----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:29:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.037824445981703 2.908589300017607 3.950012483333329 b -5.037824445981693 2.908589300017607 3.950012483333329 c 0.000000000000005 -5.817178600035223 3.950012483333329 Atomic positions (fractional): *1 O 0.76428411133708 0.44786585907048 0.58247523461952 15.999 2 O 0.44786585907048 0.58247523461953 0.76428411133708 15.999 3 O 0.58247523461952 0.76428411133708 0.44786585907048 15.999 4 O 0.91752476538048 0.05213414092952 0.73571588866292 15.999 5 O 0.05213414092952 0.73571588866292 0.91752476538048 15.999 6 O 0.73571588866292 0.91752476538048 0.05213414092952 15.999 7 O 0.23571588866292 0.55213414092952 0.41752476538048 15.999 8 O 0.55213414092952 0.41752476538048 0.23571588866292 15.999 9 O 0.41752476538048 0.23571588866292 0.55213414092952 15.999 10 O 0.08247523461952 0.94786585907048 0.26428411133708 15.999 11 O 0.26428411133708 0.08247523461953 0.94786585907048 15.999 12 O 0.94786585907048 0.26428411133708 0.08247523461952 15.999 *13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *15 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 16 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 *17 Ba 0.75000000000000 0.10701250906394 0.39298749093606 137.327 18 Ba 0.10701250906394 0.39298749093606 0.75000000000000 137.327 19 Ba 0.25000000000000 0.89298749093606 0.60701250906394 137.327 20 Ba 0.89298749093606 0.60701250906394 0.25000000000000 137.327 21 Ba 0.39298749093606 0.75000000000000 0.10701250906394 137.327 22 Ba 0.60701250906394 0.25000000000000 0.89298749093606 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.075648891963397 0.000000000000000 0.000000000000000 b -5.037824445981698 8.725767900052832 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850037450000000 Atomic positions (fractional): *1 O 0.16607570966139 0.01573316705617 0.59820840167569 15.999 > 1 2 O 0.84965745739478 0.83392429033861 0.59820840167569 15.999 > 2 3 O 0.98426683294383 0.15034254260522 0.59820840167569 15.999 > 3 4 O 0.34906650038950 0.83274237632805 0.56845826499097 15.999 > 4 5 O 0.48367587593855 0.65093349961050 0.56845826499097 15.999 > 5 6 O 0.16725762367195 0.51632412406145 0.56845826499097 15.999 > 6 7 O 0.83392429033861 0.98426683294383 0.40179159832431 15.999 > 7 8 O 0.15034254260522 0.16607570966139 0.40179159832431 15.999 > 8 9 O 0.01573316705617 0.84965745739478 0.40179159832431 15.999 > 9 10 O 0.65093349961050 0.16725762367195 0.43154173500903 15.999 > 10 11 O 0.83274237632805 0.48367587593855 0.43154173500903 15.999 > 11 12 O 0.51632412406145 0.34906650038950 0.43154173500903 15.999 > 12 13 O 0.83274237632805 0.34906650038950 0.93154173500903 15.999 > 1 14 O 0.51632412406145 0.16725762367195 0.93154173500903 15.999 > 2 15 O 0.65093349961050 0.48367587593855 0.93154173500903 15.999 > 3 16 O 0.01573316705617 0.16607570966139 0.90179159832431 15.999 > 4 17 O 0.15034254260522 0.98426683294383 0.90179159832431 15.999 > 5 18 O 0.83392429033861 0.84965745739478 0.90179159832431 15.999 > 6 19 O 0.50059095700528 0.31760016627716 0.73512493165764 15.999 > 7 20 O 0.81700920927189 0.49940904299472 0.73512493165764 15.999 > 8 21 O 0.68239983372284 0.18299079072811 0.73512493165764 15.999 > 9 22 O 0.31760016627716 0.50059095700528 0.76487506834236 15.999 > 10 23 O 0.49940904299472 0.81700920927188 0.76487506834236 15.999 > 11 24 O 0.18299079072811 0.68239983372284 0.76487506834236 15.999 > 12 25 O 0.49940904299472 0.68239983372284 0.26487506834236 15.999 > 1 26 O 0.18299079072811 0.50059095700528 0.26487506834236 15.999 > 2 27 O 0.31760016627716 0.81700920927189 0.26487506834236 15.999 > 3 28 O 0.68239983372284 0.49940904299472 0.23512493165764 15.999 > 4 29 O 0.81700920927188 0.31760016627716 0.23512493165764 15.999 > 5 30 O 0.50059095700528 0.18299079072811 0.23512493165764 15.999 > 6 31 O 0.16725762367195 0.65093349961050 0.06845826499097 15.999 > 7 32 O 0.48367587593855 0.83274237632805 0.06845826499097 15.999 > 8 33 O 0.34906650038950 0.51632412406145 0.06845826499097 15.999 > 9 34 O 0.98426683294383 0.83392429033861 0.09820840167569 15.999 > 10 35 O 0.16607570966139 0.15034254260522 0.09820840167569 15.999 > 11 36 O 0.84965745739478 0.01573316705617 0.09820840167569 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 15 44 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 16 45 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 15 46 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 16 47 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 15 48 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 16 *49 Ba 0.33333333333333 0.02367917573061 0.41666666666667 137.327 > 17 50 Ba 0.69034584239727 0.66666666666667 0.41666666666667 137.327 > 18 51 Ba 0.66666666666667 0.97632082426939 0.58333333333333 137.327 > 19 52 Ba 0.30965415760273 0.33333333333333 0.58333333333333 137.327 > 20 53 Ba 0.97632082426939 0.30965415760273 0.41666666666667 137.327 > 21 54 Ba 0.02367917573061 0.69034584239727 0.58333333333333 137.327 > 22 55 Ba 0.00000000000000 0.35701250906394 0.75000000000000 137.327 > 17 56 Ba 0.35701250906394 0.00000000000000 0.75000000000000 137.327 > 18 57 Ba 0.33333333333333 0.30965415760273 0.91666666666667 137.327 > 19 58 Ba 0.97632082426939 0.66666666666667 0.91666666666667 137.327 > 20 59 Ba 0.64298749093606 0.64298749093606 0.75000000000000 137.327 > 21 60 Ba 0.69034584239727 0.02367917573061 0.91666666666667 137.327 > 22 61 Ba 0.66666666666667 0.69034584239727 0.08333333333333 137.327 > 17 62 Ba 0.02367917573061 0.33333333333333 0.08333333333333 137.327 > 18 63 Ba 0.00000000000000 0.64298749093606 0.25000000000000 137.327 > 19 64 Ba 0.64298749093606 0.00000000000000 0.25000000000000 137.327 > 20 65 Ba 0.30965415760273 0.97632082426939 0.08333333333333 137.327 > 21 66 Ba 0.35701250906394 0.35701250906394 0.25000000000000 137.327 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.075648891963397 0.000000000000000 0.000000000000000 b -5.037824445981698 8.725767900052832 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850037450000000 Atomic positions (fractional): *1 O 0.16607570966139 0.01573316705617 0.59820840167569 15.999 > 1 2 O 0.84965745739478 0.83392429033861 0.59820840167569 15.999 > 2 3 O 0.98426683294383 0.15034254260522 0.59820840167569 15.999 > 3 4 O 0.34906650038950 0.83274237632805 0.56845826499097 15.999 > 4 5 O 0.48367587593855 0.65093349961050 0.56845826499097 15.999 > 5 6 O 0.16725762367195 0.51632412406145 0.56845826499097 15.999 > 6 7 O 0.83392429033861 0.98426683294383 0.40179159832431 15.999 > 7 8 O 0.15034254260522 0.16607570966139 0.40179159832431 15.999 > 8 9 O 0.01573316705617 0.84965745739478 0.40179159832431 15.999 > 9 10 O 0.65093349961050 0.16725762367195 0.43154173500903 15.999 > 10 11 O 0.83274237632805 0.48367587593855 0.43154173500903 15.999 > 11 12 O 0.51632412406145 0.34906650038950 0.43154173500903 15.999 > 12 13 O 0.83274237632805 0.34906650038950 0.93154173500903 15.999 > 1 14 O 0.51632412406145 0.16725762367195 0.93154173500903 15.999 > 2 15 O 0.65093349961050 0.48367587593855 0.93154173500903 15.999 > 3 16 O 0.01573316705617 0.16607570966139 0.90179159832431 15.999 > 4 17 O 0.15034254260522 0.98426683294383 0.90179159832431 15.999 > 5 18 O 0.83392429033861 0.84965745739478 0.90179159832431 15.999 > 6 19 O 0.50059095700528 0.31760016627716 0.73512493165764 15.999 > 7 20 O 0.81700920927189 0.49940904299472 0.73512493165764 15.999 > 8 21 O 0.68239983372284 0.18299079072811 0.73512493165764 15.999 > 9 22 O 0.31760016627716 0.50059095700528 0.76487506834236 15.999 > 10 23 O 0.49940904299472 0.81700920927188 0.76487506834236 15.999 > 11 24 O 0.18299079072811 0.68239983372284 0.76487506834236 15.999 > 12 25 O 0.49940904299472 0.68239983372284 0.26487506834236 15.999 > 1 26 O 0.18299079072811 0.50059095700528 0.26487506834236 15.999 > 2 27 O 0.31760016627716 0.81700920927189 0.26487506834236 15.999 > 3 28 O 0.68239983372284 0.49940904299472 0.23512493165764 15.999 > 4 29 O 0.81700920927188 0.31760016627716 0.23512493165764 15.999 > 5 30 O 0.50059095700528 0.18299079072811 0.23512493165764 15.999 > 6 31 O 0.16725762367195 0.65093349961050 0.06845826499097 15.999 > 7 32 O 0.48367587593855 0.83274237632805 0.06845826499097 15.999 > 8 33 O 0.34906650038950 0.51632412406145 0.06845826499097 15.999 > 9 34 O 0.98426683294383 0.83392429033861 0.09820840167569 15.999 > 10 35 O 0.16607570966139 0.15034254260522 0.09820840167569 15.999 > 11 36 O 0.84965745739478 0.01573316705617 0.09820840167569 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 14 *43 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 15 44 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 16 45 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 15 46 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 16 47 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 15 48 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 16 *49 Ba 0.33333333333333 0.02367917573061 0.41666666666667 137.327 > 17 50 Ba 0.69034584239727 0.66666666666667 0.41666666666667 137.327 > 18 51 Ba 0.66666666666667 0.97632082426939 0.58333333333333 137.327 > 19 52 Ba 0.30965415760273 0.33333333333333 0.58333333333333 137.327 > 20 53 Ba 0.97632082426939 0.30965415760273 0.41666666666667 137.327 > 21 54 Ba 0.02367917573061 0.69034584239727 0.58333333333333 137.327 > 22 55 Ba 0.00000000000000 0.35701250906394 0.75000000000000 137.327 > 17 56 Ba 0.35701250906394 0.00000000000000 0.75000000000000 137.327 > 18 57 Ba 0.33333333333333 0.30965415760273 0.91666666666667 137.327 > 19 58 Ba 0.97632082426939 0.66666666666667 0.91666666666667 137.327 > 20 59 Ba 0.64298749093606 0.64298749093606 0.75000000000000 137.327 > 21 60 Ba 0.69034584239727 0.02367917573061 0.91666666666667 137.327 > 22 61 Ba 0.66666666666667 0.69034584239727 0.08333333333333 137.327 > 17 62 Ba 0.02367917573061 0.33333333333333 0.08333333333333 137.327 > 18 63 Ba 0.00000000000000 0.64298749093606 0.25000000000000 137.327 > 19 64 Ba 0.64298749093606 0.00000000000000 0.25000000000000 137.327 > 20 65 Ba 0.30965415760273 0.97632082426939 0.08333333333333 137.327 > 21 66 Ba 0.35701250906394 0.35701250906394 0.25000000000000 137.327 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 212.8581224 0.0000000 0.0000000 0.0000000 212.8581224 0.0000000 0.0000000 0.0000000 237.3632510 -------------------------- Born effective charges -------------------------- 1 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 2 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 3 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 4 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 5 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 6 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 7 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 8 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 9 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 10 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 11 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 12 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 13 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 14 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 15 Ru 2.9974745 0.9144862 0.0000000 -0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 16 Ru 2.9974745 -0.9144862 0.0000000 0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 17 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 18 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 19 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 20 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 21 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 22 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.323 Solver_block: 200 / 240 - Time: 0.328 Solver_block: 240 / 240 - Time: 0.160 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.905 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 290 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:29:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:29:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.037824445981703 2.908589300017607 3.950012483333329 b -5.037824445981693 2.908589300017607 3.950012483333329 c 0.000000000000005 -5.817178600035223 3.950012483333329 Atomic positions (fractional): 1 O 0.76428411133708 0.44786585907048 0.58247523461952 15.999 2 O 0.44786585907048 0.58247523461953 0.76428411133708 15.999 3 O 0.58247523461952 0.76428411133708 0.44786585907048 15.999 4 O 0.91752476538048 0.05213414092952 0.73571588866292 15.999 5 O 0.05213414092952 0.73571588866292 0.91752476538048 15.999 6 O 0.73571588866292 0.91752476538048 0.05213414092952 15.999 7 O 0.23571588866292 0.55213414092952 0.41752476538048 15.999 8 O 0.55213414092952 0.41752476538048 0.23571588866292 15.999 9 O 0.41752476538048 0.23571588866292 0.55213414092952 15.999 10 O 0.08247523461952 0.94786585907048 0.26428411133708 15.999 11 O 0.26428411133708 0.08247523461953 0.94786585907048 15.999 12 O 0.94786585907048 0.26428411133708 0.08247523461952 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 16 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 17 Ba 0.75000000000000 0.10701250906394 0.39298749093606 137.327 18 Ba 0.10701250906394 0.39298749093606 0.75000000000000 137.327 19 Ba 0.25000000000000 0.89298749093606 0.60701250906394 137.327 20 Ba 0.89298749093606 0.60701250906394 0.25000000000000 137.327 21 Ba 0.39298749093606 0.75000000000000 0.10701250906394 137.327 22 Ba 0.60701250906394 0.25000000000000 0.89298749093606 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.075648891963397 0.000000000000000 0.000000000000000 b -5.037824445981698 8.725767900052832 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850037450000000 Atomic positions (fractional): 1 O 0.16607570966139 0.01573316705617 0.59820840167569 15.999 > 1 2 O 0.84965745739478 0.83392429033861 0.59820840167569 15.999 > 2 3 O 0.98426683294383 0.15034254260522 0.59820840167569 15.999 > 3 4 O 0.34906650038950 0.83274237632805 0.56845826499097 15.999 > 4 5 O 0.48367587593855 0.65093349961050 0.56845826499097 15.999 > 5 6 O 0.16725762367195 0.51632412406145 0.56845826499097 15.999 > 6 7 O 0.83392429033861 0.98426683294383 0.40179159832431 15.999 > 7 8 O 0.15034254260522 0.16607570966139 0.40179159832431 15.999 > 8 9 O 0.01573316705617 0.84965745739478 0.40179159832431 15.999 > 9 10 O 0.65093349961050 0.16725762367195 0.43154173500903 15.999 > 10 11 O 0.83274237632805 0.48367587593855 0.43154173500903 15.999 > 11 12 O 0.51632412406145 0.34906650038950 0.43154173500903 15.999 > 12 13 O 0.83274237632805 0.34906650038950 0.93154173500903 15.999 > 1 14 O 0.51632412406145 0.16725762367195 0.93154173500903 15.999 > 2 15 O 0.65093349961050 0.48367587593855 0.93154173500903 15.999 > 3 16 O 0.01573316705617 0.16607570966139 0.90179159832431 15.999 > 4 17 O 0.15034254260522 0.98426683294383 0.90179159832431 15.999 > 5 18 O 0.83392429033861 0.84965745739478 0.90179159832431 15.999 > 6 19 O 0.50059095700528 0.31760016627716 0.73512493165764 15.999 > 7 20 O 0.81700920927189 0.49940904299472 0.73512493165764 15.999 > 8 21 O 0.68239983372284 0.18299079072811 0.73512493165764 15.999 > 9 22 O 0.31760016627716 0.50059095700528 0.76487506834236 15.999 > 10 23 O 0.49940904299472 0.81700920927188 0.76487506834236 15.999 > 11 24 O 0.18299079072811 0.68239983372284 0.76487506834236 15.999 > 12 25 O 0.49940904299472 0.68239983372284 0.26487506834236 15.999 > 1 26 O 0.18299079072811 0.50059095700528 0.26487506834236 15.999 > 2 27 O 0.31760016627716 0.81700920927189 0.26487506834236 15.999 > 3 28 O 0.68239983372284 0.49940904299472 0.23512493165764 15.999 > 4 29 O 0.81700920927188 0.31760016627716 0.23512493165764 15.999 > 5 30 O 0.50059095700528 0.18299079072811 0.23512493165764 15.999 > 6 31 O 0.16725762367195 0.65093349961050 0.06845826499097 15.999 > 7 32 O 0.48367587593855 0.83274237632805 0.06845826499097 15.999 > 8 33 O 0.34906650038950 0.51632412406145 0.06845826499097 15.999 > 9 34 O 0.98426683294383 0.83392429033861 0.09820840167569 15.999 > 10 35 O 0.16607570966139 0.15034254260522 0.09820840167569 15.999 > 11 36 O 0.84965745739478 0.01573316705617 0.09820840167569 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 43 44 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 44 45 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 43 46 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 44 47 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 43 48 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 44 49 Ba 0.33333333333333 0.02367917573061 0.41666666666667 137.327 > 49 50 Ba 0.69034584239727 0.66666666666667 0.41666666666667 137.327 > 50 51 Ba 0.66666666666667 0.97632082426939 0.58333333333333 137.327 > 51 52 Ba 0.30965415760273 0.33333333333333 0.58333333333333 137.327 > 52 53 Ba 0.97632082426939 0.30965415760273 0.41666666666667 137.327 > 53 54 Ba 0.02367917573061 0.69034584239727 0.58333333333333 137.327 > 54 55 Ba 0.00000000000000 0.35701250906394 0.75000000000000 137.327 > 