 3.594 ( -2.658 -0.925 -0.787) 2.923 3.594 ( -2.658 0.925 -0.787) 2.923 4.867 ( 1.518 -0.240 1.097) 1.888 4.867 ( 1.518 0.240 1.097) 1.888 4.934 ( -4.243 -0.538 1.292) 4.468 4.934 ( -4.243 0.538 1.292) 4.468 5.255 ( 3.084 -3.421 -8.811) 9.942 5.255 ( 3.084 3.421 -8.811) 9.942 5.293 ( -0.071 -3.443 -8.359) 9.041 5.293 ( -0.071 3.443 -8.359) 9.041 5.642 ( 1.827 -8.382 2.621) 8.970 5.642 ( 1.827 8.382 2.621) 8.970 5.716 ( -4.124 -10.561 1.953) 11.505 5.716 ( -4.124 10.561 1.953) 11.505 6.155 ( 8.537 -17.622 -8.675) 21.416 6.155 ( 8.537 17.622 -8.675) 21.416 6.326 ( -5.851 -19.404 -12.342) 23.729 6.326 ( -5.851 19.404 -12.342) 23.729 7.637 ( 3.110 -11.862 8.366) 14.845 7.637 ( 3.110 11.862 8.366) 14.845 7.761 ( -8.091 -5.546 12.646) 16.005 7.761 ( -8.091 5.546 12.646) 16.005 8.141 ( 10.043 -2.587 -6.343) 12.157 8.141 ( 10.043 2.587 -6.343) 12.157 8.349 ( -9.270 -0.946 -4.751) 10.460 8.349 ( -9.270 0.946 -4.751) 10.460 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 0.000 4.443) 4.443 0.748 ( 0.000 0.000 9.084) 9.084 0.790 ( 0.000 0.000 1.785) 1.785 0.912 ( 0.000 0.000 -6.710) 6.710 1.029 ( 0.000 0.000 6.880) 6.880 1.098 ( 0.000 0.000 9.523) 9.523 1.164 ( 0.000 0.000 4.964) 4.964 1.192 ( 0.000 0.000 -5.464) 5.464 1.212 ( 0.000 0.000 -3.498) 3.498 1.296 ( 0.000 0.000 -6.624) 6.624 1.332 ( 0.000 0.000 0.776) 0.776 1.344 ( 0.000 0.000 -2.229) 2.229 1.364 ( 0.000 0.000 3.717) 3.717 1.409 ( 0.000 0.000 1.491) 1.491 1.453 ( 0.000 0.000 -3.561) 3.561 1.473 ( 0.000 0.000 -3.472) 3.472 1.935 ( 0.000 0.000 4.559) 4.559 1.995 ( 0.000 0.000 -1.279) 1.279 2.026 ( 0.000 0.000 8.350) 8.350 2.124 ( 0.000 0.000 -1.016) 1.016 2.132 ( 0.000 0.000 23.209) 23.209 2.154 ( 0.000 0.000 4.678) 4.678 2.173 ( 0.000 0.000 0.286) 0.286 2.203 ( 0.000 0.000 3.392) 3.392 2.234 ( 0.000 0.000 2.592) 2.592 2.343 ( 0.000 0.000 3.641) 3.641 2.434 ( 0.000 0.000 -3.978) 3.978 2.494 ( 0.000 0.000 -6.940) 6.940 2.628 ( 0.000 0.000 0.188) 0.188 2.646 ( 0.000 0.000 -8.001) 8.001 2.692 ( 0.000 0.000 0.502) 0.502 2.713 ( 0.000 0.000 -3.240) 3.240 2.862 ( 0.000 0.000 5.989) 5.989 2.921 ( 0.000 0.000 -2.255) 2.255 2.933 ( 0.000 0.000 -0.339) 0.339 2.987 ( 0.000 0.000 -8.316) 8.316 3.091 ( 0.000 0.000 -2.394) 2.394 3.092 ( 0.000 0.000 -5.121) 5.121 3.241 ( 0.000 0.000 -0.677) 0.677 3.262 ( 0.000 0.000 0.622) 0.622 3.292 ( 0.000 0.000 -6.314) 6.314 3.295 ( 0.000 0.000 -2.097) 2.097 3.576 ( 0.000 0.000 5.523) 5.523 3.661 ( 0.000 0.000 -2.721) 2.721 3.754 ( 0.000 0.000 3.682) 3.682 3.828 ( 0.000 0.000 0.980) 0.980 3.847 ( 0.000 0.000 -4.850) 4.850 3.850 ( 0.000 0.000 -1.158) 1.158 4.846 ( 0.000 0.000 4.725) 4.725 4.927 ( 0.000 0.000 -3.086) 3.086 5.089 ( 0.000 0.000 4.173) 4.173 5.105 ( 0.000 0.000 4.619) 4.619 5.198 ( 0.000 0.000 0.426) 0.426 5.222 ( 0.000 0.000 3.916) 3.916 5.289 ( 0.000 0.000 -1.565) 1.565 5.327 ( 0.000 0.000 -6.421) 6.421 5.455 ( 0.000 0.000 -0.443) 0.443 5.501 ( 0.000 0.000 -8.433) 8.433 5.775 ( 0.000 0.000 17.803) 17.803 6.040 ( 0.000 0.000 -3.666) 3.666 6.206 ( 0.000 0.000 27.669) 27.669 6.519 ( 0.000 0.000 -1.394) 1.394 6.568 ( 0.000 0.000 -8.144) 8.144 6.690 ( 0.000 0.000 26.910) 26.910 6.782 ( 0.000 0.000 -26.596) 26.596 7.285 ( 0.000 0.000 -28.758) 28.758 7.288 ( 0.000 0.000 22.036) 22.036 7.749 ( 0.000 0.000 -22.179) 22.179 8.330 ( 0.000 0.000 10.040) 10.040 8.524 ( 0.000 0.000 -8.386) 8.386 8.570 ( 0.000 0.000 5.469) 5.469 8.657 ( 0.000 0.000 -2.950) 2.950 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 1.579 0.000 4.331) 4.610 0.794 ( 0.389 0.000 0.362) 0.531 0.808 ( 3.742 0.000 5.729) 6.843 0.919 ( 0.728 0.000 -4.730) 4.786 1.095 ( 4.088 0.000 5.584) 6.921 1.140 ( -1.192 0.000 2.962) 3.193 1.221 ( 4.688 0.000 -0.578) 4.723 1.222 ( 0.923 0.000 -2.070) 2.266 1.242 ( 7.058 0.000 10.100) 12.322 1.376 ( 1.771 0.000 -0.481) 1.835 1.386 ( 3.778 0.000 1.535) 4.078 1.447 ( 9.097 0.000 -4.280) 10.053 1.457 ( 8.556 0.000 -3.507) 9.247 1.458 ( 8.618 0.000 -2.905) 9.095 1.546 ( 10.331 0.000 1.582) 10.452 1.596 ( 11.543 0.000 -2.393) 11.788 1.951 ( 1.332 0.000 4.059) 4.272 1.998 ( -1.917 0.000 8.806) 9.013 2.000 ( 0.504 0.000 -0.718) 0.877 2.067 ( -4.942 0.000 0.449) 4.963 2.079 ( -5.720 0.000 0.271) 5.726 2.123 ( -0.882 0.000 -0.065) 0.885 2.151 ( 2.163 0.000 21.047) 21.158 2.244 ( 1.047 0.000 4.323) 4.448 2.253 ( -2.065 0.000 4.134) 4.621 2.344 ( 0.315 0.000 2.391) 2.411 2.396 ( -3.102 0.000 -4.055) 5.105 2.473 ( -1.965 0.000 -5.689) 6.019 2.590 ( -4.314 0.000 -0.184) 4.318 2.614 ( -1.212 0.000 -0.018) 1.212 2.667 ( -2.383 0.000 -4.675) 5.247 2.695 ( -2.659 0.000 -5.332) 5.959 2.800 ( -2.564 0.000 3.896) 4.665 2.919 ( -0.663 0.000 -7.691) 7.719 2.930 ( -2.081 