----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:47:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.873409580291660 2.813664333052685 3.798599536666662 b -4.873409580291650 2.813664333052685 3.798599536666662 c -0.000000000000000 -5.627328666105370 3.798599536666662 Atomic positions (fractional): *1 O 0.20954438128750 0.54955122374035 0.41435340823529 15.999 2 O 0.41435340823529 0.20954438128750 0.54955122374035 15.999 3 O 0.54955122374035 0.41435340823530 0.20954438128750 15.999 4 O 0.95044877625965 0.29045561871251 0.08564659176471 15.999 5 O 0.08564659176470 0.95044877625966 0.29045561871251 15.999 6 O 0.29045561871251 0.08564659176471 0.95044877625965 15.999 7 O 0.79045561871250 0.45044877625966 0.58564659176471 15.999 8 O 0.58564659176470 0.79045561871251 0.45044877625965 15.999 9 O 0.45044877625965 0.58564659176471 0.79045561871250 15.999 10 O 0.04955122374035 0.70954438128750 0.91435340823529 15.999 11 O 0.70954438128749 0.91435340823530 0.04955122374035 15.999 12 O 0.91435340823529 0.04955122374035 0.70954438128749 15.999 *13 Sr 0.38072550319718 0.75000000000000 0.11927449680282 87.620 14 Sr 0.75000000000000 0.11927449680282 0.38072550319718 87.620 15 Sr 0.11927449680282 0.38072550319718 0.75000000000000 87.620 16 Sr 0.61927449680282 0.25000000000000 0.88072550319718 87.620 17 Sr 0.88072550319718 0.61927449680282 0.25000000000000 87.620 18 Sr 0.25000000000000 0.88072550319718 0.61927449680282 87.620 *19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *21 Sm 0.25000000000000 0.25000000000000 0.25000000000000 150.360 22 Sm 0.75000000000000 0.75000000000000 0.75000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.746819160583311 0.000000000000000 0.000000000000000 b -4.873409580291655 8.440992999158064 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395798609999998 Atomic positions (fractional): *1 O 0.81839471019978 0.97679626285242 0.39114967108771 15.999 > 1 2 O 0.02320373714758 0.84159844734737 0.39114967108771 15.999 > 2 3 O 0.15840155265263 0.18160528980022 0.39114967108771 15.999 > 3 4 O 0.50826511401403 0.35653707048092 0.44218366224562 15.999 > 4 5 O 0.64346292951908 0.15172804353312 0.44218366224562 15.999 > 5 6 O 0.84827195646688 0.49173488598597 0.44218366224562 15.999 > 6 7 O 0.18160528980022 0.02320373714758 0.60885032891229 15.999 > 7 8 O 0.97679626285242 0.15840155265263 0.60885032891229 15.999 > 8 9 O 0.84159844734737 0.81839471019978 0.60885032891229 15.999 > 9 10 O 0.49173488598597 0.64346292951908 0.55781633775438 15.999 > 10 11 O 0.15172804353312 0.50826511401403 0.55781633775438 15.999 > 11 12 O 0.35653707048092 0.84827195646688 0.55781633775438 15.999 > 12 13 O 0.48506137686645 0.31012959618575 0.72448300442104 15.999 > 1 14 O 0.68987040381425 0.17493178068070 0.72448300442104 15.999 > 2 15 O 0.82506821931930 0.51493862313355 0.72448300442104 15.999 > 3 16 O 0.17493178068070 0.68987040381425 0.77551699557896 15.999 > 4 17 O 0.31012959618575 0.48506137686645 0.77551699557896 15.999 > 5 18 O 0.51493862313355 0.82506821931930 0.77551699557896 15.999 > 6 19 O 0.84827195646688 0.35653707048092 0.94218366224562 15.999 > 7 20 O 0.64346292951908 0.49173488598597 0.94218366224562 15.999 > 8 21 O 0.50826511401403 0.15172804353312 0.94218366224562 15.999 > 9 22 O 0.15840155265263 0.97679626285242 0.89114967108771 15.999 > 10 23 O 0.81839471019978 0.84159844734737 0.89114967108771 15.999 > 11 24 O 0.02320373714758 0.18160528980022 0.89114967108771 15.999 > 12 25 O 0.15172804353312 0.64346292951908 0.05781633775438 15.999 > 1 26 O 0.35653707048092 0.50826511401403 0.05781633775438 15.999 > 2 27 O 0.49173488598597 0.84827195646688 0.05781633775438 15.999 > 3 28 O 0.84159844734737 0.02320373714758 0.10885032891229 15.999 > 4 29 O 0.97679626285242 0.81839471019978 0.10885032891229 15.999 > 5 30 O 0.18160528980022 0.15840155265263 0.10885032891229 15.999 > 6 31 O 0.51493862313355 0.68987040381425 0.27551699557895 15.999 > 7 32 O 0.31012959618575 0.82506821931930 0.27551699557895 15.999 > 8 33 O 0.17493178068070 0.48506137686645 0.27551699557895 15.999 > 9 34 O 0.82506821931930 0.31012959618575 0.22448300442104 15.999 > 10 35 O 0.48506137686645 0.17493178068070 0.22448300442104 15.999 > 11 36 O 0.68987040381425 0.51493862313355 0.22448300442104 15.999 > 12 *37 Sr 0.96405883653051 0.29739216986384 0.41666666666667 87.620 > 13 38 Sr 0.33333333333333 0.03594116346949 0.41666666666667 87.620 > 14 39 Sr 0.70260783013616 0.66666666666667 0.41666666666667 87.620 > 15 40 Sr 0.03594116346949 0.70260783013616 0.58333333333333 87.620 > 16 41 Sr 0.29739216986384 0.33333333333333 0.58333333333333 87.620 > 17 42 Sr 0.66666666666667 0.96405883653051 0.58333333333333 87.620 > 18 43 Sr 0.63072550319718 0.63072550319718 0.75000000000000 87.620 > 13 44 Sr 0.00000000000000 0.36927449680282 0.75000000000000 87.620 > 14 45 Sr 0.36927449680282 0.00000000000000 0.75000000000000 87.620 > 15 46 Sr 0.70260783013616 0.03594116346949 0.91666666666667 87.620 > 16 47 Sr 0.96405883653051 0.66666666666667 0.91666666666667 87.620 > 17 48 Sr 0.33333333333333 0.29739216986384 0.91666666666667 87.620 > 18 49 Sr 0.29739216986384 0.96405883653051 0.08333333333333 87.620 > 13 50 Sr 0.66666666666667 0.70260783013616 0.08333333333333 87.620 > 14 51 Sr 0.03594116346949 0.33333333333333 0.08333333333333 87.620 > 15 52 Sr 0.36927449680282 0.36927449680282 0.25000000000000 87.620 > 16 53 Sr 0.63072550319718 0.00000000000000 0.25000000000000 87.620 > 17 54 Sr 0.00000000000000 0.63072550319718 0.25000000000000 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Sm 0.00000000000000 0.00000000000000 0.25000000000000 150.360 > 21 62 Sm 0.00000000000000 0.00000000000000 0.75000000000000 150.360 > 22 63 Sm 0.66666666666667 0.33333333333333 0.58333333333333 150.360 > 21 64 Sm 0.66666666666667 0.33333333333333 0.08333333333333 150.360 > 22 65 Sm 0.33333333333333 0.66666666666667 0.91666666666667 150.360 > 21 66 Sm 0.33333333333333 0.66666666666667 0.41666666666667 150.360 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.746819160583311 0.000000000000000 0.000000000000000 b -4.873409580291655 8.440992999158064 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395798609999998 Atomic positions (fractional): *1 O 0.81839471019978 0.97679626285242 0.39114967108771 15.999 > 1 2 O 0.02320373714758 0.84159844734737 0.39114967108771 15.999 > 2 3 O 0.15840155265263 0.18160528980022 0.39114967108771 15.999 > 3 4 O 0.50826511401403 0.35653707048092 0.44218366224562 15.999 > 4 5 O 0.64346292951908 0.15172804353312 0.44218366224562 15.999 > 5 6 O 0.84827195646688 0.49173488598597 0.44218366224562 15.999 > 6 7 O 0.18160528980022 0.02320373714758 0.60885032891229 15.999 > 7 8 O 0.97679626285242 0.15840155265263 0.60885032891229 15.999 > 8 9 O 0.84159844734737 0.81839471019978 0.60885032891229 15.999 > 9 10 O 0.49173488598597 0.64346292951908 0.55781633775438 15.999 > 10 11 O 0.15172804353312 0.50826511401403 0.55781633775438 15.999 > 11 12 O 0.35653707048092 0.84827195646688 0.55781633775438 15.999 > 12 13 O 0.48506137686645 0.31012959618575 0.72448300442104 15.999 > 1 14 O 0.68987040381425 0.17493178068070 0.72448300442104 15.999 > 2 15 O 0.82506821931930 0.51493862313355 0.72448300442104 15.999 > 3 16 O 0.17493178068070 0.68987040381425 0.77551699557896 15.999 > 4 17 O 0.31012959618575 0.48506137686645 0.77551699557896 15.999 > 5 18 O 0.51493862313355 0.82506821931930 0.77551699557896 15.999 > 6 19 O 0.84827195646688 0.35653707048092 0.94218366224562 15.999 > 7 20 O 0.64346292951908 0.49173488598597 0.94218366224562 15.999 > 8 21 O 0.50826511401403 0.15172804353312 0.94218366224562 15.999 > 9 22 O 0.15840155265263 0.97679626285242 0.89114967108771 15.999 > 10 23 O 0.81839471019978 0.84159844734737 0.89114967108771 15.999 > 11 24 O 0.02320373714758 0.18160528980022 0.89114967108771 15.999 > 12 25 O 0.15172804353312 0.64346292951908 0.05781633775438 15.999 > 1 26 O 0.35653707048092 0.50826511401403 0.05781633775438 15.999 > 2 27 O 0.49173488598597 0.84827195646688 0.05781633775438 15.999 > 3 28 O 