49 56 Ba 0.35701250906394 0.00000000000000 0.75000000000000 137.327 > 50 57 Ba 0.33333333333333 0.30965415760273 0.91666666666667 137.327 > 51 58 Ba 0.97632082426939 0.66666666666667 0.91666666666667 137.327 > 52 59 Ba 0.64298749093606 0.64298749093606 0.75000000000000 137.327 > 53 60 Ba 0.69034584239727 0.02367917573061 0.91666666666667 137.327 > 54 61 Ba 0.66666666666667 0.69034584239727 0.08333333333333 137.327 > 49 62 Ba 0.02367917573061 0.33333333333333 0.08333333333333 137.327 > 50 63 Ba 0.00000000000000 0.64298749093606 0.25000000000000 137.327 > 51 64 Ba 0.64298749093606 0.00000000000000 0.25000000000000 137.327 > 52 65 Ba 0.30965415760273 0.97632082426939 0.08333333333333 137.327 > 53 66 Ba 0.35701250906394 0.35701250906394 0.25000000000000 137.327 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 212.8581224 0.0000000 0.0000000 0.0000000 212.8581224 0.0000000 0.0000000 0.0000000 237.3632510 -------------------------- Born effective charges -------------------------- 1 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 2 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 3 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 4 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 5 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 6 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 7 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 8 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 9 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 10 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 11 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 12 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 13 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 14 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 15 Ru 2.9974745 0.9144862 0.0000000 -0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 16 Ru 2.9974745 -0.9144862 0.0000000 0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 17 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 18 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 19 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 20 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 21 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 22 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:29:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:29:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.037824445981703 2.908589300017607 3.950012483333329 b -5.037824445981693 2.908589300017607 3.950012483333329 c 0.000000000000005 -5.817178600035223 3.950012483333329 Atomic positions (fractional): 1 O 0.76428411133708 0.44786585907048 0.58247523461952 15.999 2 O 0.44786585907048 0.58247523461953 0.76428411133708 15.999 3 O 0.58247523461952 0.76428411133708 0.44786585907048 15.999 4 O 0.91752476538048 0.05213414092952 0.73571588866292 15.999 5 O 0.05213414092952 0.73571588866292 0.91752476538048 15.999 6 O 0.73571588866292 0.91752476538048 0.05213414092952 15.999 7 O 0.23571588866292 0.55213414092952 0.41752476538048 15.999 8 O 0.55213414092952 0.41752476538048 0.23571588866292 15.999 9 O 0.41752476538048 0.23571588866292 0.55213414092952 15.999 10 O 0.08247523461952 0.94786585907048 0.26428411133708 15.999 11 O 0.26428411133708 0.08247523461953 0.94786585907048 15.999 12 O 0.94786585907048 0.26428411133708 0.08247523461952 15.999 13 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 14 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 15 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 16 Ru 0.50000000000000 0.50000000000000 0.50000000000000 101.070 17 Ba 0.75000000000000 0.10701250906394 0.39298749093606 137.327 18 Ba 0.10701250906394 0.39298749093606 0.75000000000000 137.327 19 Ba 0.25000000000000 0.89298749093606 0.60701250906394 137.327 20 Ba 0.89298749093606 0.60701250906394 0.25000000000000 137.327 21 Ba 0.39298749093606 0.75000000000000 0.10701250906394 137.327 22 Ba 0.60701250906394 0.25000000000000 0.89298749093606 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.075648891963397 0.000000000000000 0.000000000000000 b -5.037824445981698 8.725767900052832 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850037450000000 Atomic positions (fractional): 1 O 0.16607570966139 0.01573316705617 0.59820840167569 15.999 > 1 2 O 0.84965745739478 0.83392429033861 0.59820840167569 15.999 > 2 3 O 0.98426683294383 0.15034254260522 0.59820840167569 15.999 > 3 4 O 0.34906650038950 0.83274237632805 0.56845826499097 15.999 > 4 5 O 0.48367587593855 0.65093349961050 0.56845826499097 15.999 > 5 6 O 0.16725762367195 0.51632412406145 0.56845826499097 15.999 > 6 7 O 0.83392429033861 0.98426683294383 0.40179159832431 15.999 > 7 8 O 0.15034254260522 0.16607570966139 0.40179159832431 15.999 > 8 9 O 0.01573316705617 0.84965745739478 0.40179159832431 15.999 > 9 10 O 0.65093349961050 0.16725762367195 0.43154173500903 15.999 > 10 11 O 0.83274237632805 0.48367587593855 0.43154173500903 15.999 > 11 12 O 0.51632412406145 0.34906650038950 0.43154173500903 15.999 > 12 13 O 0.83274237632805 0.34906650038950 0.93154173500903 15.999 > 1 14 O 0.51632412406145 0.16725762367195 0.93154173500903 15.999 > 2 15 O 0.65093349961050 0.48367587593855 0.93154173500903 15.999 > 3 16 O 0.01573316705617 0.16607570966139 0.90179159832431 15.999 > 4 17 O 0.15034254260522 0.98426683294383 0.90179159832431 15.999 > 5 18 O 0.83392429033861 0.84965745739478 0.90179159832431 15.999 > 6 19 O 0.50059095700528 0.31760016627716 0.73512493165764 15.999 > 7 20 O 0.81700920927189 0.49940904299472 0.73512493165764 15.999 > 8 21 O 0.68239983372284 0.18299079072811 0.73512493165764 15.999 > 9 22 O 0.31760016627716 0.50059095700528 0.76487506834236 15.999 > 10 23 O 0.49940904299472 0.81700920927188 0.76487506834236 15.999 > 11 24 O 0.18299079072811 0.68239983372284 0.76487506834236 15.999 > 12 25 O 0.49940904299472 0.68239983372284 0.26487506834236 15.999 > 1 26 O 0.18299079072811 0.50059095700528 0.26487506834236 15.999 > 2 27 O 0.31760016627716 0.81700920927189 0.26487506834236 15.999 > 3 28 O 0.68239983372284 0.49940904299472 0.23512493165764 15.999 > 4 29 O 0.81700920927188 0.31760016627716 0.23512493165764 15.999 > 5 30 O 0.50059095700528 0.18299079072811 0.23512493165764 15.999 > 6 31 O 0.16725762367195 0.65093349961050 0.06845826499097 15.999 > 7 32 O 0.48367587593855 0.83274237632805 0.06845826499097 15.999 > 8 33 O 0.34906650038950 0.51632412406145 0.06845826499097 15.999 > 9 34 O 0.98426683294383 0.83392429033861 0.09820840167569 15.999 > 10 35 O 0.16607570966139 0.15034254260522 0.09820840167569 15.999 > 11 36 O 0.84965745739478 0.01573316705617 0.09820840167569 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 38 43 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 43 44 Ru 0.00000000000000 0.00000000000000 0.50000000000000 101.070 > 44 45 Ru 0.66666666666667 0.33333333333333 0.33333333333333 101.070 > 43 46 Ru 0.66666666666667 0.33333333333333 0.83333333333333 101.070 > 44 47 Ru 0.33333333333333 0.66666666666667 0.66666666666667 101.070 > 43 48 Ru 0.33333333333333 0.66666666666667 0.16666666666667 101.070 > 44 49 Ba 0.33333333333333 0.02367917573061 0.41666666666667 137.327 > 49 50 Ba 0.69034584239727 0.66666666666667 0.41666666666667 137.327 > 50 51 Ba 0.66666666666667 0.97632082426939 0.58333333333333 137.327 > 51 52 Ba 0.30965415760273 0.33333333333333 0.58333333333333 137.327 > 52 53 Ba 0.97632082426939 0.30965415760273 0.41666666666667 137.327 > 53 54 Ba 0.02367917573061 0.69034584239727 0.58333333333333 137.327 > 54 55 Ba 0.00000000000000 0.35701250906394 0.75000000000000 137.327 > 49 56 Ba 0.35701250906394 0.00000000000000 0.75000000000000 137.327 > 50 57 Ba 0.33333333333333 0.30965415760273 0.91666666666667 137.327 > 51 58 Ba 0.97632082426939 0.66666666666667 0.91666666666667 137.327 > 52 59 Ba 0.64298749093606 0.64298749093606 0.75000000000000 137.327 > 53 60 Ba 0.69034584239727 0.02367917573061 0.91666666666667 137.327 > 54 61 Ba 0.66666666666667 0.69034584239727 0.08333333333333 137.327 > 49 62 Ba 0.02367917573061 0.33333333333333 0.08333333333333 137.327 > 50 63 Ba 0.00000000000000 0.64298749093606 0.25000000000000 137.327 > 51 64 Ba 0.64298749093606 0.00000000000000 0.25000000000000 137.327 > 52 65 Ba 0.30965415760273 0.97632082426939 0.08333333333333 137.327 > 53 66 Ba 0.35701250906394 0.35701250906394 0.25000000000000 137.327 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 212.8581224 0.0000000 0.0000000 0.0000000 212.8581224 0.0000000 0.0000000 0.0000000 237.3632510 -------------------------- Born effective charges -------------------------- 1 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 2 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 3 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 4 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 5 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 6 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 7 O -2.6795209 -0.0564386 -0.6070634 0.1749913 -1.3202411 -0.1986347 -0.1700211 1.4841708 -3.0242295 8 O -1.7113959 -0.7339386 0.1315090 -0.5025086 -2.2883662 0.6250497 1.3703401 -0.5948428 -3.0242295 9 O -1.6087263 0.4432323 0.4755544 0.6746622 -2.3910358 -0.4264149 -1.2003190 -0.8893280 -3.0242295 10 O -1.7113959 0.7339386 -0.1315090 0.5025086 -2.2883662 0.6250497 -1.3703401 -0.5948428 -3.0242295 11 O -1.6087263 -0.4432323 -0.4755544 -0.6746622 -2.3910358 -0.4264149 1.2003190 -0.8893280 -3.0242295 12 O -2.6795209 0.0564386 0.6070634 -0.1749913 -1.3202411 -0.1986347 0.1700211 1.4841708 -3.0242295 13 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 14 Na 0.7111282 -0.0000000 0.0000000 0.0000000 0.7111282 0.0000000 -0.0000000 -0.0000000 1.7280576 15 Ru 2.9974745 0.9144862 0.0000000 -0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 16 Ru 2.9974745 -0.9144862 0.0000000 0.9144862 2.9974745 0.0000000 -0.0000000 -0.0000000 9.0426328 17 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 18 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 19 Ba 3.3176887 0.9597771 -0.4455746 0.9597771 2.2094336 -0.2572526 -0.4159239 -0.2401338 2.4582289 20 Ba 1.6553060 -0.0000000 -0.0000000 0.0000000 3.8718163 0.5145053 -0.0000000 0.4802676 2.4582289 21 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 22 Ba 3.3176887 -0.9597771 0.4455746 -0.9597771 2.2094336 -0.2572526 0.4159239 -0.2401338 2.4582289 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 299, Lambda: 0.92 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.944 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 10.283 ( 0.000 0.000 0.000) 0.000 10.283 ( 0.000 0.000 0.000) 0.000 10.388 ( 0.000 0.000 0.000) 0.000 10.388 ( 0.000 0.000 0.000) 0.000 10.822 ( 0.000 0.000 0.000) 0.000 10.822 ( 0.000 0.000 0.000) 0.000 11.139 ( 0.000 0.000 0.000) 0.000 11.278 ( 0.000 0.000 0.000) 0.000 11.278 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 0.000) 0.000 11.795 ( 0.000 0.000 0.000) 0.000 12.223 ( 0.000 0.000 0.000) 0.000 12.223 ( 0.000 0.000 0.000) 0.000 12.873 ( 0.000 0.000 0.000) 0.000 13.467 ( 0.000 0.000 0.000) 0.000 13.467 ( 0.000 0.000 0.000) 0.000 13.927 ( 0.000 0.000 0.000) 0.000 13.927 ( 0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.604 ( 0.000 0.000 0.000) 0.000 14.838 ( 0.000 0.000 0.000) 0.000 15.058 ( 0.000 0.000 0.000) 0.000 15.058 ( 0.000 0.000 0.000) 0.000 18.046 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 18.963 10.948 16.513) 27.426 0.611 ( 21.023 12.138 16.426) 29.311 1.004 ( 36.382 21.005 23.202) 47.991 2.503 ( -0.734 -0.424 -1.090) 1.381 2.504 ( 0.460 0.266 -1.726) 1.806 2.599 ( 0.074 0.043 -5.523) 5.523 2.725 ( -2.576 -1.487 0.704) 3.057 2.759 ( -2.778 -1.604 6.879) 7.590 2.836 ( -7.821 -4.515 -1.349) 9.131 2.947 ( 1.051 0.607 0.930) 1.529 3.084 ( 1.738 1.004 -7.249) 7.522 3.110 ( 2.759 1.593 -6.171) 6.945 3.383 ( 1.556 0.898 -0.533) 1.874 3.451 ( -0.116 -0.067 3.800) 3.802 3.464 ( 2.308 1.333 3.045) 4.047 3.836 ( -3.592 -2.074 -0.593) 4.189 3.853 ( -2.486 -1.435 0.266) 2.883 3.938 ( 1.339 0.773 0.588) 1.654 4.196 ( -2.471 -1.427 6.573) 7.166 4.807 ( 0.135 0.078 -1.335) 1.344 4.848 ( 2.761 1.594 -1.799) 3.661 4.909 ( 0.866 0.500 -9.025) 9.080 5.110 ( -1.446 -0.835 -2.925) 3.368 5.163 ( 1.845 1.065 -1.479) 2.593 5.230 ( -0.411 -0.237 3.703) 3.734 5.234 ( -0.273 -0.157 4.699) 4.709 5.609 ( 1.218 0.703 -1.267) 1.893 5.704 ( -1.614 -0.932 -3.023) 3.552 5.730 ( 0.224 0.129 -1.779) 1.797 6.164 ( -5.149 -2.973 -0.383) 5.957 6.779 ( -0.984 -0.568 2.131) 2.415 6.794 ( -1.529 -0.883 5.358) 5.642 7.100 ( -0.532 -0.307 -4.023) 4.069 7.121 ( 1.641 0.947 -4.309) 4.707 7.450 ( 0.036 0.021 8.760) 8.760 7.968 ( 1.458 0.842 -0.266) 1.705 8.123 ( -0.909 -0.525 0.616) 1.218 8.507 ( -2.681 -1.548 -0.234) 3.105 9.213 ( 0.938 0.542 4.080) 4.221 9.217 ( 1.985 1.146 3.125) 3.875 9.715 ( 0.880 0.508 -3.613) 3.753 9.730 ( 1.038 0.600 -1.495) 1.916 10.258 ( -1.909 -1.102 -2.632) 3.433 10.267 ( -1.152 -0.665 -0.575) 1.449 10.366 ( -0.371 -0.214 1.145) 1.222 10.398 ( -1.040 -0.601 2.182) 2.491 10.850 ( 2.871 1.658 -0.861) 3.425 10.907 ( 6.422 3.708 -0.582) 7.438 11.098 ( -3.742 -2.160 1.414) 4.546 11.214 ( -1.864 -1.076 -5.885) 6.266 11.324 ( 5.031 2.904 -0.908) 5.879 11.522 ( -0.933 -0.539 -6.399) 6.489 11.890 ( 0.313 0.181 11.426) 11.432 12.284 ( -1.592 -0.919 12.086) 12.225 12.324 ( -1.198 -0.692 15.623) 15.684 12.785 ( -6.276 -3.623 -6.356) 9.639 13.168 ( -6.585 -3.802 -19.327) 20.769 13.533 ( 5.597 3.231 -0.720) 6.503 13.822 ( -1.887 -1.089 -13.341) 13.518 14.099 ( 7.348 4.242 2.048) 8.728 14.099 ( 2.754 1.590 3.753) 4.919 14.533 ( -6.891 -3.978 4.430) 9.107 14.876 ( 3.520 2.032 -4.215) 5.856 15.049 ( -4.680 -2.702 3.880) 6.653 15.331 ( 15.575 8.992 17.836) 25.329 17.946 ( -6.198 -3.579 -6.798) 9.871 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 17.840 10.300 15.441) 25.745 1.178 ( 18.726 10.811 14.840) 26.225 1.887 ( 29.735 17.167 16.269) 37.994 2.381 ( -6.533 -3.772 -6.456) 9.930 2.399 ( -7.274 -4.200 -7.323) 11.144 2.585 ( 0.493 0.284 0.156) 0.590 2.654 ( -3.124 -1.803 -2.161) 4.205 2.739 ( -2.432 -1.404 3.824) 4.745 2.789 ( 1.437 0.830 3.594) 3.959 2.995 ( 1.110 0.641 2.285) 2.620 3.054 ( 1.999 1.154 -5.005) 5.512 3.138 ( 6.222 3.592 -2.455) 7.593 3.363 ( -3.538 -2.043 0.302) 4.097 3.453 ( -1.417 -0.818 -1.497) 2.217 3.539 ( 2.704 1.561 0.700) 3.200 3.745 ( -4.419 -2.551 -0.981) 5.196 3.797 ( -4.269 -2.465 1.891) 5.280 3.944 ( -1.450 -0.837 -1.192) 2.055 4.245 ( -4.054 -2.341 11.979) 12.861 4.681 ( -0.117 -0.067 -16.673) 16.673 4.885 ( 2.860 1.651 -1.145) 3.495 4.909 ( 4.020 2.321 -0.366) 4.657 5.041 ( -2.716 -1.568 -1.253) 3.377 5.153 ( -0.220 -0.127 -2.533) 2.546 5.301 ( 0.829 0.479 5.478) 5.561 5.313 ( 1.459 0.843 7.623) 7.807 5.618 ( -2.228 -1.286 -4.837) 5.479 5.621 ( 1.726 0.996 -2.122) 2.911 5.706 ( 1.366 0.789 -3.678) 4.002 6.029 ( -8.218 -4.744 -0.161) 9.490 6.795 ( -1.996 -1.152 5.276) 5.757 6.845 ( -1.941 -1.121 8.104) 8.408 7.026 ( -1.029 -0.594 -5.142) 5.278 7.088 ( 3.333 1.925 -9.054) 9.838 7.589 ( 0.020 0.012 13.207) 13.207 7.969 ( 1.026 0.593 -4.832) 4.975 8.134 ( 2.482 1.433 -0.134) 2.869 8.429 ( -4.832 -2.790 -0.571) 5.609 9.302 ( 1.148 0.663 6.887) 7.013 9.317 ( 2.717 1.568 5.425) 6.267 9.672 ( 0.864 0.499 -6.219) 6.299 9.715 ( 0.806 0.465 -4.745) 4.835 10.188 ( -2.018 -1.165 -0.748) 2.447 10.233 ( -1.523 -0.879 -0.674) 1.884 10.402 ( 2.276 1.314 0.282) 2.643 10.413 ( -0.527 -0.304 2.748) 2.814 10.868 ( 1.772 1.023 -4.346) 4.803 10.935 ( -2.929 -1.691 -0.060) 3.383 11.098 ( 1.925 1.111 0.905) 2.400 11.161 ( 0.321 0.185 1.135) 1.194 11.434 ( 0.818 0.472 -7.468) 7.528 11.436 ( 7.207 4.161 -1.343) 8.430 12.040 ( 0.519 0.300 11.071) 11.087 12.367 ( -6.345 -3.664 1.432) 7.466 12.479 ( -4.890 -2.823 18.026) 18.889 12.574 ( -5.527 -3.191 7.918) 10.170 12.929 ( 1.460 0.843 -14.360) 14.458 13.540 ( 5.656 3.265 -32.899) 33.541 13.682 ( -0.138 -0.080 10.931) 10.932 14.143 ( 0.968 0.559 -7.436) 7.520 14.251 ( 6.789 3.919 6.352) 10.089 14.535 ( -0.713 -0.411 8.776) 8.815 14.846 ( 0.715 0.413 -7.814) 7.857 14.978 ( -8.376 -4.836 4.574) 10.698 15.944 ( 20.679 11.939 22.927) 33.103 17.654 ( -11.885 -6.862 -12.959) 18.875 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 15.342 8.858 13.462) 22.250 1.664 ( 14.711 8.494 12.252) 20.944 2.046 ( -10.210 -5.895 -11.409) 16.406 2.097 ( -12.160 -7.021 -9.940) 17.204 2.495 ( 10.866 6.273 2.922) 12.882 2.586 ( -2.153 -1.243 -1.197) 2.759 2.642 ( 5.112 2.951 5.937) 8.372 2.760 ( -2.095 -1.209 2.990) 3.846 2.895 ( 4.074 2.352 2.008) 5.115 2.994 ( -2.420 -1.397 -4.667) 5.440 3.065 ( 5.073 2.929 3.504) 6.825 3.249 ( -6.488 -3.746 -4.137) 8.558 3.279 ( 8.071 4.660 1.539) 9.446 3.394 ( -4.001 -2.310 1.532) 4.868 3.573 ( 1.288 0.743 -0.173) 1.497 3.646 ( -3.889 -2.245 -2.962) 5.380 3.771 ( -1.722 -0.994 4.533) 4.950 3.848 ( -3.546 -2.047 -4.543) 6.116 4.335 ( -4.688 -2.706 16.848) 17.696 4.480 ( 3.233 1.866 -19.914) 20.261 4.926 ( 2.786 1.609 -0.862) 3.331 4.967 ( -1.343 -0.775 0.226) 1.567 5.015 ( 2.571 1.485 1.746) 3.445 5.098 ( -2.495 -1.440 -2.228) 3.642 5.394 ( 1.948 1.125 5.244) 5.706 5.440 ( 0.893 0.515 7.285) 