0.000 -0.461) 2.132 3.033 ( 1.542 0.000 -6.316) 6.501 3.069 ( 0.266 0.000 -2.271) 2.286 3.105 ( 2.415 0.000 -1.220) 2.706 3.254 ( -1.750 0.000 -1.426) 2.258 3.257 ( 0.354 0.000 -1.037) 1.096 3.263 ( 0.515 0.000 1.220) 1.324 3.334 ( 1.390 0.000 -5.410) 5.585 3.557 ( -1.982 0.000 4.791) 5.185 3.628 ( -3.419 0.000 -2.078) 4.001 3.715 ( -2.852 0.000 2.572) 3.841 3.770 ( -5.138 0.000 -1.237) 5.285 3.773 ( -6.559 0.000 -0.090) 6.560 3.793 ( -3.984 0.000 -3.269) 5.153 4.880 ( 2.843 0.000 2.561) 3.827 4.934 ( 0.536 0.000 -2.795) 2.846 5.066 ( -3.270 0.000 5.774) 6.635 5.090 ( -0.333 0.000 4.104) 4.117 5.165 ( -7.646 0.000 -0.825) 7.691 5.167 ( -0.362 0.000 -3.421) 3.440 5.287 ( 1.919 0.000 4.505) 4.896 5.393 ( 2.663 0.000 -5.821) 6.401 5.439 ( -1.203 0.000 1.461) 1.893 5.496 ( -0.310 0.000 -5.731) 5.739 5.691 ( -6.190 0.000 9.978) 11.742 5.820 ( -10.927 0.000 1.868) 11.085 6.267 ( -11.551 0.000 -0.785) 11.578 6.366 ( -9.108 0.000 -7.421) 11.749 6.616 ( 9.501 0.000 14.262) 17.137 6.646 ( 2.719 0.000 28.687) 28.816 6.972 ( 9.877 0.000 -19.543) 21.897 7.240 ( -1.550 0.000 -27.168) 27.212 7.490 ( 14.641 0.000 13.671) 20.031 7.817 ( 5.567 0.000 -17.044) 17.930 8.299 ( -2.780 0.000 8.860) 9.286 8.403 ( -9.179 0.000 1.633) 9.323 8.561 ( -2.728 0.000 -3.427) 4.380 8.576 ( -7.290 0.000 -2.360) 7.663 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 5.051 0.000 1.104) 5.170 0.819 ( 2.441 0.000 0.744) 2.551 0.903 ( 5.377 0.000 2.660) 5.999 0.954 ( 2.848 0.000 -2.245) 3.626 1.107 ( -2.048 0.000 2.226) 3.025 1.115 ( -1.957 0.000 1.622) 2.542 1.231 ( -1.694 0.000 1.925) 2.564 1.248 ( -0.927 0.000 -0.250) 0.960 1.411 ( 6.592 0.000 8.760) 10.963 1.442 ( 5.924 0.000 3.790) 7.033 1.506 ( 7.203 0.000 0.172) 7.205 1.543 ( 5.167 0.000 -1.822) 5.479 1.675 ( 8.826 0.000 0.478) 8.839 1.755 ( 9.534 0.000 -5.777) 11.148 1.817 ( 12.605 0.000 3.793) 13.163 1.838 ( 3.948 0.000 0.703) 4.010 1.915 ( -3.907 0.000 5.986) 7.148 1.951 ( -5.724 0.000 1.392) 5.891 2.010 ( 4.355 0.000 -2.379) 4.962 2.017 ( 1.038 0.000 -2.895) 3.075 2.035 ( 0.961 0.000 5.388) 5.473 2.129 ( 2.905 0.000 -1.885) 3.463 2.146 ( -3.668 0.000 2.516) 4.448 2.201 ( -4.741 0.000 -1.305) 4.917 2.254 ( 8.837 0.000 16.236) 18.485 2.319 ( -3.795 0.000 0.117) 3.797 2.339 ( -0.902 0.000 0.708) 1.147 2.431 ( 0.105 0.000 -0.765) 0.772 2.540 ( -7.265 0.000 -1.280) 7.377 2.556 ( -3.306 0.000 -1.604) 3.674 2.588 ( 0.694 0.000 -2.894) 2.976 2.637 ( 0.571 0.000 -1.261) 1.384 2.791 ( 0.945 0.000 -1.291) 1.600 2.868 ( -2.545 0.000 -0.591) 2.613 2.898 ( -1.839 0.000 -10.714) 10.871 3.016 ( -0.346 0.000 -11.284) 11.290 3.138 ( -3.804 0.000 3.410) 5.109 3.163 ( 5.858 0.000 2.516) 6.376 3.210 ( -5.432 0.000 -1.122) 5.547 3.212 ( 0.011 0.000 -0.479) 0.480 3.264 ( -1.362 0.000 0.533) 1.462 3.325 ( -3.614 0.000 -4.313) 5.627 3.487 ( -4.117 0.000 2.448) 4.790 3.515 ( -6.458 0.000 -0.918) 6.523 3.631 ( -3.361 0.000 0.386) 3.384 3.659 ( -3.936 0.000 -2.005) 4.417 3.693 ( 0.194 0.000 1.817) 1.827 3.723 ( -2.387 0.000 -1.276) 2.707 4.943 ( 2.732 0.000 -1.927) 3.343 4.947 ( 0.576 0.000 -1.839) 1.927 4.998 ( -6.516 0.000 2.423) 6.952 5.001 ( -2.582 0.000 1.866) 3.186 5.077 ( -1.353 0.000 1.325) 1.893 5.147 ( -2.061 0.000 -5.095) 5.497 5.209 ( -8.400 0.000 9.881) 12.969 5.409 ( -2.239 0.000 -4.056) 4.633 5.461 ( 2.915 0.000 -1.542) 3.297 5.492 ( -0.185 0.000 -2.266) 2.273 5.593 ( -2.746 0.000 -1.853) 3.313 5.598 ( -10.278 0.000 -8.567) 13.380 6.054 ( -4.023 0.000 7.467) 8.482 6.235 ( -1.721 0.000 -9.483) 9.638 6.490 ( -8.459 0.000 20.311) 22.002 6.909 ( -11.928 0.000 -20.459) 23.683 7.052 ( 20.731 0.000 17.944) 27.418 7.435 ( 15.847 0.000 -17.242) 23.418 7.796 ( 13.189 0.000 6.308) 14.620 7.947 ( 6.116 0.000 -7.870) 9.967 8.168 ( -12.548 0.000 7.177) 14.455 8.222 ( -4.380 0.000 4.397) 6.206 8.375 ( -10.989 0.000 -1.168) 11.051 8.455 ( -6.885 0.000 -5.770) 8.983 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 5.713 0.000 2.672) 6.307 0.937 ( 6.035 0.000 -0.209) 6.038 1.027 ( 3.915 0.000 1.106) 4.068 1.033 ( -4.680 0.000 1.916) 5.057 1.045 ( 4.746 0.000 -0.132) 4.748 1.051 ( -1.360 0.000 0.758) 1.557 1.159 ( -4.957 0.000 1.382) 5.146 1.169 ( -5.633 0.000 0.059) 5.634 1.556 ( 7.968 0.000 7.041) 10.633 1.595 ( 7.418 0.000 4.080) 8.466 1.662 ( 5.167 0.000 0.329) 5.178 1.666 ( 7.049 0.000 0.745) 7.088 1.749 ( -6.946 0.000 4.563) 8.310 1.766 ( -4.835 0.000 1.853) 5.178 1.789 ( 1.845 0.000 2.297) 2.946 1.809 ( -5.353 0.000 6.112) 8.125 1.816 ( -5.684 0.000 -0.748) 5.733 1.885 ( -6.822 0.000 2.039) 7.121 2.000 ( 2.430 0.000 -8.136) 8.491 2.034 ( -0.714 0.000 -11.065) 11.088 2.133 ( 3.791 0.000 4.137) 5.611 2.198 ( 3.593 0.000 2.899) 