0.84159844734737 0.02320373714758 0.10885032891229 15.999 > 4 29 O 0.97679626285242 0.81839471019978 0.10885032891229 15.999 > 5 30 O 0.18160528980022 0.15840155265263 0.10885032891229 15.999 > 6 31 O 0.51493862313355 0.68987040381425 0.27551699557895 15.999 > 7 32 O 0.31012959618575 0.82506821931930 0.27551699557895 15.999 > 8 33 O 0.17493178068070 0.48506137686645 0.27551699557895 15.999 > 9 34 O 0.82506821931930 0.31012959618575 0.22448300442104 15.999 > 10 35 O 0.48506137686645 0.17493178068070 0.22448300442104 15.999 > 11 36 O 0.68987040381425 0.51493862313355 0.22448300442104 15.999 > 12 *37 Sr 0.96405883653051 0.29739216986384 0.41666666666667 87.620 > 13 38 Sr 0.33333333333333 0.03594116346949 0.41666666666667 87.620 > 14 39 Sr 0.70260783013616 0.66666666666667 0.41666666666667 87.620 > 15 40 Sr 0.03594116346949 0.70260783013616 0.58333333333333 87.620 > 16 41 Sr 0.29739216986384 0.33333333333333 0.58333333333333 87.620 > 17 42 Sr 0.66666666666667 0.96405883653051 0.58333333333333 87.620 > 18 43 Sr 0.63072550319718 0.63072550319718 0.75000000000000 87.620 > 13 44 Sr 0.00000000000000 0.36927449680282 0.75000000000000 87.620 > 14 45 Sr 0.36927449680282 0.00000000000000 0.75000000000000 87.620 > 15 46 Sr 0.70260783013616 0.03594116346949 0.91666666666667 87.620 > 16 47 Sr 0.96405883653051 0.66666666666667 0.91666666666667 87.620 > 17 48 Sr 0.33333333333333 0.29739216986384 0.91666666666667 87.620 > 18 49 Sr 0.29739216986384 0.96405883653051 0.08333333333333 87.620 > 13 50 Sr 0.66666666666667 0.70260783013616 0.08333333333333 87.620 > 14 51 Sr 0.03594116346949 0.33333333333333 0.08333333333333 87.620 > 15 52 Sr 0.36927449680282 0.36927449680282 0.25000000000000 87.620 > 16 53 Sr 0.63072550319718 0.00000000000000 0.25000000000000 87.620 > 17 54 Sr 0.00000000000000 0.63072550319718 0.25000000000000 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Sm 0.00000000000000 0.00000000000000 0.25000000000000 150.360 > 21 62 Sm 0.00000000000000 0.00000000000000 0.75000000000000 150.360 > 22 63 Sm 0.66666666666667 0.33333333333333 0.58333333333333 150.360 > 21 64 Sm 0.66666666666667 0.33333333333333 0.08333333333333 150.360 > 22 65 Sm 0.33333333333333 0.66666666666667 0.91666666666667 150.360 > 21 66 Sm 0.33333333333333 0.66666666666667 0.41666666666667 150.360 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7122858 -0.0000000 0.0000000 0.0000000 4.7122858 0.0000000 0.0000000 0.0000000 5.7477098 -------------------------- Born effective charges -------------------------- 1 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 2 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 3 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 4 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 5 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 6 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 7 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 8 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 9 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 10 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 11 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 12 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 13 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 14 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 15 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 16 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 17 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 18 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 19 Rh 0.9743893 -0.0906173 -0.0000000 0.0906173 0.9743894 0.0000000 -0.0000000 0.0000000 0.9611206 20 Rh 0.9743894 0.0906173 -0.0000000 -0.0906173 0.9743893 0.0000000 -0.0000000 0.0000000 0.9611206 21 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 22 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 100 / 240 - Time: 0.296 Solver_block: 200 / 240 - Time: 0.314 Solver_block: 240 / 240 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.762 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:47:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:47:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.873409580291660 2.813664333052685 3.798599536666662 b -4.873409580291650 2.813664333052685 3.798599536666662 c -0.000000000000000 -5.627328666105370 3.798599536666662 Atomic positions (fractional): 1 O 0.20954438128750 0.54955122374035 0.41435340823529 15.999 2 O 0.41435340823529 0.20954438128750 0.54955122374035 15.999 3 O 0.54955122374035 0.41435340823530 0.20954438128750 15.999 4 O 0.95044877625965 0.29045561871251 0.08564659176471 15.999 5 O 0.08564659176470 0.95044877625966 0.29045561871251 15.999 6 O 0.29045561871251 0.08564659176471 0.95044877625965 15.999 7 O 0.79045561871250 0.45044877625966 0.58564659176471 15.999 8 O 0.58564659176470 0.79045561871251 0.45044877625965 15.999 9 O 0.45044877625965 0.58564659176471 0.79045561871250 15.999 10 O 0.04955122374035 0.70954438128750 0.91435340823529 15.999 11 O 0.70954438128749 0.91435340823530 0.04955122374035 15.999 12 O 0.91435340823529 0.04955122374035 0.70954438128749 15.999 13 Sr 0.38072550319718 0.75000000000000 0.11927449680282 87.620 14 Sr 0.75000000000000 0.11927449680282 0.38072550319718 87.620 15 Sr 0.11927449680282 0.38072550319718 0.75000000000000 87.620 16 Sr 0.61927449680282 0.25000000000000 0.88072550319718 87.620 17 Sr 0.88072550319718 0.61927449680282 0.25000000000000 87.620 18 Sr 0.25000000000000 0.88072550319718 0.61927449680282 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Sm 0.25000000000000 0.25000000000000 0.25000000000000 150.360 22 Sm 0.75000000000000 0.75000000000000 0.75000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.746819160583311 0.000000000000000 0.000000000000000 b -4.873409580291655 8.440992999158064 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395798609999998 Atomic positions (fractional): 1 O 0.81839471019978 0.97679626285242 0.39114967108771 15.999 > 1 2 O 0.02320373714758 0.84159844734737 0.39114967108771 15.999 > 2 3 O 0.15840155265263 0.18160528980022 0.39114967108771 15.999 > 3 4 O 0.50826511401403 0.35653707048092 0.44218366224562 15.999 > 4 5 O 0.64346292951908 0.15172804353312 0.44218366224562 15.999 > 5 6 O 0.84827195646688 0.49173488598597 0.44218366224562 15.999 > 6 7 O 0.18160528980022 0.02320373714758 0.60885032891229 15.999 > 7 8 O 0.97679626285242 0.15840155265263 0.60885032891229 15.999 > 8 9 O 0.84159844734737 0.81839471019978 0.60885032891229 15.999 > 9 10 O 0.49173488598597 0.64346292951908 0.55781633775438 15.999 > 10 11 O 0.15172804353312 0.50826511401403 0.55781633775438 15.999 > 11 12 O 0.35653707048092 0.84827195646688 0.55781633775438 15.999 > 12 13 O 0.48506137686645 0.31012959618575 0.72448300442104 15.999 > 1 14 O 0.68987040381425 0.17493178068070 0.72448300442104 15.999 > 2 15 O 0.82506821931930 0.51493862313355 0.72448300442104 15.999 > 3 16 O 0.17493178068070 0.68987040381425 0.77551699557896 15.999 > 4 17 O 0.31012959618575 0.48506137686645 0.77551699557896 15.999 > 5 18 O 0.51493862313355 0.82506821931930 0.77551699557896 15.999 > 6 19 O 0.84827195646688 0.35653707048092 0.94218366224562 15.999 > 7 20 O 0.64346292951908 0.49173488598597 0.94218366224562 15.999 > 8 21 O 0.50826511401403 0.15172804353312 0.94218366224562 15.999 > 9 22 O 0.15840155265263 0.97679626285242 0.89114967108771 15.999 > 10 23 O 0.81839471019978 0.84159844734737 0.89114967108771 15.999 > 11 24 O 0.02320373714758 0.18160528980022 0.89114967108771 15.999 > 12 25 O 0.15172804353312 0.64346292951908 0.05781633775438 15.999 > 1 26 O 0.35653707048092 0.50826511401403 0.05781633775438 15.999 > 2 27 O 0.49173488598597 0.84827195646688 0.05781633775438 15.999 > 3 28 O 0.84159844734737 0.02320373714758 0.10885032891229 15.999 > 4 29 O 0.97679626285242 0.81839471019978 0.10885032891229 15.999 > 5 30 O 0.18160528980022 0.15840155265263 0.10885032891229 15.999 > 6 31 O 0.51493862313355 0.68987040381425 0.27551699557895 15.999 > 7 32 O 0.31012959618575 0.82506821931930 0.27551699557895 15.999 > 8 33 