7.358 5.518 ( -0.712 -0.411 -5.194) 5.259 5.578 ( -1.644 -0.949 -5.079) 5.422 5.742 ( 6.305 3.640 -2.225) 7.613 5.869 ( -8.574 -4.950 0.781) 9.931 6.835 ( -2.532 -1.462 8.454) 8.945 6.885 ( 1.761 1.017 -4.095) 4.572 6.974 ( -4.581 -2.645 8.292) 9.835 7.030 ( 4.679 2.701 -12.920) 14.005 7.751 ( -0.036 -0.021 13.033) 13.033 7.889 ( 0.210 0.121 -9.845) 9.848 8.210 ( 4.912 2.836 0.522) 5.696 8.320 ( -5.635 -3.253 -0.693) 6.543 9.406 ( 0.473 0.273 6.821) 6.842 9.425 ( 1.834 1.059 3.251) 3.880 9.611 ( 0.414 0.239 -4.039) 4.067 9.645 ( -0.625 -0.361 -6.047) 6.090 10.174 ( -0.015 -0.009 1.003) 1.003 10.198 ( -1.107 -0.639 -0.881) 1.553 10.437 ( -0.369 -0.213 2.092) 2.135 10.438 ( 1.800 1.039 -1.242) 2.422 10.846 ( 1.928 1.113 -3.463) 4.117 10.871 ( -3.932 -2.270 1.822) 4.892 11.149 ( 1.579 0.912 1.938) 2.662 11.191 ( -0.157 -0.091 -0.420) 0.457 11.414 ( 2.779 1.604 0.489) 3.246 11.491 ( 0.861 0.497 -4.280) 4.394 12.145 ( -1.715 -0.990 7.646) 7.898 12.201 ( -0.281 -0.162 -7.882) 7.889 12.583 ( -4.748 -2.741 15.588) 16.524 12.666 ( -0.965 -0.557 0.259) 1.144 12.908 ( 1.696 0.979 12.746) 12.896 13.205 ( 1.146 0.661 -30.409) 30.438 13.845 ( 4.822 2.784 6.799) 8.788 14.015 ( -4.149 -2.395 -6.841) 8.352 14.487 ( 6.865 3.964 9.782) 12.591 14.677 ( 6.763 3.905 3.442) 8.534 14.711 ( -3.572 -2.062 -9.925) 10.748 14.845 ( -9.310 -5.375 1.531) 10.858 16.605 ( 19.894 11.486 21.679) 31.586 17.194 ( -16.614 -9.592 -18.035) 26.330 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 13.862 20.905) 25.083 0.831 ( -0.000 16.629 21.717) 27.352 1.390 ( -0.000 29.188 33.079) 44.115 2.472 ( 0.000 -1.538 -2.716) 3.121 2.518 ( 0.000 2.784 -0.662) 2.862 2.536 ( 0.000 0.654 -4.084) 4.136 2.705 ( 0.000 -6.757 -0.679) 6.791 2.833 ( -0.000 -3.397 1.806) 3.848 2.898 ( -0.000 -1.648 1.851) 2.478 2.920 ( 0.000 0.820 -2.572) 2.699 2.990 ( 0.000 2.998 -9.707) 10.160 2.997 ( 0.000 1.567 -0.528) 1.654 3.359 ( 0.000 2.828 -3.149) 4.232 3.454 ( -0.000 -4.453 3.321) 5.555 3.554 ( -0.000 3.687 3.008) 4.758 3.838 ( 0.000 -4.027 -0.326) 4.040 3.839 ( 0.000 -2.723 -1.025) 2.909 3.952 ( -0.000 2.055 0.959) 2.268 4.310 ( -0.000 -2.821 12.287) 12.606 4.723 ( 0.000 -0.579 -16.456) 16.466 4.813 ( 0.000 0.550 -0.668) 0.866 4.847 ( -0.000 3.855 -0.073) 3.856 5.092 ( 0.000 -1.025 -1.541) 1.851 5.119 ( 0.000 -1.149 -1.885) 2.208 5.292 ( -0.000 0.258 7.043) 7.048 5.307 ( -0.000 0.482 5.273) 5.295 5.578 ( 0.000 0.374 -2.747) 2.772 5.673 ( 0.000 -0.307 -4.209) 4.221 5.684 ( 0.000 -0.823 -3.937) 4.022 6.157 ( 0.000 -5.375 -1.062) 5.479 6.800 ( -0.000 -3.869 4.694) 6.083 6.886 ( -0.000 3.073 3.834) 4.913 7.031 ( 0.000 -1.306 -6.884) 7.007 7.063 ( 0.000 0.805 -3.138) 3.239 7.589 ( -0.000 0.018 13.302) 13.302 7.950 ( 0.000 1.053 -3.131) 3.304 8.113 ( 0.000 -0.472 -1.515) 1.587 8.508 ( 0.000 -2.489 -0.115) 2.491 9.262 ( -0.000 0.196 6.642) 6.645 9.296 ( -0.000 2.990 6.883) 7.504 9.644 ( 0.000 -1.638 -5.435) 5.677 9.709 ( 0.000 2.823 -4.247) 5.099 10.234 ( 0.000 -2.353 -0.874) 2.510 10.278 ( 0.000 1.973 -1.342) 2.386 10.357 ( 0.000 -2.175 -1.209) 2.488 10.411 ( -0.000 -0.829 1.386) 1.615 10.863 ( -0.000 2.153 1.144) 2.438 10.889 ( 0.000 7.371 -2.550) 7.800 11.089 ( -0.000 -6.123 1.778) 6.375 11.235 ( -0.000 2.845 1.407) 3.174 11.249 ( 0.000 3.567 -4.705) 5.905 11.436 ( 0.000 -0.805 -6.946) 6.992 12.033 ( -0.000 0.764 11.115) 11.141 12.468 ( -0.000 -7.963 22.023) 23.419 12.546 ( -0.000 -4.378 11.071) 11.905 12.751 ( -0.000 1.319 0.908) 1.601 12.872 ( 0.000 -11.496 -22.694) 25.440 13.354 ( 0.000 17.781 -24.128) 29.972 13.747 ( 0.000 -13.545 2.063) 13.702 14.118 ( 0.000 10.271 -4.730) 11.308 14.149 ( -0.000 4.621 4.185) 6.234 14.557 ( -0.000 -6.159 3.142) 6.914 14.872 ( 0.000 5.489 -3.631) 6.581 15.253 ( -0.000 1.182 11.153) 11.216 15.459 ( -0.000 8.399 22.506) 24.022 17.826 ( 0.000 -6.981 -13.067) 14.815 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 11.524 11.444 18.485) 24.606 1.275 ( 8.590 14.844 17.797) 24.716 2.021 ( 8.140 18.904 19.844) 28.590 2.371 ( -5.432 -2.211 -5.533) 8.063 2.427 ( -8.210 0.886 -2.388) 8.596 2.578 ( 2.219 2.703 0.522) 3.535 2.640 ( -1.087 -2.995 -1.377) 3.470 2.774 ( 0.242 0.174 -0.749) 0.806 2.849 ( -2.738 -0.158 1.880) 3.325 2.930 ( 4.634 0.752 -6.080) 7.682 2.992 ( 3.203 1.617 -0.435) 3.614 3.094 ( 3.840 2.302 5.419) 7.029 3.332 ( 0.982 -0.723 -5.133) 5.276 3.436 ( -0.642 -5.540 1.089) 5.682 3.579 ( -2.159 2.092 0.376) 3.030 3.760 ( -3.350 -3.523 -1.568) 5.109 3.809 ( -0.070 -3.337 -0.279) 3.350 3.970 ( -1.807 2.079 0.056) 2.755 4.444 ( -2.425 -3.430 16.855) 17.370 4.477 ( -2.526 -0.334 -19.165) 19.333 4.831 ( 2.618 -0.151 -0.284) 2.638 4.904 ( 2.441 4.231 0.695) 4.934 5.047 ( -1.916 -2.157 -0.495) 2.928 5.106 ( 1.754 -1.770 -1.468) 2.892 5.373 ( -0.216 0.142 5.641) 5.647 5.399 ( 1.027 1.519 7.885) 8.095 5.558 ( 1.632 -0.287 -3.306) 3.698 5.590 ( -2.054 -0.466 -4.572) 5.034 5.638 ( 1.090 -0.239 -4.887) 5.013 6.061 ( -3.968 -6.355 -1.430) 7.627 6.818 ( 1.304 -1.664 -2.006) 2.914 6.890 ( -0.192 2.803 -4.532) 5.332 6.949 ( 0.694 -2.672 -4.020) 4.876 7.090 ( -2.476 0.427 9.240) 9.576 7.752 ( -0.042 -0.008 13.223) 13.223 7.885 ( 0.054 0.347 -8.979) 8.986 8.120 ( 1.446 1.741 0.578) 2.336 8.461 ( -3.263 -2.972 -0.044) 4.414 9.367 ( 1.186 -0.023 8.316) 8.400 9.414 ( -0.293 2.941 7.691) 8.240 9.568 ( 1.744 -1.763 -5.716) 6.231 9.663 ( -0.448 2.319 -6.352) 6.777 10.198 ( -1.996 -1.525 0.013) 2.512 10.244 ( -2.413 0.273 -1.070) 2.654 10.365 ( 3.977 1.356 -2.671) 4.978 10.423 ( 1.233 1.016 -0.537) 1.686 10.850 ( -2.565 2.102 -1.187) 3.523 10.933 ( 1.172 -0.034 0.056) 1.174 11.108 ( 1.082 -2.129 4.908) 5.458 11.195 ( -1.431 1.907 -1.177) 2.659 11.352 ( 3.902 2.665 1.276) 4.895 11.375 ( 1.878 2.784 -3.465) 4.825 12.165 ( 0.030 1.121 8.815) 8.886 12.337 ( -7.616 -5.964 -12.918) 16.139 12.570 ( 6.616 -9.891 -13.436) 17.948 12.694 ( -2.439 -11.650 18.999) 22.419 12.936 ( -1.557 5.188 17.023) 17.864 13.182 ( 0.249 9.222 -22.518) 24.335 13.727 ( 3.020 -3.949 3.686) 6.189 14.087 ( -1.951 6.212 -8.214) 10.481 14.314 ( 3.832 9.654 8.342) 13.322 14.571 ( 2.039 -3.108 3.021) 4.790 14.836 ( -3.347 4.355 -4.962) 7.402 15.231 ( -16.182 -1.008 10.241) 19.177 16.001 ( 20.245 9.627 21.719) 31.213 17.523 ( -6.035 -9.981 -18.295) 21.696 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 11.830 8.676 15.867) 21.609 1.711 ( 10.685 12.177 12.413) 20.409 2.039 ( -11.518 -4.806 -7.474) 14.547 2.131 ( -13.895 -2.165 -8.504) 16.434 2.496 ( 2.428 6.234 2.082) 7.007 2.591 ( -1.881 1.476 -1.221) 2.684 2.681 ( 3.492 -0.328 6.932) 7.768 2.843 ( -0.540 1.494 4.074) 4.373 2.886 ( 3.521 4.290 0.992) 5.638 2.941 ( 0.719 -3.063 -0.226) 3.155 3.053 ( 5.205 5.269 0.822) 7.452 3.215 ( 1.086 -0.840 -2.436) 2.796 3.259 ( 0.691 1.673 -0.944) 2.042 3.403 ( 1.749 -4.381 1.128) 4.850 3.553 ( -0.746 -3.355 0.271) 3.447 3.641 ( -5.185 -6.233 -2.251) 8.415 3.798 ( 0.263 2.073 -0.557) 2.163 3.916 ( -7.316 2.704 -0.592) 7.822 4.231 ( 0.930 1.683 -17.852) 17.955 4.592 ( -3.697 -3.215 19.186) 19.802 4.871 ( 3.823 -0.837 -0.183) 3.918 4.972 ( 0.390 -0.270 0.803) 0.932 5.019 ( 1.281 0.595 0.989) 1.724 5.090 ( -0.539 -0.802 -1.078) 1.448 5.419 ( 0.655 -0.705 -1.033) 1.412 5.474 ( -2.533 -0.498 -3.785) 4.582 5.526 ( 1.173 0.894 7.396) 7.542 5.554 ( -1.308 -0.815 0.433) 1.600 5.638 ( 6.425 2.330 -3.340) 7.607 5.925 ( -5.533 -5.903 -0.932) 8.144 6.741 ( 3.179 -1.261 -10.902) 11.425 6.851 ( 2.678 5.186 -11.802) 13.166 6.951 ( -1.583 -4.219 9.853) 10.834 7.176 ( -4.593 -0.213 11.940) 12.795 7.752 ( -0.106 0.087 -12.746) 12.746 7.895 ( -0.161 0.010 10.309) 10.311 8.187 ( 3.323 2.734 1.430) 4.534 8.372 ( -5.570 -2.944 0.004) 6.300 9.410 ( -0.009 -1.573 -4.778) 5.030 9.480 ( -1.639 0.009 4.165) 4.476 9.604 ( 0.336 0.644 -1.384) 1.563 9.609 ( 2.041 2.042 6.246) 6.881 10.161 ( -0.018 -0.918 -2.081) 2.274 10.209 ( -1.980 -0.121 0.327) 2.010 10.398 ( 2.974 3.224 -3.648) 5.705 10.457 ( 1.668 3.489 -0.516) 3.901 10.815 ( -1.381 -0.221 -1.251) 1.876 10.924 ( -2.620 -2.047 2.825) 4.363 11.165 ( 1.280 -0.130 2.283) 2.621 11.179 ( -0.308 -1.548 -0.442) 1.639 11.405 ( 4.331 2.281 1.187) 5.037 11.453 ( 1.069 1.362 1.729) 2.447 12.114 ( -0.987 0.629 -8.347) 8.429 12.255 ( -1.692 0.741 5.947) 6.227 12.394 ( 7.125 -8.458 -17.263) 20.502 12.712 ( -4.716 -1.622 -2.393) 5.531 12.946 ( 0.701 -4.316 -5.320) 6.886 13.260 ( -2.868 1.772 25.039) 25.265 13.821 ( 6.788 1.373 0.152) 6.927 14.000 ( -4.221 3.419 -3.299) 6.355 14.545 ( 3.770 4.151 2.306) 6.063 14.627 ( 0.566 6.968 2.020) 7.277 14.766 ( -2.605 3.511 0.750) 4.435 15.066 ( -18.650 -2.722 6.738) 20.016 16.626 ( 22.210 8.710 17.955) 29.859 17.060 ( -11.426 -12.450 -22.157) 27.865 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -18.307 -6.634 -8.639) 21.302 1.713 ( -18.154 -3.468 -8.934) 20.528 2.104 ( 8.640 7.356 10.337) 15.350 2.123 ( 11.551 8.523 11.173) 18.191 2.526 ( 0.913 0.681 -2.584) 2.824 2.594 ( -1.139 3.369 0.399) 3.578 2.704 ( -7.716 -5.618 -0.719) 9.571 2.766 ( -9.822 -3.202 0.820) 10.364 2.896 ( -0.551 -0.744 -2.387) 2.560 2.984 ( 1.986 -2.105 1.088) 3.091 3.092 ( -3.998 1.790 -2.356) 4.973 3.201 ( 4.359 0.244 -1.400) 4.585 3.320 ( 0.574 1.252 0.550) 1.483 3.368 ( -2.180 0.865 -0.377) 2.375 3.550 ( 4.915 -3.682 1.880) 6.423 3.576 ( 5.732 -4.273 0.334) 7.157 3.782 ( -5.408 4.797 -1.617) 7.408 3.899 ( 0.250 4.790 2.167) 5.263 4.114 ( 4.449 2.112 -11.695) 12.689 4.742 ( -3.295 -1.979 16.808) 17.242 4.916 ( 2.996 -2.172 0.200) 3.706 4.954 ( -0.499 -1.740 1.662) 2.457 5.036 ( -2.048 -0.029 -0.954) 2.260 5.104 ( 1.758 1.788 2.138) 3.295 5.335 ( -1.008 -2.507 -6.017) 6.596 5.387 ( -3.046 0.197 -5.334) 6.146 5.583 ( -0.257 0.410 5.368) 5.390 5.622 ( 0.992 0.047 4.278) 4.392 5.756 ( 9.721 3.238 -1.088) 10.303 5.805 ( -4.598 -3.985 0.518) 6.107 6.662 ( 5.564 -2.414 -9.211) 11.028 6.796 ( 2.062 5.510 -9.618) 11.274 7.025 ( -0.874 -2.139 8.777) 9.076 7.228 ( -5.820 -0.922 9.525) 11.200 7.591 ( -0.141 0.033 -13.025) 13.026 7.991 ( -0.500 -0.009 6.346) 6.366 8.265 ( -6.087 -2.354 -0.037) 6.527 8.285 ( 4.647 2.754 1.320) 5.560 9.319 ( -0.251 -1.881 -6.200) 6.483 9.422 ( -3.994 0.772 -4.067) 5.752 9.664 ( 0.958 -2.084 7.119) 7.479 9.737 ( 0.165 2.160 7.419) 7.729 10.133 ( 1.874 -1.007 -2.878) 3.579 10.201 ( -0.128 0.788 0.573) 0.983 10.401 ( 0.463 2.106 -3.925) 4.478 10.495 ( -2.073 3.697 0.929) 4.339 10.787 ( 3.516 -1.639 -3.145) 4.994 10.923 ( -1.903 -0.364 4.763) 5.142 11.160 ( -1.100 -1.749 2.173) 2.998 11.183 ( -0.092 1.202 -2.216) 2.523 11.479 ( -1.477 -1.279 7.330) 7.586 11.501 ( 3.277 -0.951 -0.393) 3.435 12.049 ( 0.270 2.323 -8.149) 8.478 12.239 ( 6.278 -5.077 -12.360) 14.764 12.304 ( 0.001 0.856 3.458) 3.562 12.542 ( -1.352 7.099 -16.429) 17.948 12.948 ( 0.116 -10.763 12.494) 16.491 13.474 ( 1.087 0.957 5.594) 5.778 13.897 ( -0.748 -2.697 9.592) 9.992 14.031 ( 0.906 5.392 5.911) 8.052 14.458 ( -5.792 -0.725 -7.427) 9.446 14.684 ( 0.003 3.377 -5.571) 6.515 14.860 ( -13.529 -2.608 5.547) 14.853 14.931 ( -1.440 12.018 11.969) 17.023 16.474 ( -15.582 -14.253 -24.326) 32.214 17.182 ( 20.571 6.489 12.808) 25.086 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -23.211 -6.422 -7.607) 25.256 1.275 ( -23.611 -3.581 -7.953) 25.170 2.173 ( -36.367 -6.921 -3.465) 37.181 2.396 ( 6.263 5.112 5.221) 9.624 2.445 ( 5.913 6.307 7.133) 11.208 2.535 ( 4.002 -2.063 -1.384) 4.710 2.637 ( 2.045 0.405 -3.063) 3.706 2.703 ( -1.121 -0.296 1.459) 1.864 2.798 ( -5.215 -0.979 -2.746) 5.975 2.940 ( 1.331 -2.057 -3.553) 4.316 3.109 ( 0.096 -2.846 4.077) 4.973 3.183 ( -0.217 0.595 -1.541) 1.666 3.329 ( 0.871 4.037 -1.008) 4.252 3.446 ( 2.213 -1.647 2.446) 3.687 3.570 ( 0.489 -2.007 1.036) 2.311 3.689 ( 8.742 0.189 -0.248) 8.748 3.743 ( -1.648 3.015 -0.535) 3.478 3.959 ( 0.350 1.917 0.567) 2.029 4.088 ( 4.587 1.235 -5.925) 7.594 4.843 ( -2.415 0.303 5.705) 6.203 4.901 ( -1.267 -3.226 2.446) 4.243 4.999 ( -4.090 0.143 3.524) 5.400 5.014 ( 4.564 1.045 0.905) 4.768 5.158 ( 1.537 -1.263 2.155) 2.933 5.238 ( -0.744 -0.618 -5.639) 5.722 5.284 ( -3.572 0.297 -3.061) 4.713 5.641 ( -0.337 -0.871 1.777) 2.007 5.657 ( 0.941 0.851 2.274) 2.604 5.752 ( -1.945 -1.250 1.538) 2.777 5.921 ( 10.602 2.373 -0.090) 10.865 6.645 ( 6.696 -1.950 -5.005) 8.585 6.772 ( 1.475 3.808 -4.876) 6.360 7.092 ( -0.208 -0.619 5.045) 5.087 7.225 ( -5.615 -0.954 4.894) 7.509 7.453 ( -0.152 0.019 -8.687) 8.689 8.029 ( -1.697 -0.230 2.415) 2.961 8.171 ( -4.501 -1.158 -0.122) 4.649 8.386 ( 5.029 1.741 0.702) 5.368 9.237 ( -0.734 -1.239 -3.737) 4.005 9.322 ( -4.543 0.392 -2.729) 5.314 9.724 ( -0.046 -2.412 4.448) 5.060 9.800 ( -2.766 1.558 3.077) 4.421 10.152 ( 4.599 -0.768 0.054) 4.663 10.230 ( 1.367 1.940 0.869) 2.528 10.355 ( -0.423 -0.848 -3.833) 3.949 10.464 ( -5.618 1.593 0.266) 5.846 10.830 ( 7.250 -1.122 -1.744) 7.541 10.970 ( -0.834 1.942 3.573) 4.151 11.147 ( -4.475 -0.913 1.504) 4.809 11.181 ( 0.347 2.383 3.274) 4.064 11.441 ( -1.162 -4.681 -6.613) 8.184 11.557 ( -2.272 -1.492 10.121) 10.480 11.927 ( -1.940 1.562 -10.873) 11.155 12.169 ( 4.974 -3.756 -6.905) 9.302 12.323 ( -0.699 3.686 -7.355) 8.257 12.538 ( 7.451 5.698 2.895) 9.817 13.052 ( 3.101 -7.103 13.711) 15.750 13.435 ( 3.540 0.898 -14.457) 14.911 14.044 ( -7.017 -3.834 24.286) 25.569 14.173 ( 4.798 3.435 3.309) 6.765 14.282 ( -7.812 -1.752 -2.397) 8.357 14.490 ( -10.989 1.262 -10.603) 15.323 14.853 ( 3.751 0.866 0.270) 3.860 15.122 ( -7.727 12.398 13.423) 19.839 15.825 ( -17.291 -14.777 -23.381) 32.619 17.609 ( 16.994 3.463 6.704) 18.594 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -26.204 0.000 0.000) 26.204 0.831 ( -27.876 0.000 0.000) 27.876 1.475 ( -48.726 0.000 0.000) 48.726 2.512 ( 1.549 -0.000 -0.000) 1.549 2.522 ( -0.941 0.000 0.000) 0.941 2.633 ( 5.404 -0.000 -0.000) 5.404 2.658 ( 6.171 -0.000 -0.000) 6.171 2.693 ( -3.627 0.000 0.000) 3.627 2.766 ( 5.168 -0.000 -0.000) 5.168 2.934 ( 1.434 -0.000 -0.000) 1.434 3.131 ( 0.351 -0.000 -0.000) 0.351 3.166 ( -1.534 0.000 0.000) 1.534 3.360 ( 2.130 -0.000 -0.000) 2.130 3.436 ( -2.341 0.000 0.000) 2.341 3.535 ( -5.613 0.000 0.000) 5.613 3.784 ( 4.850 -0.000 -0.000) 4.850 3.794 ( 5.946 -0.000 -0.000) 5.946 3.955 ( -1.529 0.000 0.000) 1.529 4.117 ( 3.749 -0.000 -0.000) 3.749 4.829 ( -2.028 0.000 0.000) 2.028 4.890 ( -1.846 0.000 0.000) 1.846 4.982 ( -2.227 0.000 0.000) 2.227 5.108 ( 5.094 -0.000 -0.000) 5.094 5.175 ( -0.723 0.000 0.000) 0.723 5.177 ( -0.749 0.000 0.000) 0.749 5.234 ( -1.331 0.000 0.000) 1.331 5.629 ( -1.109 0.000 0.000) 1.109 5.706 ( 2.030 -0.000 -0.000) 2.030 5.740 ( -0.642 0.000 0.000) 0.642 6.074 ( 9.103 -0.000 -0.000) 9.103 6.696 ( 5.484 -0.000 -0.000) 5.484 6.775 ( 0.596 -0.000 -0.000) 0.596 7.122 ( 0.309 -0.000 -0.000) 0.309 7.181 ( -3.840 0.000 0.000) 3.840 7.396 ( -0.107 0.000 0.000) 0.107 8.001 ( -3.256 0.000 0.000) 3.256 8.123 ( -1.728 0.000 0.000) 1.728 8.465 ( 4.315 -0.000 -0.000) 4.315 9.195 ( -0.985 0.000 0.000) 0.985 9.244 ( -4.106 0.000 0.000) 4.106 9.735 ( -0.427 0.000 0.000) 0.427 9.777 ( -3.117 0.000 0.000) 3.117 10.225 ( 4.520 -0.000 -0.000) 4.520 10.297 ( 3.799 -0.000 -0.000) 3.799 10.301 ( -0.675 0.000 0.000) 0.675 10.401 ( -3.345 0.000 0.000) 3.345 10.877 ( 0.156 -0.000 -0.000) 0.156 11.020 ( 4.294 -0.000 -0.000) 4.294 11.042 ( -10.174 0.000 0.000) 10.174 11.274 ( 0.948 -0.000 -0.000) 0.948 11.322 ( -0.998 0.000 0.000) 0.998 11.586 ( -2.613 0.000 0.000) 2.613 11.826 ( -1.740 0.000 0.000) 1.740 12.165 ( 3.382 -0.000 -0.000) 3.382 12.252 ( -2.075 0.000 0.000) 2.075 12.735 ( 9.541 -0.000 -0.000) 9.541 13.266 ( 9.879 -0.000 -0.000) 9.879 13.332 ( 4.308 -0.000 -0.000) 4.308 14.109 ( -7.311 0.000 0.000) 7.311 14.139 ( -12.321 0.000 0.000) 12.321 14.184 ( -10.777 0.000 0.000) 10.777 14.363 ( 11.439 -0.000 -0.000) 11.439 14.920 ( 3.881 -0.000 -0.000) 3.881 15.215 ( -15.997 0.000 0.000) 15.997 15.271 ( -10.265 0.000 0.000) 10.265 17.872 ( 12.039 -0.000 -0.000) 12.039 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -0.000 11.956 16.931) 20.727 1.556 ( -0.000 13.505 17.114) 21.801 2.218 ( -0.000 2.155 0.393) 2.191 2.370 ( 0.000 2.609 -1.423) 2.972 2.518 ( 0.000 1.617 -2.881) 3.304 2.609 ( -0.000 -2.360 0.918) 2.532 2.667 ( -0.000 7.436 11.284) 13.514 2.763 ( 0.000 5.180 -2.239) 5.644 2.820 ( 0.000 4.307 -5.526) 7.006 2.858 ( -0.000 0.191 0.491) 0.527 2.993 ( -0.000 1.688 0.686) 1.822 3.166 ( -0.000 0.769 7.431) 7.470 3.236 ( 0.000 -5.423 -5.218) 7.526 3.404 ( 0.000 -4.953 -0.038) 4.953 3.587 ( 0.000 -2.518 -1.568) 2.967 3.736 ( 0.000 -6.441 -0.707) 6.480 3.782 ( 0.000 3.798 -2.183) 4.381 4.002 ( 0.000 3.261 -1.288) 3.506 4.287 ( 0.000 -0.415 -14.919) 14.925 4.653 ( -0.000 -3.803 19.182) 19.555 4.804 ( 0.000 -0.768 -0.580) 0.962 4.927 ( -0.000 3.075 1.332) 3.351 5.043 ( 0.000 -3.291 -0.552) 3.337 5.063 ( -0.000 -0.968 0.670) 1.177 5.414 ( 0.000 -1.241 0.058) 1.242 5.487 ( -0.000 1.527 3.486) 3.806 5.505 ( 0.000 0.076 -2.100) 2.101 5.567 ( 0.000 0.231 -2.095) 2.108 5.579 ( -0.000 -1.027 1.056) 1.473 6.009 ( 0.000 -6.549 -2.532) 7.021 6.693 ( 0.000 -0.327 -12.894) 12.898 6.811 ( 0.000 4.198 -9.676) 10.547 6.977 ( -0.000 -5.549 9.819) 11.278 7.247 ( -0.000 1.055 11.445) 11.494 7.754 ( 0.000 0.081 -12.635) 12.635 7.897 ( -0.000 0.014 10.437) 10.437 8.140 ( -0.000 