4.617 2.212 ( 6.591 0.000 -1.794) 6.831 2.239 ( -3.203 0.000 7.957) 8.578 2.263 ( 3.971 0.000 -3.794) 5.492 2.299 ( -1.829 0.000 2.110) 2.792 2.363 ( -4.949 0.000 -0.955) 5.040 2.368 ( -6.246 0.000 -5.036) 8.024 2.575 ( 15.139 0.000 3.929) 15.640 2.607 ( 10.397 0.000 -0.335) 10.403 2.724 ( 6.465 0.000 -1.638) 6.669 2.729 ( 8.711 0.000 0.465) 8.724 2.795 ( -1.553 0.000 -3.024) 3.400 2.823 ( -4.433 0.000 -7.904) 9.062 2.859 ( 3.232 0.000 2.175) 3.895 2.953 ( -10.808 0.000 2.926) 11.197 2.994 ( -9.334 0.000 -2.033) 9.553 3.056 ( 0.593 0.000 -11.675) 11.690 3.068 ( -13.613 0.000 2.099) 13.774 3.161 ( -7.273 0.000 -6.704) 9.891 3.310 ( 6.535 0.000 2.337) 6.940 3.324 ( 4.250 0.000 0.554) 4.286 3.412 ( -3.643 0.000 1.805) 4.065 3.415 ( -3.458 0.000 1.164) 3.648 3.625 ( 0.893 0.000 0.368) 0.965 3.645 ( 3.170 0.000 -0.688) 3.244 3.676 ( -2.684 0.000 1.660) 3.156 3.699 ( -0.908 0.000 0.502) 1.038 4.913 ( -0.774 0.000 2.609) 2.721 4.941 ( -1.953 0.000 2.350) 3.055 4.964 ( 0.352 0.000 0.108) 0.368 5.006 ( 2.907 0.000 -3.147) 4.284 5.037 ( -6.176 0.000 2.807) 6.784 5.083 ( -3.756 0.000 -4.429) 5.807 5.088 ( 3.812 0.000 -5.409) 6.618 5.245 ( -10.333 0.000 -8.299) 13.253 5.482 ( -0.540 0.000 -2.904) 2.954 5.487 ( -1.142 0.000 -0.494) 1.245 5.513 ( 1.902 0.000 -4.614) 4.991 5.550 ( -1.732 0.000 -4.659) 4.971 6.106 ( 7.118 0.000 10.328) 12.544 6.293 ( -9.724 0.000 14.864) 17.762 6.329 ( 10.187 0.000 -10.968) 14.969 6.611 ( -15.022 0.000 -15.747) 21.763 7.471 ( 18.699 0.000 15.287) 24.152 7.773 ( 15.458 0.000 -12.135) 19.652 7.832 ( -14.627 0.000 12.004) 18.922 8.058 ( -0.654 0.000 1.933) 2.041 8.077 ( -6.104 0.000 -10.885) 12.479 8.084 ( 9.559 0.000 -0.034) 9.559 8.173 ( -6.110 0.000 5.547) 8.253 8.286 ( -8.934 0.000 -4.191) 9.868 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 -0.249 5.708) 5.713 0.750 ( 0.000 -0.072 8.156) 8.156 0.816 ( 0.000 2.260 -1.043) 2.489 0.901 ( 0.000 -1.224 -5.956) 6.081 1.023 ( 0.000 -0.516 7.049) 7.068 1.094 ( 0.000 -4.748 4.589) 6.603 1.134 ( 0.000 2.235 8.544) 8.831 1.169 ( 0.000 -1.338 -3.156) 3.428 1.179 ( 0.000 -1.290 -6.248) 6.380 1.298 ( 0.000 1.671 -6.486) 6.698 1.304 ( 0.000 -3.220 2.822) 4.282 1.355 ( 0.000 0.657 -1.174) 1.345 1.434 ( 0.000 2.267 1.907) 2.962 1.450 ( 0.000 4.915 5.522) 7.393 1.524 ( 0.000 5.476 -4.692) 7.211 1.560 ( 0.000 7.700 -4.231) 8.786 1.928 ( 0.000 -0.305 4.348) 4.359 1.989 ( 0.000 -0.186 -2.040) 2.049 2.016 ( 0.000 -1.497 7.033) 7.191 2.050 ( 0.000 -3.986 6.571) 7.685 2.148 ( 0.000 -0.587 3.254) 3.306 2.170 ( 0.000 -0.436 1.743) 1.797 2.176 ( 0.000 -2.626 2.415) 3.568 2.201 ( 0.000 4.070 14.273) 14.842 2.203 ( 0.000 -2.419 2.016) 3.149 2.341 ( 0.000 -0.971 10.073) 10.119 2.452 ( 0.000 1.205 -3.405) 3.612 2.485 ( 0.000 -0.812 -5.966) 6.021 2.583 ( 0.000 -4.878 2.356) 5.417 2.602 ( 0.000 -2.460 -2.263) 3.343 2.627 ( 0.000 -1.407 -3.166) 3.464 2.688 ( 0.000 -5.188 -3.492) 6.254 2.867 ( 0.000 4.124 0.356) 4.139 2.943 ( 0.000 1.916 -4.998) 5.352 2.976 ( 0.000 -1.218 -7.525) 7.623 3.010 ( 0.000 -0.521 -8.428) 8.444 3.116 ( 0.000 2.355 -0.415) 2.391 3.133 ( 0.000 7.341 -1.139) 7.429 3.231 ( 0.000 -2.706 2.045) 3.392 3.287 ( 0.000 5.125 0.584) 5.159 3.289 ( 0.000 -1.256 -2.983) 3.236 3.351 ( 0.000 5.190 -4.573) 6.917 3.536 ( 0.000 -3.927 3.866) 5.510 3.606 ( 0.000 -6.228 -2.856) 6.852 3.762 ( 0.000 0.772 3.817) 3.894 3.803 ( 0.000 -1.638 2.809) 3.251 3.854 ( 0.000 0.627 -4.652) 4.694 3.859 ( 0.000 0.535 -2.471) 2.528 4.869 ( 0.000 2.440 4.780) 5.366 4.954 ( 0.000 2.714 -3.322) 4.290 5.010 ( 0.000 -4.650 5.019) 6.842 5.088 ( 0.000 -4.214 -2.605) 4.954 5.190 ( 0.000 1.597 7.691) 7.855 5.218 ( 0.000 -0.372 4.945) 4.959 5.352 ( 0.000 2.178 -7.969) 8.261 5.390 ( 0.000 3.969 -10.096) 10.848 5.511 ( 0.000 5.690 2.053) 6.049 5.540 ( 0.000 7.123 -2.330) 7.494 5.741 ( 0.000 -3.631 15.504) 15.924 5.995 ( 0.000 -7.749 -8.305) 11.358 6.209 ( 0.000 0.634 25.462) 25.470 6.322 ( 0.000 -7.244 13.164) 15.025 6.536 ( 0.000 -3.922 0.874) 4.018 6.709 ( 0.000 -7.140 -17.837) 19.213 6.913 ( 0.000 14.987 8.083) 17.028 7.262 ( 0.000 -3.341 14.581) 14.959 7.371 ( 0.000 7.965 -26.485) 27.657 7.687 ( 0.000 -6.328 -22.495) 23.368 8.361 ( 0.000 3.224 10.272) 10.766 8.528 ( 0.000 -4.050 7.076) 8.153 8.550 ( 0.000 2.510 -7.864) 8.255 8.646 ( 0.000 -1.443 -4.370) 4.602 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.216 1.136 4.541) 5.178 0.789 ( 2.860 -0.341 5.194) 5.939 0.829 ( 1.319 2.111 -0.346) 2.513 0.912 ( 0.856 -0.867 -4.926) 5.074 1.064 ( 2.979 -2.015 5.815) 6.837 1.102 ( 0.467 -4.040 3.649) 5.464 1.178 ( 1.172 -1.878 -2.564) 3.387 1.196 ( 1.750 -2.075 -4.254) 5.046 1.257 ( 8.131 2.063 9.706) 12.829 1.385 ( 