O 0.17493178068070 0.48506137686645 0.27551699557895 15.999 > 9 34 O 0.82506821931930 0.31012959618575 0.22448300442104 15.999 > 10 35 O 0.48506137686645 0.17493178068070 0.22448300442104 15.999 > 11 36 O 0.68987040381425 0.51493862313355 0.22448300442104 15.999 > 12 37 Sr 0.96405883653051 0.29739216986384 0.41666666666667 87.620 > 37 38 Sr 0.33333333333333 0.03594116346949 0.41666666666667 87.620 > 38 39 Sr 0.70260783013616 0.66666666666667 0.41666666666667 87.620 > 39 40 Sr 0.03594116346949 0.70260783013616 0.58333333333333 87.620 > 40 41 Sr 0.29739216986384 0.33333333333333 0.58333333333333 87.620 > 41 42 Sr 0.66666666666667 0.96405883653051 0.58333333333333 87.620 > 42 43 Sr 0.63072550319718 0.63072550319718 0.75000000000000 87.620 > 37 44 Sr 0.00000000000000 0.36927449680282 0.75000000000000 87.620 > 38 45 Sr 0.36927449680282 0.00000000000000 0.75000000000000 87.620 > 39 46 Sr 0.70260783013616 0.03594116346949 0.91666666666667 87.620 > 40 47 Sr 0.96405883653051 0.66666666666667 0.91666666666667 87.620 > 41 48 Sr 0.33333333333333 0.29739216986384 0.91666666666667 87.620 > 42 49 Sr 0.29739216986384 0.96405883653051 0.08333333333333 87.620 > 37 50 Sr 0.66666666666667 0.70260783013616 0.08333333333333 87.620 > 38 51 Sr 0.03594116346949 0.33333333333333 0.08333333333333 87.620 > 39 52 Sr 0.36927449680282 0.36927449680282 0.25000000000000 87.620 > 40 53 Sr 0.63072550319718 0.00000000000000 0.25000000000000 87.620 > 41 54 Sr 0.00000000000000 0.63072550319718 0.25000000000000 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Sm 0.00000000000000 0.00000000000000 0.25000000000000 150.360 > 61 62 Sm 0.00000000000000 0.00000000000000 0.75000000000000 150.360 > 62 63 Sm 0.66666666666667 0.33333333333333 0.58333333333333 150.360 > 61 64 Sm 0.66666666666667 0.33333333333333 0.08333333333333 150.360 > 62 65 Sm 0.33333333333333 0.66666666666667 0.91666666666667 150.360 > 61 66 Sm 0.33333333333333 0.66666666666667 0.41666666666667 150.360 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7122858 -0.0000000 0.0000000 0.0000000 4.7122858 0.0000000 0.0000000 0.0000000 5.7477098 -------------------------- Born effective charges -------------------------- 1 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 2 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 3 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 4 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 5 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 6 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 7 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 8 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 9 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 10 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 11 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 12 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 13 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 14 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 15 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 16 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 17 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 18 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 19 Rh 0.9743893 -0.0906173 -0.0000000 0.0906173 0.9743894 0.0000000 -0.0000000 0.0000000 0.9611206 20 Rh 0.9743894 0.0906173 -0.0000000 -0.0906173 0.9743893 0.0000000 -0.0000000 0.0000000 0.9611206 21 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 22 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:47:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:47:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.873409580291660 2.813664333052685 3.798599536666662 b -4.873409580291650 2.813664333052685 3.798599536666662 c -0.000000000000000 -5.627328666105370 3.798599536666662 Atomic positions (fractional): 1 O 0.20954438128750 0.54955122374035 0.41435340823529 15.999 2 O 0.41435340823529 0.20954438128750 0.54955122374035 15.999 3 O 0.54955122374035 0.41435340823530 0.20954438128750 15.999 4 O 0.95044877625965 0.29045561871251 0.08564659176471 15.999 5 O 0.08564659176470 0.95044877625966 0.29045561871251 15.999 6 O 0.29045561871251 0.08564659176471 0.95044877625965 15.999 7 O 0.79045561871250 0.45044877625966 0.58564659176471 15.999 8 O 0.58564659176470 0.79045561871251 0.45044877625965 15.999 9 O 0.45044877625965 0.58564659176471 0.79045561871250 15.999 10 O 0.04955122374035 0.70954438128750 0.91435340823529 15.999 11 O 0.70954438128749 0.91435340823530 0.04955122374035 15.999 12 O 0.91435340823529 0.04955122374035 0.70954438128749 15.999 13 Sr 0.38072550319718 0.75000000000000 0.11927449680282 87.620 14 Sr 0.75000000000000 0.11927449680282 0.38072550319718 87.620 15 Sr 0.11927449680282 0.38072550319718 0.75000000000000 87.620 16 Sr 0.61927449680282 0.25000000000000 0.88072550319718 87.620 17 Sr 0.88072550319718 0.61927449680282 0.25000000000000 87.620 18 Sr 0.25000000000000 0.88072550319718 0.61927449680282 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Sm 0.25000000000000 0.25000000000000 0.25000000000000 150.360 22 Sm 0.75000000000000 0.75000000000000 0.75000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.746819160583311 0.000000000000000 0.000000000000000 b -4.873409580291655 8.440992999158064 0.000000000000000 c 0.000000000000000 0.000000000000000 11.395798609999998 Atomic positions (fractional): 1 O 0.81839471019978 0.97679626285242 0.39114967108771 15.999 > 1 2 O 0.02320373714758 0.84159844734737 0.39114967108771 15.999 > 2 3 O 0.15840155265263 0.18160528980022 0.39114967108771 15.999 > 3 4 O 0.50826511401403 0.35653707048092 0.44218366224562 15.999 > 4 5 O 0.64346292951908 0.15172804353312 0.44218366224562 15.999 > 5 6 O 0.84827195646688 0.49173488598597 0.44218366224562 15.999 > 6 7 O 0.18160528980022 0.02320373714758 0.60885032891229 15.999 > 7 8 O 0.97679626285242 0.15840155265263 0.60885032891229 15.999 > 8 9 O 0.84159844734737 0.81839471019978 0.60885032891229 15.999 > 9 10 O 0.49173488598597 0.64346292951908 0.55781633775438 15.999 > 10 11 O 0.15172804353312 0.50826511401403 0.55781633775438 15.999 > 11 12 O 0.35653707048092 0.84827195646688 0.55781633775438 15.999 > 12 13 O 0.48506137686645 0.31012959618575 0.72448300442104 15.999 > 1 14 O 0.68987040381425 0.17493178068070 0.72448300442104 15.999 > 2 15 O 0.82506821931930 0.51493862313355 0.72448300442104 15.999 > 3 16 O 0.17493178068070 0.68987040381425 0.77551699557896 15.999 > 4 17 O 0.31012959618575 0.48506137686645 0.77551699557896 15.999 > 5 18 O 0.51493862313355 0.82506821931930 0.77551699557896 15.999 > 6 19 O 0.84827195646688 0.35653707048092 0.94218366224562 15.999 > 7 20 O 0.64346292951908 0.49173488598597 0.94218366224562 15.999 > 8 21 O 0.50826511401403 0.15172804353312 0.94218366224562 15.999 > 9 22 O 0.15840155265263 0.97679626285242 0.89114967108771 15.999 > 10 23 O 0.81839471019978 0.84159844734737 0.89114967108771 15.999 > 11 24 O 0.02320373714758 0.18160528980022 0.89114967108771 15.999 > 12 25 O 0.15172804353312 0.64346292951908 0.05781633775438 15.999 > 1 26 O 0.35653707048092 0.50826511401403 0.05781633775438 15.999 > 2 27 O 0.49173488598597 0.84827195646688 0.05781633775438 15.999 > 3 28 O 0.84159844734737 0.02320373714758 0.10885032891229 15.999 > 4 29 O 0.97679626285242 0.81839471019978 0.10885032891229 15.999 > 5 30 O 0.18160528980022 0.15840155265263 0.10885032891229 15.999 > 6 31 O 0.51493862313355 0.68987040381425 0.27551699557895 15.999 > 7 32 O 0.31012959618575 0.82506821931930 0.27551699557895 15.999 > 8 33 O 0.17493178068070 0.48506137686645 0.27551699557895 15.999 > 9 34 O 0.82506821931930 0.31012959618575 0.22448300442104 15.999 > 10 35 O 0.48506137686645 0.17493178068070 0.22448300442104 15.999 > 11 36 O 0.68987040381425 0.51493862313355 0.22448300442104 15.999 > 12 37 Sr 0.96405883653051 0.29739216986384 0.41666666666667 87.620 > 37 38 Sr 0.33333333333333 0.03594116346949 0.41666666666667 87.620 > 38 39 Sr 0.70260783013616 0.66666666666667 0.41666666666667 87.620 > 39 40 Sr 0.03594116346949 0.70260783013616 