2.127 1.704) 2.725 8.463 ( 0.000 -2.792 0.215) 2.800 9.411 ( 0.000 -2.464 -3.510) 4.288 9.517 ( -0.000 -0.084 6.931) 6.931 9.551 ( -0.000 3.191 8.602) 9.175 9.605 ( 0.000 1.775 -6.074) 6.328 10.218 ( 0.000 0.586 -1.770) 1.865 10.258 ( 0.000 -1.882 -1.897) 2.672 10.278 ( 0.000 2.259 -1.942) 2.979 10.407 ( 0.000 4.515 -3.409) 5.658 10.893 ( -0.000 0.435 0.183) 0.472 10.935 ( -0.000 0.690 2.658) 2.746 11.153 ( -0.000 -2.658 5.958) 6.524 11.169 ( 0.000 0.393 -3.923) 3.942 11.335 ( 0.000 1.997 -3.484) 4.016 11.417 ( -0.000 1.817 7.434) 7.653 12.205 ( 0.000 -3.709 -12.042) 12.600 12.209 ( 0.000 -5.912 -11.636) 13.052 12.288 ( -0.000 0.768 2.900) 3.000 12.857 ( 0.000 8.835 -26.057) 27.514 12.870 ( -0.000 -16.497 21.266) 26.915 13.313 ( -0.000 -2.776 23.457) 23.620 13.714 ( -0.000 3.025 -0.192) 3.031 14.049 ( 0.000 6.462 -9.167) 11.216 14.535 ( -0.000 16.488 14.635) 22.047 14.567 ( -0.000 -1.588 2.162) 2.683 14.824 ( 0.000 2.745 -5.390) 6.048 15.492 ( -0.000 -1.481 8.040) 8.175 16.153 ( -0.000 8.879 19.665) 21.577 17.226 ( 0.000 -12.687 -22.372) 25.719 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 7.886 9.329 12.664) 17.595 1.864 ( 3.199 10.561 11.566) 15.986 2.100 ( -9.130 -2.105 -3.609) 10.041 2.252 ( -14.133 0.160 -3.517) 14.565 2.515 ( 0.346 3.450 -1.493) 3.775 2.629 ( -1.549 1.989 -0.630) 2.598 2.674 ( 3.036 -3.329 1.673) 4.806 2.823 ( 3.761 0.295 -0.906) 3.880 2.866 ( 2.810 3.504 -1.448) 4.719 2.993 ( 1.200 -3.510 -1.877) 4.157 3.044 ( 3.239 9.082 9.064) 13.234 3.129 ( 1.709 -2.029 -5.437) 6.049 3.278 ( 2.606 1.418 4.892) 5.721 3.354 ( -0.512 -4.147 0.321) 4.191 3.523 ( -0.842 -5.407 -1.640) 5.712 3.640 ( -4.917 -6.857 -1.043) 8.502 3.824 ( 0.874 7.526 0.029) 7.577 3.990 ( 0.251 2.952 -4.616) 5.485 4.106 ( -6.677 1.265 -7.223) 9.917 4.792 ( 0.534 -1.231 2.628) 2.951 4.845 ( 0.384 -3.215 13.171) 13.563 4.974 ( 1.059 0.123 1.338) 1.711 5.013 ( -0.175 -1.485 0.489) 1.573 5.086 ( 0.932 0.036 2.150) 2.344 5.353 ( -0.377 -2.496 -5.587) 6.131 5.457 ( -1.462 -0.161 -3.706) 3.987 5.515 ( 4.641 0.481 -2.596) 5.339 5.614 ( 0.007 0.801 4.996) 5.060 5.625 ( -0.824 0.457 6.831) 6.896 5.911 ( -2.171 -5.255 -2.328) 6.144 6.545 ( 2.156 -1.098 -12.125) 12.364 6.746 ( 1.088 4.075 -8.004) 9.047 7.052 ( -0.677 -3.701 9.178) 9.920 7.364 ( -2.879 0.577 9.679) 10.115 7.595 ( -0.106 0.049 -12.980) 12.981 8.000 ( -0.149 0.083 6.693) 6.695 8.191 ( 1.729 2.073 1.733) 3.207 8.419 ( -3.551 -2.290 0.170) 4.229 9.320 ( 0.026 -2.297 -5.958) 6.385 9.521 ( -2.416 1.337 -4.498) 5.278 9.636 ( 0.652 -0.775 8.903) 8.961 9.703 ( 1.556 2.382 9.158) 9.590 10.130 ( -1.879 0.083 -5.773) 6.072 10.234 ( -1.751 -1.477 0.136) 2.295 10.337 ( 4.897 4.317 -1.266) 6.649 10.430 ( 2.891 5.727 -3.344) 7.234 10.851 ( -5.437 -1.019 -0.396) 5.546 10.973 ( -0.137 -0.941 2.676) 2.840 11.146 ( 1.253 0.244 -0.794) 1.504 11.168 ( 0.347 -3.298 -0.048) 3.317 11.344 ( 4.441 0.551 -2.584) 5.168 11.521 ( -0.422 -1.793 10.324) 10.487 12.036 ( 0.070 0.702 -7.651) 7.684 12.098 ( 2.630 -1.945 -8.921) 9.502 12.348 ( -0.997 1.324 3.980) 4.311 12.598 ( -1.531 5.880 -22.180) 22.997 12.944 ( -0.180 -15.593 13.309) 20.502 13.534 ( -2.828 -4.925 18.202) 19.068 13.757 ( 2.900 5.790 -3.012) 7.141 14.029 ( 3.590 4.727 -1.911) 6.236 14.552 ( -2.461 1.103 -1.993) 3.354 14.750 ( -4.084 3.408 -2.141) 5.734 14.921 ( 1.719 16.191 18.548) 24.680 15.408 ( -18.054 -1.596 5.678) 18.992 16.574 ( 18.366 6.026 12.799) 23.182 16.786 ( -5.549 -14.635 -24.405) 28.993 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -16.077 -1.631 -4.611) 16.804 1.912 ( -21.021 -1.128 -2.228) 21.169 2.115 ( 11.217 7.741 5.403) 14.661 2.199 ( 4.972 3.857 9.965) 11.785 2.511 ( -1.402 2.801 -2.635) 4.093 2.612 ( 0.224 -0.255 0.583) 0.675 2.719 ( 0.807 -2.108 0.704) 2.365 2.852 ( -0.570 -1.162 -2.051) 2.425 2.864 ( -1.692 -0.264 -1.071) 2.020 2.945 ( 1.993 -4.945 -1.484) 5.534 3.094 ( 2.197 -0.259 -2.277) 3.175 3.197 ( -3.174 5.316 1.855) 6.463 3.344 ( 2.886 1.615 3.565) 4.863 3.411 ( -5.986 -4.560 -2.697) 7.993 3.423 ( 6.466 2.270 -0.146) 6.855 3.504 ( -0.514 -6.864 0.086) 6.884 3.896 ( -1.881 5.093 1.678) 5.683 3.967 ( -6.133 1.732 -1.584) 6.566 3.975 ( 2.915 2.011 -4.212) 5.503 4.825 ( 3.736 -0.792 0.010) 3.819 4.943 ( -2.490 -2.525 7.468) 8.267 4.981 ( -1.568 -1.298 1.983) 2.842 5.030 ( 2.557 0.983 0.231) 2.750 5.135 ( -0.045 0.481 3.340) 3.375 5.260 ( -0.735 -2.111 -4.426) 4.958 5.383 ( -2.846 -0.153 -2.762) 3.969 5.586 ( 6.921 0.428 -0.767) 6.976 5.661 ( -0.752 -0.059 2.882) 2.979 5.699 ( 0.838 1.200 3.808) 4.080 5.825 ( -2.430 -2.681 -0.568) 3.663 6.465 ( 4.958 -1.198 -7.207) 8.829 6.719 ( 1.804 2.845 -4.529) 5.645 7.109 ( -0.799 -1.655 5.384) 5.689 7.398 ( -5.469 -0.057 5.281) 7.603 7.459 ( -0.223 0.068 -8.529) 8.533 8.055 ( -0.451 0.070 3.083) 3.117 8.260 ( 3.404 1.426 1.025) 3.830 8.336 ( -5.826 -1.336 0.029) 5.978 9.246 ( -0.010 -1.256 -3.584) 3.798 9.443 ( -3.456 0.810 -2.711) 4.466 9.723 ( -0.094 -1.673 5.932) 6.164 9.840 ( 0.264 1.702 7.290) 7.491 10.055 ( 1.462 -0.245 -5.263) 5.467 10.208 ( -0.105 -0.767 -0.038) 0.775 10.394 ( -0.917 4.764 -1.897) 5.209 10.516 ( 6.806 3.419 0.331) 7.623 10.726 ( -5.684 -3.099 -2.924) 7.104 10.990 ( -0.704 -0.772 3.399) 3.556 11.142 ( 2.316 0.483 -3.304) 4.064 11.195 ( 1.437 -0.634 4.059) 4.353 11.356 ( 4.785 -2.075 -6.242) 8.134 11.630 ( -2.523 -2.252 13.420) 13.839 11.971 ( -0.717 2.383 -9.073) 9.408 12.039 ( 3.484 -0.731 -4.522) 5.755 12.367 ( -1.892 1.471 -0.305) 2.416 12.433 ( 1.272 4.131 -8.643) 9.664 12.969 ( 1.653 -10.598 8.193) 13.497 13.519 ( -8.236 1.395 -2.010) 8.592 13.853 ( 7.925 -0.436 2.243) 8.248 14.199 ( 7.056 1.924 9.478) 11.972 14.464 ( -5.276 0.326 -3.443) 6.308 14.674 ( -5.264 2.419 -3.892) 6.979 15.153 ( -20.374 -2.152 4.210) 20.915 15.297 ( -4.509 17.992 19.729) 27.079 16.232 ( -10.399 -16.236 -25.192) 31.723 17.034 ( 21.953 3.292 6.750) 23.202 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -22.713 0.000 0.000) 22.713 1.562 ( -23.882 0.000 0.000) 23.882 2.349 ( 11.205 -0.000 -0.000) 11.205 2.377 ( 6.377 -0.000 -0.000) 6.377 2.498 ( 1.542 -0.000 -0.000) 1.542 2.589 ( -3.212 0.000 0.000) 3.212 2.643 ( -24.885 0.000 0.000) 24.885 2.759 ( 3.438 -0.000 -0.000) 3.438 2.784 ( -5.101 0.000 0.000) 5.101 2.921 ( -2.264 0.000 0.000) 2.264 3.099 ( 1.491 -0.000 -0.000) 1.491 3.172 ( -0.437 0.000 0.000) 0.437 3.349 ( -0.680 0.000 0.000) 0.680 3.422 ( 2.330 -0.000 -0.000) 2.330 3.518 ( 4.485 -0.000 -0.000) 4.485 3.544 ( 10.488 -0.000 -0.000) 10.488 3.834 ( -7.606 0.000 0.000) 7.606 3.957 ( 1.803 -0.000 -0.000) 1.803 4.004 ( 3.030 -0.000 -0.000) 3.030 4.873 ( 2.108 -0.000 -0.000) 2.108 4.939 ( -2.311 0.000 0.000) 2.311 4.971 ( 0.911 -0.000 -0.000) 0.911 5.068 ( -0.599 0.000 0.000) 0.599 5.156 ( 0.398 -0.000 -0.000) 0.398 5.207 ( -1.145 0.000 0.000) 1.145 5.319 ( -3.506 0.000 0.000) 3.506 5.656 ( 2.146 -0.000 -0.000) 2.146 5.660 ( -1.176 0.000 0.000) 1.176 5.783 ( -2.044 0.000 0.000) 2.044 5.787 ( 8.528 -0.000 -0.000) 8.528 6.503 ( 7.041 -0.000 -0.000) 7.041 6.732 ( 2.100 -0.000 -0.000) 2.100 7.126 ( -0.577 0.000 0.000) 0.577 7.342 ( -6.673 0.000 0.000) 6.673 7.400 ( -0.187 0.000 0.000) 0.187 8.063 ( -1.001 0.000 0.000) 1.001 8.243 ( -6.219 0.000 0.000) 6.219 8.330 ( 4.553 -0.000 -0.000) 4.553 9.217 ( -0.353 0.000 0.000) 0.353 9.373 ( -4.422 0.000 0.000) 4.422 9.746 ( -0.401 0.000 0.000) 0.401 9.872 ( -2.912 0.000 0.000) 2.912 10.071 ( 5.095 -0.000 -0.000) 5.095 10.221 ( 1.828 -0.000 -0.000) 1.828 10.358 ( -3.407 0.000 0.000) 3.407 10.575 ( -7.665 0.000 0.000) 7.665 10.681 ( 10.046 -0.000 -0.000) 10.046 11.010 ( -0.401 0.000 0.000) 0.401 11.164 ( 1.936 -0.000 -0.000) 1.936 11.264 ( 0.735 -0.000 -0.000) 0.735 11.309 ( 1.454 -0.000 -0.000) 1.454 11.684 ( -3.820 0.000 0.000) 3.820 11.869 ( -1.436 0.000 0.000) 1.436 12.066 ( 3.573 -0.000 -0.000) 3.573 12.328 ( -2.643 0.000 0.000) 2.643 12.476 ( 6.171 -0.000 -0.000) 6.171 13.030 ( 5.655 -0.000 -0.000) 5.655 13.380 ( -7.088 0.000 0.000) 7.088 13.999 ( 10.534 -0.000 -0.000) 10.534 14.348 ( -7.407 0.000 0.000) 7.407 14.387 ( 2.955 -0.000 -0.000) 2.955 14.525 ( -10.545 0.000 0.000) 10.545 14.915 ( -12.414 0.000 0.000) 12.414 15.530 ( -7.419 0.000 0.000) 7.419 15.701 ( -15.286 0.000 0.000) 15.286 17.395 ( 20.679 -0.000 -0.000) 20.679 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -0.000 5.918 7.441) 9.507 2.014 ( -0.000 5.090 2.337) 5.601 2.149 ( -0.000 0.885 3.819) 3.920 2.379 ( 0.000 1.408 -1.432) 2.008 2.545 ( -0.000 5.039 2.618) 5.679 2.617 ( -0.000 0.498 0.929) 1.054 2.630 ( 0.000 -2.468 -2.909) 3.815 2.787 ( 0.000 -1.160 -0.071) 1.162 2.852 ( 0.000 -1.769 -1.667) 2.431 2.854 ( 0.000 0.013 -6.834) 6.834 3.021 ( 0.000 -5.076 -3.438) 6.130 3.210 ( -0.000 5.998 5.651) 8.241 3.306 ( -0.000 0.754 3.247) 3.333 3.350 ( -0.000 -2.429 1.052) 2.648 3.463 ( 0.000 -3.922 -2.282) 4.538 3.629 ( 0.000 -3.942 -0.119) 3.944 3.893 ( -0.000 6.941 1.450) 7.091 3.926 ( 0.000 1.759 -5.188) 5.478 4.149 ( 0.000 1.120 -0.331) 1.168 4.766 ( 0.000 -1.160 -0.532) 1.276 4.945 ( -0.000 0.897 2.840) 2.978 5.000 ( -0.000 -2.641 4.981) 5.638 5.011 ( -0.000 -0.884 0.485) 1.008 5.131 ( -0.000 -0.150 5.714) 5.715 5.273 ( 0.000 -1.995 -4.550) 4.969 5.422 ( 0.000 -0.527 -2.789) 2.838 5.458 ( 0.000 0.349 -1.322) 1.367 5.671 ( -0.000 0.298 3.154) 3.168 5.715 ( -0.000 0.479 5.579) 5.599 5.861 ( 0.000 -2.978 -2.101) 3.644 6.395 ( 0.000 -0.753 -8.093) 8.128 6.690 ( 0.000 2.366 -4.240) 4.855 7.123 ( -0.000 -2.022 5.415) 5.780 7.461 ( 0.000 0.046 -8.653) 8.653 7.485 ( -0.000 0.446 5.660) 5.677 8.061 ( -0.000 0.097 3.193) 3.195 8.210 ( -0.000 1.138 1.094) 1.579 8.431 ( 0.000 -1.326 0.031) 1.327 9.245 ( 0.000 -1.340 -3.533) 3.779 9.495 ( 0.000 0.703 -3.064) 3.144 9.732 ( -0.000 -0.754 6.733) 6.775 9.819 ( -0.000 1.684 9.167) 9.321 10.050 ( 0.000 -0.541 -8.447) 8.464 10.260 ( 0.000 0.544 -1.000) 1.139 10.298 ( -0.000 0.365 1.832) 1.868 10.425 ( 0.000 6.666 -3.160) 7.377 10.926 ( -0.000 0.305 1.848) 1.873 10.946 ( 0.000 -0.557 -1.738) 1.826 11.079 ( 0.000 -6.620 -4.045) 7.758 11.156 ( -0.000 0.416 2.312) 2.349 11.281 ( 0.000 0.739 -2.827) 2.922 11.673 ( -0.000 -2.924 16.370) 16.629 11.948 ( 0.000 -0.264 -4.307) 4.316 12.017 ( 0.000 3.525 -9.050) 9.712 12.401 ( -0.000 0.846 1.991) 2.163 12.411 ( 0.000 2.926 -13.624) 13.935 12.958 ( -0.000 -9.320 6.081) 11.128 13.708 ( -0.000 -14.126 16.804) 21.953 13.777 ( 0.000 14.363 -5.721) 15.461 13.958 ( 0.000 2.386 -3.759) 4.452 14.548 ( 0.000 1.580 -3.620) 3.950 14.772 ( 0.000 0.114 -0.197) 0.228 15.346 ( -0.000 19.327 24.524) 31.224 15.592 ( -0.000 -1.387 2.645) 2.986 16.375 ( 0.000 -15.708 -24.966) 29.497 16.605 ( -0.000 2.913 6.531) 7.152 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -8.907 0.000 0.000) 8.907 2.046 ( 6.254 -0.000 -0.000) 6.254 2.198 ( -19.088 0.000 0.000) 19.088 2.227 ( 2.925 -0.000 -0.000) 2.925 2.543 ( -4.161 0.000 0.000) 4.161 2.642 ( 3.268 -0.000 -0.000) 3.268 2.662 ( -1.903 0.000 0.000) 1.903 2.794 ( 9.495 -0.000 -0.000) 9.495 2.810 ( 3.530 -0.000 -0.000) 3.530 2.927 ( -4.839 0.000 0.000) 4.839 2.980 ( 9.715 -0.000 -0.000) 9.715 3.276 ( 0.959 -0.000 -0.000) 0.959 3.334 ( -1.238 0.000 0.000) 1.238 3.366 ( 3.335 -0.000 -0.000) 3.335 3.421 ( -0.356 0.000 0.000) 0.356 3.555 ( -7.597 0.000 0.000) 7.597 3.905 ( 0.711 -0.000 -0.000) 0.711 3.947 ( 1.476 -0.000 -0.000) 1.476 4.089 ( -8.157 0.000 0.000) 8.157 4.774 ( 2.288 -0.000 -0.000) 2.288 4.989 ( 3.483 -0.000 -0.000) 3.483 5.004 ( -0.961 0.000 0.000) 0.961 5.007 ( -1.764 0.000 0.000) 1.764 5.170 ( -0.329 0.000 0.000) 0.329 5.230 ( -0.420 0.000 0.000) 0.420 5.396 ( -1.312 0.000 0.000) 1.312 5.487 ( 5.090 -0.000 -0.000) 5.090 5.688 ( -0.572 0.000 0.000) 0.572 5.745 ( -1.254 0.000 0.000) 1.254 5.829 ( -0.824 0.000 0.000) 0.824 6.358 ( 2.569 -0.000 -0.000) 2.569 6.682 ( 1.056 -0.000 -0.000) 1.056 7.145 ( -0.484 0.000 0.000) 0.484 7.405 ( -0.110 0.000 0.000) 0.110 7.498 ( -3.326 0.000 0.000) 3.326 8.079 ( -0.245 0.000 0.000) 0.245 8.234 ( 1.843 -0.000 -0.000) 1.843 8.400 ( -3.555 0.000 0.000) 3.555 9.218 ( 0.059 -0.000 -0.000) 0.059 9.466 ( -1.794 0.000 0.000) 1.794 9.764 ( -0.785 0.000 0.000) 0.785 9.926 ( -0.943 0.000 0.000) 0.943 9.963 ( 2.350 -0.000 -0.000) 2.350 10.217 ( -2.327 0.000 0.000) 2.327 10.399 ( 8.796 -0.000 -0.000) 8.796 10.430 ( -0.840 0.000 0.000) 0.840 10.813 ( -9.027 0.000 0.000) 9.027 11.011 ( 0.043 -0.000 -0.000) 0.043 11.046 ( 6.304 -0.000 -0.000) 6.304 11.193 ( 2.247 -0.000 -0.000) 2.247 11.270 ( 0.928 -0.000 -0.000) 0.928 11.787 ( -3.210 0.000 0.000) 3.210 11.913 ( -1.204 0.000 0.000) 1.204 11.955 ( 3.751 -0.000 -0.000) 3.751 12.351 ( 0.740 -0.000 -0.000) 0.740 12.413 ( -0.440 0.000 0.000) 0.440 12.956 ( 0.407 -0.000 -0.000) 0.407 13.675 ( -12.351 0.000 0.000) 12.351 13.774 ( 4.523 -0.000 -0.000) 4.523 14.090 ( 13.230 -0.000 -0.000) 13.230 14.507 ( -3.100 0.000 0.000) 3.100 14.743 ( -4.169 0.000 0.000) 4.169 15.456 ( -17.905 0.000 0.000) 17.905 15.674 ( -2.600 0.000 0.000) 2.600 16.003 ( -5.258 0.000 0.000) 5.258 16.800 ( 17.382 -0.000 -0.000) 17.382 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 0.000 25.959) 25.959 0.970 ( -0.000 0.000 25.959) 25.959 1.624 ( -0.000 0.000 38.582) 38.582 2.469 ( 0.000 -0.000 -2.228) 2.228 2.469 ( 0.000 -0.000 -2.228) 2.228 2.499 ( 0.000 -0.000 -1.935) 1.935 2.758 ( 0.000 -0.000 -2.194) 2.194 2.813 ( 0.000 -0.000 -8.428) 8.428 2.813 ( 0.000 -0.000 -8.428) 8.428 2.912 ( 0.000 -0.000 -2.204) 2.204 2.912 ( 0.000 -0.000 -2.204) 2.204 3.024 ( -0.000 0.000 9.910) 9.910 3.326 ( -0.000 0.000 1.276) 1.276 3.536 ( -0.000 0.000 0.804) 0.804 3.536 ( -0.000 0.000 0.804) 0.804 3.851 ( 0.000 -0.000 -2.119) 2.119 3.851 ( 0.000 -0.000 -2.119) 2.119 3.933 ( 0.000 -0.000 -0.496) 0.496 4.515 ( -0.000 0.000 17.166) 17.166 4.528 ( 0.000 -0.000 -16.817) 16.817 4.814 ( -0.000 0.000 0.870) 0.870 4.814 ( -0.000 0.000 0.870) 0.870 5.100 ( 0.000 0.000 -0.657) 0.657 5.100 ( 0.000 -0.000 -0.657) 0.657 5.376 ( -0.000 0.000 6.776) 6.776 5.376 ( -0.000 0.000 6.776) 6.776 5.535 ( 0.000 -0.000 -3.546) 3.546 5.629 ( 0.000 -0.000 -4.804) 4.804 5.629 ( 0.000 -0.000 -4.804) 4.804 6.175 ( 0.000 -0.000 -3.179) 3.179 6.827 ( 0.000 -0.000 -7.039) 7.039 6.827 ( 0.000 -0.000 -7.039) 7.039 7.056 ( -0.000 0.000 5.852) 5.852 7.056 ( -0.000 0.000 5.852) 5.852 7.753 ( -0.000 0.000 13.301) 13.301 7.880 ( 0.000 -0.000 -7.908) 7.908 8.099 ( 0.000 -0.000 -0.221) 0.221 8.529 ( 0.000 -0.000 -0.057) 0.057 9.364 ( -0.000 0.000 9.337) 9.337 9.364 ( -0.000 0.000 9.337) 9.337 9.605 ( 0.000 -0.000 -6.143) 6.143 9.605 ( 0.000 -0.000 -6.143) 6.143 10.254 ( 0.000 -0.000 -0.270) 0.270 10.254 ( 0.000 -0.000 -0.270) 0.270 10.365 ( 0.000 -0.000 -4.369) 4.369 10.365 ( 0.000 -0.000 -4.369) 4.369 10.852 ( -0.000 0.000 2.420) 2.420 10.852 ( -0.000 0.000 2.420) 2.420 11.158 ( 0.000 -0.000 -1.787) 1.787 11.158 ( 0.000 -0.000 -1.787) 1.787 11.257 ( -0.000 0.000 8.286) 8.286 11.366 ( 0.000 -0.000 -5.557) 5.557 12.149 ( -0.000 0.000 8.850) 8.850 12.597 ( 0.000 -0.000 -14.180) 14.180 12.710 ( 0.000 -0.000 -15.125) 15.125 12.710 ( 0.000 -0.000 -15.125) 15.125 12.953 ( -0.000 0.000 18.818) 18.818 12.953 ( -0.000 0.000 18.818) 18.818 13.906 ( 0.000 -0.000 -4.752) 4.752 13.906 ( 0.000 -0.000 -4.752) 4.752 14.142 ( -0.000 0.000 2.676) 2.676 14.585 ( 0.000 -0.000 -1.375) 1.375 14.863 ( -0.000 0.000 0.955) 0.955 15.527 ( -0.000 0.000 18.354) 18.354 15.527 ( -0.000 0.000 18.354) 18.354 17.691 ( 0.000 -0.000 -18.572) 18.572 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 7.380 4.261 20.703) 22.388 1.375 ( 7.748 4.473 23.631) 25.268 2.105 ( 5.489 3.169 20.622) 21.574 2.347 ( -6.496 -3.751 -6.258) 9.769 2.434 ( -3.929 -2.268 1.428) 4.756 2.547 ( 5.195 2.999 4.465) 7.478 2.649 ( -4.052 -2.340 -4.049) 6.188 2.749 ( 2.661 1.536 -3.061) 4.337 2.798 ( 6.344 3.663 -6.050) 9.501 2.863 ( -1.676 -0.968 0.395) 1.975 2.957 ( 4.429 2.557 -1.484) 5.325 3.154 ( 1.327 0.766 8.239) 8.381 3.329 ( -2.904 -1.677 1.170) 3.552 3.518 ( -2.278 -1.315 -1.212) 2.896 3.530 ( 0.885 0.511 -0.661) 1.217 3.767 ( -3.001 -1.733 -3.692) 5.064 3.832 ( 0.285 0.164 -2.724) 2.743 3.931 ( 1.177 0.680 -2.614) 2.947 4.299 ( -5.062 -2.923 -13.855) 15.038 4.707 ( -3.020 -1.744 18.266) 18.596 4.838 ( 1.504 0.868 2.146) 2.760 4.865 ( 3.000 1.732 1.833) 3.919 5.071 ( -1.668 -0.963 0.396) 1.966 5.105 ( 0.300 0.173 -0.949) 1.010 5.434 ( -0.753 -0.435 2.835) 2.965 5.464 ( 0.968 0.559 4.039) 4.190 5.510 ( 2.306 1.331 -3.265) 4.213 5.557 ( -1.842 -1.064 -1.190) 2.438 5.591 ( 0.069 0.040 -2.101) 2.102 6.092 ( -3.285 -1.896 -4.577) 5.944 6.720 ( 1.791 1.034 -12.143) 12.318 6.730 ( 1.114 0.643 -9.747) 9.831 7.083 ( -3.977 -2.296 8.986) 10.091 7.198 ( 0.835 0.482 10.270) 10.315 7.754 ( -0.117 -0.068 -12.406) 12.406 7.897 ( -0.073 -0.042 10.426) 10.427 8.123 ( 0.735 0.424 2.819) 2.944 8.502 ( -2.937 -1.695 0.179) 3.396 9.457 ( -1.720 -0.993 1.855) 2.718 9.493 ( -0.065 -0.037 8.545) 8.545 9.538 ( 1.863 1.076 1.884) 2.859 9.558 ( 1.778 1.027 -4.784) 5.206 10.217 ( -2.639 -1.524 -1.667) 3.474 10.231 ( -1.627 -0.939 -1.403) 2.345 10.311 ( 2.596 1.499 -3.511) 4.617 10.353 ( 3.390 1.957 -5.386) 6.658 10.850 ( -1.934 -1.116 2.659) 3.472 10.938 ( 2.539 1.466 2.561) 3.893 11.138 ( 0.321 0.185 -2.024) 