5.048 -0.457 2.928) 5.853 1.419 ( 6.544 1.060 -1.629) 6.827 1.438 ( 6.206 0.932 1.310) 6.411 1.499 ( 8.915 4.374 0.192) 9.933 1.556 ( 11.046 2.079 -0.090) 11.240 1.583 ( 5.349 5.642 -4.327) 8.898 1.620 ( 8.018 4.158 -2.893) 9.484 1.937 ( 0.951 -1.178 3.648) 3.950 1.978 ( -1.033 -0.656 1.174) 1.696 1.998 ( -1.626 -0.596 3.544) 3.944 2.041 ( -0.734 -3.937 3.620) 5.399 2.092 ( -3.147 1.638 2.796) 4.517 2.109 ( -3.012 1.207 2.595) 4.155 2.191 ( 1.004 -1.174 6.608) 6.786 2.226 ( -0.407 -2.834 2.549) 3.833 2.230 ( 1.253 2.066 10.937) 11.201 2.347 ( 0.562 -0.176 6.374) 6.401 2.404 ( -4.063 0.682 -3.893) 5.668 2.457 ( -2.566 -1.727 -4.107) 5.142 2.536 ( -3.575 -3.621 2.560) 5.696 2.573 ( -2.780 -4.072 -1.703) 5.216 2.622 ( -1.058 -2.005 -2.691) 3.519 2.657 ( -2.278 -3.166 -3.473) 5.223 2.868 ( 0.167 5.283 -1.077) 5.394 2.934 ( -1.173 2.366 -4.461) 5.184 2.967 ( -0.869 0.332 -7.433) 7.491 3.038 ( 0.401 -1.332 -8.898) 9.006 3.104 ( 0.139 2.281 -0.017) 2.285 3.119 ( 0.469 4.969 -1.030) 5.096 3.220 ( -0.909 -3.012 1.968) 3.711 3.269 ( -1.180 -0.708 -2.303) 2.683 3.294 ( -0.210 4.422 1.243) 4.598 3.364 ( 0.369 3.412 -4.423) 5.598 3.522 ( -1.525 -3.557 3.488) 5.210 3.585 ( -2.242 -5.299 -2.566) 6.300 3.720 ( -3.176 0.433 2.703) 4.193 3.745 ( -4.986 -1.478 1.669) 5.462 3.785 ( -6.360 0.668 -1.764) 6.634 3.793 ( -4.921 0.165 -3.717) 6.169 4.898 ( 2.425 1.910 2.786) 4.158 4.952 ( -0.346 1.632 -1.970) 2.581 5.020 ( 0.673 -2.987 2.856) 4.187 5.077 ( -1.745 -4.235 -1.754) 4.905 5.134 ( -3.355 2.768 5.647) 7.128 5.207 ( -3.190 0.707 1.125) 3.456 5.300 ( -0.925 -1.370 -2.710) 3.175 5.335 ( -5.897 -1.655 -3.036) 6.836 5.545 ( 1.474 6.850 0.100) 7.008 5.570 ( 2.230 8.853 -1.166) 9.204 5.714 ( -1.248 1.112 7.086) 7.281 5.842 ( -9.269 0.861 -0.546) 9.325 6.195 ( -5.495 -5.371 5.770) 9.609 6.359 ( -10.044 0.356 -1.923) 10.233 6.460 ( 4.568 -13.459 10.208) 17.499 6.544 ( -5.806 -7.521 6.337) 11.420 7.122 ( 11.740 11.785 -4.780) 17.308 7.341 ( 4.460 7.233 -12.711) 15.290 7.480 ( 11.938 -0.348 1.159) 11.999 7.749 ( 5.274 -6.838 -16.997) 19.064 8.319 ( -3.811 2.286 9.809) 10.769 8.413 ( -8.213 0.034 5.406) 9.833 8.534 ( -3.999 -0.935 -4.639) 6.195 8.580 ( -5.477 -0.651 -4.915) 7.388 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 4.439 1.477 1.802) 5.013 0.842 ( 2.869 2.074 0.704) 3.610 0.896 ( 4.901 -0.613 1.898) 5.291 0.944 ( 2.552 -1.122 -2.491) 3.738 1.093 ( -0.670 -0.884 3.094) 3.287 1.104 ( -0.737 -1.183 2.362) 2.742 1.193 ( -0.714 -2.741 -0.266) 2.845 1.209 ( -1.115 -3.196 -1.270) 3.615 1.409 ( 6.436 0.945 9.455) 11.477 1.468 ( 3.728 0.438 4.901) 6.173 1.530 ( 5.969 1.781 2.033) 6.553 1.556 ( 4.781 -0.161 1.389) 4.981 1.721 ( 7.263 4.254 -1.878) 8.624 1.767 ( 7.797 3.022 -3.716) 9.151 1.820 ( 8.962 0.004 0.302) 8.967 1.847 ( 8.012 2.078 -0.493) 8.292 1.917 ( -4.927 0.687 4.397) 6.639 1.988 ( 1.211 1.242 -1.121) 2.065 1.999 ( 5.598 -1.439 1.448) 5.959 2.025 ( 1.693 -1.162 -1.163) 2.360 2.052 ( -0.609 1.556 6.360) 6.576 2.111 ( 4.245 0.704 1.401) 4.525 2.146 ( -4.163 0.156 2.726) 4.979 2.192 ( -3.007 -1.529 1.647) 3.754 2.289 ( -2.934 0.105 -1.676) 3.381 2.303 ( 4.207 3.023 11.218) 12.357 2.340 ( -0.345 -0.247 -4.189) 4.211 2.421 ( -0.023 -3.165 -1.941) 3.713 2.471 ( -4.129 -3.691 2.055) 5.907 2.500 ( -2.594 -4.479 -0.147) 5.178 2.587 ( 0.041 -0.114 -2.430) 2.433 2.637 ( 1.440 -0.716 -0.767) 1.782 2.869 ( -0.242 6.244 -2.386) 6.689 2.900 ( -1.783 2.665 -1.975) 3.766 2.923 ( -2.975 2.401 -8.126) 8.981 3.025 ( -0.322 0.246 -9.719) 9.728 3.115 ( -1.895 -1.102 1.988) 2.959 3.150 ( 0.043 -1.431 -0.366) 1.478 3.194 ( -1.909 -2.946 0.034) 3.510 3.211 ( -5.149 -1.364 -1.502) 5.534 3.277 ( -0.622 4.374 2.170) 4.922 3.348 ( -1.090 2.465 -3.720) 4.594 3.466 ( -3.445 -2.274 2.186) 4.671 3.505 ( -5.050 -2.058 -1.672) 5.704 3.634 ( -3.930 -0.537 -0.091) 3.968 3.646 ( -4.745 -0.015 -1.003) 4.850 3.674 ( -1.193 -1.798 1.454) 2.602 3.699 ( -3.194 -1.951 -1.017) 3.878 4.933 ( -1.198 -0.341 1.219) 1.743 4.952 ( 1.773 0.225 -0.417) 1.835 5.001 ( -3.820 0.023 0.966) 3.941 5.033 ( 0.358 1.901 -1.794) 2.638 5.068 ( -2.547 -0.104 3.143) 4.047 5.151 ( -2.691 0.801 -4.656) 5.437 5.166 ( -7.939 -2.682 4.256) 9.399 5.286 ( -2.514 -7.654 -5.721) 9.881 5.559 ( -0.318 7.554 0.557) 7.581 5.607 ( 1.424 9.198 -3.121) 9.817 5.634 ( -5.808 8.696 4.723) 11.474 5.755 ( 0.950 6.833 -6.022) 9.157 6.032 ( -7.314 0.470 3.812) 8.262 6.180 ( -3.917 -5.324 -7.976) 10.358 6.335 ( -8.423 -13.722 14.527) 21.686 6.581 ( -2.166 -20.985 -7.130) 22.269 7.327 ( 10.353 16.024 4.775) 19.666 7.553 ( 14.088 9.913 -12.941) 21.545 7.757 ( 12.636 -4.761 3.419) 13.930 7.880 ( 6.541 -5.953 -7.205) 11.408 8.178 ( -10.382 