0.58333333333333 87.620 > 40 41 Sr 0.29739216986384 0.33333333333333 0.58333333333333 87.620 > 41 42 Sr 0.66666666666667 0.96405883653051 0.58333333333333 87.620 > 42 43 Sr 0.63072550319718 0.63072550319718 0.75000000000000 87.620 > 37 44 Sr 0.00000000000000 0.36927449680282 0.75000000000000 87.620 > 38 45 Sr 0.36927449680282 0.00000000000000 0.75000000000000 87.620 > 39 46 Sr 0.70260783013616 0.03594116346949 0.91666666666667 87.620 > 40 47 Sr 0.96405883653051 0.66666666666667 0.91666666666667 87.620 > 41 48 Sr 0.33333333333333 0.29739216986384 0.91666666666667 87.620 > 42 49 Sr 0.29739216986384 0.96405883653051 0.08333333333333 87.620 > 37 50 Sr 0.66666666666667 0.70260783013616 0.08333333333333 87.620 > 38 51 Sr 0.03594116346949 0.33333333333333 0.08333333333333 87.620 > 39 52 Sr 0.36927449680282 0.36927449680282 0.25000000000000 87.620 > 40 53 Sr 0.63072550319718 0.00000000000000 0.25000000000000 87.620 > 41 54 Sr 0.00000000000000 0.63072550319718 0.25000000000000 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Sm 0.00000000000000 0.00000000000000 0.25000000000000 150.360 > 61 62 Sm 0.00000000000000 0.00000000000000 0.75000000000000 150.360 > 62 63 Sm 0.66666666666667 0.33333333333333 0.58333333333333 150.360 > 61 64 Sm 0.66666666666667 0.33333333333333 0.08333333333333 150.360 > 62 65 Sm 0.33333333333333 0.66666666666667 0.91666666666667 150.360 > 61 66 Sm 0.33333333333333 0.66666666666667 0.41666666666667 150.360 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7122858 -0.0000000 0.0000000 0.0000000 4.7122858 0.0000000 0.0000000 0.0000000 5.7477098 -------------------------- Born effective charges -------------------------- 1 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 2 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 3 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 4 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 5 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 6 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 7 O -2.4327418 -0.1170981 -0.3714437 -0.0621142 -1.4642157 -0.0236999 -0.4168153 -0.0033634 -2.4601424 8 O -1.7839484 0.4366952 0.2062466 0.4916791 -2.1130090 -0.3098297 0.2113205 -0.3592910 -2.4601424 9 O -1.6287460 -0.4020729 0.1651971 -0.3470891 -2.2682115 0.3335296 0.2054949 0.3626544 -2.4601424 10 O -2.4327418 0.1170981 0.3714437 0.0621142 -1.4642157 -0.0236999 0.4168153 -0.0033634 -2.4601424 11 O -1.7839484 -0.4366952 -0.2062466 -0.4916791 -2.1130090 -0.3098297 -0.2113205 -0.3592910 -2.4601424 12 O -1.6287460 0.4020729 -0.1651971 0.3470891 -2.2682115 0.3335296 -0.2054949 0.3626544 -2.4601424 13 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 14 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 15 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 16 Sr 2.8862077 -0.1265765 0.3664117 -0.1265765 2.7400498 -0.2115479 0.2481883 -0.1432916 2.3890953 17 Sr 2.6669708 -0.0000000 -0.0000000 -0.0000000 2.9592867 0.4230957 -0.0000000 0.2865832 2.3890953 18 Sr 2.8862077 0.1265765 -0.3664117 0.1265765 2.7400498 -0.2115479 -0.2481883 -0.1432916 2.3890953 19 Rh 0.9743893 -0.0906173 -0.0000000 0.0906173 0.9743894 0.0000000 -0.0000000 0.0000000 0.9611206 20 Rh 0.9743894 0.0906173 -0.0000000 -0.0906173 0.9743893 0.0000000 -0.0000000 0.0000000 0.9611206 21 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 22 Sm 2.2770968 -0.0000000 -0.0000000 -0.0000000 2.2770968 0.0000000 -0.0000000 0.0000000 6.6324481 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 287, Lambda: 0.14 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 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 2.696 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.530 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 6.183 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.793 ( 0.000 0.000 0.000) 0.000 9.793 ( 0.000 0.000 0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 11.334 ( 0.000 0.000 0.000) 0.000 11.334 ( 0.000 0.000 0.000) 0.000 11.645 ( 0.000 0.000 0.000) 0.000 11.645 ( 0.000 0.000 0.000) 0.000 11.702 ( 0.000 0.000 0.000) 0.000 11.901 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 13.297 ( 0.000 0.000 0.000) 0.000 13.951 ( 0.000 0.000 0.000) 0.000 14.151 ( 0.000 0.000 0.000) 0.000 14.398 ( 0.000 0.000 0.000) 0.000 14.398 ( 0.000 0.000 0.000) 0.000 15.063 ( 0.000 0.000 0.000) 0.000 15.063 ( 0.000 0.000 0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.540 ( 0.000 0.000 0.000) 0.000 15.731 ( 0.000 0.000 0.000) 0.000 15.752 ( 0.000 0.000 0.000) 0.000 16.781 ( 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 14.553 8.402 21.088) 26.965 0.637 ( 17.456 10.078 23.169) 30.710 1.200 ( 31.582 18.234 44.107) 57.231 2.662 ( -2.122 -1.225 -3.079) 3.935 2.733 ( 2.731 1.577 -0.300) 3.168 3.304 ( -6.099 -3.521 -0.613) 7.069 3.404 ( 0.227 0.131 -2.221) 2.237 3.420 ( -0.936 -0.540 -0.236) 1.106 3.473 ( -3.021 -1.744 2.631) 4.369 3.543 ( 1.703 0.983 4.678) 5.075 3.732 ( 3.557 2.054 -1.435) 4.351 3.734 ( 4.729 2.730 -1.739) 5.731 4.045 ( -2.571 -1.484 6.458) 7.108 4.180 ( -1.503 -0.868 0.427) 1.787 4.240 ( -0.958 -0.553 1.750) 2.070 4.256 ( 1.801 1.040 2.464) 3.224 4.430 ( -7.060 -4.076 0.649) 8.178 4.466 ( -4.199 -2.424 -1.255) 5.009 4.667 ( 0.893 0.516 -2.702) 2.893 4.812 ( 8.102 4.678 0.854) 9.395 4.893 ( 0.810 0.468 -5.600) 5.677 4.934 ( 2.590 1.495 -1.817) 3.499 5.222 ( 4.120 2.379 -14.000) 14.786 5.420 ( -0.579 -0.334 -1.820) 1.939 5.495 ( 3.180 1.836 -10.617) 11.235 5.657 ( 14.289 8.250 -31.219) 35.311 5.888 ( -2.757 -1.592 -1.485) 3.513 5.946 ( 9.730 5.618 -12.974) 17.162 6.053 ( -2.242 -1.295 -11.225) 11.520 6.301 ( -6.819 -3.937 -8.016) 11.236 6.576 ( 0.732 0.423 14.536) 14.561 7.149 ( -5.187 -2.994 9.017) 10.824 7.363 ( 3.356 1.937 4.565) 5.988 7.396 ( 3.632 2.097 4.950) 6.487 7.721 ( -22.889 -13.215 29.995) 39.978 8.511 ( -8.702 -5.024 -11.929) 15.597 8.573 ( -3.536 -2.042 1.807) 4.466 8.949 ( 12.304 7.104 -2.915) 14.503 9.017 ( -3.551 -2.050 -2.964) 5.060 9.260 ( 7.738 4.467 8.090) 12.053 9.771 ( -3.935 -2.272 2.971) 5.429 9.878 ( 4.172 2.409 -5.892) 7.611 10.940 ( 1.360 0.785 2.086) 2.611 10.965 ( 1.464 0.845 5.917) 6.154 11.327 ( -0.659 -0.380 0.710) 1.040 11.336 ( 0.357 0.206 -0.325) 0.525 11.633 ( 0.525 0.303 -2.463) 2.537 11.636 ( -0.974 -0.562 0.456) 1.214 11.739 ( 1.956 1.129 2.162) 3.126 12.055 ( -3.488 -2.014 -5.243) 6.611 12.182 ( 6.116 3.531 -3.386) 7.832 12.614 ( -31.575 -18.230 45.266) 58.123 13.539 ( -16.539 -9.549 33.757) 38.784 13.986 ( 4.208 2.429 -1.082) 4.978 14.196 ( 1.804 1.042 3.912) 4.432 14.390 ( 0.005 0.003 -1.096) 1.096 15.025 ( -5.369 -3.100 2.757) 6.784 15.033 ( -3.696 -2.134 -1.753) 4.613 15.168 ( -5.130 -2.962 5.109) 7.822 15.273 ( -3.888 -2.245 -6.732) 8.092 15.477 ( -0.598 -0.345 -18.175) 18.188 15.530 ( 1.885 1.089 -4.434) 4.939 15.887 ( 6.276 3.623 16.008) 17.572 16.017 ( 3.318 1.916 18.264) 18.661 16.753 ( 0.540 0.311 -5.366) 5.402 17.048 ( 16.736 9.663 -28.666) 34.572 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 14.812 8.552 20.579) 26.759 1.256 ( 17.909 10.340 20.063) 28.812 2.301 ( 25.593 14.776 37.708) 47.909 2.503 ( -6.466 -3.733 -7.063) 10.278 2.679 ( -8.060 -4.654 -4.370) 10.282 3.254 ( 4.545 2.624 -0.341) 5.259 3.432 ( 4.990 2.881 0.030) 5.762 3.447 ( 0.909 0.525 4.059) 4.193 3.464 ( -2.793 -1.612 5.240) 6.153 3.675 ( 4.932 2.847 4.990) 7.572 3.754 ( 1.305 0.753 -2.849) 3.223 3.803 ( 4.002 2.310 -0.468) 4.644 4.058 ( -2.595 -1.498 2.344) 3.804 4.058 ( -10.919 -6.304 -5.486) 13.750 4.163 ( -1.895 -1.094 1.354) 2.573 4.299 ( -5.617 -3.243 4.618) 7.962 4.361 ( -2.835 -1.637 -3.489) 4.784 4.387 ( -0.201 -0.116 0.651) 0.691 4.637 ( -2.122 -1.225 -3.686) 4.426 4.774 ( 0.000 0.000 -14.268) 14.268 4.930 ( 0.753 0.435 -0.924) 1.269 4.951 ( 5.402 3.119 -3.185) 7.004 5.202 ( 5.817 3.358 0.277) 6.722 5.367 ( 1.996 1.152 -12.670) 12.878 5.500 ( 4.150 2.396 4.493) 6.568 5.525 ( 1.018 0.588 -12.900) 12.953 5.783 ( -3.325 -1.919 -3.331) 5.083 5.880 ( -3.629 -2.095 -7.333) 8.446 5.944 ( 6.610 3.816 -13.538) 15.542 6.046 ( -8.639 -4.988 -6.190) 11.740 6.781 ( 2.908 1.679 