2.058 11.172 ( 1.831 1.057 0.974) 2.328 11.321 ( 0.830 0.479 -1.934) 2.158 11.393 ( 1.016 0.587 11.197) 11.258 12.246 ( 0.374 0.216 6.361) 6.376 12.251 ( -8.429 -4.867 -15.213) 18.060 12.478 ( 1.789 1.033 -18.815) 18.928 12.576 ( 5.320 3.071 -23.815) 24.595 13.209 ( -6.444 -3.721 21.647) 22.890 13.238 ( -1.053 -0.608 26.414) 26.442 13.792 ( -1.365 -0.788 -1.450) 2.142 13.924 ( 2.724 1.573 -3.069) 4.395 14.271 ( 8.376 4.836 6.376) 11.584 14.574 ( 0.724 0.418 -2.512) 2.647 14.836 ( -3.408 -1.968 0.866) 4.030 15.458 ( -15.599 -9.006 13.241) 22.355 16.060 ( 19.524 11.272 17.763) 28.702 17.384 ( -5.935 -3.427 -22.696) 23.709 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 10.967 6.332 14.055) 18.919 1.785 ( 7.220 4.169 16.727) 18.690 2.085 ( -12.093 -6.982 -3.075) 14.299 2.103 ( -10.003 -5.775 -3.650) 12.113 2.473 ( 2.164 1.249 3.053) 3.945 2.557 ( -1.630 -0.941 -2.495) 3.126 2.792 ( 6.661 3.846 9.385) 12.134 2.803 ( 4.831 2.789 -1.576) 5.797 2.836 ( -0.412 -0.238 -0.635) 0.794 2.966 ( 10.261 5.924 5.624) 13.115 2.998 ( -0.028 -0.016 -0.835) 0.835 3.224 ( -6.644 -3.836 -2.513) 8.073 3.256 ( 1.564 0.903 4.075) 4.457 3.444 ( -1.944 -1.122 -3.484) 4.145 3.571 ( 2.818 1.627 2.016) 3.828 3.665 ( -4.786 -2.763 -2.898) 6.240 3.811 ( 1.302 0.752 -2.335) 2.777 3.892 ( -4.908 -2.834 -0.240) 5.672 4.031 ( -2.938 -1.696 -12.493) 12.945 4.815 ( -0.716 -0.413 6.716) 6.766 4.930 ( -1.780 -1.028 11.726) 11.905 4.960 ( 3.934 2.271 2.242) 5.066 5.048 ( -1.638 -0.946 1.011) 2.145 5.083 ( -1.092 -0.630 -1.468) 1.935 5.400 ( -1.083 -0.625 -4.654) 4.819 5.431 ( -1.933 -1.116 -4.129) 4.694 5.548 ( 5.713 3.298 -3.442) 7.441 5.602 ( 0.472 0.272 6.309) 6.333 5.603 ( -0.835 -0.482 5.256) 5.343 5.961 ( -4.369 -2.523 -4.418) 6.706 6.614 ( 3.374 1.948 -12.994) 13.566 6.659 ( 2.206 1.274 -6.632) 7.104 7.118 ( -3.562 -2.057 8.411) 9.363 7.309 ( -1.733 -1.000 8.807) 9.032 7.594 ( -0.158 -0.091 -12.900) 12.901 7.998 ( -0.197 -0.114 6.666) 6.670 8.187 ( 1.882 1.087 3.509) 4.127 8.425 ( -5.336 -3.081 0.245) 6.166 9.373 ( -1.665 -0.961 -5.676) 5.993 9.460 ( -1.344 -0.776 -4.436) 4.700 9.662 ( 1.549 0.894 9.419) 9.588 9.676 ( 2.023 1.168 9.279) 9.569 10.155 ( 0.024 0.014 -3.690) 3.690 10.172 ( -1.094 -0.632 -3.217) 3.456 10.338 ( 2.821 1.629 -1.544) 3.605 10.382 ( 4.431 2.558 -1.971) 5.483 10.831 ( -2.737 -1.580 0.867) 3.277 10.976 ( -1.476 -0.852 2.551) 3.068 11.131 ( 2.486 1.435 -4.346) 5.209 11.193 ( -0.049 -0.028 0.405) 0.409 11.378 ( 5.246 3.029 0.011) 6.057 11.535 ( -1.542 -0.890 12.270) 12.398 12.024 ( -1.530 -0.883 -7.174) 7.389 12.280 ( 1.379 0.796 -17.921) 17.992 12.303 ( -0.034 -0.019 1.280) 1.281 12.389 ( 2.467 1.424 -16.006) 16.258 13.259 ( -9.830 -5.675 15.118) 18.905 13.417 ( 0.407 0.235 1.273) 1.357 13.811 ( 4.067 2.348 -0.440) 4.717 14.035 ( -0.922 -0.532 20.617) 20.644 14.532 ( -1.247 -0.720 -3.869) 4.128 14.557 ( 9.217 5.321 9.743) 14.429 14.782 ( -2.823 -1.630 1.074) 3.431 15.268 ( -17.832 -10.295 8.524) 22.285 16.640 ( 21.165 12.220 13.183) 27.768 16.929 ( -11.312 -6.531 -25.262) 28.439 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -14.683 -8.477 -5.551) 17.840 1.740 ( -18.635 -10.759 -3.030) 21.730 2.063 ( 11.718 6.765 8.068) 15.754 2.229 ( 6.274 3.622 15.850) 17.427 2.518 ( -0.459 -0.265 -0.899) 1.043 2.549 ( 2.476 1.429 2.812) 4.010 2.800 ( -3.247 -1.875 0.394) 3.770 2.852 ( 1.916 1.106 -2.767) 3.543 2.882 ( -13.258 -7.655 0.417) 15.315 2.994 ( 7.206 4.161 3.318) 8.958 3.048 ( -7.125 -4.114 -4.343) 9.304 3.180 ( 5.604 3.236 0.910) 6.535 3.304 ( -7.665 -4.425 -8.110) 12.004 3.348 ( 3.512 2.028 4.950) 6.399 3.550 ( 2.292 1.324 -3.202) 4.155 3.645 ( 2.066 1.193 0.364) 2.413 3.773 ( -7.088 -4.092 3.949) 9.087 3.857 ( 4.187 2.417 1.567) 5.082 3.967 ( 4.637 2.677 -5.823) 7.911 4.879 ( 1.638 0.945 2.755) 3.341 4.980 ( -3.406 -1.967 2.653) 4.744 5.004 ( -2.266 -1.308 1.659) 3.097 5.055 ( -2.434 -1.405 4.077) 4.952 5.082 ( 3.877 2.238 1.451) 4.705 5.304 ( -1.899 -1.096 -5.769) 6.172 5.344 ( -2.843 -1.641 -2.294) 4.005 5.615 ( 2.736 1.580 0.174) 3.164 5.660 ( -0.038 -0.022 1.790) 1.791 5.695 ( 5.647 3.260 2.843) 7.113 5.840 ( -3.470 -2.003 -2.657) 4.808 6.550 ( 4.867 2.810 -9.907) 11.391 6.661 ( 2.958 1.708 -1.099) 3.588 7.144 ( -2.557 -1.476 5.172) 5.956 7.336 ( -3.869 -2.234 4.336) 6.226 7.456 ( -0.168 -0.097 -8.599) 8.601 8.051 ( -0.493 -0.285 3.170) 3.221 8.275 ( 3.125 1.804 2.944) 4.657 8.315 ( -6.212 -3.586 -0.026) 7.173 9.282 ( -1.424 -0.822 -4.096) 4.413 9.384 ( -2.295 -1.325 -2.121) 3.394 9.784 ( -0.132 -0.076 3.916) 3.919 9.784 ( -0.211 -0.122 7.793) 7.797 10.134 ( 2.279 1.316 -3.328) 4.243 10.143 ( 1.002 0.579 0.019) 1.158 10.366 ( 1.366 0.789 -0.852) 1.793 10.452 ( 2.152 1.242 1.311) 2.810 10.776 ( -0.662 -0.382 -2.480) 2.595 10.975 ( -1.402 -0.809 2.262) 2.782 11.113 ( 1.756 1.014 -3.988) 4.475 11.215 ( -0.204 -0.118 3.412) 3.420 11.442 ( 4.517 2.608 -7.129) 8.833 11.636 ( -3.100 -1.790 11.991) 12.514 11.930 ( -0.666 -0.385 -8.842) 8.875 12.148 ( 3.380 1.951 -9.955) 10.692 12.267 ( 0.986 0.569 -3.086) 3.289 12.359 ( 1.977 1.141 1.065) 2.519 13.251 ( -7.637 -4.409 12.177) 15.035 13.330 ( 2.025 1.169 -16.340) 16.507 13.918 ( 8.365 4.830 -1.943) 9.853 14.282 ( -6.557 -3.786 23.482) 24.672 14.454 ( -5.555 -3.207 4.509) 7.840 14.740 ( -3.844 -2.219 3.756) 5.815 14.791 ( 2.306 1.331 3.750) 4.599 15.062 ( -10.051 -5.803 8.694) 14.501 16.363 ( -15.527 -8.965 -25.840) 31.451 17.154 ( 19.800 11.431 7.132) 23.949 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -22.182 -12.807 -0.475) 25.618 1.328 ( -19.797 -11.430 -0.354) 22.862 2.349 ( 10.699 6.177 3.851) 12.940 2.369 ( -25.275 -14.593 -1.423) 29.220 2.452 ( -1.541 -0.890 5.886) 6.149 2.602 ( -1.696 -0.979 4.720) 5.110 2.631 ( 1.098 0.634 3.177) 3.420 2.737 ( -2.524 -1.457 0.827) 3.030 2.795 ( -4.644 -2.681 -2.073) 5.749 2.922 ( 0.125 0.072 -2.726) 2.730 3.127 ( 4.263 2.461 -0.461) 4.944 3.133 ( -1.000 -0.577 -6.802) 6.899 3.252 ( 3.057 1.765 0.392) 3.552 3.464 ( 2.708 1.563 1.682) 3.550 3.607 ( 4.076 2.353 -3.220) 5.702 3.673 ( 3.100 1.790 -1.596) 3.919 3.725 ( -3.396 -1.961 5.972) 7.145 3.948 ( 1.868 1.078 1.849) 2.841 4.021 ( 4.460 2.575 0.257) 5.156 4.885 ( -3.134 -1.809 -0.169) 3.623 4.970 ( -2.985 -1.723 1.179) 3.643 4.990 ( 4.576 2.642 0.029) 5.284 5.031 ( -2.925 -1.689 -1.305) 3.620 5.149 ( 1.837 1.060 -2.509) 3.285 5.222 ( -0.906 -0.523 -0.169) 1.060 5.275 ( -3.163 -1.826 0.443) 3.680 5.647 ( -0.660 -0.381 -1.781) 1.937 5.661 ( 1.904 1.100 0.433) 2.241 5.769 ( -1.691 -0.977 -1.660) 2.563 5.862 ( 8.995 5.193 0.898) 10.425 6.568 ( 5.793 3.345 -3.922) 7.755 6.735 ( 2.447 1.413 4.226) 5.083 7.141 ( -1.357 -0.783 0.340) 1.603 7.272 ( -4.487 -2.591 -1.259) 5.332 7.399 ( -0.167 -0.096 0.149) 0.244 8.055 ( -1.342 -0.775 0.243) 1.568 8.201 ( -5.115 -2.953 -0.275) 5.913 8.370 ( 3.773 2.178 1.749) 4.695 9.226 ( -1.290 -0.745 -0.922) 1.751 9.325 ( -3.267 -1.886 1.135) 3.940 9.763 ( -1.205 -0.696 -3.578) 3.840 9.828 ( -1.974 -1.140 2.903) 3.691 10.158 ( 3.130 1.807 -1.614) 3.958 10.215 ( 2.313 1.336 5.327) 5.960 10.361 ( -0.617 -0.356 -0.913) 1.158 10.443 ( -3.965 -2.289 0.189) 4.582 10.810 ( 6.258 3.613 -0.637) 7.254 10.950 ( -1.563 -0.902 -1.929) 2.641 11.174 ( 4.178 2.412 5.366) 7.216 11.237 ( -3.368 -1.945 3.772) 5.418 11.362 ( 0.186 0.107 -11.607) 11.609 11.643 ( -2.476 -1.430 -4.975) 5.738 11.867 ( -1.750 -1.010 6.554) 6.859 12.114 ( 2.053 1.186 -5.680) 6.155 12.279 ( -1.236 -0.714 5.277) 5.466 12.500 ( 8.939 5.161 4.030) 11.081 13.151 ( 4.222 2.438 -21.698) 22.239 13.287 ( -2.806 -1.620 11.246) 11.703 14.061 ( 10.587 6.113 -6.302) 13.754 14.270 ( -6.561 -3.788 2.913) 8.117 14.437 ( -9.744 -5.626 10.780) 15.582 14.496 ( -16.091 -9.290 -2.771) 18.786 14.992 ( 2.409 1.391 19.311) 19.510 15.111 ( -1.788 -1.032 9.761) 9.977 15.749 ( -17.171 -9.913 -22.967) 30.341 17.545 ( 16.469 9.508 0.376) 19.020 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -22.053 -12.732 7.221) 26.469 0.985 ( -21.465 -12.393 10.502) 26.918 1.761 ( -37.465 -21.631 10.821) 44.594 2.475 ( 1.429 0.825 -1.953) 2.557 2.548 ( 4.561 2.633 2.051) 5.652 2.608 ( 0.363 0.210 -2.086) 2.128 2.615 ( -1.832 -1.057 -3.377) 3.985 2.748 ( -0.483 -0.279 5.253) 5.283 2.802 ( 3.103 1.792 4.882) 6.056 2.944 ( 0.646 0.373 1.609) 1.774 3.045 ( 0.893 0.516 -7.851) 7.919 3.125 ( -0.172 -0.099 -6.354) 6.357 3.334 ( 3.435 1.983 3.119) 5.046 3.457 ( -1.750 -1.010 -3.264) 3.839 3.588 ( -3.585 -2.070 2.112) 4.647 3.750 ( 5.485 3.167 -0.270) 6.339 3.785 ( 3.128 1.806 1.197) 3.804 3.968 ( -1.093 -0.631 1.121) 1.688 4.138 ( 3.653 2.109 6.391) 7.657 4.832 ( -1.719 -0.992 -0.678) 2.097 4.910 ( -1.210 -0.699 -11.243) 11.330 4.917 ( -3.401 -1.964 -0.040) 3.927 5.085 ( 4.875 2.814 -1.147) 5.744 5.110 ( 0.228 0.131 -3.388) 3.399 5.244 ( -2.756 -1.591 4.591) 5.586 5.257 ( 0.255 0.147 3.616) 3.628 5.612 ( -0.246 -0.142 -2.302) 2.319 5.693 ( 1.938 1.119 -1.693) 2.806 5.721 ( -0.677 -0.391 -2.884) 2.988 6.036 ( 8.209 4.740 0.197) 9.481 6.667 ( 5.388 3.111 2.150) 6.583 6.835 ( 0.125 0.072 7.293) 7.294 7.100 ( -0.177 -0.102 -4.721) 4.726 7.157 ( -2.957 -1.707 -5.232) 6.247 7.452 ( -0.139 -0.080 8.737) 8.739 8.008 ( -2.344 -1.353 -1.446) 3.069 8.131 ( -1.936 -1.118 -0.219) 2.246 8.453 ( 3.394 1.960 0.507) 3.952 9.215 ( -0.970 -0.560 2.882) 3.092 9.290 ( -3.639 -2.101 4.126) 5.889 9.693 ( 0.111 0.064 -5.330) 5.331 9.791 ( -2.543 -1.468 -1.329) 3.223 10.201 ( 2.785 1.608 -1.006) 3.369 10.329 ( 2.461 1.421 5.344) 6.052 10.343 ( 0.333 0.192 -0.755) 0.847 10.352 ( -4.050 -2.338 -1.321) 4.859 10.897 ( -1.814 -1.048 -0.973) 2.310 10.950 ( 6.835 3.946 1.670) 8.067 11.101 ( -8.483 -4.898 -5.639) 11.302 11.273 ( -1.304 -0.753 -1.559) 2.168 11.303 ( 1.296 0.748 1.958) 2.464 11.518 ( -0.629 -0.363 -7.539) 7.574 11.936 ( -3.128 -1.806 10.336) 10.949 12.159 ( 4.678 2.701 7.377) 9.143 12.365 ( 0.375 0.216 10.780) 10.789 12.700 ( 6.710 3.874 0.768) 7.786 12.988 ( 7.317 4.225 -23.153) 24.646 13.449 ( 5.226 3.017 12.238) 13.645 13.923 ( -8.519 -4.919 -24.191) 26.114 14.189 ( -6.444 -3.721 4.770) 8.838 14.323 ( -8.951 -5.168 0.196) 10.338 14.373 ( 4.171 2.408 5.817) 7.553 15.131 ( -9.794 -5.654 1.061) 11.358 15.246 ( -8.231 -4.752 -7.162) 11.900 15.266 ( -2.433 -1.405 24.196) 24.358 17.776 ( 11.710 6.761 -6.560) 15.029 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.000 2.338 20.401) 20.535 1.638 ( -0.000 5.934 20.809) 21.639 2.248 ( -0.000 -2.688 3.419) 4.350 2.339 ( 0.000 -1.090 -1.580) 1.919 2.457 ( 0.000 2.157 -1.763) 2.786 2.620 ( 0.000 -0.533 -3.946) 3.982 2.680 ( -0.000 3.661 3.136) 4.821 2.696 ( 0.000 2.526 -3.872) 4.624 2.728 ( -0.000 5.601 14.633) 15.669 2.870 ( 0.000 -1.315 -0.709) 1.494 2.923 ( 0.000 4.193 -1.044) 4.321 3.249 ( -0.000 -0.771 7.453) 7.493 3.341 ( 0.000 -8.661 0.958) 8.714 3.473 ( 0.000 -2.922 -0.254) 2.933 3.551 ( 0.000 4.105 -2.014) 4.572 3.716 ( 0.000 -1.574 -5.694) 5.907 3.773 ( 0.000 -0.342 -3.762) 3.777 3.883 ( 0.000 4.372 -6.976) 8.233 4.209 ( 0.000 -4.133 -4.919) 6.425 4.827 ( -0.000 -1.394 1.186) 1.830 4.870 ( -0.000 0.581 4.630) 4.666 4.972 ( -0.000 -0.660 16.023) 16.036 5.081 ( 0.000 -2.037 -0.508) 2.099 5.089 ( -0.000 -0.624 0.958) 1.143 5.417 ( 0.000 -2.212 -4.126) 4.682 5.451 ( 0.000 1.017 -3.202) 3.360 5.465 ( 0.000 1.019 -3.845) 3.978 5.601 ( -0.000 -0.101 5.669) 5.670 5.619 ( -0.000 0.692 5.195) 5.241 6.025 ( 0.000 -2.422 -6.788) 7.207 6.554 ( 0.000 -1.310 -11.461) 11.536 6.633 ( 0.000 4.023 -8.548) 9.447 7.180 ( -0.000 -5.521 8.161) 9.853 7.329 ( -0.000 3.484 8.365) 9.062 7.597 ( 0.000 -0.083 -12.959) 12.959 8.001 ( -0.000 -0.045 6.739) 6.739 8.166 ( -0.000 -0.254 4.557) 4.564 8.512 ( 0.000 -2.401 0.362) 2.428 9.397 ( 0.000 -3.389 -5.894) 6.799 9.487 ( 0.000 2.505 -5.767) 6.287 9.630 ( -0.000 0.576 11.102) 11.117 9.636 ( -0.000 1.653 10.627) 10.755 10.166 ( 0.000 -1.614 -7.536) 7.707 10.234 ( 0.000 2.097 -3.457) 4.043 10.275 ( 0.000 2.257 -4.177) 4.748 10.276 ( -0.000 0.428 1.431) 1.494 10.909 ( -0.000 -0.194 2.488) 2.496 10.949 ( -0.000 1.012 2.023) 2.262 11.111 ( 0.000 0.499 -3.079) 3.119 11.175 ( 0.000 2.866 -0.636) 2.936 11.296 ( 0.000 -0.022 -0.937) 0.937 11.558 ( -0.000 -0.936 15.802) 15.830 12.131 ( 0.000 -5.639 -12.136) 13.382 12.139 ( 0.000 -4.287 -14.182) 14.816 12.317 ( -0.000 1.200 3.949) 4.127 12.390 ( 0.000 10.654 -20.315) 22.940 13.330 ( -0.000 -12.189 6.398) 13.766 13.498 ( -0.000 4.420 3.240) 5.480 13.844 ( -0.000 -7.956 18.910) 20.515 13.940 ( -0.000 -1.347 6.176) 6.321 14.415 ( -0.000 18.615 13.720) 23.125 14.547 ( 0.000 0.870 -2.336) 2.492 14.841 ( 0.000 -3.510 0.069) 3.510 15.690 ( -0.000 -9.871 10.154) 14.161 16.171 ( -0.000 13.620 13.771) 19.368 17.093 ( 0.000 -6.491 -25.651) 26.459 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 4.385 3.981 14.488) 15.652 1.914 ( 1.452 2.101 10.757) 11.056 2.172 ( -7.281 -4.955 5.072) 10.163 2.235 ( -11.290 -1.401 0.328) 11.381 2.474 ( 1.460 0.422 0.707) 1.676 2.582 ( -2.029 2.734 -0.474) 3.437 2.704 ( 5.408 -0.149 -2.603) 6.004 2.743 ( 5.874 4.927 -1.736) 7.861 2.870 ( 1.886 -1.923 1.389) 3.030 2.959 ( 3.025 2.136 -1.794) 4.115 3.048 ( 2.538 6.382 13.938) 15.539 3.215 ( -2.750 -9.855 -1.500) 10.340 3.311 ( 0.560 -0.170 1.939) 2.026 3.403 ( -3.925 -3.344 -2.588) 5.769 3.563 ( 1.292 -1.348 -1.061) 2.148 3.684 ( -1.740 2.294 -0.744) 2.974 3.735 ( 2.134 0.585 -2.781) 3.554 3.851 ( 2.415 4.598 -5.957) 7.903 4.080 ( -9.687 -2.761 0.459) 10.083 4.830 ( 0.843 -1.910 1.163) 2.390 4.948 ( 3.419 1.301 2.801) 4.607 5.050 ( -0.758 -2.647 -0.203) 2.761 5.071 ( -1.528 -2.516 2.662) 3.969 5.131 ( -1.599 -0.441 8.440) 8.602 5.334 ( -0.500 -2.764 -4.844) 5.600 5.413 ( -1.447 0.413 -3.066) 3.415 5.459 ( 4.139 2.121 -2.589) 5.323 5.662 ( -0.150 0.120 3.599) 3.604 5.683 ( -0.966 0.891 4.612) 4.795 5.912 ( -1.268 -1.751 -6.650) 6.992 6.437 ( 2.218 -1.146 -8.325) 8.691 6.602 ( 1.205 4.580 -3.568) 5.929 7.205 ( -1.322 -4.449 4.550) 6.499 7.422 ( -1.779 2.434 4.144) 5.125 7.461 ( -0.076 -0.036 -8.526) 8.527 8.060 ( -0.165 -0.068 3.333) 3.337 8.223 ( 0.718 -0.737 4.608) 4.722 8.467 ( -3.458 -3.100 0.201) 4.648 9.307 ( -0.340 -3.084 -3.834) 4.932 9.442 ( -1.359 2.099 -3.104) 3.986 9.757 ( 0.576 -0.786 7.942) 8.002 9.783 ( 0.926 1.708 9.262) 9.464 10.062 ( 0.594 -1.402 -6.845) 7.013 10.195 ( -2.515 6.375 -3.379) 7.641 10.279 ( 3.008 -0.952 0.204) 3.162 10.345 ( 4.435 2.970 1.092) 5.449 10.870 ( -4.708 -2.192 -0.626) 5.230 11.003 ( 2.620 0.014 1.023) 2.812 11.074 ( -1.366 2.993 -4.034) 5.205 11.176 ( 1.895 0.746 -2.639) 3.333 11.312 ( 3.152 0.145 -1.733) 3.600 11.721 ( -2.228 -2.159 14.150) 14.486 11.958 ( -1.280 -0.411 -6.903) 7.033 12.030 ( 3.663 -3.136 -7.674) 9.063 12.261 ( -0.501 7.480 -9.928) 12.440 12.361 ( -0.352 1.261 1.493) 1.985 13.235 ( 1.262 -9.523 -6.881) 11.817 13.482 ( -2.254 6.838 -6.433) 9.656 13.866 ( -7.647 -4.946 9.884) 13.440 14.214 ( 11.976 -11.319 22.624) 27.989 14.520 ( -1.439 -0.262 -0.243) 1.483 14.747 ( -5.224 4.731 8.545) 11.077 14.855 ( 1.172 13.798 12.484) 18.644 15.554 ( -18.060 -7.847 5.666) 20.490 16.562 ( 17.982 9.275 6.271) 21.183 16.672 ( -4.994 -8.116 -25.555) 27.274 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -14.030 -5.444 1.022) 15.084 1.943 ( -19.962 -4.524 0.145) 20.469 2.079 ( 7.346 4.627 8.044) 11.835 2.354 ( 4.474 0.613 14.589) 15.272 2.475 ( 0.824 -3.716 -0.645) 3.861 2.623 ( 0.158 2.681 4.693) 5.407 2.737 ( 5.009 -0.901 -4.524) 6.809 2.818 ( -0.309 2.519 -0.954) 2.712 2.905 ( 2.046 -3.716 1.169) 4.400 2.998 ( 4.770 -0.141 -1.406) 4.975 3.045 ( -3.942 -4.218 -3.716) 6.866 3.186 ( -4.209 1.763 2.544) 5.224 3.316 ( -2.608 2.876 -4.116) 5.658 3.385 ( 2.670 1.239 4.545) 5.415 3.485 ( -3.334 -6.647 -3.042) 8.034 3.583 ( 0.524 -3.585 -3.508) 5.043 3.848 ( 3.451 4.878 3.997) 7.189 3.901 ( 3.622 4.132 0.792) 5.552 3.948 ( -9.460 0.090 2.861) 9.884 4.855 ( 3.049 -1.706 0.990) 3.631 4.997 ( -1.934 -1.660 -2.148) 3.333 5.034 ( -1.989 -2.838 0.939) 3.591 5.046 ( 3.216 0.040 1.607) 3.596 5.147 ( -2.853 0.477 -0.713) 2.979 5.254 ( -0.993 -2.091 -2.714) 3.567 5.363 ( -2.526 0.021 -0.456) 2.567 5.541 ( 6.928 3.032 -1.285) 7.671 5.671 ( -0.967 0.205 -1.013) 1.415 5.714 ( 0.117 0.888 1.100) 1.419 5.817 ( -1.294 -0.300 -4.575) 4.764 6.413 ( 4.227 0.177 -2.199) 4.768 6.657 ( 2.546 3.181 2.823) 4.957 7.181 ( -1.193 -3.095 -0.534) 3.359 7.403 ( -0.932 0.204 -0.842) 1.272 7.412 ( -3.635 0.975 -0.433) 3.789 8.076 ( -0.414 -0.183 0.293) 0.539 8.285 ( 1.976 -0.707 3.454) 4.042 8.374 ( -5.850 -3.119 -0.089) 6.630 9.251 ( -0.474 -2.209 -0.600) 2.338 9.411 ( -2.501 1.102 0.484) 2.775 9.784 ( -0.431 -1.866 -2.098) 2.840 9.875 ( -1.095 1.719 1.977) 2.839 10.035 ( 4.220 -2.146 0.530) 4.764 10.206 ( -1.149 3.538 2.125) 4.284 10.331 ( 2.096 1.312 1.500) 2.892 10.475 ( 5.232 4.443 3.442) 7.679 10.746 ( -4.605 -4.105 -3.199) 6.949 11.004 ( -2.110 1.231 -2.316) 3.366 11.070 ( 3.389 2.626 -0.559) 4.324 11.208 ( 4.732 1.914 -3.056) 5.949 11.312 ( 1.501 -0.885 -2.780) 3.281 11.718 ( -2.667 0.662 -9.103) 9.509 11.919 ( -1.944 -1.811 8.812) 9.203 12.038 ( 3.174 -1.559 1.319) 3.774 12.289 ( 1.626 4.705 3.900) 6.324 12.369 ( -0.284 1.849 -0.375) 1.908 13.061 ( 1.516 -4.433 -15.269) 15.972 13.430 ( -3.470 4.450 -2.514) 6.177 13.867 ( -0.162 -1.812 4.388) 4.750 14.417 ( -0.524 -4.805 4.010) 6.280 14.590 ( 7.811 -14.243 12.179) 20.303 14.685 ( -6.828 -2.347 5.382) 9.005 15.177 ( -15.190 11.366 12.437) 22.684 15.303 ( -11.044 3.214 11.725) 16.425 16.147 ( -10.021 -10.964 -26.037) 29.976 16.987 ( 21.437 8.090 0.989) 22.934 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -20.659 -7.522 5.799) 22.737 1.621 ( -21.894 -4.116 4.437) 22.715 2.295 ( 9.117 2.552 2.861) 9.890 2.409 ( -0.627 -1.609 -3.824) 4.196 2.584 ( 3.883 -2.001 8.290) 9.370 2.638 ( -0.848 -5.246 -0.257) 5.320 2.721 ( -8.766 -5.863 -2.065) 10.746 2.775 ( -8.968 -4.220 -0.728) 9.938 2.811 ( -0.445 0.495 6.578) 6.611 2.915 ( -1.820 -1.240 -1.657) 2.756 3.074 ( -2.129 -0.640 -3.158) 3.862 3.127 ( -1.434 5.649 0.814) 5.884 3.263 ( -1.075 6.430 -1.514) 6.693 3.444 ( 1.524 -1.812 -0.631) 2.450 3.487 ( 8.187 0.070 -2.345) 8.516 3.579 ( 6.053 -1.192 -1.590) 6.371 3.862 ( -7.321 -1.352 3.627) 8.281 3.964 ( 1.622 1.521 3.080) 3.799 4.018 ( 4.011 2.084 5.848) 7.391 4.894 ( 0.208 -2.097 -0.236) 2.120 4.919 ( 0.233 -2.175 -5.653) 6.061 4.956 ( -0.232 -0.942 -4.830) 4.927 5.050 ( -3.232 0.666 -2.108) 3.916 5.108 ( 0.411 1.606 -2.776) 3.233 5.238 ( 0.334 -0.300 3.419) 3.448 5.337 ( -3.089 -0.201 3.013) 4.320 5.623 ( 3.107 1.973 -2.418) 4.403 5.631 ( -1.015 0.746 -2.895) 3.157 5.751 ( -1.137 0.676 -4.003) 4.216 5.776 ( 7.772 1.829 -0.055) 7.984 6.504 ( 5.317 1.925 4.041) 6.950 6.781 ( 3.030 0.558 7.962) 8.537 7.109 ( -0.509 -1.882 -5.720) 6.043 7.293 ( -5.816 0.714 -6.317) 8.616 7.458 ( -0.256 -0.157 8.737) 8.742 8.052 ( -0.745 -0.365 -2.688) 2.813 8.260 ( -6.371 -2.233 -0.195) 6.754 8.349 ( 3.338 -0.694 1.802) 3.856 9.244 ( -0.726 -1.008 2.898) 3.153 9.398 ( -3.559 -0.280 3.656) 5.110 9.702 ( -0.526 -0.281 -7.127) 7.152 9.848 ( -1.012 0.206 -3.794) 3.932 10.108 ( 3.233 -1.808 3.286) 4.952 10.250 ( 2.008 -1.852 1.894) 3.324 10.370 ( -2.340 1.809 3.291) 4.425 10.554 ( -7.819 2.268 1.227) 8.233 10.703 ( 9.062 -1.189 0.880) 9.182 10.957 ( -1.315 1.991 -3.334) 4.100 11.180 ( 5.054 2.105 2.999) 6.243 11.190 ( 1.720 0.291 -9.156) 9.321 11.333 ( 0.096 1.842 4.287) 4.667 11.554 ( -1.726 0.897 -11.053) 11.223 12.026 ( -1.828 -2.838 13.641) 14.053 12.067 ( 1.374 -0.032 1.223) 1.840 12.340 ( -0.219 1.607 -0.350) 1.660 12.501 ( 5.511 2.740 10.384) 12.071 12.857 ( 2.171 1.514 -19.539) 19.717 13.412 ( -1.221 2.613 0.967) 3.042 13.919 ( 3.813 0.893 -1.794) 4.308 14.377 ( -4.785 -4.074 2.020) 6.601 14.471 ( -6.712 -11.009 -2.366) 13.109 14.706 ( -13.518 -2.753 6.238) 15.141 15.027 ( 0.387 -12.727 8.711) 15.427 15.522 ( -7.906 1.385 0.885) 8.075 15.657 ( -14.852 6.153 1.612) 16.156 17.312 ( 20.174 5.664 -5.994) 21.794 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -21.836 -3.674 10.804) 24.638 1.390 ( -21.596 -2.871 12.410) 25.072 2.231 ( -19.151 -5.568 2.777) 20.136 2.433 ( -3.623 -4.488 -2.238) 6.186 2.453 ( 6.043 -3.049 -0.538) 6.790 2.569 ( -1.533 -3.272 1.289) 3.836 2.664 ( -2.892 0.062 -1.342) 3.188 2.763 ( 5.082 -4.816 5.166) 8.701 2.820 ( -4.635 -0.416 2.429) 5.249 2.952 ( 2.986 1.091 0.736) 3.263 2.999 ( -2.786 3.681 -1.534) 4.865 3.132 ( -4.911 5.292 -2.663) 7.695 3.326 ( 3.868 4.070 0.051) 5.615 3.405 ( 0.665 -1.879 -4.508) 4.929 3.568 ( 5.108 -0.525 -1.098) 5.251 3.672 ( 7.583 1.389 -0.700) 7.741 3.805 ( -3.206 -2.361 2.408) 4.653 3.991 ( -0.570 -1.457 1.207) 1.976 4.202 ( 4.684 0.643 12.176) 13.062 4.721 ( -0.772 -2.524 -17.784) 17.979 4.848 ( -2.034 0.906 -1.184) 2.521 4.968 ( -2.638 0.209 -0.868) 2.785 5.010 ( 2.836 0.205 -0.799) 2.954 5.095 ( 0.075 2.592 -1.865) 3.194 5.305 ( 0.366 -0.050 5.623) 5.635 5.347 ( -2.978 -0.425 6.258) 6.944 5.591 ( -0.459 1.188 -3.146) 3.394 5.625 ( 2.295 0.027 -4.315) 4.887 5.694 ( -1.100 1.351 -4.278) 4.619 5.932 ( 10.108 1.559 0.329) 10.233 6.673 ( 5.123 2.778 7.556) 9.543 6.922 ( 1.157 -2.336 9.624) 9.971 7.008 ( 0.700 -0.285 -8.478) 8.512 7.124 ( -4.797 0.568 -8.923) 10.147 7.591 ( -0.149 -0.092 13.144) 13.145 7.985 ( -1.002 -0.409 -5.665) 5.768 8.166 ( -4.612 -0.695 -0.057) 4.664 8.409 ( 4.178 -1.002 0.431) 4.318 9.283 ( -0.941 0.242 6.139) 6.215 9.393 ( -3.853 -1.601 5.837) 7.175 9.619 ( 0.444 1.655 -7.090) 7.294 9.770 ( -1.353 -1.100 -5.575) 5.841 10.165 ( 2.392 -1.166 1.582) 3.096 10.259 ( 2.165 -3.510 -1.051) 4.256 10.404 ( -1.468 1.672 4.131) 4.692 10.445 ( -7.162 1.376 -1.198) 7.391 10.855 ( 5.858 -0.847 2.840) 6.565 10.925 ( 1.396 0.803 -3.106) 3.498 11.086 ( -3.046 1.207 -4.323) 5.424 11.234 ( 1.150 -3.254 -0.632) 3.509 11.387 ( -3.631 4.160 0.373) 5.534 11.455 ( -0.858 0.708 -3.870) 4.027 12.079 ( -2.180 -1.208 9.059) 9.396 12.249 ( 6.702 2.331 14.926) 16.526 12.361 ( 5.742 1.312 -4.702) 7.536 12.642 ( 3.698 -0.038 -7.797) 8.629 12.779 ( 2.399 4.813 4.439) 6.973 13.460 ( 5.672 4.849 -7.171) 10.349 13.801 ( -11.340 -3.842 -9.416) 15.232 14.230 ( 1.197 -8.844 -3.645) 9.640 14.373 ( -9.144 -3.446 9.106) 13.357 14.535 ( -10.635 4.499 1.047) 11.594 15.067 ( -0.660 -16.049 -0.046) 16.063 15.165 ( -0.807 -10.503 -3.904) 11.234 15.845 ( -15.819 16.513 24.322) 33.384 17.497 ( 16.625 2.861 -12.599) 21.055 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -0.000 0.396 10.385) 10.392 2.025 ( -0.000 -0.003 5.422) 5.422 2.289 ( -0.000 -5.244 12.214) 13.293 2.345 ( -0.000 1.270 0.080) 1.273 2.507 ( -0.000 4.181 3.304) 5.329 2.596 ( 0.000 1.219 -1.205) 1.714 2.613 ( 0.000 -1.444 -4.181) 4.423 2.723 ( -0.000 5.751 0.461) 5.769 2.832 ( -0.000 -2.930 0.680) 3.008 2.920 ( 0.000 -3.964 -0.958) 4.078 3.120 ( 0.000 -9.388 -1.699) 9.540 3.215 ( -0.000 2.106 5.698) 6.075 3.306 ( -0.000 1.960 1.725) 2.611 3.388 ( 0.000 -3.627 -2.898) 4.642 3.484 ( 0.000 -3.191 -4.531) 5.542 3.680 ( 0.000 -2.969 -3.308) 4.445 3.787 ( -0.000 10.108 4.930) 11.247 3.836 ( -0.000 5.027 0.120) 5.029 4.154 ( -0.000 -1.247 1.952) 2.316 4.812 ( -0.000 -3.645 1.148) 3.822 4.960 ( -0.000 0.314 2.367) 2.388 5.032 ( 0.000 -1.733 -0.517) 1.808 5.074 ( 0.000 -2.541 -0.531) 2.595 5.190 ( 0.000 -1.704 -0.389) 1.747 5.269 ( 0.000 -2.613 -2.143) 3.379 5.396 ( 0.000 0.594 -1.472) 1.588 5.425 ( 0.000 1.927 -0.834) 2.099 5.688 ( -0.000 0.224 0.025) 0.225 5.730 ( 0.000 1.478 -0.620) 1.603 5.833 ( 0.000 0.337 -5.813) 5.823 6.354 ( 0.000 -1.346 -0.649) 1.494 6.617 ( -0.000 4.355 1.445) 4.589 7.199 ( 0.000 -3.861 -1.103) 4.016 7.407 ( -0.000 -0.080 0.196) 0.212 7.479 ( 0.000 3.208 -1.491) 3.537 8.082 ( -0.000 -0.104 0.299) 0.317 8.258 ( -0.000 -2.509 4.252) 4.937 8.468 ( 0.000 -3.025 -0.058) 3.026 9.257 ( 0.000 -2.873 -0.372) 2.897 9.450 ( -0.000 2.205 -0.156) 2.211 9.792 ( 0.000 -1.472 -0.573) 1.579 9.890 ( -0.000 2.401 4.015) 4.678 9.969 ( 0.000 -1.421 -3.027) 3.343 10.256 ( -0.000 2.488 0.493) 2.537 10.287 ( -0.000 6.657 3.727) 7.629 10.331 ( -0.000 -0.517 2.084) 2.147 10.917 ( 0.000 0.231 -2.708) 2.718 10.933 ( 0.000 0.077 -0.301) 0.310 11.072 ( 0.000 -1.629 -7.484) 7.659 11.110 ( 0.000 3.966 -1.565) 4.264 11.284 ( -0.000 -0.944 0.866) 1.281 11.768 ( 0.000 2.043 -12.505) 12.671 11.954 ( -0.000 -2.550 1.366) 2.893 11.976 ( -0.000 -2.819 14.176) 14.454 12.261 ( -0.000 5.864 1.036) 5.955 12.387 ( -0.000 1.463 -0.117) 1.467 13.049 ( 0.000 -5.526 -11.694) 12.934 13.436 ( 0.000 10.816 -12.735) 16.709 14.035 ( -0.000 -7.385 8.249) 11.071 14.205 ( -0.000 -17.022 17.750) 24.592 14.556 ( -0.000 -1.593 5.958) 6.167 14.789 ( 0.000 -1.426 0.066) 1.428 15.315 ( -0.000 21.418 26.616) 34.163 15.686 ( -0.000 -7.073 1.459) 7.222 16.282 ( 0.000 -10.691 -26.561) 28.632 16.558 ( -0.000 8.136 0.825) 8.178 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -8.090 -3.119 4.700) 9.862 2.088 ( 4.004 -2.315 4.662) 6.567 2.204 ( -17.038 -0.890 0.595) 17.072 2.377 ( 2.279 -11.268 4.313) 12.279 2.516 ( -3.290 4.076 3.924) 6.545 2.615 ( 3.351 0.142 -3.655) 4.961 2.654 ( 3.327 2.881 1.765) 4.742 2.829 ( 7.499 -0.882 0.990) 7.615 2.849 ( 4.201 -4.580 -0.348) 6.225 2.901 ( -1.482 1.778 4.594) 5.144 3.029 ( -1.649 -3.868 -0.772) 4.276 3.259 ( 2.483 3.264 -0.969) 4.214 3.302 ( -2.197 1.197 -3.094) 3.979 3.372 ( 2.037 -2.895 -0.551) 3.582 3.425 ( 1.309 -1.197 -1.916) 2.611 3.573 ( -6.284 -2.965 -2.449) 7.367 3.907 ( 0.927 3.736 5.007) 6.316 3.935 ( 2.178 4.235 4.306) 6.421 4.110 ( -7.880 -1.239 3.010) 8.526 4.810 ( 1.846 -3.209 1.305) 3.926 4.984 ( -0.920 -0.680 -1.289) 1.724 4.990 ( -0.882 -3.447 -7.559) 8.354 5.025 ( 1.729 -1.270 0.230) 2.157 5.127 ( -0.436 0.519 -5.458) 5.500 5.251 ( -0.716 -0.688 2.410) 2.606 5.399 ( -0.915 0.818 1.673) 2.075 5.471 ( 4.547 2.138 0.448) 5.044 5.665 ( -0.850 0.638 -3.114) 3.290 5.698 ( -0.103 1.102 -5.044) 5.164 5.781 ( -0.668 2.693 -4.662) 5.425 6.402 ( 1.675 -0.295 7.293) 7.489 6.704 ( 1.763 1.994 6.406) 6.937 7.124 ( -0.343 -2.217 -6.566) 6.939 7.429 ( -2.937 2.626 -6.535) 7.631 7.464 ( -0.068 -0.111 8.342) 8.343 8.064 ( -0.206 -0.226 -2.914) 2.930 8.284 ( 1.102 -3.392 2.879) 4.584 8.418 ( -3.547 -2.316 -0.216) 4.242 9.254 ( -0.103 -1.842 3.141) 3.643 9.472 ( -1.423 1.403 2.967) 3.578 9.724 ( -0.925 -0.762 -7.267) 7.365 9.846 ( 0.710 0.590 -7.634) 7.689 10.043 ( 1.304 -0.493 7.915) 8.037 10.242 ( -2.148 -1.772 1.281) 3.065 10.416 ( 4.782 1.580 2.620) 5.677 10.424 ( 3.047 4.347 6.120) 8.102 10.805 ( -8.297 0.235 -0.620) 8.324 10.975 ( -0.130 -0.177 -5.590) 5.595 11.019 ( 6.416 2.981 -0.324) 7.082 11.122 ( 1.675 3.063 -4.199) 5.461 11.304 ( 0.838 0.057 2.351) 2.497 11.600 ( -1.102 1.891 -14.129) 14.298 11.990 ( 1.603 -2.107 5.684) 6.270 12.103 ( -1.277 -3.645 9.879) 10.607 12.373 ( -1.078 1.730 -0.623) 2.132 12.398 ( 1.798 4.358 10.549) 11.554 12.857 ( -1.208 -0.801 -14.775) 14.846 13.383 ( 2.592 11.295 -13.925) 18.116 13.988 ( -7.935 -8.835 10.054) 15.560 14.309 ( 8.641 -14.634 5.134) 17.753 14.609 ( -2.780 -5.434 7.657) 9.792 14.792 ( -0.703 -2.978 6.875) 7.525 15.470 ( -18.662 -4.326 -3.700) 19.510 15.674 ( -2.367 -0.436 -0.846) 2.551 15.954 ( -5.237 7.556 2.429) 9.509 16.726 ( 17.445 4.765 -5.714) 18.966 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -15.611 -3.384 7.984) 17.858 1.950 ( -18.491 -1.073 4.138) 18.978 2.154 ( 7.881 -7.035 -2.625) 10.885 2.273 ( 2.578 -10.555 -6.386) 12.603 2.592 ( -0.394 -2.711 -0.186) 2.746 2.630 ( 2.625 -0.409 8.296) 8.711 2.692 ( 0.257 -0.288 -2.647) 2.675 2.852 ( -2.826 -0.140 -2.897) 4.050 2.876 ( 1.709 -1.919 1.745) 3.106 2.919 ( -2.176 1.312 1.763) 3.093 3.074 ( 1.874 4.274 3.408) 5.779 3.259 ( -3.140 0.998 -1.220) 3.514 3.328 ( -0.788 2.026 -0.916) 2.359 3.341 ( 6.414 1.461 -1.796) 6.818 3.420 ( -4.842 -0.548 -0.133) 4.875 3.463 ( 3.957 -2.306 -2.145) 5.057 3.964 ( -2.522 -2.539 1.750) 3.984 4.003 ( -2.916 -0.723 0.895) 3.135 4.092 ( 0.731 -0.325 12.934) 12.958 4.767 ( -2.028 -1.838 -17.136) 17.353 4.852 ( 3.196 -1.583 0.548) 3.608 4.930 ( -2.198 0.818 -2.871) 3.707 5.050 ( 1.100 -0.834 0.188) 1.393 5.092 ( 0.293 1.283 -2.272) 2.626 5.301 ( -0.251 0.849 6.553) 6.612 5.420 ( -1.921 0.560 4.278) 4.723 5.561 ( 3.232 2.089 -2.511) 4.595 5.605 ( -0.378 0.456 -5.054) 5.089 5.671 ( 5.436 0.176 -2.145) 5.847 5.743 ( -1.986 4.621 -3.667) 6.225 6.553 ( 2.781 1.166 11.036) 11.440 6.845 ( 3.164 -1.235 10.339) 10.883 7.004 ( -0.235 -0.456 -10.411) 10.424 7.282 ( -5.070 1.960 -10.553) 11.871 7.596 ( -0.211 -0.208 13.097) 13.100 8.002 ( -0.314 -0.303 -6.478) 6.493 8.306 ( 2.616 -3.634 1.209) 4.638 8.333 ( -5.791 -1.074 -0.292) 5.897 9.299 ( -0.132 -0.453 6.048) 6.066 9.496 ( -3.045 -0.172 4.440) 5.386 9.614 ( -0.146 0.871 -8.027) 8.075 9.768 ( 1.267 -0.711 -7.754) 7.889 10.127 ( 0.098 -1.192 5.117) 5.255 10.219 ( 0.063 -2.126 -0.105) 2.130 10.482 ( -2.063 -0.149 4.375) 4.839 10.570 ( 6.557 -2.298 0.710) 6.984 10.712 ( -5.872 3.102 3.658) 7.582 10.917 ( 0.080 0.876 -5.388) 5.459 11.111 ( 0.533 2.871 -3.582) 4.622 11.138 ( 5.542 3.217 -0.779) 6.455 11.375 ( 2.956 2.681 3.263) 5.155 11.468 ( -0.426 1.721 -7.120) 7.337 12.094 ( 2.498 0.159 7.883) 8.271 12.144 ( -0.241 -4.840 7.762) 9.150 12.328 ( -1.494 1.429 -4.473) 4.928 12.619 ( -1.487 0.992 -0.219) 1.801 12.686 ( 2.216 6.467 1.725) 7.050 13.347 ( 4.093 8.673 -14.491) 17.377 13.950 ( -4.026 -7.315 8.682) 12.045 14.267 ( -0.135 -11.642 -6.023) 13.108 14.590 ( -5.081 -5.448 9.737) 12.260 14.873 ( 0.094 -8.174 11.215) 13.878 15.075 ( -16.833 -4.665 -9.079) 19.686 15.335 ( -6.179 -12.774 -16.971) 22.122 16.231 ( -10.150 19.819 24.196) 32.882 16.932 ( 21.770 1.815 -12.221) 25.031 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( -18.505 0.916 10.414) 21.254 1.800 ( -16.717 -0.014 10.346) 19.660 2.101 ( 6.181 -9.722 -8.717) 14.447 2.195 ( 9.384 -10.636 -7.978) 16.274 2.584 ( -0.876 -0.864 3.366) 3.584 2.609 ( -4.685 -2.320 -2.645) 5.859 2.708 ( -8.126 0.446 -0.861) 8.183 2.762 ( 3.339 -2.075 5.958) 7.138 2.912 ( -1.006 0.580 1.909) 2.235 2.929 ( 0.775 1.432 -1.347) 2.113 3.106 ( -7.002 2.730 2.884) 8.050 3.235 ( -0.287 0.140 1.364) 1.401 3.314 ( -2.176 1.368 -2.810) 3.808 3.337 ( -1.166 2.609 -0.671) 2.935 3.464 ( 6.684 2.773 -0.677) 7.268 3.537 ( 9.598 -0.491 -1.875) 9.792 3.880 ( -6.558 -3.317 2.072) 7.636 3.966 ( 0.639 -5.688 -0.766) 5.775 4.314 ( 4.154 -0.915 17.321) 17.836 4.494 ( -2.174 -0.169 -20.248) 20.365 4.876 ( -1.923 2.566 -1.060) 3.377 4.923 ( 4.188 0.011 0.029) 4.188 5.044 ( -2.775 0.775 0.720) 2.970 5.086 ( 0.917 0.779 -1.502) 1.924 5.388 ( -1.090 0.849 6.722) 6.862 5.456 ( -0.978 -0.176 5.039) 5.136 5.518 ( 0.847 -0.110 -5.270) 5.338 5.566 ( 1.238 0.326 -4.296) 4.483 5.702 ( -3.810 5.237 -3.188) 7.218 5.800 ( 9.759 -0.298 1.252) 9.843 6.747 ( 3.267 1.987 11.102) 11.742 6.869 ( 0.200 1.132 -11.482) 11.539 7.012 ( 2.994 -3.443 12.067) 12.900 7.079 ( -5.402 0.960 -11.673) 12.898 7.754 ( -0.138 -0.158 13.069) 13.071 7.895 ( -0.286 -0.252 -10.070) 10.077 8.242 ( -5.871 0.446 0.046) 5.888 8.332 ( 4.210 -3.627 0.127) 5.558 9.383 ( -0.290 0.634 7.759) 7.790 9.464 ( -1.107 -0.922 -2.659) 3.024 9.580 ( -1.349 1.679 1.544) 2.650 9.681 ( 0.720 -1.682 -7.306) 7.531 10.163 ( 0.096 -0.691 2.242) 2.348 10.199 ( 1.209 -1.618 -1.512) 2.523 10.488 ( -2.966 -0.486 2.842) 4.136 10.517 ( -4.944 -1.956 -2.225) 5.764 10.818 ( 4.796 0.409 5.124) 7.031 10.857 ( 0.549 -0.263 -4.831) 4.869 11.115 ( -0.636 3.052 1.159) 3.326 11.174 ( 2.312 0.626 -3.184) 3.984 11.429 ( -1.731 1.051 0.051) 2.026 11.462 ( 1.149 2.482 -1.047) 2.929 12.187 ( -0.048 -2.008 7.327) 7.597 12.237 ( -1.831 -0.761 -6.746) 7.031 12.354 ( 9.090 3.492 16.039) 18.764 12.479 ( 1.757 8.598 -16.414) 18.613 12.962 ( 1.455 0.761 22.075) 22.136 13.235 ( 1.949 2.801 -22.460) 22.718 13.909 ( -9.642 -2.740 3.402) 10.585 14.074 ( 2.182 -9.285 -5.011) 10.774 14.612 ( -8.146 -4.236 12.946) 15.871 14.718 ( -11.771 2.616 -6.263) 13.588 14.933 ( -1.580 -14.288 -0.443) 14.382 15.011 ( 2.375 -12.085 -3.260) 12.740 16.489 ( -14.722 17.650 21.896) 31.744 17.057 ( 20.412 -0.867 -17.786) 27.088 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.000 -10.736 -3.299) 11.231 2.121 ( -0.000 -5.397 3.793) 6.596 2.210 ( 0.000 -9.771 -3.362) 10.333 2.434 ( -0.000 -1.677 4.082) 4.413 2.569 ( 0.000 1.796 -1.858) 2.585 2.594 ( 0.000 -1.363 -3.526) 3.780 2.615 ( -0.000 1.738 3.916) 4.285 2.803 ( -0.000 3.359 6.780) 7.567 2.810 ( -0.000 -2.153 1.500) 2.624 3.001 ( -0.000 -5.759 2.061) 6.117 3.035 ( -0.000 2.861 8.320) 8.798 3.214 ( 0.000 2.437 -4.296) 4.939 3.279 ( 0.000 2.367 -4.427) 5.020 3.283 ( 0.000 -5.133 -4.729) 6.979 3.428 ( -0.000 1.528 0.651) 1.661 3.586 ( 0.000 0.352 -1.437) 1.480 3.965 ( -0.000 -1.492 1.473) 2.096 4.001 ( -0.000 1.908 5.917) 6.217 4.205 ( -0.000 -2.240 6.274) 6.662 4.792 ( -0.000 -2.465 1.996) 3.172 4.812 ( 0.000 -1.507 -18.359) 18.421 4.984 ( -0.000 -1.441 0.813) 1.654 4.993 ( 0.000 -0.117 -1.459) 1.463 5.076 ( 0.000 0.034 -2.874) 2.874 5.310 ( -0.000 0.980 5.682) 5.766 5.446 ( -0.000 1.406 3.911) 4.156 5.467 ( -0.000 1.413 1.704) 2.213 5.625 ( 0.000 0.936 -8.154) 8.207 5.625 ( 0.000 0.118 -4.697) 4.699 5.777 ( 0.000 6.387 -3.014) 7.063 6.518 ( -0.000 -0.129 13.120) 13.120 6.792 ( -0.000 -0.263 9.085) 9.088 7.009 ( 0.000 -0.169 -10.759) 10.761 7.361 ( 0.000 2.681 -11.275) 11.589 7.600 ( -0.000 -0.255 13.177) 13.180 8.006 ( 0.000 -0.296 -6.647) 6.653 8.269 ( -0.000 -5.024 1.714) 5.309 8.427 ( 0.000 -1.041 -0.409) 1.118 9.299 ( -0.000 -0.813 5.935) 5.991 9.542 ( -0.000 1.056 5.121) 5.229 9.625 ( 0.000 -0.172 -9.453) 9.455 9.736 ( 0.000 -0.914 -8.298) 8.348 10.132 ( -0.000 0.714 7.111) 7.147 10.303 ( -0.000 -1.245 3.052) 3.296 10.313 ( 0.000 -3.047 -0.898) 3.177 10.540 ( -0.000 -0.117 5.638) 5.639 10.898 ( 0.000 0.337 -3.549) 3.565 10.938 ( -0.000 2.056 0.922) 2.253 10.960 ( 0.000 7.505 -2.068) 7.785 11.095 ( 0.000 3.154 -2.354) 3.935 11.332 ( -0.000 0.505 2.921) 2.965 11.470 ( 0.000 1.788 -9.971) 10.130 12.049 ( -0.000 -2.282 9.517) 9.787 12.155 ( -0.000 -4.379 3.758) 5.770 12.352 ( 0.000 1.294 -4.753) 4.926 12.620 ( -0.000 4.328 19.770) 20.238 12.707 ( 0.000 3.176 -14.389) 14.735 13.261 ( 0.000 12.446 -18.200) 22.049 14.132 ( -0.000 -18.725 3.801) 19.107 14.137 ( -0.000 -6.761 10.046) 12.110 14.657 ( -0.000 -6.096 3.165) 6.868 14.867 ( -0.000 -5.064 11.221) 12.311 15.339 ( 0.000 -15.301 -24.228) 28.656 15.566 ( 0.000 -2.556 -4.152) 4.876 16.375 ( -0.000 19.399 22.899) 30.012 16.498 ( 0.000 2.244 -11.890) 12.100 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 