1.257 8.996) 13.795 8.242 ( -6.339 0.569 8.053) 10.264 8.375 ( -9.973 0.775 -4.770) 11.082 8.447 ( -7.352 -1.066 -6.550) 9.904 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 5.379 1.491 2.764) 6.229 0.949 ( 5.805 1.168 0.148) 5.923 1.012 ( 5.306 -1.456 0.978) 5.589 1.031 ( 5.451 -1.426 -0.833) 5.696 1.038 ( -4.630 0.619 2.810) 5.451 1.055 ( -3.355 0.442 1.050) 3.543 1.134 ( -5.087 -2.319 1.029) 5.685 1.142 ( -4.376 -2.312 0.039) 4.950 1.545 ( 7.326 -0.219 6.717) 9.941 1.580 ( 6.134 -1.164 5.167) 8.105 1.650 ( 3.540 -2.013 0.686) 4.130 1.670 ( 4.773 -1.501 1.272) 5.163 1.745 ( -5.018 2.002 4.194) 6.840 1.757 ( -3.677 2.978 1.936) 5.112 1.810 ( -2.662 1.072 1.226) 3.121 1.862 ( -6.198 0.915 -2.088) 6.604 1.894 ( 0.732 5.767 2.291) 6.248 1.920 ( -3.286 5.216 5.000) 7.938 2.026 ( 0.759 1.653 -4.781) 5.115 2.078 ( -3.090 3.421 -7.266) 8.605 2.107 ( 4.824 -1.485 6.747) 8.426 2.169 ( -0.282 -3.577 6.453) 7.383 2.205 ( 4.314 -3.140 -0.383) 5.350 2.230 ( 4.820 0.992 -2.468) 5.505 2.250 ( 3.958 1.526 -2.395) 4.871 2.324 ( -1.879 0.138 -3.016) 3.556 2.350 ( -5.497 -1.113 -3.133) 6.424 2.372 ( -4.458 0.043 -1.888) 4.841 2.552 ( 14.211 -0.409 2.796) 14.489 2.587 ( 10.973 -0.978 -0.630) 11.035 2.689 ( 6.071 -2.298 -0.708) 6.530 2.749 ( 7.702 -2.429 -3.476) 8.793 2.811 ( -5.607 2.421 -1.099) 6.205 2.842 ( -2.144 3.444 2.345) 4.686 2.898 ( -0.596 2.418 -2.092) 3.252 2.972 ( -6.935 2.357 1.712) 7.522 3.024 ( -9.995 1.423 -2.372) 10.371 3.033 ( -4.876 -1.829 -4.287) 6.745 3.063 ( -4.187 -0.720 -4.898) 6.484 3.112 ( -3.901 -3.810 -4.617) 7.145 3.327 ( 4.262 2.403 2.400) 5.449 3.366 ( 1.963 3.022 -1.259) 3.818 3.403 ( -2.758 -0.424 1.099) 2.999 3.415 ( -2.852 -0.131 0.089) 2.857 3.598 ( 0.383 -2.369 0.732) 2.509 3.619 ( 1.514 -2.340 -0.421) 2.819 3.640 ( -2.492 -3.251 1.424) 4.337 3.660 ( -1.289 -3.750 0.264) 3.974 4.911 ( 0.155 0.090 3.227) 3.232 4.939 ( -1.169 0.206 4.695) 4.843 4.978 ( -2.142 0.106 2.694) 3.444 5.007 ( -1.039 -0.457 2.201) 2.476 5.029 ( -1.221 0.489 -3.734) 3.959 5.083 ( -1.409 0.877 -7.500) 7.682 5.095 ( 1.020 0.031 -7.354) 7.425 5.188 ( -5.662 -4.732 -9.672) 12.165 5.542 ( -0.368 7.311 3.024) 7.920 5.559 ( -1.375 10.933 5.197) 12.183 5.655 ( 2.483 11.607 -7.018) 13.789 5.726 ( -3.713 14.372 -9.942) 17.866 6.004 ( 4.537 -9.511 9.611) 14.262 6.149 ( -7.604 -13.272 11.690) 19.251 6.226 ( 6.485 -10.943 -10.172) 16.287 6.427 ( -10.315 -16.911 -13.544) 23.996 7.595 ( 14.066 10.945 12.484) 21.760 7.855 ( 13.281 7.321 -10.366) 18.370 7.884 ( -11.330 5.089 10.567) 16.308 7.977 ( 7.934 -7.084 3.997) 11.363 8.069 ( 3.894 -1.174 -2.721) 4.893 8.117 ( -4.604 -2.601 3.767) 6.492 8.147 ( -10.061 1.800 -5.246) 11.488 8.272 ( -8.943 -1.696 -5.588) 10.681 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 -0.882 6.705) 6.763 0.740 ( 0.000 0.882 6.705) 6.763 0.865 ( 0.000 -2.671 -4.662) 5.374 0.865 ( 0.000 2.671 -4.662) 5.374 1.027 ( 0.000 -1.575 7.089) 7.262 1.027 ( 0.000 1.575 7.089) 7.262 1.155 ( 0.000 -0.936 -3.976) 4.084 1.155 ( 0.000 0.936 -3.976) 4.084 1.222 ( 0.000 -4.975 4.401) 6.642 1.222 ( 0.000 4.975 4.401) 6.642 1.338 ( 0.000 -2.132 -4.927) 5.369 1.338 ( 0.000 2.132 -4.927) 5.369 1.486 ( 0.000 -1.563 6.098) 6.296 1.486 ( 0.000 1.563 6.098) 6.296 1.617 ( 0.000 -2.478 -5.112) 5.680 1.617 ( 0.000 2.478 -5.112) 5.680 1.954 ( 0.000 -3.437 5.203) 6.236 1.954 ( 0.000 3.437 5.203) 6.236 2.006 ( 0.000 -1.835 -0.265) 1.854 2.006 ( 0.000 1.835 -0.265) 1.854 2.138 ( 0.000 -0.486 2.966) 3.005 2.138 ( 0.000 0.486 2.966) 3.005 2.171 ( 0.000 -0.876 2.582) 2.727 2.171 ( 0.000 0.876 2.582) 2.727 2.284 ( 0.000 -4.566 15.439) 16.100 2.284 ( 0.000 4.566 15.439) 16.100 2.469 ( 0.000 -0.860 -3.259) 3.371 2.469 ( 0.000 0.860 -3.259) 3.371 2.561 ( 0.000 -1.431 -0.926) 1.704 2.561 ( 0.000 1.431 -0.926) 1.704 2.620 ( 0.000 -1.420 -2.740) 3.086 2.620 ( 0.000 1.420 -2.740) 3.086 2.938 ( 0.000 -2.958 -5.472) 6.221 2.938 ( 0.000 2.958 -5.472) 6.221 2.980 ( 0.000 -1.906 -7.736) 7.968 2.980 ( 0.000 1.906 -7.736) 7.968 3.172 ( 0.000 -3.454 2.800) 4.446 3.172 ( 0.000 3.454 2.800) 4.446 3.241 ( 0.000 -3.892 -3.940) 5.538 3.241 ( 0.000 3.892 -3.940) 5.538 3.440 ( 0.000 -9.096 -0.251) 9.099 3.440 ( 0.000 9.096 -0.251) 9.099 3.452 ( 0.000 -6.383 -0.785) 6.431 3.452 ( 0.000 6.383 -0.785) 6.431 3.779 ( 0.000 -1.062 3.865) 4.008 3.779 ( 0.000 1.062 3.865) 4.008 3.863 ( 0.000 -0.219 -3.913) 3.919 3.863 ( 0.000 0.219 -3.913) 3.919 4.930 ( 0.000 -3.957 4.867) 6.273 4.930 ( 0.000 3.957 4.867) 6.273 5.015 ( 0.000 -3.620 -3.162) 4.806 5.015 ( 0.000 3.620 -3.162) 4.806 5.209 ( 0.000 -0.579 6.467) 6.492 5.209 ( 0.000 0.579 6.467) 6.492 5.392 ( 0.000 -1.835 -10.937) 11.090 