12.036) 12.496 7.194 ( -4.724 -2.727 12.036) 13.214 7.483 ( -3.683 -2.127 6.375) 7.663 7.524 ( 4.809 2.776 6.834) 8.805 7.673 ( -4.604 -2.658 9.068) 10.511 8.161 ( -6.718 -3.879 -17.490) 19.133 8.529 ( -6.088 -3.515 5.930) 9.197 8.860 ( -3.871 -2.235 -9.589) 10.580 9.198 ( 12.492 7.212 1.697) 14.524 9.499 ( 6.747 3.895 6.801) 10.341 9.718 ( -6.645 -3.836 4.893) 9.100 9.873 ( 0.569 0.328 -2.975) 3.046 11.009 ( 2.111 1.219 3.122) 3.961 11.098 ( 1.790 1.034 7.965) 8.229 11.346 ( 0.589 0.340 1.731) 1.860 11.350 ( 0.784 0.452 3.525) 3.640 11.611 ( 1.158 0.668 -3.662) 3.898 11.631 ( -0.438 -0.253 1.510) 1.593 11.796 ( 0.567 0.327 1.110) 1.288 11.875 ( -4.563 -2.634 -9.988) 11.292 12.254 ( 8.343 4.817 -7.903) 12.460 12.545 ( -16.188 -9.346 18.172) 26.070 13.680 ( -2.788 -1.610 18.322) 18.603 14.067 ( 5.423 3.131 -3.462) 7.155 14.303 ( 1.709 0.987 6.885) 7.162 14.383 ( 1.250 0.722 -1.063) 1.792 14.879 ( -3.616 -2.088 -6.959) 8.115 14.936 ( -7.408 -4.277 3.445) 9.221 15.109 ( -5.557 -3.208 2.464) 6.874 15.181 ( -2.278 -1.315 -6.349) 6.872 15.317 ( 2.237 1.292 -5.269) 5.868 15.501 ( 2.336 1.349 -6.927) 7.433 16.163 ( 0.722 0.417 17.516) 17.536 16.334 ( 6.630 3.828 15.568) 17.349 16.670 ( 0.670 0.387 -9.597) 9.628 16.989 ( 5.470 3.158 -15.822) 17.036 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 14.193 8.194 18.867) 24.991 1.820 ( 16.125 9.310 14.011) 23.302 2.146 ( -10.289 -5.940 -14.741) 18.932 2.341 ( -15.780 -9.111 -9.417) 20.511 3.170 ( 14.429 8.330 27.976) 32.561 3.382 ( 5.980 3.453 -2.055) 7.205 3.475 ( -1.997 -1.153 3.839) 4.478 3.558 ( 3.998 2.308 -0.103) 4.618 3.598 ( 7.261 4.192 4.115) 9.340 3.708 ( -1.812 -1.046 -1.667) 2.676 3.776 ( -8.700 -5.023 -3.351) 10.590 3.857 ( -2.244 -1.296 -2.900) 3.889 3.863 ( 10.103 5.833 3.901) 12.301 4.015 ( -0.196 -0.113 6.537) 6.541 4.138 ( -0.860 -0.496 -4.618) 4.724 4.183 ( -7.277 -4.201 -6.469) 10.605 4.226 ( -3.055 -1.764 3.180) 4.750 4.389 ( -9.719 -5.611 -14.424) 18.276 4.455 ( -0.581 -0.335 8.474) 8.500 4.579 ( 0.738 0.426 -14.239) 14.265 4.987 ( 1.517 0.876 2.353) 2.933 4.988 ( 2.122 1.225 -0.577) 2.517 5.285 ( 0.067 0.038 -0.819) 0.823 5.344 ( 3.260 1.882 -8.190) 9.014 5.450 ( 4.810 2.777 4.735) 7.298 5.636 ( -2.243 -1.295 0.699) 2.683 5.723 ( -1.072 -0.619 4.429) 4.598 5.752 ( 3.143 1.815 -4.703) 5.941 5.838 ( -7.106 -4.103 -1.047) 8.272 5.862 ( 0.790 0.456 -11.755) 11.790 6.990 ( 6.244 3.605 6.884) 9.969 7.174 ( -8.036 -4.639 2.093) 9.512 7.520 ( 1.794 1.036 7.956) 8.221 7.648 ( -2.293 -1.324 3.774) 4.610 7.749 ( -1.375 -0.794 8.847) 8.989 7.856 ( 1.420 0.820 -19.223) 19.293 8.520 ( -3.496 -2.018 9.652) 10.462 8.653 ( -2.487 -1.436 -11.745) 12.091 9.445 ( 11.582 6.687 -0.800) 13.398 9.619 ( -8.659 -4.999 3.148) 10.483 9.689 ( 4.110 2.373 5.985) 7.639 9.815 ( -2.241 -1.294 -3.830) 4.622 11.092 ( 2.256 1.303 2.851) 3.862 11.153 ( -1.286 -0.742 -0.168) 1.494 11.453 ( 2.232 1.289 9.355) 9.704 11.458 ( 2.878 1.662 7.957) 8.623 11.574 ( 0.645 0.373 -6.120) 6.165 11.652 ( -4.289 -2.477 -10.566) 11.670 11.665 ( 0.853 0.492 3.327) 3.470 11.757 ( -2.383 -1.376 -4.048) 4.895 12.330 ( 9.881 5.705 -7.668) 13.747 12.441 ( -11.696 -6.753 9.062) 16.264 13.872 ( 1.783 1.029 12.998) 13.160 14.042 ( -0.407 -0.235 -8.786) 8.799 14.410 ( -0.898 -0.519 7.655) 7.725 14.426 ( 4.287 2.475 -2.945) 5.760 14.784 ( 2.549 1.472 -5.435) 6.181 14.834 ( -6.797 -3.924 3.070) 8.428 15.037 ( -4.255 -2.457 2.954) 5.733 15.054 ( -0.032 -0.019 -6.848) 6.849 15.368 ( 1.120 0.647 4.650) 4.826 15.446 ( 0.941 0.543 -7.025) 7.109 16.372 ( -0.385 -0.222 15.553) 15.559 16.541 ( 0.555 0.320 -12.848) 12.864 16.634 ( 4.367 2.521 14.426) 15.281 16.857 ( -0.174 -0.100 -13.804) 13.806 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 14.136 25.229) 28.919 0.981 ( 0.000 13.417 28.909) 31.871 1.812 ( 0.000 20.657 55.268) 59.002 2.668 ( -0.000 1.058 -3.789) 3.934 2.712 ( -0.000 1.365 1.487) 2.018 3.349 ( 0.000 -2.934 -1.890) 3.490 3.367 ( 0.000 -2.607 1.700) 3.112 3.367 ( -0.000 -2.251 -4.714) 5.224 3.502 ( 0.000 -0.687 2.310) 2.410 3.587 ( 0.000 0.268 4.940) 4.947 3.700 ( -0.000 3.623 -2.623) 4.473 3.713 ( -0.000 4.003 -1.592) 4.308 4.141 ( 0.000 -6.130 6.460) 8.905 4.154 ( 0.000 -4.502 1.209) 4.662 4.196 ( 0.000 -1.043 -0.490) 1.153 4.343 ( 0.000 -5.197 2.680) 5.848 4.442 ( 0.000 -6.709 0.569) 6.733 4.547 ( -0.000 10.067 0.952) 10.112 4.687 ( -0.000 3.035 2.798) 4.128 4.702 ( -0.000 -0.538 -3.691) 3.730 4.788 ( -0.000 4.421 -13.045) 13.774 4.934 ( -0.000 4.712 -1.635) 4.988 5.115 ( -0.000 19.360 -12.783) 23.199 5.350 ( -0.000 2.446 -11.068) 11.335 5.376 ( -0.000 3.065 -11.172) 11.585 5.387 ( -0.000 1.880 -1.114) 2.185 5.853 ( 0.000 -5.025 -2.172) 5.474 5.859 ( 0.000 -4.701 -4.246) 6.334 5.938 ( -0.000 -1.320 -6.790) 6.917 6.170 ( -0.000 -6.069 -11.444) 12.954 6.740 ( 0.000 0.434 11.262) 11.270 7.284 ( 0.000 -6.417 12.280) 13.856 7.402 ( -0.000 3.270 5.466) 6.370 7.492 ( -0.000 6.324 6.359) 8.968 7.866 ( 0.000 -15.401 -0.317) 15.404 8.384 ( -0.000 -8.426 -16.996) 18.970 8.631 ( 0.000 -4.746 6.114) 7.740 8.795 ( -0.000 12.762 -8.487) 15.326 9.056 ( 0.000 -7.989 6.235) 10.134 9.361 ( -0.000 9.551 7.143) 11.927 9.763 ( 0.000 -5.850 1.759) 6.109 9.907 ( -0.000 6.361 0.931) 6.428 10.965 ( 0.000 -3.758 6.760) 7.734 11.072 ( 0.000 2.608 8.591) 8.978 11.341 ( -0.000 1.892 1.504) 2.417 11.346 ( -0.000 1.466 -0.264) 1.490 11.574 ( 0.000 -2.116 -3.057) 3.718 11.649 ( -0.000 3.232 -1.618) 3.615 11.766 ( 0.000 -0.602 3.542) 3.593 12.030 ( -0.000 -2.452 -6.928) 7.350 12.050 ( -0.000 4.845 -8.624) 9.892 12.854 ( 0.000 -12.416 3.407) 12.875 13.940 ( 0.000 -32.232 24.616) 40.557 13.971 ( -0.000 4.991 -1.443) 5.196 14.273 ( 0.000 2.678 7.481) 7.946 14.433 ( -0.000 2.905 0.982) 3.066 14.907 ( 0.000 -13.105 -2.484) 13.339 15.019 ( 0.000 -5.659 -3.748) 6.788 15.177 ( 0.000 -1.352 4.198) 4.410 15.247 ( -0.000 1.053 -12.382) 12.427 15.355 ( -0.000 5.735 -11.735) 13.061 15.704 ( 0.000 -9.939 11.115) 14.910 15.896 ( 0.000 5.330 11.548) 12.719 16.231 ( 0.000 -0.187 17.312) 17.313 16.661 ( -0.000 3.235 -9.424) 9.964 16.767 ( -0.000 23.672 -16.210) 28.690 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 4.465 12.542 23.998) 27.443 1.478 ( 5.087 12.371 25.530) 28.822 2.497 ( -11.017 -0.603 -5.480) 12.320 2.735 ( 3.550 8.046 27.989) 29.338 2.745 ( 1.306 6.209 17.760) 18.859 3.214 ( -0.987 0.132 -3.349) 3.493 3.361 ( 5.799 1.964 -1.978) 6.434 3.443 ( 6.191 -1.381 0.817) 6.396 3.544 ( -0.384 -0.890 4.333) 4.440 3.616 ( 2.703 0.435 -2.387) 3.632 3.715 ( 1.302 1.880 -2.775) 3.597 3.786 ( 3.780 3.506 5.053) 7.219 4.038 ( -6.111 -8.287 -4.363) 11.183 4.123 ( -3.336 -5.181 -1.036) 6.248 4.154 ( -0.167 -1.462 -0.886) 1.717 4.325 ( -3.233 -4.054 -1.166) 5.315 4.364 ( -3.428 -5.482 0.211) 6.469 4.506 ( -4.207 -0.353 4.317) 6.039 4.567 ( -1.234 2.800 -16.374) 16.658 4.738 ( -7.788 3.569 -0.270) 8.571 4.855 ( 6.575 6.768 2.184) 9.686 4.955 ( 0.341 4.793 -0.231) 4.810 5.147 ( 4.377 11.414 -6.071) 13.649 5.234 ( 1.143 1.506 -6.394) 6.668 5.348 ( 6.060 1.566 -7.585) 9.834 5.476 ( 5.644 5.521 0.806) 7.937 5.740 ( -0.030 -6.184 -3.540) 7.126 5.773 ( 0.581 -5.781 -3.223) 6.644 5.849 ( -1.845 -1.692 -4.606) 5.242 5.975 ( -1.798 -5.320 -8.382) 10.089 6.868 ( 2.106 1.127 5.965) 6.426 7.358 ( -3.033 -4.304 9.036) 10.458 7.508 ( -0.290 -1.808 2.417) 3.032 7.601 ( 1.099 2.675 3.925) 4.875 7.732 ( 1.062 -1.630 -0.813) 2.109 8.027 ( -7.688 -8.569 -15.224) 19.087 8.640 ( -2.738 -6.204 6.607) 9.468 8.752 ( -1.645 3.143 -11.568) 12.100 9.134 ( 6.272 -0.651 5.716) 8.511 9.551 ( 3.502 8.006 5.533) 10.343 9.732 ( 0.227 -7.402 1.304) 7.520 9.938 ( -3.870 5.276 0.243) 6.547 11.036 ( 1.107 -4.223 7.980) 9.096 11.186 ( -0.855 -0.315 6.106) 6.174 11.358 ( 2.442 0.742 -0.322) 2.572 11.421 ( 0.602 5.328 6.144) 8.155 11.540 ( 0.771 -0.791 -1.163) 1.604 11.658 ( -0.209 4.276 -1.862) 4.669 11.761 ( -1.221 -4.074 -3.649) 5.604 11.846 ( -4.638 -1.064 -6.541) 8.089 12.076 ( 6.957 5.248 -6.464) 10.850 12.739 ( -5.999 -8.960 1.790) 10.930 13.950 ( -4.674 -12.284 17.376) 21.787 14.019 ( 1.529 6.049 -1.701) 6.467 14.411 ( -0.031 3.978 7.867) 8.816 