5.576 -14.757 -8.262) 17.808 1.968 ( 2.913 -15.276 -9.715) 18.336 2.170 ( -8.563 -1.793 7.499) 11.523 2.302 ( -14.216 0.172 3.434) 14.626 2.600 ( 0.070 -2.198 3.319) 3.982 2.611 ( 4.960 -1.081 -3.606) 6.227 2.672 ( 0.877 -0.913 3.521) 3.742 2.837 ( 1.567 -0.435 1.143) 1.988 2.878 ( -1.131 1.996 -0.972) 2.491 2.968 ( -2.345 0.308 0.637) 2.450 3.112 ( 1.253 -4.606 -0.361) 4.787 3.196 ( 5.162 -1.622 -0.773) 5.466 3.266 ( -0.832 4.743 -0.900) 4.898 3.271 ( 8.168 -3.805 -1.066) 9.073 3.439 ( -2.986 5.407 0.439) 6.192 3.554 ( -5.123 3.877 0.186) 6.427 3.940 ( 0.524 -6.218 -0.183) 6.243 4.038 ( -1.785 -0.573 -0.314) 1.901 4.290 ( -2.835 -2.256 17.185) 17.563 4.558 ( -1.678 1.711 -20.662) 20.800 4.820 ( 2.099 -1.198 2.252) 3.304 4.948 ( -2.551 1.344 -1.344) 3.181 5.018 ( 2.862 -1.225 0.732) 3.198 5.065 ( 1.203 0.206 -0.929) 1.534 5.391 ( 0.387 0.801 5.087) 5.164 5.492 ( -1.430 0.828 1.836) 2.470 5.514 ( 1.530 0.709 -2.161) 2.742 5.537 ( 0.075 1.319 -4.824) 5.002 5.593 ( 3.060 -0.154 0.417) 3.092 5.799 ( -2.131 8.365 -1.614) 8.782 6.692 ( 0.614 0.260 13.981) 13.997 6.873 ( -0.248 2.108 -12.079) 12.264 6.919 ( 2.401 -2.808 11.110) 11.708 7.212 ( -2.795 2.114 -13.013) 13.476 7.758 ( -0.126 -0.281 13.007) 13.010 7.900 ( -0.081 -0.273 -10.383) 10.387 8.249 ( 1.488 -5.386 0.515) 5.612 8.392 ( -3.467 0.416 -0.571) 3.538 9.379 ( 0.318 0.075 6.934) 6.942 9.500 ( -1.348 0.059 -8.380) 8.488 9.615 ( -0.716 0.598 6.173) 6.243 9.638 ( 1.614 -2.034 -7.858) 8.276 10.197 ( -2.064 0.178 4.410) 4.872 10.218 ( -3.051 -1.548 -1.199) 3.625 10.422 ( 8.153 -3.043 2.263) 8.992 10.551 ( -0.039 -4.996 1.255) 5.151 10.846 ( -4.259 1.260 1.379) 4.651 10.888 ( -3.301 4.355 -5.056) 7.445 11.067 ( 5.303 4.259 -2.690) 7.314 11.124 ( -0.171 3.562 1.764) 3.979 11.385 ( 1.877 0.794 2.529) 3.248 11.422 ( 1.606 2.460 -2.444) 3.822 12.171 ( 0.589 -3.002 4.848) 5.732 12.188 ( 2.481 -0.188 12.948) 13.185 12.289 ( -0.583 1.054 -6.010) 6.130 12.538 ( -3.637 6.589 -15.889) 17.582 12.917 ( 1.001 3.985 21.889) 22.272 13.149 ( 3.122 9.157 -20.070) 22.280 13.999 ( -0.843 -15.390 2.664) 15.641 14.179 ( -4.025 -6.079 4.294) 8.462 14.635 ( 2.807 -8.508 3.524) 9.627 14.924 ( -1.892 -13.831 -18.910) 23.505 14.954 ( -2.059 -7.751 11.875) 14.329 15.344 ( -17.184 -1.913 -6.710) 18.547 16.449 ( 18.984 -1.697 -18.428) 26.512 16.785 ( -5.513 19.273 21.680) 29.527 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 -19.512 -10.274) 22.052 1.657 ( 0.000 -19.143 -13.022) 23.152 2.294 ( -0.000 -2.931 4.594) 5.449 2.474 ( -0.000 -6.757 3.407) 7.568 2.486 ( 0.000 4.953 -4.036) 6.389 2.625 ( -0.000 -3.114 3.038) 4.351 2.673 ( 0.000 -3.167 -0.983) 3.316 2.864 ( -0.000 0.425 4.005) 4.028 2.875 ( 0.000 1.037 -3.227) 3.390 2.933 ( 0.000 -15.793 -5.583) 16.751 3.011 ( -0.000 -1.360 3.112) 3.396 3.070 ( 0.000 0.932 -8.929) 8.978 3.240 ( -0.000 5.029 3.411) 6.076 3.357 ( -0.000 2.368 5.058) 5.585 3.527 ( -0.000 6.511 1.674) 6.722 3.630 ( -0.000 6.102 0.304) 6.110 3.873 ( 0.000 -6.309 -1.345) 6.451 4.030 ( 0.000 -0.913 -1.946) 2.150 4.361 ( 0.000 4.200 -17.768) 18.258 4.520 ( -0.000 -2.116 19.876) 19.988 4.824 ( -0.000 -1.288 2.322) 2.655 4.976 ( -0.000 -3.002 0.602) 3.062 4.989 ( -0.000 3.387 -0.339) 3.404 5.052 ( -0.000 0.249 0.768) 0.808 5.375 ( 0.000 -0.291 -5.304) 5.312 5.439 ( 0.000 -1.610 -6.665) 6.857 5.541 ( -0.000 0.016 3.161) 3.161 5.557 ( -0.000 3.669 3.819) 5.296 5.619 ( -0.000 0.392 5.313) 5.328 5.881 ( -0.000 9.848 -0.473) 9.859 6.744 ( 0.000 3.475 -9.795) 10.393 6.874 ( -0.000 0.721 12.115) 12.136 7.000 ( -0.000 -4.272 9.441) 10.362 7.092 ( 0.000 2.119 -11.810) 11.998 7.754 ( 0.000 -0.209 -13.149) 13.150 7.896 ( -0.000 -0.491 9.940) 9.952 8.195 ( 0.000 -5.520 0.044) 5.520 8.419 ( 0.000 1.924 -0.776) 2.074 9.370 ( 0.000 -0.916 -6.950) 7.011 9.506 ( 0.000 -3.314 -7.659) 8.345 9.509 ( -0.000 1.340 6.804) 6.935 9.704 ( -0.000 -0.295 6.893) 6.899 10.209 ( 0.000 -0.236 -2.584) 2.595 10.293 ( -0.000 -0.703 3.942) 4.005 10.342 ( -0.000 -1.312 1.558) 2.037 10.490 ( 0.000 -6.064 -2.179) 6.444 10.880 ( 0.000 4.839 -1.799) 5.163 10.916 ( 0.000 -0.446 -1.630) 1.690 11.028 ( -0.000 2.745 0.067) 2.746 11.203 ( -0.000 3.017 4.862) 5.722 11.388 ( 0.000 -0.304 -2.743) 2.760 11.410 ( -0.000 -0.244 3.087) 3.096 12.189 ( 0.000 0.015 -7.897) 7.897 12.241 ( -0.000 3.583 7.446) 8.263 12.363 ( -0.000 2.012 8.780) 9.007 12.439 ( 0.000 6.407 -8.361) 10.533 12.947 ( 0.000 5.793 -19.879) 20.706 13.208 ( -0.000 5.653 20.047) 20.829 13.869 ( 0.000 -14.351 -1.114) 14.394 14.279 ( -0.000 -6.490 9.689) 11.662 14.526 ( 0.000 -6.658 -3.378) 7.466 14.600 ( 0.000 -13.411 -14.884) 20.035 15.071 ( -0.000 -10.371 14.607) 17.914 15.409 ( 0.000 -1.094 -6.906) 6.992 15.990 ( 0.000 -4.342 -25.206) 25.577 17.216 ( -0.000 17.925 17.703) 25.193 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -0.000 0.000 18.226) 18.226 1.804 ( -0.000 0.000 18.226) 18.226 2.318 ( -0.000 0.000 1.973) 1.973 2.399 ( 0.000 0.000 2.223) 2.223 2.399 ( -0.000 -0.000 2.223) 2.223 2.552 ( 0.000 -0.000 -5.758) 5.758 2.651 ( 0.000 -0.000 -1.537) 1.537 2.651 ( 0.000 -0.000 -1.537) 1.537 2.883 ( -0.000 0.000 0.924) 0.924 2.883 ( -0.000 0.000 0.924) 0.924 2.909 ( -0.000 0.000 21.676) 21.676 3.377 ( -0.000 0.000 9.776) 9.776 3.443 ( 0.000 -0.000 -5.498) 5.498 3.443 ( 0.000 -0.000 -5.498) 5.498 3.506 ( -0.000 0.000 6.550) 6.550 3.672 ( 0.000 -0.000 -7.446) 7.446 3.672 ( 0.000 -0.000 -7.446) 7.446 3.748 ( 0.000 -0.000 -7.128) 7.128 4.232 ( -0.000 0.000 0.039) 0.039 4.878 ( -0.000 0.000 2.683) 2.683 4.878 ( -0.000 0.000 2.683) 2.683 5.097 ( 0.000 -0.000 -0.047) 0.047 5.097 ( -0.000 -0.000 -0.047) 0.047 5.169 ( -0.000 0.000 11.840) 11.840 5.397 ( 0.000 -0.000 -3.939) 3.939 5.397 ( 0.000 -0.000 -3.939) 3.939 5.399 ( 0.000 -0.000 -3.094) 3.094 5.670 ( -0.000 0.000 4.158) 4.158 5.670 ( -0.000 0.000 4.158) 4.158 5.941 ( 0.000 -0.000 -9.468) 9.468 6.482 ( 0.000 -0.000 -5.931) 5.931 6.482 ( 0.000 -0.000 -5.931) 5.931 7.338 ( -0.000 0.000 3.860) 3.860 7.338 ( -0.000 0.000 3.860) 3.860 7.462 ( 0.000 -0.000 -8.630) 8.630 8.062 ( -0.000 0.000 3.386) 3.386 8.237 ( -0.000 0.000 6.139) 6.139 8.539 ( -0.000 0.000 0.418) 0.418 9.387 ( 0.000 -0.000 -3.714) 3.714 9.387 ( 0.000 -0.000 -3.714) 3.714 9.753 ( -0.000 0.000 9.922) 9.922 9.753 ( -0.000 0.000 9.922) 9.922 10.099 ( 0.000 -0.000 -7.887) 7.887 10.099 ( 0.000 -0.000 -7.887) 7.887 10.277 ( -0.000 0.000 1.459) 1.459 10.277 ( -0.000 0.000 1.459) 1.459 10.949 ( -0.000 0.000 1.035) 1.035 10.949 ( -0.000 -0.000 1.035) 1.035 11.092 ( 0.000 -0.000 -3.923) 3.923 11.092 ( 0.000 -0.000 -3.923) 3.923 11.293 ( -0.000 0.000 0.070) 0.070 11.770 ( -0.000 0.000 14.983) 14.983 11.995 ( 0.000 -0.000 -14.032) 14.032 12.098 ( 0.000 -0.000 -6.443) 6.443 12.098 ( 0.000 -0.000 -6.443) 6.443 12.346 ( -0.000 0.000 2.460) 2.460 13.365 ( 0.000 -0.000 -11.808) 11.808 13.365 ( 0.000 -0.000 -11.808) 11.808 14.259 ( -0.000 0.000 3.662) 3.662 14.291 ( -0.000 0.000 31.763) 31.763 14.291 ( -0.000 0.000 31.763) 31.763 14.527 ( 0.000 -0.000 -0.122) 0.122 14.861 ( 0.000 -0.000 -1.636) 1.636 16.040 ( 0.000 0.000 7.919) 7.919 16.040 ( -0.000 -0.000 7.919) 7.919 16.823 ( 0.000 -0.000 -27.685) 27.685 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 0.133 0.077 13.975) 13.976 2.014 ( -0.779 -0.450 8.210) 8.260 2.272 ( -7.685 -4.437 0.896) 8.919 2.363 ( -4.523 -2.611 10.016) 11.296 2.521 ( 2.744 1.584 5.953) 6.744 2.532 ( 1.982 1.144 0.266) 2.304 2.657 ( 1.996 1.152 -2.466) 3.375 2.665 ( 4.151 2.397 -0.737) 4.850 2.912 ( 0.573 0.331 2.476) 2.563 2.914 ( 2.138 1.235 0.686) 2.563 3.169 ( 0.716 0.413 13.410) 13.435 3.308 ( -4.933 -2.848 -6.464) 8.616 3.322 ( -1.299 -0.750 -0.973) 1.788 3.416 ( -8.427 -4.865 -3.989) 10.516 3.559 ( 2.671 1.542 0.737) 3.171 3.641 ( 6.184 3.570 -2.295) 7.500 3.650 ( 0.216 0.125 -2.222) 2.236 3.738 ( 5.364 3.097 -0.788) 6.243 4.175 ( -7.594 -4.384 2.840) 9.217 4.878 ( -1.448 -0.836 2.551) 3.051 4.957 ( 2.814 1.625 3.063) 4.466 5.071 ( -1.606 -0.927 -1.379) 2.311 5.093 ( -0.736 -0.425 -0.015) 0.849 5.221 ( -2.268 -1.309 -0.298) 2.636 5.321 ( -2.055 -1.186 -2.932) 3.772 5.378 ( 0.291 0.168 -1.565) 1.600 5.397 ( 3.090 1.784 -1.636) 3.925 5.684 ( -0.608 -0.351 -0.558) 0.897 5.704 ( 0.227 0.131 -0.011) 0.263 5.823 ( 0.217 0.125 -9.271) 9.275 6.400 ( -1.367 -0.789 -0.396) 1.627 6.529 ( 4.276 2.469 2.145) 5.384 7.284 ( -3.314 -1.913 -1.587) 4.142 7.399 ( 1.381 0.797 -2.282) 2.784 7.409 ( 0.050 0.029 0.427) 0.431 8.084 ( -0.134 -0.077 0.408) 0.436 8.302 ( -0.901 -0.520 5.816) 5.908 8.513 ( -3.141 -1.813 0.088) 3.628 9.319 ( -2.102 -1.214 -0.619) 2.505 9.395 ( 1.113 0.643 0.010) 1.286 9.822 ( -0.642 -0.371 -0.520) 0.905 9.846 ( 0.633 0.366 2.332) 2.444 10.030 ( 1.136 0.656 -0.254) 1.336 10.083 ( 2.436 1.406 1.364) 3.126 10.307 ( 0.752 0.434 1.104) 1.404 10.320 ( 3.147 1.817 2.747) 4.555 10.899 ( -3.784 -2.184 -1.627) 4.662 10.969 ( 1.598 0.922 -4.039) 4.440 11.024 ( -0.325 -0.188 -1.061) 1.125 11.089 ( 3.406 1.966 -5.886) 7.079 11.300 ( 0.590 0.341 -0.095) 0.688 11.742 ( -0.758 -0.438 -13.064) 13.093 11.998 ( -2.730 -1.576 9.271) 9.792 12.043 ( -0.088 -0.051 6.047) 6.048 12.143 ( 3.939 2.274 2.754) 5.317 12.366 ( -0.299 -0.173 0.697) 0.777 13.139 ( -2.422 -1.398 -17.068) 17.295 13.284 ( 5.255 3.034 -12.678) 14.055 14.137 ( -13.254 -7.652 11.475) 19.129 14.524 ( -2.021 -1.167 3.736) 4.405 14.717 ( 6.906 3.987 20.639) 22.125 14.802 ( 4.454 2.571 33.108) 33.505 14.811 ( -1.847 -1.066 -1.785) 2.781 15.771 ( -18.886 -10.904 2.324) 21.931 16.433 ( -5.199 -3.002 -28.313) 28.942 16.440 ( 19.344 11.168 2.092) 22.435 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -10.610 -6.126 5.980) 13.633 2.065 ( -14.740 -8.510 1.863) 17.121 2.148 ( 2.827 1.632 10.344) 10.847 2.421 ( -0.559 -0.323 2.140) 2.235 2.635 ( 2.268 1.309 4.653) 5.340 2.645 ( -0.231 -0.133 0.271) 0.380 2.666 ( 5.324 3.074 6.998) 9.315 2.759 ( 3.536 2.041 1.436) 4.328 2.949 ( 0.422 0.244 -0.811) 0.946 2.969 ( 2.833 1.636 1.857) 3.762 3.111 ( -8.794 -5.077 -6.296) 11.948 3.161 ( -2.612 -1.508 -0.995) 3.176 3.245 ( -1.598 -0.922 -4.916) 5.251 3.426 ( 2.837 1.638 5.295) 6.226 3.512 ( 2.258 1.303 -8.275) 8.675 3.550 ( -6.730 -3.886 -2.547) 8.178 3.834 ( 6.430 3.713 6.189) 9.667 3.877 ( 5.329 3.077 5.412) 8.195 4.057 ( -9.411 -5.433 6.481) 12.653 4.891 ( -0.054 -0.031 2.089) 2.090 5.000 ( -3.158 -1.823 -2.859) 4.634 5.040 ( 2.451 1.415 0.574) 2.887 5.073 ( -1.027 -0.593 0.291) 1.221 5.082 ( -3.686 -2.128 -12.280) 12.996 5.264 ( -1.761 -1.017 0.792) 2.182 5.374 ( -0.640 -0.369 1.558) 1.724 5.474 ( 5.766 3.329 -0.366) 6.668 5.639 ( -0.623 -0.359 -4.006) 4.070 5.685 ( 1.094 0.632 -3.947) 4.144 5.738 ( 1.002 0.578 -7.179) 7.272 6.429 ( 0.685 0.395 6.122) 6.173 6.680 ( 4.451 2.570 8.525) 9.955 7.178 ( -2.358 -1.362 -6.966) 7.479 7.342 ( -1.082 -0.625 -7.480) 7.584 7.466 ( -0.200 -0.116 8.864) 8.867 8.066 ( -0.321 -0.185 -2.755) 2.780 8.345 ( -0.755 -0.436 4.262) 4.350 8.427 ( -5.591 -3.228 -0.283) 6.462 9.293 ( -1.874 -1.082 2.611) 3.392 9.427 ( -0.182 -0.105 3.556) 3.562 9.733 ( -1.369 -0.790 -8.471) 8.617 9.830 ( 1.116 0.644 -5.423) 5.574 10.115 ( 1.081 0.624 6.578) 6.696 10.200 ( 2.656 1.533 7.189) 7.816 10.334 ( 1.445 0.834 0.015) 1.669 10.463 ( 6.310 3.643 5.495) 9.126 10.771 ( -5.741 -3.315 -3.479) 7.487 10.935 ( 0.411 0.237 -3.152) 3.187 11.046 ( 3.240 1.871 -0.121) 3.743 11.086 ( 4.553 2.629 -7.516) 9.173 11.309 ( 0.579 0.335 0.297) 0.732 11.567 ( -0.803 -0.464 -12.326) 12.361 12.046 ( -0.484 -0.279 6.218) 6.243 12.144 ( -2.781 -1.606 11.135) 11.589 12.318 ( 4.826 2.786 9.688) 11.176 12.346 ( -0.383 -0.221 -0.391) 0.590 12.872 ( -2.136 -1.233 -19.493) 19.648 13.262 ( 7.640 4.411 -11.765) 14.705 14.051 ( -10.149 -5.860 10.926) 16.022 14.525 ( -3.921 -2.264 5.345) 7.005 14.717 ( -4.784 -2.762 -1.195) 5.651 14.992 ( -1.999 -1.154 12.908) 13.113 15.285 ( 2.852 1.646 33.110) 33.273 15.418 ( -16.146 -9.322 -1.160) 18.680 15.962 ( -9.108 -5.258 -26.336) 28.358 16.800 ( 20.090 11.599 -4.877) 23.705 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -18.114 -10.458 4.807) 21.461 1.818 ( -14.916 -8.612 10.429) 20.135 2.328 ( 4.536 2.619 7.398) 9.064 2.387 ( -1.498 -0.865 -3.596) 3.991 2.599 ( -0.513 -0.296 -4.985) 5.020 2.694 ( 0.424 0.245 -1.641) 1.713 2.805 ( -0.599 -0.346 4.835) 4.884 2.821 ( -9.654 -5.574 -5.205) 12.302 2.871 ( 2.741 1.582 5.750) 6.563 2.948 ( -0.462 -0.267 1.781) 1.859 3.040 ( 1.971 1.138 -0.852) 2.431 3.142 ( -10.660 -6.155 1.536) 12.405 3.159 ( 3.978 2.297 -0.363) 4.608 3.417 ( 0.900 0.520 -7.282) 7.355 3.453 ( 1.957 1.130 -1.360) 2.638 3.549 ( 3.801 2.195 0.324) 4.401 3.950 ( -5.100 -2.945 2.916) 6.572 3.982 ( 2.424 1.399 4.003) 4.884 4.102 ( 2.571 1.484 14.306) 14.611 4.810 ( -3.393 -1.959 -18.744) 19.149 4.901 ( -2.438 -1.408 -3.899) 4.810 4.933 ( 1.136 0.656 1.530) 2.015 5.027 ( -1.648 -0.951 -0.976) 2.139 5.069 ( 0.063 0.036 -1.706) 1.707 5.299 ( 0.105 0.061 6.405) 6.406 5.394 ( -1.185 -0.684 4.648) 4.846 5.549 ( 3.466 2.001 -3.866) 5.564 5.583 ( -0.178 -0.103 -3.778) 3.784 5.676 ( 0.857 0.495 -6.156) 6.235 5.719 ( 7.190 4.151 -1.019) 8.364 6.560 ( 2.452 1.416 10.062) 10.453 6.884 ( 3.523 2.034 12.077) 12.743 7.032 ( -1.208 -0.698 -11.243) 11.329 7.193 ( -2.774 -1.601 -10.322) 10.808 7.598 ( -0.320 -0.185 13.108) 13.114 8.004 ( -0.449 -0.259 -6.335) 6.356 8.307 ( -6.292 -3.633 -0.427) 7.278 8.381 ( 0.407 0.235 2.312) 2.359 9.312 ( -1.416 -0.818 5.584) 5.818 9.468 ( -1.690 -0.976 5.994) 6.303 9.603 ( -0.508 -0.293 -9.235) 9.253 9.778 ( 0.955 0.551 -6.513) 6.606 10.180 ( -0.628 -0.363 3.992) 4.057 10.317 ( 1.466 0.846 4.686) 4.982 10.343 ( -0.197 -0.114 -1.705) 1.721 10.589 ( -6.494 -3.750 3.033) 8.089 10.703 ( 7.356 4.247 2.126) 8.756 10.915 ( -0.153 -0.088 -0.618) 0.643 11.060 ( 2.557 1.476 -8.091) 8.613 11.149 ( 6.591 3.806 -0.415) 7.622 11.344 ( 1.695 0.979 1.659) 2.566 11.442 ( 0.288 0.166 -6.420) 6.429 12.108 ( -0.401 -0.232 5.191) 5.211 12.228 ( -2.189 -1.264 12.592) 12.843 12.286 ( -0.500 -0.289 -4.025) 4.067 12.604 ( -0.772 -0.446 -19.634) 19.654 12.609 ( 6.951 4.013 15.906) 17.816 13.268 ( 7.626 4.403 -12.375) 15.188 14.005 ( -7.720 -4.457 7.790) 11.838 14.465 ( -4.705 -2.717 -3.557) 6.494 14.634 ( -8.379 -4.837 9.300) 13.420 14.793 ( -19.045 -10.995 -2.654) 22.150 15.331 ( -0.706 -0.408 6.133) 6.187 15.484 ( -10.717 -6.187 -20.137) 23.635 15.693 ( -0.176 -0.102 29.906) 29.907 17.069 ( 18.698 10.795 -11.726) 24.569 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -0.000 -1.928 10.579) 10.753 2.122 ( -0.000 -1.462 7.983) 8.116 2.339 ( -0.000 -0.140 1.211) 1.219 2.472 ( 0.000 2.018 -0.645) 2.119 2.532 ( -0.000 -1.089 9.172) 9.236 2.565 ( 0.000 1.024 -1.019) 1.445 2.614 ( -0.000 -4.776 1.776) 5.096 2.696 ( -0.000 3.531 7.867) 8.623 2.897 ( -0.000 -3.333 2.423) 4.121 2.965 ( -0.000 0.468 3.621) 3.651 3.222 ( 0.000 -2.853 -6.662) 7.247 3.228 ( 0.000 -6.429 -5.196) 8.266 3.342 ( -0.000 1.697 9.727) 9.874 3.396 ( 0.000 -5.598 -8.014) 9.776 3.449 ( 0.000 -1.435 -7.756) 7.888 3.637 ( 0.000 1.262 -3.167) 3.409 3.706 ( -0.000 8.707 8.517) 12.179 3.769 ( -0.000 6.974 4.917) 8.533 4.243 ( -0.000 -3.972 4.475) 5.984 4.901 ( -0.000 -3.923 2.735) 4.782 4.984 ( -0.000 1.076 2.999) 3.186 5.053 ( 0.000 -2.064 -1.333) 2.457 5.084 ( 0.000 -1.061 -2.160) 2.407 5.146 ( 0.000 -1.643 -11.721) 11.835 5.304 ( -0.000 -2.613 0.607) 2.683 5.370 ( -0.000 1.477 0.215) 1.493 5.385 ( -0.000 2.274 0.334) 2.299 5.661 ( 0.000 0.180 -3.990) 3.994 5.669 ( 0.000 0.618 -5.704) 5.738 5.716 ( 0.000 2.325 -8.889) 9.188 6.440 ( -0.000 -3.387 8.103) 8.782 6.592 ( -0.000 5.163 7.783) 9.340 7.216 ( 0.000 -4.521 -7.711) 8.939 7.356 ( 0.000 4.285 -8.012) 9.086 7.468 ( -0.000 -0.134 9.098) 9.099 8.070 ( 0.000 -0.137 -2.754) 2.758 8.364 ( -0.000 -2.513 5.227) 5.800 8.517 ( 0.000 -2.710 -0.304) 2.726 9.325 ( -0.000 -3.359 2.927) 4.455 9.425 ( -0.000 2.817 2.959) 4.086 9.761 ( 0.000 -1.421 -7.634) 7.765 9.808 ( 0.000 1.578 -7.254) 7.424 10.057 ( -0.000 -1.919 8.049) 8.274 10.186 ( -0.000 7.804 7.485) 10.814 10.313 ( -0.000 -0.448 2.759) 2.795 10.340 ( -0.000 1.733 1.101) 2.053 10.892 ( 0.000 -1.182 -2.551) 2.812 10.913 ( 0.000 0.283 -2.736) 2.750 10.990 ( 0.000 -0.080 -6.139) 6.139 11.026 ( 0.000 2.963 -2.752) 4.044 11.298 ( -0.000 0.075 0.350) 0.358 11.583 ( 0.000 0.138 -12.858) 12.859 12.058 ( -0.000 -4.024 6.838) 7.934 12.184 ( -0.000 -1.759 10.684) 10.828 12.228 ( -0.000 6.480 10.243) 12.121 12.374 ( 0.000 -0.365 -0.161) 0.399 12.931 ( 0.000 -3.440 -17.039) 17.382 13.110 ( 0.000 7.919 -15.785) 17.660 14.282 ( -0.000 -7.972 7.481) 10.933 14.564 ( -0.000 -6.660 5.890) 8.890 14.775 ( -0.000 -5.584 4.682) 7.287 14.881 ( -0.000 -7.496 21.033) 22.329 15.311 ( -0.000 19.146 28.713) 34.511 15.846 ( 0.000 -12.668 -2.576) 12.927 16.083 ( 0.000 -5.373 -28.136) 28.644 16.360 ( 0.000 13.311 -4.511) 14.055 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -6.411 -4.474 7.765) 11.019 2.222 ( 2.317 -3.767 7.932) 9.082 2.245 ( -12.628 -2.672 1.513) 12.996 2.448 ( -3.420 -0.167 -2.757) 4.396 2.542 ( 3.258 0.709 -4.477) 5.582 2.598 ( 5.104 2.600 -3.166) 6.545 2.715 ( 3.073 -7.347 13.582) 15.745 2.870 ( 3.722 3.544 10.001) 11.244 2.915 ( 2.563 -3.615 1.608) 4.714 2.967 ( -3.801 -2.346 1.372) 4.673 3.080 ( -5.701 -6.640 -4.727) 9.947 3.169 ( 1.993 3.439 -2.518) 4.706 3.224 ( -3.281 0.865 -7.247) 8.002 3.360 ( 1.941 -0.855 -8.945) 9.193 3.455 ( 2.222 -0.837 4.921) 5.464 3.576 ( -3.904 -1.466 -2.722) 4.980 3.887 ( 2.789 6.218 6.017) 9.091 3.920 ( 3.380 5.429 5.357) 8.343 4.236 ( -6.496 -4.478 9.973) 12.716 4.889 ( -1.464 -4.639 -12.504) 13.417 4.904 ( 0.015 -3.727 -4.261) 5.661 4.988 ( -2.476 -2.115 -1.986) 3.814 5.040 ( 1.285 0.417 0.505) 1.442 5.071 ( -0.204 0.048 -1.746) 1.759 5.310 ( -0.774 -1.138 4.880) 5.071 5.410 ( 0.073 1.330 3.212) 3.477 5.438 ( 3.263 2.754 1.349) 4.478 5.592 ( -0.368 0.960 -6.011) 6.099 5.611 ( 0.718 1.295 -6.158) 6.333 5.647 ( 0.937 3.437 -7.578) 8.373 6.542 ( -0.644 -1.580 12.760) 12.873 6.772 ( 3.217 3.023 11.735) 12.538 7.057 ( -0.461 -3.269 -12.005) 12.451 7.258 ( -1.375 3.641 -11.937) 12.556 7.605 ( -0.165 -0.249 13.259) 13.262 8.012 ( -0.161 -0.254 -6.474) 6.481 8.387 ( -0.494 -3.563 3.623) 5.106 8.461 ( -3.441 -3.181 -0.731) 4.743 9.346 ( -0.737 -2.608 5.583) 6.206 9.494 ( -0.336 1.920 5.278) 5.626 9.634 ( -1.317 -1.171 -9.321) 9.486 9.739 ( 1.340 1.197 -7.487) 7.700 10.157 ( 1.953 -2.091 7.178) 7.727 10.282 ( -1.859 -0.373 1.470) 2.399 10.371 ( -0.222 8.101 5.191) 9.625 10.440 ( 7.973 2.153 2.531) 8.637 10.803 ( -6.333 -1.203 -0.640) 6.478 10.910 ( 0.492 -0.088 -3.948) 3.979 10.954 ( 4.679 1.948 -2.622) 5.706 11.021 ( 1.400 3.317 -3.632) 5.114 11.311 ( 0.436 0.852 0.876) 1.297 11.446 ( -0.301 0.101 -8.937) 8.942 12.126 ( -0.611 -3.068 9.141) 9.661 12.259 ( 0.349 -3.843 6.817) 7.833 12.341 ( -1.727 -1.244 -2.114) 3.000 12.464 ( 2.301 7.989 15.060) 17.203 12.677 ( -3.468 -1.334 -17.060) 17.460 13.041 ( 6.693 8.366 -15.635) 18.953 14.253 ( -7.744 -7.636 9.700) 14.573 14.529 ( 0.039 -8.449 -2.655) 8.856 14.803 ( -3.043 -5.602 12.183) 13.751 15.084 ( 3.112 -11.518 17.660) 21.313 15.499 ( -15.827 -9.005 -10.510) 21.025 15.654 ( -3.518 -5.943 -12.256) 14.068 15.841 ( -4.480 17.606 15.905) 24.145 16.510 ( 17.711 8.948 -11.108) 22.741 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -16.431 -4.577 3.825) 17.480 2.077 ( -10.441 -5.563 9.277) 15.035 2.296 ( 5.490 -9.317 2.415) 11.081 2.318 ( -0.694 -5.411 -7.157) 8.999 2.573 ( 0.378 4.413 0.554) 4.464 2.638 ( 2.892 1.862 -3.926) 5.219 2.821 ( 0.290 -7.351 5.818) 9.379 2.829 ( -6.617 -3.762 -5.667) 9.490 2.897 ( -3.322 0.462 -1.800) 3.806 2.943 ( 2.834 -3.223 1.282) 4.479 3.080 ( 2.336 3.973 8.408) 9.588 3.169 ( -0.096 4.684 -2.754) 5.435 3.226 ( -0.139 3.386 -0.628) 3.447 3.301 ( 3.404 2.994 -5.908) 7.447 3.451 ( -5.957 -3.407 -0.720) 6.900 3.512 ( 3.117 -3.102 1.401) 4.616 4.002 ( -0.363 0.718 1.434) 1.644 4.009 ( 0.988 1.624 1.432) 2.379 4.313 ( -2.422 -2.261 19.831) 20.106 4.576 ( -2.078 -4.053 -21.145) 21.630 4.893 ( -3.391 -0.683 -2.818) 4.461 4.915 ( 1.719 -3.399 1.818) 4.221 5.046 ( -1.461 1.552 -1.133) 2.414 5.058 ( 0.301 -0.096 -0.159) 0.354 5.386 ( 0.116 -0.167 7.870) 7.873 5.459 ( -0.087 0.695 1.156) 1.352 5.478 ( 0.849 1.979 -2.244) 3.110 5.539 ( 0.778 0.615 -4.379) 4.490 5.610 ( 0.204 4.010 -4.610) 6.113 5.638 ( 6.926 2.901 0.639) 7.536 6.694 ( 0.140 0.010 13.753) 13.754 6.872 ( -0.129 -1.520 -14.195) 14.277 6.997 ( 4.156 0.642 13.578) 14.214 7.100 ( -2.850 2.369 -12.812) 13.337 7.762 ( -0.296 -0.258 13.099) 13.105 7.906 ( -0.224 -0.307 -10.271) 10.278 8.359 ( -5.615 -2.792 -1.021) 6.353 8.388 ( 0.355 -3.494 1.817) 3.954 9.399 ( -0.821 -1.336 7.605) 7.765 9.495 ( -0.806 -1.013 -8.327) 8.428 9.571 ( -1.224 1.177 6.399) 6.621 9.679 ( 1.639 0.400 -7.188) 7.383 10.212 ( -0.623 -2.201 2.857) 3.660 10.254 ( 1.163 -3.518 -1.537) 4.012 10.457 ( -4.385 7.622 1.871) 8.990 10.599 ( 6.923 -1.019 -1.469) 7.150 10.733 ( -3.549 1.653 6.668) 7.732 10.872 ( 2.949 -2.886 -3.946) 5.709 11.007 ( 0.245 5.663 -1.167) 5.787 11.067 ( 5.687 3.214 -2.185) 6.888 11.353 ( 1.515 2.579 1.553) 3.370 11.383 ( 1.116 1.551 -3.243) 3.764 12.193 ( -1.057 -0.958 7.388) 7.524 12.262 ( -2.251 -1.073 -4.040) 4.747 12.339 ( 2.027 -4.512 10.062) 11.212 12.416 ( -3.727 -0.148 -15.482) 15.925 12.778 ( 4.489 8.408 17.613) 20.027 13.022 ( 7.803 6.947 -16.800) 19.784 14.189 ( -9.601 -7.069 9.016) 14.948 14.365 ( -1.994 -10.136 -8.554) 13.412 14.874 ( -6.063 -7.962 18.257) 20.820 14.957 ( -18.573 -4.789 -9.206) 21.276 15.280 ( 1.547 -11.643 1.901) 11.898 15.301 ( -3.396 -10.949 -10.578) 15.598 16.190 ( -7.363 18.415 22.642) 30.100 16.684 ( 20.846 6.735 -17.145) 27.819 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 0.000 -11.874 -0.520) 11.885 2.256 ( 0.000 -6.273 0.816) 6.326 2.304 ( 0.000 -5.243 -0.130) 5.245 2.470 ( -0.000 1.598 1.353) 2.094 2.478 ( 0.000 1.382 -7.063) 7.197 2.553 ( -0.000 5.426 2.921) 6.162 2.784 ( -0.000 -8.821 11.356) 14.380 2.882 ( -0.000 -4.495 2.302) 5.050 2.905 ( -0.000 -5.430 4.671) 7.163 3.070 ( 0.000 -2.283 -1.673) 2.830 3.083 ( 0.000 4.187 -6.415) 7.661 3.090 ( -0.000 2.298 3.392) 4.098 3.178 ( 0.000 2.978 -0.754) 3.072 3.252 ( 0.000 0.890 -6.581) 6.641 3.474 ( -0.000 -3.584 2.861) 4.586 3.566 ( 0.000 -0.247 -2.564) 2.576 3.969 ( -0.000 4.161 2.497) 4.853 3.981 ( -0.000 5.145 0.832) 5.211 4.402 ( -0.000 -4.257 16.377) 16.921 4.614 ( 0.000 -4.885 -22.084) 22.618 4.886 ( -0.000 -4.866 2.718) 5.574 4.983 ( 0.000 -1.306 -2.036) 2.419 5.020 ( -0.000 -1.409 0.740) 1.591 5.059 ( 0.000 0.009 -0.361) 0.361 5.377 ( -0.000 -0.218 6.317) 6.320 5.458 ( -0.000 2.041 1.955) 2.826 5.474 ( -0.000 1.589 4.817) 5.073 5.502 ( 0.000 0.890 -9.066) 9.109 5.558 ( 0.000 1.623 -3.658) 4.002 5.612 ( 0.000 7.041 -4.307) 8.254 6.709 ( -0.000 -1.719 15.500) 15.595 6.876 ( 0.000 -2.097 -14.148) 14.303 6.917 ( -0.000 1.368 12.843) 12.916 7.143 ( 0.000 4.582 -14.203) 14.924 7.767 ( -0.000 -0.321 13.108) 13.112 7.909 ( 0.000 -0.372 -10.336) 10.342 8.388 ( -0.000 -5.689 2.308) 6.139 8.449 ( 0.000 -2.677 -1.373) 3.009 9.408 ( -0.000 -2.416 7.436) 7.819 9.525 ( 0.000 -1.300 -8.787) 8.882 9.585 ( -0.000 2.081 6.331) 6.665 9.645 ( 0.000 0.605 -7.356) 7.381 10.207 ( -0.000 -1.135 4.879) 5.009 10.337 ( 0.000 -0.491 -1.704) 1.773 10.347 ( -0.000 -0.020 1.128) 1.128 10.529 ( -0.000 9.725 4.707) 10.804 10.814 ( 0.000 -2.368 -6.832) 7.230 10.891 ( -0.000 2.023 1.243) 2.374 10.915 ( -0.000 1.871 1.184) 2.214 11.006 ( 0.000 4.746 -1.533) 4.987 11.334 ( -0.000 1.450 1.911) 2.399 11.365 ( 0.000 0.598 -4.796) 4.833 12.243 ( -0.000 -3.988 13.636) 14.207 12.265 ( -0.000 -4.428 2.631) 5.151 12.293 ( 0.000 -2.492 -5.335) 5.888 12.526 ( 0.000 -0.246 -12.693) 12.695 12.719 ( -0.000 9.884 16.481) 19.217 12.865 ( 0.000 10.078 -16.726) 19.528 14.368 ( -0.000 -6.342 9.093) 11.086 14.385 ( 0.000 -12.150 -5.767) 13.450 14.916 ( -0.000 -13.784 14.548) 20.041 15.181 ( -0.000 -10.725 17.201) 20.271 15.256 ( 0.000 -10.339 -24.474) 26.568 15.554 ( 0.000 -4.461 -8.186) 9.323 16.243 ( 0.000 5.956 -17.826) 18.794 16.305 ( -0.000 21.906 20.758) 30.179 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.000 0.000 9.516) 9.516 2.249 ( -0.000 0.000 9.516) 9.516 2.366 ( -0.000 0.000 1.627) 1.627 2.437 ( 0.000 -0.000 -1.980) 1.980 2.527 ( 0.000 -0.000 -4.284) 4.284 2.527 ( 0.000 -0.000 -4.284) 4.284 2.781 ( -0.000 0.000 11.810) 11.810 2.781 ( -0.000 0.000 11.810) 11.810 2.999 ( -0.000 0.000 5.354) 5.354 2.999 ( -0.000 0.000 5.354) 5.354 3.166 ( 0.000 -0.000 -8.227) 8.227 3.166 ( 0.000 -0.000 -8.227) 8.227 3.352 ( 0.000 -0.000 -10.026) 10.026 3.352 ( 0.000 -0.000 -10.026) 10.026 3.442 ( -0.000 0.000 8.007) 8.007 3.602 ( 0.000 -0.000 -1.862) 1.862 3.734 ( -0.000 0.000 8.188) 8.188 3.769 ( -0.000 0.000 6.472) 6.472 4.357 ( -0.000 0.000 8.482) 8.482 4.965 ( 0.000 -0.000 -19.485) 19.485 4.990 ( -0.000 0.000 2.826) 2.826 4.990 ( -0.000 0.000 2.826) 2.826 5.063 ( 0.000 -0.000 -1.605) 1.605 5.063 ( 0.000 -0.000 -1.605) 1.605 5.366 ( -0.000 0.000 3.195) 3.195 5.366 ( -0.000 0.000 3.195) 3.195 5.370 ( -0.000 0.000 2.163) 2.163 5.577 ( 0.000 -0.000 -8.969) 8.969 5.590 ( 0.000 -0.000 -7.061) 7.061 5.590 ( 0.000 -0.000 -7.061) 7.061 6.638 ( -0.000 0.000 12.908) 12.908 6.638 ( -0.000 0.000 12.908) 12.908 7.161 ( 0.000 -0.000 -12.604) 12.604 7.161 ( 0.000 -0.000 -12.604) 12.604 7.610 ( -0.000 0.000 13.376) 13.376 8.017 ( 0.000 -0.000 -6.415) 6.415 8.445 ( -0.000 0.000 4.402) 4.402 8.535 ( 0.000 -0.000 -0.899) 0.899 9.429 ( -0.000 0.000 5.335) 5.335 9.429 ( -0.000 0.000 5.335) 5.335 9.687 ( 0.000 -0.000 -8.258) 8.258 9.687 ( 0.000 -0.000 -8.258) 8.258 10.192 ( -0.000 0.000 7.517) 7.517 10.192 ( -0.000 0.000 7.517) 7.517 10.331 ( 0.000 0.000 0.184) 0.184 10.331 ( -0.000 -0.000 0.184) 0.184 10.877 ( 0.000 -0.000 -1.683) 1.683 10.877 ( 0.000 -0.000 -1.683) 1.683 10.949 ( 0.000 -0.000 -3.835) 3.835 10.949 ( 0.000 -0.000 -3.835) 3.835 11.302 ( -0.000 0.000 0.781) 0.781 11.453 ( 0.000 -0.000 -9.023) 9.023 12.250 ( -0.000 0.000 11.764) 11.764 12.250 ( -0.000 0.000 11.764) 11.764 12.315 ( -0.000 0.000 6.717) 6.717 12.384 ( -0.000 0.000 0.304) 0.304 12.797 ( 0.000 -0.000 -17.007) 17.007 12.797 ( 0.000 -0.000 -17.007) 17.007 14.428 ( -0.000 0.000 5.917) 5.917 14.634 ( 0.000 -0.000 -2.349) 2.349 14.900 ( -0.000 0.000 14.622) 14.622 15.382 ( -0.000 0.000 25.416) 25.416 15.382 ( -0.000 0.000 25.416) 25.416 15.782 ( 0.000 -0.000 -28.818) 28.818 16.023 ( 0.000 0.000 -9.261) 9.261 16.023 ( 0.000 -0.000 -9.261) 9.261 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.07e-04 4.07e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -4.851 -2.801 7.827) 9.625 2.318 ( -7.261 -4.192 0.625) 8.407 2.368 ( 0.362 0.209 8.793) 8.803 2.412 ( -1.600 -0.924 -3.518) 3.973 2.463 ( 1.811 1.046 -5.221) 5.624 2.507 ( 4.376 2.526 -4.669) 6.879 2.915 ( 1.514 0.874 8.753) 8.926 2.952 ( 2.435 1.406 10.677) 11.041 2.963 ( -3.401 -1.964 -3.435) 5.218 3.049 ( -6.651 -3.840 3.344) 8.376 3.072 ( 2.774 1.602 -5.349) 6.235 3.126 ( -6.234 -3.599 -3.438) 7.977 3.153 ( -0.671 -0.387 -1.247) 1.468 3.238 ( 0.676 0.390 -9.972) 10.003 3.522 ( 0.258 0.149 4.711) 4.721 3.561 ( -1.525 -0.881 -3.171) 3.627 3.868 ( 5.093 2.941 3.801) 7.003 3.886 ( 5.454 3.149 1.444) 6.461 4.460 ( -4.211 -2.431 16.443) 17.147 4.694 ( -2.582 -1.490 -20.567) 20.782 4.979 ( -2.678 -1.546 1.996) 3.681 5.001 ( -2.766 -1.597 -1.810) 3.671 5.035 ( 0.046 0.026 0.950) 0.952 5.059 ( 0.430 0.248 -1.123) 1.228 5.399 ( -0.762 -0.440 7.032) 7.086 5.426 ( 1.239 0.716 1.817) 2.313 5.436 ( 0.643 0.371 3.354) 3.436 5.510 ( 1.800 1.039 -4.586) 5.035 5.510 ( 1.884 1.088 -5.508) 5.922 5.521 ( 1.874 1.082 -6.623) 6.967 6.743 ( -3.066 -1.770 15.117) 15.526 6.886 ( 4.367 2.521 14.651) 15.494 6.935 ( -2.550 -1.472 -15.156) 15.439 7.050 ( 2.368 1.367 -14.358) 14.616 7.771 ( -0.214 -0.124 13.114) 13.116 7.914 ( -0.183 -0.106 -10.265) 10.267 8.468 ( -2.038 -1.177 2.861) 3.704 8.490 ( -3.027 -1.748 -1.689) 3.882 9.459 ( -2.191 -1.265 7.148) 7.582 9.540 ( 1.561 0.901 6.578) 6.820 9.548 ( -2.243 -1.295 -8.341) 8.734 9.629 ( 2.049 1.183 -7.215) 7.593 10.261 ( -0.395 -0.228 4.083) 4.108 10.297 ( 0.335 0.193 -1.720) 1.763 10.309 ( 1.880 1.085 4.393) 4.900 10.398 ( 6.915 3.993 -1.107) 8.061 10.832 ( -3.580 -2.067 1.350) 4.349 10.897 ( 0.730 0.421 -3.654) 3.750 10.901 ( 1.136 0.656 1.307) 1.852 10.934 ( 2.556 1.475 -2.953) 4.174 11.320 ( 0.064 0.037 2.282) 2.283 11.365 ( -0.092 -0.053 -5.130) 5.131 12.286 ( -4.754 -2.745 8.323) 9.971 12.354 ( -2.719 -1.570 -1.197) 3.361 12.396 ( 0.034 0.020 8.227) 8.227 12.502 ( -4.318 -2.493 -16.155) 16.907 12.523 ( 6.652 3.841 15.152) 16.987 12.738 ( 9.030 5.214 -15.713) 18.858 14.448 ( -5.830 -3.366 7.525) 10.097 14.546 ( -3.114 -1.798 -6.543) 7.466 15.094 ( -4.265 -2.463 22.499) 23.032 15.350 ( -9.933 -5.735 -16.007) 19.692 15.513 ( -3.816 -2.203 7.517) 8.713 15.598 ( -14.147 -8.168 -14.095) 21.576 15.864 ( 8.719 5.034 22.611) 24.751 16.180 ( 17.880 10.323 -16.199) 26.242 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22638 10.0 1477.376 1477.376 1422.869 0.000 -0.000 -0.000 3/22638 20.0 313.976 313.976 288.005 0.000 -0.000 -0.000 3/22638 30.0 118.327 118.327 109.360 0.000 -0.000 -0.000 3/22638 40.0 61.260 61.260 57.582 0.000 -0.000 -0.000 3/22638 50.0 38.004 38.004 36.426 0.000 -0.000 -0.000 3/22638 60.0 26.442 26.442 25.859 0.000 -0.000 -0.000 3/22638 70.0 19.837 19.837 19.769 0.000 -0.000 -0.000 3/22638 80.0 15.674 15.674 15.888 0.000 -0.000 -0.000 3/22638 90.0 12.857 12.857 13.232 0.000 -0.000 -0.000 3/22638 100.0 10.846 10.846 11.318 0.000 -0.000 -0.000 3/22638 110.0 9.351 9.351 9.883 0.000 -0.000 -0.000 3/22638 120.0 8.204 8.204 8.773 0.000 -0.000 -0.000 3/22638 130.0 7.300 7.300 7.892 0.000 -0.000 -0.000 3/22638 140.0 6.572 6.572 7.178 0.000 -0.000 -0.000 3/22638 150.0 5.974 5.974 6.589 0.000 -0.000 -0.000 3/22638 160.0 5.477 5.477 6.094 0.000 -0.000 -0.000 3/22638 170.0 5.056 5.056 5.674 0.000 -0.000 -0.000 3/22638 180.0 4.697 4.697 5.311 0.000 -0.000 -0.000 3/22638 190.0 4.386 4.386 4.995 0.000 -0.000 -0.000 3/22638 200.0 4.115 4.115 4.718 0.000 -0.000 -0.000 3/22638 210.0 3.876 3.876 4.471 0.000 -0.000 -0.000 3/22638 220.0 3.665 3.665 4.251 0.000 -0.000 -0.000 3/22638 230.0 3.476 3.476 4.053 0.000 -0.000 -0.000 3/22638 240.0 3.306 3.306 3.874 0.000 -0.000 -0.000 3/22638 250.0 3.153 3.153 3.711 0.000 -0.000 -0.000 3/22638 260.0 3.014 3.014 3.562 0.000 -0.000 -0.000 3/22638 270.0 2.887 2.887 3.425 0.000 -0.000 -0.000 3/22638 280.0 2.771 2.771 3.298 0.000 -0.000 -0.000 3/22638 290.0 2.664 2.664 3.181 0.000 -0.000 -0.000 3/22638 300.0 2.565 2.565 3.073 0.000 -0.000 -0.000 3/22638 310.0 2.474 2.474 2.972 0.000 -0.000 -0.000 3/22638 320.0 2.389 2.389 2.877 0.000 -0.000 -0.000 3/22638 330.0 2.310 2.310 2.789 0.000 -0.000 -0.000 3/22638 340.0 2.236 2.236 2.706 0.000 -0.000 -0.000 3/22638 350.0 2.167 2.167 2.627 0.000 -0.000 -0.000 3/22638 360.0 2.102 2.102 2.554 0.000 -0.000 -0.000 3/22638 370.0 2.041 2.041 2.484 0.000 -0.000 -0.000 3/22638 380.0 1.984 1.984 2.419 0.000 -0.000 -0.000 3/22638 390.0 1.930 1.930 2.356 0.000 -0.000 -0.000 3/22638 400.0 1.878 1.878 2.297 0.000 -0.000 -0.000 3/22638 410.0 1.830 1.830 2.241 0.000 -0.000 -0.000 3/22638 420.0 1.784 1.784 2.187 0.000 -0.000 -0.000 3/22638 430.0 1.740 1.740 2.137 0.000 -0.000 -0.000 3/22638 440.0 1.699 1.699 2.088 0.000 -0.000 -0.000 3/22638 450.0 1.659 1.659 2.042 0.000 -0.000 -0.000 3/22638 460.0 1.621 1.621 1.997 0.000 -0.000 -0.000 3/22638 470.0 1.585 1.585 1.955 0.000 -0.000 -0.000 3/22638 480.0 1.551 1.551 1.914 0.000 -0.000 -0.000 3/22638 490.0 1.518 1.518 1.875 0.000 -0.000 -0.000 3/22638 500.0 1.487 1.487 1.838 0.000 -0.000 -0.000 3/22638 510.0 1.456 1.456 1.802 0.000 -0.000 -0.000 3/22638 520.0 1.427 1.427 1.767 0.000 -0.000 -0.000 3/22638 530.0 1.399 1.399 1.734 0.000 -0.000 -0.000 3/22638 540.0 1.373 1.373 1.702 0.000 -0.000 -0.000 3/22638 550.0 1.347 1.347 1.671 0.000 -0.000 -0.000 3/22638 560.0 1.322 1.322 1.641 0.000 -0.000 -0.000 3/22638 570.0 1.298 1.298 1.613 0.000 -0.000 -0.000 3/22638 580.0 1.275 1.275 1.585 0.000 -0.000 -0.000 3/22638 590.0 1.253 1.253 1.558 0.000 -0.000 -0.000 3/22638 600.0 1.232 1.232 1.532 0.000 -0.000 -0.000 3/22638 610.0 1.211 1.211 1.507 0.000 -0.000 -0.000 3/22638 620.0 1.191 1.191 1.483 0.000 -0.000 -0.000 3/22638 630.0 1.172 1.172 1.459 0.000 -0.000 -0.000 3/22638 640.0 1.153 1.153 1.437 0.000 -0.000 -0.000 3/22638 650.0 1.135 1.135 1.415 0.000 -0.000 -0.000 3/22638 660.0 1.117 1.117 1.393 0.000 -0.000 -0.000 3/22638 670.0 1.100 1.100 1.373 0.000 -0.000 -0.000 3/22638 680.0 1.084 1.084 1.352 0.000 -0.000 -0.000 3/22638 690.0 1.068 1.068 1.333 0.000 -0.000 -0.000 3/22638 700.0 1.052 1.052 1.314 0.000 -0.000 -0.000 3/22638 710.0 1.037 1.037 1.296 0.000 -0.000 -0.000 3/22638 720.0 1.022 1.022 1.278 0.000 -0.000 -0.000 3/22638 730.0 1.008 1.008 1.260 0.000 -0.000 -0.000 3/22638 740.0 0.994 0.994 1.243 0.000 -0.000 -0.000 3/22638 750.0 0.981 0.981 1.227 0.000 -0.000 -0.000 3/22638 760.0 0.968 0.968 1.211 0.000 -0.000 -0.000 3/22638 770.0 0.955 0.955 1.195 0.000 -0.000 -0.000 3/22638 780.0 0.943 0.943 1.180 0.000 -0.000 -0.000 3/22638 790.0 0.930 0.930 1.165 0.000 -0.000 -0.000 3/22638 800.0 0.919 0.919 1.150 0.000 -0.000 -0.000 3/22638 810.0 0.907 0.907 1.136 0.000 -0.000 -0.000 3/22638 820.0 0.896 0.896 1.122 0.000 -0.000 -0.000 3/22638 830.0 0.885 0.885 1.109 0.000 -0.000 -0.000 3/22638 840.0 0.874 0.874 1.096 0.000 -0.000 -0.000 3/22638 850.0 0.864 0.864 1.083 0.000 -0.000 -0.000 3/22638 860.0 0.854 0.854 1.070 0.000 -0.000 -0.000 3/22638 870.0 0.844 0.844 1.058 0.000 -0.000 -0.000 3/22638 880.0 0.834 0.834 1.046 0.000 -0.000 -0.000 3/22638 890.0 0.825 0.825 1.034 0.000 -0.000 -0.000 3/22638 900.0 0.815 0.815 1.023 0.000 -0.000 -0.000 3/22638 910.0 0.806 0.806 1.012 0.000 -0.000 -0.000 3/22638 920.0 0.797 0.797 1.001 0.000 -0.000 -0.000 3/22638 930.0 0.789 0.789 0.990 0.000 -0.000 -0.000 3/22638 940.0 0.780 0.780 0.979 0.000 -0.000 -0.000 3/22638 950.0 0.772 0.772 0.969 0.000 -0.000 -0.000 3/22638 960.0 0.764 0.764 0.959 0.000 -0.000 -0.000 3/22638 970.0 0.756 0.756 0.949 0.000 -0.000 -0.000 3/22638 980.0 0.748 0.748 0.940 0.000 -0.000 -0.000 3/22638 990.0 0.741 0.741 0.930 0.000 -0.000 -0.000 3/22638 1000.0 0.733 0.733 0.921 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:31:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|