5.392 ( 0.000 1.835 -10.937) 11.090 5.640 ( 0.000 -7.103 8.854) 11.352 5.640 ( 0.000 7.103 8.854) 11.352 5.763 ( 0.000 -14.399 -3.516) 14.822 5.763 ( 0.000 14.399 -3.516) 14.822 6.243 ( 0.000 -3.126 18.632) 18.892 6.243 ( 0.000 3.126 18.632) 18.892 6.564 ( 0.000 -6.738 -3.890) 7.780 6.564 ( 0.000 6.738 -3.890) 7.780 7.145 ( 0.000 -9.537 6.424) 11.498 7.145 ( 0.000 9.537 6.424) 11.498 7.537 ( 0.000 -9.217 -23.768) 25.493 7.537 ( 0.000 9.217 -23.768) 25.493 8.440 ( 0.000 -4.970 9.400) 10.633 8.440 ( 0.000 4.970 9.400) 10.633 8.603 ( 0.000 -2.912 -6.422) 7.051 8.603 ( 0.000 2.912 -6.422) 7.051 ======================= Grid point 121 (46/48) ======================= q-point: ( 0.14 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 3.056 -1.089 5.396) 6.296 0.777 ( 3.056 1.089 5.396) 6.296 0.879 ( 0.950 -2.716 -4.117) 5.023 0.879 ( 0.950 2.716 -4.117) 5.023 1.049 ( 2.020 -0.897 6.153) 6.538 1.049 ( 2.020 0.897 6.153) 6.538 1.168 ( 0.739 -0.675 -4.877) 4.978 1.168 ( 0.739 0.675 -4.877) 4.978 1.321 ( 7.265 -4.465 7.681) 11.476 1.321 ( 7.265 4.465 7.681) 11.476 1.447 ( 6.330 -1.131 -2.005) 6.735 1.447 ( 6.330 1.131 -2.005) 6.735 1.557 ( 8.973 -1.316 2.890) 9.518 1.557 ( 8.973 1.316 2.890) 9.518 1.668 ( 5.929 -1.705 -4.542) 7.661 1.668 ( 5.929 1.705 -4.542) 7.661 1.949 ( -0.345 -2.991 4.017) 5.020 1.949 ( -0.345 2.991 4.017) 5.020 1.993 ( -1.182 -0.914 -0.020) 1.494 1.993 ( -1.182 0.914 -0.020) 1.494 2.125 ( -0.662 -1.957 4.093) 4.584 2.125 ( -0.662 1.957 4.093) 4.584 2.164 ( -0.829 -2.490 2.090) 3.355 2.164 ( -0.829 2.490 2.090) 3.355 2.305 ( 2.042 -4.286 12.317) 13.200 2.305 ( 2.042 4.286 12.317) 13.200 2.424 ( -4.004 -1.359 -2.881) 5.117 2.424 ( -4.004 1.359 -2.881) 5.117 2.513 ( -4.175 -1.397 -0.292) 4.412 2.513 ( -4.175 1.397 -0.292) 4.412 2.614 ( -0.649 -1.217 -2.890) 3.202 2.614 ( -0.649 1.217 -2.890) 3.202 2.943 ( 0.218 -2.460 -4.928) 5.512 2.943 ( 0.218 2.460 -4.928) 5.512 2.991 ( 0.741 -3.149 -7.415) 8.090 2.991 ( 0.741 3.149 -7.415) 8.090 3.158 ( -1.130 -3.409 2.397) 4.318 3.158 ( -1.130 3.409 2.397) 4.318 3.216 ( -1.877 -4.356 -3.434) 5.856 3.216 ( -1.877 4.356 -3.434) 5.856 3.434 ( -0.876 -6.339 -0.155) 6.401 3.434 ( -0.876 6.339 -0.155) 6.401 3.445 ( -0.841 -1.902 -0.909) 2.270 3.445 ( -0.841 1.902 -0.909) 2.270 3.729 ( -4.206 -0.508 2.810) 5.084 3.729 ( -4.206 0.508 2.810) 5.084 3.794 ( -5.841 -0.213 -3.145) 6.638 3.794 ( -5.841 0.213 -3.145) 6.638 4.944 ( 0.916 -2.731 3.468) 4.508 4.944 ( 0.916 2.731 3.468) 4.508 5.012 ( -0.235 -2.556 -3.020) 3.963 5.012 ( -0.235 2.556 -3.020) 3.963 5.188 ( -2.030 -2.617 4.920) 5.931 5.188 ( -2.030 2.617 4.920) 5.931 5.299 ( -6.518 -1.744 -4.342) 8.024 5.299 ( -6.518 1.744 -4.342) 8.024 5.679 ( 2.212 -5.336 3.741) 6.882 5.679 ( 2.212 5.336 3.741) 6.882 5.756 ( -0.623 -9.872 -2.420) 10.184 5.756 ( -0.623 9.872 -2.420) 10.184 6.222 ( -2.700 -9.212 12.032) 15.392 6.222 ( -2.700 9.212 12.032) 15.392 6.417 ( -10.126 -5.474 -2.516) 11.782 6.417 ( -10.126 5.474 -2.516) 11.782 7.318 ( 12.758 -8.204 3.796) 15.636 7.318 ( 12.758 8.204 3.796) 15.636 7.588 ( 4.916 -9.724 -18.316) 21.312 7.588 ( 4.916 9.724 -18.316) 21.312 8.376 ( -5.734 -3.353 10.098) 12.087 8.376 ( -5.734 3.353 10.098) 12.087 8.551 ( -4.786 -2.048 -6.807) 8.569 8.551 ( -4.786 2.048 -6.807) 8.569 ======================= Grid point 123 (47/48) ======================= q-point: ( 0.29 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 4.381 -1.278 2.876) 5.394 0.857 ( 4.381 1.278 2.876) 5.394 0.909 ( 2.465 -2.363 -2.137) 4.028 0.909 ( 2.465 2.363 -2.137) 4.028 1.087 ( 0.756 -0.377 4.633) 4.710 1.087 ( 0.756 0.377 4.633) 4.710 1.168 ( -1.211 -0.591 -2.927) 3.222 1.168 ( -1.211 0.591 -2.927) 3.222 1.442 ( 4.677 -2.316 8.663) 10.113 1.442 ( 4.677 2.316 8.663) 10.113 1.550 ( 4.477 -0.556 1.397) 4.723 1.550 ( 4.477 0.556 1.397) 4.723 1.787 ( 7.866 -2.626 -0.305) 8.298 1.787 ( 7.866 2.626 -0.305) 8.298 1.862 ( 5.831 -3.058 -3.619) 7.513 1.862 ( 5.831 3.058 -3.619) 7.513 1.954 ( 2.384 -3.915 2.280) 5.120 1.954 ( 2.384 3.915 2.280) 5.120 1.984 ( 3.286 -0.367 1.040) 3.466 1.984 ( 3.286 0.367 1.040) 3.466 2.107 ( -2.332 -3.276 6.211) 7.399 2.107 ( -2.332 3.276 6.211) 7.399 2.158 ( 1.637 -2.284 1.947) 3.418 2.158 ( 1.637 2.284 1.947) 3.418 2.316 ( -3.307 -2.470 -4.375) 6.015 2.316 ( -3.307 2.470 -4.375) 6.015 2.363 ( -0.221 -1.454 -3.681) 3.964 2.363 ( -0.221 1.454 -3.681) 3.964 2.435 ( 0.655 -2.176 8.713) 9.004 2.435 ( 0.655 2.176 8.713) 9.004 2.608 ( 0.720 -2.052 -2.427) 3.258 2.608 ( 0.720 2.052 -2.427) 3.258 2.932 ( -1.683 -0.424 -3.001) 3.467 2.932 ( -1.683 0.424 -3.001) 3.467 2.994 ( -0.530 -4.062 -6.858) 7.988 2.994 ( -0.530 4.062 -6.858) 7.988 