14.429 ( -4.433 4.524 1.293) 6.465 14.764 ( -0.757 -7.405 -5.185) 9.071 14.921 ( 5.360 -7.563 -7.377) 11.847 15.106 ( -6.736 0.962 -1.086) 6.890 15.231 ( -4.816 3.276 -6.727) 8.898 15.296 ( 3.973 0.420 5.454) 6.761 15.557 ( -13.508 -2.900 5.099) 14.727 16.230 ( 15.354 -3.849 6.663) 17.174 16.431 ( 1.256 -1.296 12.037) 12.171 16.572 ( 1.241 4.863 -8.223) 9.633 16.798 ( 2.025 12.265 -9.478) 15.632 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 6.611 10.209 20.576) 23.901 1.960 ( 6.301 11.553 20.707) 24.535 2.147 ( -16.645 -3.622 -10.335) 19.924 2.450 ( -20.800 -6.079 -6.469) 22.615 3.279 ( 6.572 2.699 -2.837) 7.651 3.367 ( 6.125 3.415 12.375) 14.224 3.464 ( 7.099 -2.548 -4.767) 8.922 3.519 ( 0.696 -0.053 -3.124) 3.201 3.586 ( 1.972 2.402 9.017) 9.538 3.695 ( -0.494 0.023 -3.775) 3.808 3.793 ( -1.636 -3.338 1.078) 3.871 3.807 ( 5.509 3.993 4.952) 8.415 3.885 ( -1.898 1.359 3.567) 4.263 4.051 ( -4.174 -1.026 -9.336) 10.278 4.051 ( 3.139 -2.850 3.835) 5.717 4.195 ( -0.079 -0.681 -5.836) 5.876 4.308 ( -2.561 -1.258 3.767) 4.726 4.320 ( -11.804 -2.180 -8.439) 14.674 4.523 ( -5.546 -0.680 -0.300) 5.595 4.642 ( -3.680 0.393 11.477) 12.059 4.983 ( 1.278 5.141 -0.098) 5.298 5.018 ( 0.441 3.518 1.058) 3.700 5.198 ( 5.448 4.241 -8.508) 10.957 5.293 ( 3.751 4.104 3.362) 6.497 5.432 ( 7.463 4.076 2.851) 8.969 5.569 ( 8.523 2.125 -7.183) 11.347 5.641 ( -4.266 -4.304 -4.308) 7.435 5.744 ( -0.763 -3.318 -4.723) 5.822 5.803 ( 3.666 -3.498 5.302) 7.334 5.846 ( -0.702 -2.557 2.995) 4.000 6.973 ( 4.986 2.234 0.079) 5.465 7.218 ( -8.703 -6.057 -8.096) 13.341 7.476 ( 4.383 -6.383 -5.076) 9.258 7.675 ( -4.794 -1.925 -7.477) 9.087 7.709 ( -0.579 0.733 2.114) 2.311 7.868 ( 3.987 5.679 5.321) 8.744 8.561 ( -5.548 -2.960 -7.267) 9.610 8.651 ( -1.489 -5.047 8.891) 10.332 9.304 ( 9.941 2.680 -0.906) 10.335 9.644 ( -1.967 -7.931 0.330) 8.178 9.735 ( 3.040 5.538 2.603) 6.833 9.888 ( -7.266 3.898 -0.868) 8.291 11.109 ( 1.121 -3.402 4.302) 5.598 11.166 ( -2.693 -3.019 0.592) 4.089 11.428 ( 4.746 0.284 -2.940) 5.590 11.545 ( -1.112 2.200 1.770) 3.035 11.562 ( -1.356 0.862 -0.620) 1.722 11.590 ( -0.555 0.144 0.626) 0.849 11.705 ( 0.479 1.963 2.513) 3.224 11.724 ( -1.679 0.103 -5.232) 5.496 12.164 ( 6.794 4.623 -3.850) 9.075 12.599 ( -7.111 -6.673 2.619) 10.097 13.995 ( -3.926 1.628 -3.260) 5.356 14.054 ( -1.890 -1.992 12.144) 12.450 14.384 ( -1.232 3.187 -4.235) 5.441 14.547 ( -2.565 2.364 8.466) 9.156 14.698 ( 2.404 1.776 -3.032) 4.258 14.860 ( 3.129 -5.461 -3.463) 7.184 15.012 ( -5.703 1.744 -0.195) 5.967 15.113 ( -4.659 -1.618 -0.870) 5.008 15.434 ( -6.137 -0.979 0.737) 6.258 15.440 ( 2.230 0.347 9.058) 9.335 16.315 ( 4.946 -3.785 -12.126) 13.632 16.489 ( 2.912 -3.596 3.291) 5.678 16.672 ( 4.775 3.548 -1.507) 6.137 16.821 ( -1.433 7.407 5.021) 9.062 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -20.929 -4.757 -11.823) 24.503 1.920 ( -25.252 -4.534 -9.949) 27.518 2.289 ( 6.791 8.076 15.149) 18.461 2.400 ( 7.170 10.320 15.913) 20.277 3.051 ( -19.750 -6.944 -18.793) 28.133 3.364 ( 0.947 -4.531 -6.505) 7.984 3.443 ( -0.639 -0.973 -0.159) 1.175 3.538 ( -5.261 -5.806 -9.474) 12.294 3.613 ( -4.349 -1.751 -3.410) 5.798 3.665 ( 10.820 1.916 -0.739) 11.014 3.742 ( 4.295 3.184 6.619) 8.509 3.849 ( 0.081 -0.335 -3.307) 3.324 3.893 ( -2.987 -4.578 -0.385) 5.480 3.914 ( -2.780 -0.368 -6.982) 7.524 4.139 ( -0.951 -1.116 -0.434) 1.529 4.164 ( 1.397 -0.094 -0.938) 1.685 4.254 ( 3.143 2.919 8.623) 9.631 4.481 ( -2.607 2.385 8.196) 8.926 4.521 ( 5.213 8.855 11.639) 15.525 4.797 ( -2.003 3.099 13.717) 14.205 4.977 ( -1.235 1.000 -2.705) 3.137 5.020 ( -1.411 1.230 -1.803) 2.599 5.279 ( 8.144 0.363 4.112) 9.130 5.410 ( -5.071 -3.484 -7.092) 9.389 5.466 ( 2.791 4.498 7.015) 8.789 5.557 ( -0.761 -3.301 -6.067) 6.949 5.678 ( 8.915 3.812 2.743) 10.076 5.728 ( 6.929 2.953 0.979) 7.595 5.788 ( 1.709 -2.212 1.102) 3.005 6.055 ( 1.454 -3.511 20.384) 20.735 6.917 ( -6.266 -4.564 -13.711) 15.751 7.033 ( 5.792 2.575 -7.753) 10.015 7.306 ( 4.126 -4.548 -16.500) 17.605 7.612 ( -1.148 -0.959 -0.664) 1.637 7.679 ( -2.136 -0.409 -4.237) 4.762 8.076 ( 4.020 6.641 8.866) 11.784 8.417 ( -2.539 -3.105 -0.040) 4.011 8.754 ( 2.541 -0.392 8.924) 9.287 9.409 ( 7.145 -2.154 -7.266) 10.415 9.520 ( -2.420 -6.787 0.634) 7.234 9.734 ( -8.500 2.462 -3.695) 9.590 9.882 ( 0.141 5.648 3.235) 6.510 11.041 ( -0.357 -6.560 -4.425) 7.921 11.169 ( -2.173 -1.125 2.693) 3.639 11.380 ( -1.428 1.491 -5.530) 5.903 11.407 ( -2.990 0.280 -5.973) 6.686 11.576 ( 1.386 -2.333 -2.828) 3.919 11.670 ( -0.419 2.018 2.282) 3.075 11.735 ( 2.269 2.052 4.984) 5.848 11.803 ( 1.631 2.794 5.446) 6.334 12.220 ( 5.715 3.092 -8.276) 10.522 12.497 ( -6.867 -4.715 5.082) 9.758 13.818 ( -9.137 -1.423 -6.520) 11.315 14.179 ( -1.345 0.617 9.344) 9.461 14.340 ( -0.489 2.650 -5.223) 5.877 14.541 ( -8.330 -0.160 2.050) 8.580 14.725 ( 3.431 1.030 -3.535) 5.033 14.853 ( 1.541 -1.466 2.386) 3.196 15.000 ( 0.460 5.179 0.066) 5.200 15.094 ( 2.175 -2.062 3.556) 4.650 15.379 ( -3.020 -0.941 2.998) 4.359 15.580 ( -0.856 0.084 10.841) 10.875 16.149 ( 1.193 -1.187 -16.078) 16.166 16.436 ( 0.620 -5.424 -11.061) 12.335 16.716 ( -1.822 2.778 5.331) 6.281 16.994 ( 2.870 2.567 9.440) 10.195 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -22.939 -3.354 -10.076) 25.278 1.372 ( -28.215 -2.025 -8.001) 29.398 2.286 ( -37.225 -9.118 -20.120) 43.286 2.577 ( 3.969 4.378 7.519) 9.563 2.731 ( 2.655 7.088 10.850) 13.230 3.261 ( -3.508 -5.462 -7.354) 9.809 3.302 ( 5.249 -3.779 -4.120) 7.669 3.434 ( -0.764 1.083 -2.416) 2.756 3.511 ( -6.267 -0.279 1.360) 6.419 3.638 ( -6.037 -2.265 -6.942) 9.475 3.776 ( 3.829 0.467 0.209) 3.863 3.821 ( -0.237 -1.874 1.070) 2.171 3.975 ( 6.670 2.256 2.323) 7.414 4.003 ( 7.271 2.488 -0.992) 7.749 4.119 ( 1.750 -2.194 0.779) 2.913 4.189 ( 5.547 -0.173 -2.423) 6.055 4.332 ( -0.500 -1.771 2.854) 3.396 4.524 ( -5.814 6.441 1.454) 8.798 4.747 ( -3.166 1.251 8.664) 9.309 4.918 ( -1.301 4.604 5.076) 6.976 4.946 ( -0.926 -0.888 1.605) 2.055 5.040 ( -2.046 -0.791 3.159) 3.846 5.207 ( 0.451 0.139 -4.817) 4.840 5.400 ( 1.577 -3.865 -8.134) 9.143 5.553 ( 4.088 1.257 11.881) 12.628 5.617 ( 3.188 2.396 4.585) 6.077 5.794 ( 0.706 1.579 2.365) 2.930 5.925 ( 6.801 1.333 9.365) 11.651 5.953 ( 14.751 2.850 2.609) 15.249 6.315 ( -4.873 -4.940 32.548) 33.280 6.633 ( -3.486 -2.254 -14.868) 15.436 6.997 ( 4.451 1.114 -9.465) 10.518 7.158 ( 10.193 -0.243 -25.113) 27.104 7.498 ( -5.004 -0.801 -5.821) 7.718 7.601 ( -2.976 -0.964 -2.202) 3.826 8.307 ( 6.938 6.189 5.407) 10.755 8.441 ( 1.927 -1.995 7.375) 7.879 8.888 ( 2.594 3.451 0.896) 4.409 9.257 ( -4.520 -11.135 -1.341) 12.092 9.527 ( -5.982 4.289 -5.311) 9.076 9.576 ( 1.871 -2.576 -1.519) 3.528 9.958 ( -0.881 3.915 2.875) 4.936 10.933 ( 0.735 -5.579 -3.829) 6.807 11.101 ( -6.151 0.785 -1.644) 6.415 11.313 ( -0.067 0.382 -2.982) 3.008 11.371 ( -1.820 1.557 1.206) 2.682 11.543 ( 3.341 -1.267 -4.627) 5.846 11.686 ( -2.001 2.097 1.300) 3.176 11.778 ( -0.076 -2.280 -0.060) 2.282 11.957 ( 3.812 2.759 6.614) 8.117 12.155 ( 3.289 1.969 -16.067) 16.518 12.421 ( -8.102 -3.152 3.999) 9.569 13.587 ( -9.227 -1.729 -5.424) 10.842 14.191 ( -7.445 -1.086 2.591) 7.957 14.280 ( -3.537 1.195 -2.779) 4.654 14.453 ( -4.790 2.014 1.089) 5.309 14.743 ( 7.241 -3.351 -2.232) 8.285 14.925 ( 3.929 1.602 1.171) 4.401 15.086 ( 2.309 7.118 -0.285) 7.488 15.170 ( 4.646 -1.757 2.110) 5.396 15.434 ( 0.326 -1.451 10.771) 10.873 15.682 ( -3.872 0.504 10.558) 11.257 15.948 ( -0.684 0.265 -15.266) 15.283 16.192 ( -5.450 -5.054 -13.348) 15.278 16.778 ( -1.110 0.721 4.471) 4.663 17.155 ( 2.696 0.682 7.677) 8.165 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -24.428 0.000 0.000) 24.428 0.891 ( -29.840 0.000 0.000) 29.840 1.440 ( -47.356 0.000 0.000) 47.356 2.675 ( 1.636 -0.000 -0.000) 1.636 2.792 ( -5.073 0.000 0.000) 5.073 3.234 ( 6.234 -0.000 -0.000) 6.234 3.348 ( 6.001 -0.000 -0.000) 6.001 3.411 ( -0.385 0.000 0.000) 0.385 3.482 ( -1.684 0.000 0.000) 1.684 3.504 ( -2.537 0.000 0.000) 2.537 3.794 ( -2.239 0.000 0.000) 2.239 3.795 ( -3.556 0.000 0.000) 3.556 3.979 ( 1.107 -0.000 -0.000) 1.107 4.124 ( 3.401 -0.000 -0.000) 3.401 4.209 ( 3.996 -0.000 -0.000) 3.996 4.256 ( 5.420 -0.000 -0.000) 5.420 4.346 ( 4.303 -0.000 -0.000) 4.303 4.462 ( -4.300 0.000 0.000) 4.300 4.745 ( -4.082 0.000 0.000) 4.082 4.854 ( -6.676 0.000 0.000) 6.676 4.960 ( -2.451 0.000 0.000) 2.451 5.003 ( -3.350 0.000 0.000) 3.350 5.286 ( 3.981 -0.000 -0.000) 3.981 5.372 ( 5.093 -0.000 -0.000) 5.093 5.617 ( -3.662 0.000 0.000) 3.662 5.785 ( 8.841 -0.000 -0.000) 8.841 5.837 ( 2.871 -0.000 -0.000) 2.871 6.114 ( 4.746 -0.000 -0.000) 4.746 6.209 ( 13.868 -0.000 -0.000) 13.868 6.460 ( -1.560 0.000 0.000) 1.560 6.674 ( -4.872 0.000 0.000) 4.872 6.889 ( 6.701 -0.000 -0.000) 6.701 7.013 ( 6.367 -0.000 -0.000) 6.367 7.379 ( -4.694 0.000 0.000) 4.694 7.509 ( -6.536 0.000 0.000) 6.536 8.466 ( 7.236 -0.000 -0.000) 7.236 8.592 ( 6.408 -0.000 -0.000) 6.408 8.868 ( -0.937 0.000 0.000) 0.937 9.170 ( -3.382 0.000 0.000) 3.382 9.320 ( -12.950 0.000 0.000) 12.950 9.661 ( 7.667 -0.000 -0.000) 7.667 9.990 ( -0.822 0.000 0.000) 0.822 10.894 ( 1.015 -0.000 -0.000) 1.015 11.003 ( -5.624 0.000 0.000) 5.624 11.307 ( 1.040 -0.000 -0.000) 1.040 11.359 ( -1.846 0.000 0.000) 1.846 11.557 ( 4.348 -0.000 -0.000) 4.348 11.679 ( -1.973 0.000 0.000) 1.973 11.745 ( -1.504 0.000 0.000) 1.504 11.983 ( -4.133 0.000 0.000) 4.133 12.095 ( 4.805 -0.000 -0.000) 4.805 12.296 ( -9.357 0.000 0.000) 9.357 13.412 ( -7.589 0.000 0.000) 7.589 14.074 ( -7.922 0.000 0.000) 7.922 14.209 ( -3.485 0.000 0.000) 3.485 14.425 ( -2.279 0.000 0.000) 2.279 14.847 ( 10.456 -0.000 -0.000) 10.456 14.999 ( 3.902 -0.000 -0.000) 3.902 15.128 ( 0.681 -0.000 -0.000) 0.681 15.284 ( 7.815 -0.000 -0.000) 7.815 15.549 ( 1.576 -0.000 -0.000) 1.576 15.730 ( -1.762 0.000 0.000) 1.762 15.794 ( -5.503 0.000 0.000) 5.503 15.922 ( -9.376 0.000 0.000) 9.376 16.796 ( -0.879 0.000 0.000) 0.879 17.266 ( 3.211 -0.000 -0.000) 3.211 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -0.000 11.705 21.727) 24.679 1.877 ( 0.000 10.967 25.249) 27.528 2.520 ( -0.000 -2.496 -6.028) 6.524 2.862 ( -0.000 4.252 6.566) 7.822 3.146 ( -0.000 -4.577 -16.348) 16.976 3.183 ( 0.000 -2.035 2.222) 3.013 3.256 ( 0.000 3.206 10.652) 11.124 3.456 ( 0.000 5.450 15.329) 16.269 3.583 ( -0.000 5.377 5.725) 7.854 3.615 ( 0.000 2.679 5.235) 5.881 3.696 ( -0.000 2.522 -2.677) 3.678 3.880 ( -0.000 4.788 7.731) 9.093 3.959 ( 0.000 -7.184 -4.881) 8.686 4.010 ( 0.000 -8.335 -10.213) 13.183 4.132 ( 0.000 -0.657 -1.018) 1.211 4.319 ( 0.000 -2.791 -4.171) 5.019 4.341 ( -0.000 0.209 -1.778) 1.790 4.388 ( 0.000 -3.660 -6.702) 7.636 4.706 ( 0.000 -3.000 11.752) 12.128 4.747 ( 0.000 1.385 2.702) 3.036 4.915 ( -0.000 8.718 -6.687) 10.987 5.005 ( -0.000 6.989 0.834) 7.039 5.174 ( -0.000 0.913 -5.893) 5.963 5.203 ( -0.000 2.731 -3.279) 4.268 5.222 ( -0.000 10.041 6.254) 11.829 5.441 ( -0.000 2.812 -8.051) 8.527 5.682 ( 0.000 -5.918 -1.498) 6.105 5.686 ( 0.000 -4.587 5.559) 7.208 5.788 ( 0.000 -3.508 -4.353) 5.591 5.858 ( -0.000 -2.462 -5.464) 5.993 6.898 ( -0.000 0.697 0.524) 0.872 7.393 ( 0.000 -2.850 -5.118) 5.857 7.440 ( 0.000 -12.548 -9.539) 15.762 7.630 ( -0.000 9.670 2.047) 9.885 7.755 ( -0.000 4.121 3.122) 5.170 7.844 ( 0.000 -11.807 -6.066) 13.274 8.647 ( 0.000 -1.950 -2.602) 3.252 8.701 ( 0.000 -6.098 2.231) 6.493 9.143 ( 0.000 1.297 2.448) 2.770 9.664 ( -0.000 7.726 5.149) 9.284 9.671 ( 0.000 -6.440 -1.423) 6.595 10.004 ( -0.000 3.954 -0.795) 4.033 11.093 ( 0.000 -5.973 7.874) 9.883 11.260 ( -0.000 -3.033 -6.156) 6.862 11.288 ( 0.000 1.141 6.424) 6.525 11.551 ( 0.000 2.828 8.179) 8.654 11.575 ( -0.000 2.653 4.314) 5.064 11.632 ( -0.000 2.708 -8.818) 9.225 11.717 ( -0.000 1.116 -0.692) 1.314 11.739 ( -0.000 -2.815 -10.230) 10.610 12.056 ( -0.000 4.780 2.245) 5.281 12.703 ( 0.000 -6.514 -1.877) 6.779 14.063 ( -0.000 8.387 -0.421) 8.397 14.063 ( 0.000 -7.938 12.079) 14.454 14.515 ( -0.000 3.016 -2.126) 3.690 14.568 ( -0.000 4.706 8.697) 9.889 14.682 ( 0.000 -6.785 -0.919) 6.847 14.694 ( -0.000 -2.556 -6.991) 7.443 15.165 ( -0.000 5.307 -6.838) 8.656 15.213 ( 0.000 -2.259 1.102) 2.514 15.348 ( 0.000 -0.327 9.975) 9.980 15.750 ( 0.000 -10.100 6.101) 11.800 16.029 ( -0.000 -0.607 -4.876) 4.914 16.447 ( -0.000 5.167 -13.349) 14.314 16.575 ( 0.000 -1.329 10.965) 11.045 16.859 ( -0.000 10.215 1.365) 10.305 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 1.131 8.788 16.812) 19.004 2.194 ( -4.709 1.281 4.051) 6.342 2.368 ( -7.933 6.682 13.307) 16.872 2.640 ( -21.680 -2.252 -9.650) 23.837 3.147 ( 10.510 3.081 -2.437) 11.220 3.232 ( 9.988 -4.867 -1.951) 11.281 3.364 ( 2.150 -1.518 -1.347) 2.956 3.417 ( 4.705 -2.141 -2.336) 5.673 3.626 ( -1.615 -1.459 -7.653) 7.956 3.693 ( -0.699 2.134 -1.799) 2.877 3.759 ( -4.634 -5.362 -6.554) 9.653 3.819 ( -0.497 -1.688 -0.204) 1.771 4.021 ( -3.560 2.579 -1.929) 4.800 4.074 ( -6.265 -1.236 -0.376) 6.397 4.114 ( 2.419 4.686 9.381) 10.762 4.148 ( 1.296 5.756 13.279) 14.530 4.347 ( 1.225 -2.849 2.990) 4.308 4.371 ( 0.517 2.732 -0.761) 2.883 4.634 ( -9.697 -2.719 -0.902) 10.112 4.817 ( -0.153 1.756 10.197) 10.348 5.004 ( 3.082 3.449 -1.910) 5.004 5.067 ( -3.177 6.222 0.374) 6.996 5.105 ( 1.010 -0.983 0.391) 1.462 5.262 ( 6.764 2.478 3.288) 7.919 5.368 ( 4.930 -0.678 -8.010) 9.431 5.427 ( 5.197 6.822 2.591) 8.959 5.645 ( 0.302 -2.652 0.950) 2.833 5.661 ( -0.737 -6.269 -4.895) 7.988 5.750 ( -0.782 0.735 1.220) 1.625 5.900 ( 6.302 0.594 9.999) 11.834 6.901 ( 2.505 0.689 -3.786) 4.592 7.110 ( -5.309 -8.178 -15.947) 18.692 7.247 ( 0.485 -4.961 -15.597) 16.374 7.689 ( -2.915 -0.921 0.605) 3.116 7.735 ( -1.030 -1.461 0.525) 1.863 7.878 ( 5.819 5.739 2.080) 8.433 8.573 ( -3.612 -2.671 -0.391) 4.509 8.709 ( 0.351 -9.207 10.502) 13.970 9.194 ( 4.380 4.782 -5.126) 8.266 9.581 ( -0.874 -6.661 -2.709) 7.243 9.793 ( 1.440 5.940 3.647) 7.117 9.989 ( -3.899 2.865 -1.123) 4.967 11.052 ( -0.408 -5.852 -6.229) 8.556 11.211 ( -0.904 -4.223 6.608) 7.894 11.385 ( 1.052 1.848 2.265) 3.107 11.486 ( -1.020 -1.004 -8.759) 8.876 11.574 ( -2.133 -1.035 -5.891) 6.350 11.660 ( -0.478 2.700 5.777) 6.395 11.725 ( 1.538 4.503 2.821) 5.532 11.745 ( 0.911 1.932 2.764) 3.493 12.132 ( 1.156 2.374 1.973) 3.296 12.618 ( -1.654 -4.642 -1.029) 5.034 14.080 ( -6.149 4.634 -0.223) 7.703 14.171 ( 1.264 -1.504 8.677) 8.897 14.385 ( -4.483 -0.545 -5.245) 6.921 14.656 ( 4.366 -1.465 -1.966) 5.008 14.691 ( 2.853 1.324 -0.511) 3.187 14.736 ( -1.012 4.020 7.643) 8.694 15.093 ( -2.587 3.299 -5.245) 6.714 15.174 ( -6.662 -3.001 4.145) 8.400 15.521 ( 3.985 -0.037 10.692) 11.411 15.590 ( -12.058 -4.552 3.397) 13.329 16.042 ( 8.158 -4.047 -9.396) 13.084 16.337 ( 3.593 2.074 -12.772) 13.429 16.694 ( 2.033 -0.409 6.472) 6.796 16.963 ( -0.650 6.349 4.668) 7.907 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -21.231 -2.984 -6.543) 22.416 2.160 ( -24.085 -1.383 -8.055) 25.434 2.441 ( 3.981 7.263 12.206) 14.750 2.690 ( -0.842 10.571 20.795) 23.343 3.103 ( -5.006 -4.630 -6.244) 9.246 3.247 ( -8.002 -5.265 -5.935) 11.268 3.358 ( 4.851 -3.586 -5.049) 7.866 3.383 ( 1.342 -3.436 -10.714) 11.331 3.549 ( 5.822 1.122 -0.212) 5.933 3.610 ( -0.555 -0.067 0.272) 0.622 3.716 ( 5.387 0.274 -1.539) 5.609 3.788 ( -3.035 -2.465 -6.139) 7.279 3.886 ( 0.722 3.422 3.656) 5.059 3.991 ( -7.802 -0.295 -2.633) 8.239 4.148 ( -4.402 -1.643 -0.214) 4.703 4.191 ( -6.971 -3.815 0.947) 8.002 4.340 ( 0.624 1.911 3.748) 4.253 4.606 ( 1.052 1.908 5.015) 5.468 4.700 ( 5.932 10.557 15.322) 19.530 4.957 ( 1.520 1.044 1.345) 2.283 4.981 ( 1.035 0.241 -4.144) 4.278 5.053 ( -6.606 7.364 5.824) 11.480 5.129 ( 6.420 -6.530 -2.546) 9.505 5.343 ( 3.356 -0.918 -4.345) 5.566 5.426 ( -1.467 -5.006 -6.688) 8.482 5.510 ( 11.420 2.003 3.977) 12.258 5.637 ( 0.467 4.046 6.266) 7.473 5.695 ( 7.511 -1.483 1.154) 7.743 5.802 ( 0.216 3.164 4.609) 5.594 6.208 ( 10.358 -0.339 17.144) 20.033 6.776 ( -5.497 -4.389 -14.366) 15.995 6.881 ( 3.016 1.313 -7.914) 8.571 7.015 ( 0.703 -4.914 -14.213) 15.055 7.631 ( -3.980 0.000 -1.534) 4.265 7.675 ( -3.137 -2.100 -1.063) 3.922 8.053 ( 8.977 4.618 0.223) 10.097 8.519 ( -4.148 -2.584 4.900) 6.921 8.830 ( 2.023 -2.725 12.883) 13.322 9.183 ( 