3.120 ( -3.027 -2.056 1.957) 4.150 3.120 ( -3.027 2.056 1.957) 4.150 3.168 ( -3.521 -1.993 -2.816) 4.930 3.168 ( -3.521 1.993 -2.816) 4.930 3.402 ( -1.628 -3.000 -0.086) 3.414 3.402 ( -1.628 3.000 -0.086) 3.414 3.412 ( -1.735 -1.258 -1.082) 2.401 3.412 ( -1.735 1.258 -1.082) 2.401 3.638 ( -3.571 -1.567 1.167) 4.071 3.638 ( -3.571 1.567 1.167) 4.071 3.666 ( -5.103 -1.559 -1.209) 5.471 3.666 ( -5.103 1.559 -1.209) 5.471 4.940 ( -1.337 -1.055 3.402) 3.804 4.940 ( -1.337 1.055 3.402) 3.804 5.018 ( 0.948 -1.914 -3.765) 4.328 5.018 ( 0.948 1.914 -3.765) 4.328 5.113 ( -5.053 -3.202 2.199) 6.374 5.113 ( -5.053 3.202 2.199) 6.374 5.186 ( -3.682 -3.170 -3.766) 6.147 5.186 ( -3.682 3.170 -3.766) 6.147 5.704 ( 0.403 -6.950 3.285) 7.698 5.704 ( 0.403 6.950 3.285) 7.698 5.765 ( 2.160 -3.288 -1.409) 4.179 5.765 ( 2.160 3.288 -1.409) 4.179 6.100 ( -7.954 -6.304 4.707) 11.188 6.100 ( -7.954 6.304 4.707) 11.188 6.236 ( -7.125 -14.392 -7.113) 17.564 6.236 ( -7.125 14.392 -7.113) 17.564 7.584 ( 11.426 -11.062 4.229) 16.456 7.584 ( 11.426 11.062 4.229) 16.456 7.749 ( 10.203 -7.995 -10.388) 16.611 7.749 ( 10.203 7.995 -10.388) 16.611 8.217 ( -8.896 -2.530 11.335) 14.630 8.217 ( -8.896 2.530 11.335) 14.630 8.412 ( -8.091 -2.492 -7.554) 11.347 8.412 ( -8.091 2.492 -7.554) 11.347 ======================= Grid point 125 (48/48) ======================= q-point: ( 0.43 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 5.099 -1.608 2.817) 6.044 0.955 ( 5.099 1.608 2.817) 6.044 0.999 ( 5.465 -1.287 -1.215) 5.744 0.999 ( 5.465 1.287 -1.215) 5.744 1.058 ( -3.630 -0.853 3.519) 5.127 1.058 ( -3.630 0.853 3.519) 5.127 1.107 ( -4.372 -0.597 -0.865) 4.496 1.107 ( -4.372 0.597 -0.865) 4.496 1.556 ( 6.390 -1.248 6.475) 9.182 1.556 ( 6.390 1.248 6.475) 9.182 1.639 ( 2.099 -1.077 0.213) 2.369 1.639 ( 2.099 1.077 0.213) 2.369 1.787 ( -3.052 -1.715 3.668) 5.071 1.787 ( -3.052 1.715 3.668) 5.071 1.839 ( -4.234 -2.463 -1.557) 5.139 1.839 ( -4.234 2.463 -1.557) 5.139 2.008 ( 0.208 -4.274 3.572) 5.574 2.008 ( 0.208 4.274 3.572) 5.574 2.022 ( -0.848 -2.436 6.980) 7.441 2.022 ( -0.848 2.436 6.980) 7.441 2.138 ( 4.056 -1.117 -2.875) 5.095 2.138 ( 4.056 1.117 -2.875) 5.095 2.196 ( -0.069 -3.794 -2.719) 4.668 2.196 ( -0.069 3.794 -2.719) 4.668 2.301 ( 1.764 -3.560 -3.718) 5.442 2.301 ( 1.764 3.560 -3.718) 5.442 2.351 ( -0.288 -1.881 -3.406) 3.902 2.351 ( -0.288 1.881 -3.406) 3.902 2.577 ( 9.858 -1.774 2.992) 10.454 2.577 ( 9.858 1.774 2.992) 10.454 2.679 ( 4.607 -3.003 -4.424) 7.058 2.679 ( 4.607 3.003 -4.424) 7.058 2.863 ( -3.302 -1.679 3.803) 5.309 2.863 ( -3.302 1.679 3.803) 5.309 2.958 ( -5.743 -4.339 -2.072) 7.490 2.958 ( -5.743 4.339 -2.072) 7.490 3.028 ( -2.627 -2.963 -3.040) 4.993 3.028 ( -2.627 2.963 -3.040) 4.993 3.062 ( -4.316 -1.652 -3.848) 6.013 3.062 ( -4.316 1.652 -3.848) 6.013 3.391 ( 0.558 -3.055 0.278) 3.118 3.391 ( 0.558 3.055 0.278) 3.118 3.400 ( 0.103 -0.356 -0.251) 0.448 3.400 ( 0.103 0.356 -0.251) 0.448 3.589 ( -1.182 -2.260 0.681) 2.640 3.589 ( -1.182 2.260 0.681) 2.640 3.594 ( -1.806 -0.774 0.173) 1.973 3.594 ( -1.806 0.774 0.173) 1.973 4.926 ( 0.835 -1.295 4.816) 5.056 4.926 ( 0.835 1.295 4.816) 5.056 4.987 ( -4.447 -1.056 4.379) 6.330 4.987 ( -4.447 1.056 4.379) 6.330 5.066 ( 1.828 -2.304 -8.543) 9.035 5.066 ( 1.828 2.304 -8.543) 9.035 5.120 ( -2.927 -2.431 -8.004) 8.862 5.120 ( -2.927 2.431 -8.004) 8.862 5.737 ( 3.083 -11.292 6.283) 13.285 5.737 ( 3.083 11.292 6.283) 13.285 5.804 ( -0.946 -8.609 3.987) 9.535 5.804 ( -0.945 8.609 3.987) 9.535 5.984 ( -0.146 -9.141 -5.251) 10.543 5.984 ( -0.146 9.141 -5.251) 10.543 6.084 ( -7.128 -17.867 -10.804) 22.063 6.084 ( -7.128 17.867 -10.804) 22.063 7.805 ( 9.944 -10.670 8.557) 16.910 7.805 ( 9.944 10.670 8.557) 16.910 7.978 ( 6.673 -1.506 -5.747) 8.934 7.978 ( 6.673 1.506 -5.747) 8.934 8.026 ( -5.024 -2.352 8.611) 10.243 8.026 ( -5.024 2.352 8.611) 10.243 8.219 ( -10.063 -3.906 -7.967) 13.417 8.219 ( -10.063 3.906 -7.967) 13.417 =================== 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 3/14112 10.0 20.207 19.428 17.471 0.000 0.000 0.000 3/14112 20.0 6.945 4.973 5.755 0.000 0.000 -0.000 3/14112 30.0 4.724 2.908 3.655 0.000 0.000 -0.000 3/14112 40.0 3.627 2.079 2.701 0.000 0.000 -0.000 3/14112 50.0 2.910 1.614 2.127 0.000 0.000 -0.000 3/14112 60.0 2.406 1.315 1.745 0.000 0.000 -0.000 3/14112 70.0 2.040 1.108 1.475 0.000 0.000 -0.000 3/14112 80.0 1.767 0.957 1.276 0.000 0.000 -0.000 3/14112 90.0 1.556 0.842 1.124 0.000 0.000 -0.000 3/14112 100.0 1.390 0.752 1.004 0.000 0.000 -0.000 3/14112 110.0 1.256 0.680 0.908 0.000 0.000 -0.000 3/14112 120.0 1.146 0.621 0.829 0.000 0.000 -0.000 3/14112 130.0 1.054 0.571 0.763 0.000 0.000 -0.000 3/14112 140.0 0.976 0.529 0.706 0.000 0.000 -0.000 3/14112 150.0 0.908 0.493 0.658 0.000 0.000 -0.000 3/14112 160.0 0.850 0.461 0.616 0.000 0.000 -0.000 3/14112 170.0 0.798 0.433 0.579 0.000 0.000 -0.000 3/14112 180.0 0.753 0.409 0.546 0.000 0.000 -0.000 3/14112 190.0 0.713 0.387 0.517 0.000 0.000 -0.000 3/14112 200.0 0.676 0.367 0.491 0.000 0.000 -0.000 3/14112 210.0 0.644 0.350 0.467 0.000 0.000 -0.000 3/14112 220.0 0.614 0.334 0.446 0.000 0.000 -0.000 3/14112 230.0 0.587 0.319 0.426 0.000 0.000 -0.000 3/14112 240.0 0.562 0.306 0.408 0.000 0.000 -0.000 3/14112 250.0 0.539 0.293 0.392 0.000 0.000 -0.000 3/14112 260.0 0.518 0.282 0.377 0.000 0.000 -0.000 3/14112 270.0 0.499 0.271 0.363 0.000 0.000 -0.000 3/14112 280.0 0.481 0.262 0.350 0.000 0.000 -0.000 3/14112 290.0 0.464 0.253 0.337 0.000 0.000 -0.000 3/14112 300.0 0.449 0.244 0.326 0.000 0.000 -0.000 3/14112 310.0 0.434 0.236 0.316 0.000 0.000 -0.000 3/14112 320.0 0.421 0.229 0.306 0.000 0.000 -0.000 3/14112 330.0 0.408 0.222 0.296 0.000 0.000 -0.000 3/14112 340.0 0.396 0.215 0.288 0.000 0.000 -0.000 3/14112 350.0 0.384 0.209 0.279 0.000 0.000 -0.000 3/14112 360.0 0.374 0.203 0.272 0.000 0.000 -0.000 3/14112 370.0 0.363 0.198 0.264 0.000 0.000 -0.000 3/14112 380.0 0.354 0.193 0.257 0.000 0.000 -0.000 3/14112 390.0 0.345 0.188 0.251 0.000 0.000 -0.000 3/14112 400.0 0.336 0.183 0.244 0.000 0.000 -0.000 3/14112 410.0 0.328 0.178 0.238 0.000 0.000 -0.000 3/14112 420.0 0.320 0.174 0.233 0.000 0.000 -0.000 3/14112 430.0 0.313 0.170 0.227 0.000 0.000 -0.000 3/14112 440.0 0.305 0.166 0.222 0.000 0.000 -0.000 3/14112 450.0 0.299 0.163 0.217 0.000 0.000 -0.000 3/14112 460.0 0.292 0.159 0.213 0.000 0.000 -0.000 3/14112 470.0 0.286 0.156 0.208 0.000 0.000 -0.000 3/14112 480.0 0.280 0.152 0.204 0.000 0.000 -0.000 3/14112 490.0 0.274 0.149 0.199 0.000 0.000 -0.000 3/14112 500.0 0.269 0.146 0.196 0.000 0.000 -0.000 3/14112 510.0 0.263 0.143 0.192 0.000 0.000 -0.000 3/14112 520.0 0.258 0.141 0.188 0.000 0.000 -0.000 3/14112 530.0 0.254 0.138 0.184 0.000 0.000 -0.000 3/14112 540.0 0.249 0.135 0.181 0.000 0.000 -0.000 3/14112 550.0 0.244 0.133 0.178 0.000 0.000 -0.000 3/14112 560.0 0.240 0.131 0.175 0.000 0.000 -0.000 3/14112 570.0 0.236 0.128 0.171 0.000 0.000 -0.000 3/14112 580.0 0.232 0.126 0.169 0.000 0.000 -0.000 3/14112 590.0 0.228 0.124 0.166 0.000 0.000 -0.000 3/14112 600.0 0.224 0.122 0.163 0.000 0.000 -0.000 3/14112 610.0 0.220 0.120 0.160 0.000 0.000 -0.000 3/14112 620.0 0.217 0.118 0.158 0.000 0.000 -0.000 3/14112 630.0 0.213 0.116 0.155 0.000 0.000 -0.000 3/14112 640.0 0.210 0.114 0.153 0.000 0.000 -0.000 3/14112 650.0 0.207 0.113 0.150 0.000 0.000 -0.000 3/14112 660.0 0.204 0.111 0.148 0.000 0.000 -0.000 3/14112 670.0 0.201 0.109 0.146 0.000 0.000 -0.000 3/14112 680.0 0.198 0.108 0.144 0.000 0.000 -0.000 3/14112 690.0 0.195 0.106 0.142 0.000 0.000 -0.000 3/14112 700.0 0.192 0.104 0.140 0.000 0.000 -0.000 3/14112 710.0 0.189 0.103 0.138 0.000 0.000 -0.000 3/14112 720.0 0.187 0.102 0.136 0.000 0.000 -0.000 3/14112 730.0 0.184 0.100 0.134 0.000 0.000 -0.000 3/14112 740.0 0.182 0.099 0.132 0.000 0.000 -0.000 3/14112 750.0 0.179 0.098 0.130 0.000 0.000 -0.000 3/14112 760.0 0.177 0.096 0.129 0.000 0.000 -0.000 3/14112 770.0 0.174 0.095 0.127 0.000 0.000 -0.000 3/14112 780.0 0.172 0.094 0.125 0.000 0.000 -0.000 3/14112 790.0 0.170 0.093 0.124 0.000 0.000 -0.000 3/14112 800.0 0.168 0.091 0.122 0.000 0.000 -0.000 3/14112 810.0 0.166 0.090 0.121 0.000 0.000 -0.000 3/14112 820.0 0.164 0.089 0.119 0.000 0.000 -0.000 3/14112 830.0 0.162 0.088 0.118 0.000 0.000 -0.000 3/14112 840.0 0.160 0.087 0.116 0.000 0.000 -0.000 3/14112 850.0 0.158 0.086 0.115 0.000 0.000 -0.000 3/14112 860.0 0.156 0.085 0.114 0.000 0.000 -0.000 3/14112 870.0 0.154 0.084 0.112 0.000 0.000 -0.000 3/14112 880.0 0.153 0.083 0.111 0.000 0.000 -0.000 3/14112 890.0 0.151 0.082 0.110 0.000 0.000 -0.000 3/14112 900.0 0.149 0.081 0.109 0.000 0.000 -0.000 3/14112 910.0 0.148 0.080 0.107 0.000 0.000 -0.000 3/14112 920.0 0.146 0.079 0.106 0.000 0.000 -0.000 3/14112 930.0 0.144 0.079 0.105 0.000 0.000 -0.000 3/14112 940.0 0.143 0.078 0.104 0.000 0.000 -0.000 3/14112 950.0 0.141 0.077 0.103 0.000 0.000 -0.000 3/14112 960.0 0.140 0.076 0.102 0.000 0.000 -0.000 3/14112 970.0 0.138 0.075 0.101 0.000 0.000 -0.000 3/14112 980.0 0.137 0.075 0.100 0.000 0.000 -0.000 3/14112 990.0 0.136 0.074 0.099 0.000 0.000 -0.000 3/14112 1000.0 0.134 0.073 0.098 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m747.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:25:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|