5.221 1.397 -12.962) 14.044 9.491 ( -0.903 -4.550 -0.444) 4.660 9.840 ( -5.660 2.103 -0.410) 6.052 9.960 ( -1.042 3.329 1.495) 3.795 10.921 ( 0.116 -4.834 -5.278) 7.158 11.247 ( -2.302 -3.487 6.376) 7.623 11.355 ( -3.649 4.107 -7.631) 9.403 11.398 ( 0.472 -2.698 0.579) 2.799 11.500 ( -0.340 1.365 -4.307) 4.531 11.731 ( -0.881 1.495 2.839) 3.327 11.767 ( -0.059 1.079 1.438) 1.799 11.850 ( 3.056 1.927 3.549) 5.065 12.153 ( -1.072 0.671 -1.221) 1.758 12.567 ( -1.688 -2.492 1.305) 3.280 13.928 ( -12.840 -0.047 -1.922) 12.983 14.278 ( 0.687 0.809 4.101) 4.236 14.328 ( 0.469 1.610 -0.570) 1.771 14.638 ( -1.300 -1.687 -2.694) 3.434 14.729 ( -6.018 4.228 1.125) 7.440 14.800 ( 3.799 -1.108 0.829) 4.043 15.066 ( -0.063 3.850 -0.615) 3.899 15.102 ( -4.068 -3.261 3.524) 6.293 15.494 ( -5.247 -0.893 5.749) 7.834 15.698 ( 2.712 -0.759 8.155) 8.627 15.949 ( 1.024 -0.239 -9.737) 9.794 16.241 ( 2.484 -2.268 -10.704) 11.221 16.782 ( 1.616 0.437 3.043) 3.473 17.064 ( 1.689 2.431 4.023) 4.995 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -23.912 0.000 0.000) 23.912 1.729 ( -26.839 0.000 0.000) 26.839 2.603 ( 2.738 -0.000 -0.000) 2.738 2.688 ( -34.425 0.000 0.000) 34.425 2.929 ( -5.037 0.000 0.000) 5.037 3.102 ( 3.133 -0.000 -0.000) 3.133 3.194 ( 2.870 -0.000 -0.000) 2.870 3.428 ( 1.307 -0.000 -0.000) 1.307 3.570 ( -1.208 0.000 0.000) 1.208 3.672 ( 7.121 -0.000 -0.000) 7.121 3.733 ( -9.392 0.000 0.000) 9.392 3.803 ( -0.796 0.000 0.000) 0.796 3.863 ( 11.715 -0.000 -0.000) 11.715 3.979 ( 0.341 -0.000 -0.000) 0.341 4.069 ( 1.882 -0.000 -0.000) 1.882 4.143 ( -2.048 0.000 0.000) 2.048 4.369 ( -1.100 0.000 0.000) 1.100 4.646 ( -3.900 0.000 0.000) 3.900 4.894 ( -4.619 0.000 0.000) 4.619 4.982 ( 0.440 -0.000 -0.000) 0.440 4.992 ( 3.294 -0.000 -0.000) 3.294 5.021 ( 0.194 -0.000 -0.000) 0.194 5.193 ( -1.061 0.000 0.000) 1.061 5.232 ( 2.509 -0.000 -0.000) 2.509 5.470 ( 10.609 -0.000 -0.000) 10.609 5.675 ( -1.254 0.000 0.000) 1.254 5.744 ( 15.702 -0.000 -0.000) 15.702 5.810 ( 2.392 -0.000 -0.000) 2.392 5.922 ( 6.570 -0.000 -0.000) 6.570 6.516 ( 3.994 -0.000 -0.000) 3.994 6.624 ( 5.074 -0.000 -0.000) 5.074 6.781 ( -2.143 0.000 0.000) 2.143 6.905 ( 1.194 -0.000 -0.000) 1.194 7.536 ( -5.596 0.000 0.000) 5.596 7.625 ( -2.287 0.000 0.000) 2.287 8.210 ( 9.480 -0.000 -0.000) 9.480 8.514 ( -1.123 0.000 0.000) 1.123 8.935 ( -3.106 0.000 0.000) 3.106 9.139 ( 6.587 -0.000 -0.000) 6.587 9.482 ( 2.329 -0.000 -0.000) 2.329 9.704 ( -11.605 0.000 0.000) 11.605 9.995 ( 0.624 -0.000 -0.000) 0.624 10.869 ( 0.576 -0.000 -0.000) 0.576 11.200 ( -7.269 0.000 0.000) 7.269 11.290 ( 0.176 -0.000 -0.000) 0.176 11.437 ( 3.573 -0.000 -0.000) 3.573 11.440 ( -3.185 0.000 0.000) 3.185 11.736 ( -1.650 0.000 0.000) 1.650 11.770 ( -0.565 0.000 0.000) 0.565 11.944 ( 4.712 -0.000 -0.000) 4.712 12.101 ( -3.534 0.000 0.000) 3.534 12.528 ( -4.543 0.000 0.000) 4.543 13.719 ( -12.788 0.000 0.000) 12.788 14.272 ( -2.765 0.000 0.000) 2.765 14.352 ( -3.426 0.000 0.000) 3.426 14.552 ( -5.507 0.000 0.000) 5.507 14.654 ( -1.955 0.000 0.000) 1.955 14.873 ( 4.657 -0.000 -0.000) 4.657 15.098 ( 1.292 -0.000 -0.000) 1.292 15.105 ( 3.017 -0.000 -0.000) 3.017 15.513 ( -0.495 0.000 0.000) 0.495 15.748 ( 0.594 -0.000 -0.000) 0.594 15.902 ( -1.405 0.000 0.000) 1.405 16.131 ( -3.335 0.000 0.000) 3.335 16.818 ( 0.012 -0.000 -0.000) 0.012 17.145 ( 4.108 -0.000 -0.000) 4.108 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 0.000 -2.777 -4.896) 5.629 2.370 ( -0.000 8.271 15.034) 17.159 2.573 ( -0.000 0.143 -2.175) 2.179 2.818 ( -0.000 7.095 12.727) 14.571 3.025 ( -0.000 3.460 -3.465) 4.897 3.108 ( 0.000 -7.263 -3.033) 7.871 3.267 ( 0.000 -1.661 2.657) 3.133 3.401 ( -0.000 0.866 1.325) 1.583 3.435 ( -0.000 -6.445 -18.179) 19.288 3.621 ( -0.000 -1.496 -4.139) 4.401 3.759 ( 0.000 -1.643 -1.906) 2.517 3.842 ( -0.000 6.127 3.113) 6.873 4.034 ( 0.000 -6.205 -3.104) 6.939 4.062 ( -0.000 -2.315 -6.281) 6.694 4.182 ( -0.000 3.721 6.110) 7.154 4.307 ( 0.000 -4.961 4.540) 6.725 4.362 ( -0.000 4.536 -1.406) 4.749 4.526 ( -0.000 10.416 16.788) 19.756 4.653 ( -0.000 -0.027 -3.107) 3.107 4.909 ( 0.000 1.191 2.814) 3.056 4.989 ( -0.000 -1.543 -4.701) 4.948 5.099 ( 0.000 -4.159 1.834) 4.545 5.135 ( -0.000 7.650 3.932) 8.601 5.226 ( 0.000 -2.756 -2.821) 3.944 5.348 ( -0.000 5.800 3.520) 6.785 5.477 ( -0.000 4.013 5.390) 6.720 5.527 ( 0.000 -8.159 -6.808) 10.626 5.638 ( 0.000 -0.261 4.817) 4.824 5.817 ( 0.000 -0.505 2.406) 2.458 5.964 ( -0.000 4.383 7.214) 8.441 6.839 ( -0.000 -0.033 -3.327) 3.327 6.878 ( -0.000 -6.366 -14.314) 15.666 7.015 ( -0.000 -4.182 -13.272) 13.915 7.728 ( 0.000 -6.278 3.762) 7.319 7.734 ( -0.000 6.768 -4.499) 8.127 7.877 ( -0.000 1.861 1.128) 2.176 8.574 ( 0.000 -1.330 -0.146) 1.338 8.789 ( 0.000 -10.487 16.285) 19.370 9.111 ( -0.000 7.830 -12.359) 14.631 9.509 ( 0.000 -4.145 -1.772) 4.508 9.867 ( -0.000 3.303 2.820) 4.344 10.024 ( -0.000 1.745 -0.756) 1.902 10.921 ( 0.000 -4.185 -6.321) 7.581 11.266 ( 0.000 -3.345 5.847) 6.736 11.383 ( 0.000 -2.711 -4.093) 4.910 11.443 ( -0.000 3.544 1.287) 3.770 11.507 ( -0.000 0.563 -5.618) 5.646 11.755 ( -0.000 2.289 3.465) 4.153 11.778 ( -0.000 4.286 -0.242) 4.293 11.783 ( 0.000 -1.499 5.362) 5.568 12.172 ( 0.000 0.952 2.011) 2.225 12.576 ( 0.000 -2.502 -1.417) 2.875 14.196 ( -0.000 5.474 0.614) 5.509 14.239 ( 0.000 0.193 5.838) 5.841 14.352 ( 0.000 -2.348 -4.236) 4.843 14.519 ( 0.000 -3.677 -2.175) 4.273 14.718 ( -0.000 3.399 0.561) 3.445 14.885 ( 0.000 3.270 6.307) 7.104 15.069 ( -0.000 0.994 -3.199) 3.350 15.269 ( 0.000 -0.755 2.830) 2.929 15.593 ( 0.000 -1.005 6.011) 6.094 15.698 ( 0.000 -5.099 1.187) 5.235 15.865 ( 0.000 -1.344 0.673) 1.503 16.152 ( -0.000 2.613 -14.547) 14.780 16.737 ( 0.000 -0.785 3.617) 3.702 17.055 ( -0.000 3.433 2.593) 4.302 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -15.180 0.000 0.000) 15.180 2.397 ( -15.964 0.000 0.000) 15.964 2.544 ( 1.146 -0.000 -0.000) 1.146 2.996 ( 1.198 -0.000 -0.000) 1.198 3.036 ( 0.380 -0.000 -0.000) 0.380 3.096 ( -4.092 0.000 0.000) 4.092 3.200 ( 9.477 -0.000 -0.000) 9.477 3.396 ( -2.472 0.000 0.000) 2.472 3.418 ( 11.164 -0.000 -0.000) 11.164 3.594 ( 1.163 -0.000 -0.000) 1.163 3.716 ( -3.160 0.000 0.000) 3.160 3.828 ( -11.648 0.000 0.000) 11.648 3.957 ( 0.993 -0.000 -0.000) 0.993 3.975 ( -1.450 0.000 0.000) 1.450 4.227 ( -2.561 0.000 0.000) 2.561 4.328 ( -10.255 0.000 0.000) 10.255 4.341 ( 2.429 -0.000 -0.000) 2.429 4.585 ( 4.319 -0.000 -0.000) 4.319 4.833 ( 6.844 -0.000 -0.000) 6.844 4.902 ( 0.453 -0.000 -0.000) 0.453 4.942 ( 1.339 -0.000 -0.000) 1.339 5.022 ( -4.287 0.000 0.000) 4.287 5.231 ( 5.593 -0.000 -0.000) 5.593 5.304 ( 0.834 -0.000 -0.000) 0.834 5.307 ( -5.487 0.000 0.000) 5.487 5.433 ( 2.221 -0.000 -0.000) 2.221 5.583 ( 7.046 -0.000 -0.000) 7.046 5.717 ( 0.772 -0.000 -0.000) 0.772 5.833 ( 0.994 -0.000 -0.000) 0.994 6.132 ( 12.057 -0.000 -0.000) 12.057 6.721 ( -3.578 0.000 0.000) 3.578 6.813 ( -0.363 0.000 0.000) 0.363 6.899 ( -0.108 0.000 0.000) 0.108 7.689 ( -4.500 0.000 0.000) 4.500 7.704 ( -2.620 0.000 0.000) 2.620 7.953 ( 6.983 -0.000 -0.000) 6.983 8.564 ( -0.811 0.000 0.000) 0.811 8.922 ( 5.074 -0.000 -0.000) 5.074 9.017 ( -1.833 0.000 0.000) 1.833 9.477 ( -0.511 0.000 0.000) 0.511 9.898 ( -0.793 0.000 0.000) 0.793 10.007 ( -2.347 0.000 0.000) 2.347 10.860 ( 0.126 -0.000 -0.000) 0.126 11.290 ( -0.115 0.000 0.000) 0.115 11.357 ( 1.634 -0.000 -0.000) 1.634 11.402 ( -5.802 0.000 0.000) 5.802 11.496 ( 0.249 -0.000 -0.000) 0.249 11.774 ( -1.178 0.000 0.000) 1.178 11.789 ( -0.579 0.000 0.000) 0.579 11.837 ( 2.607 -0.000 -0.000) 2.607 12.178 ( -1.512 0.000 0.000) 1.512 12.563 ( 0.674 -0.000 -0.000) 0.674 14.112 ( -12.408 0.000 0.000) 12.408 14.294 ( 1.143 -0.000 -0.000) 1.143 14.315 ( 0.906 -0.000 -0.000) 0.906 14.564 ( 6.848 -0.000 -0.000) 6.848 14.745 ( 1.494 -0.000 -0.000) 1.494 14.888 ( -6.944 0.000 0.000) 6.944 15.062 ( 1.071 -0.000 -0.000) 1.071 15.213 ( -7.818 0.000 0.000) 7.818 15.622 ( -6.183 0.000 0.000) 6.183 15.662 ( 4.915 -0.000 -0.000) 4.915 15.909 ( 0.149 -0.000 -0.000) 0.149 16.087 ( 5.155 -0.000 -0.000) 5.155 16.772 ( 1.958 -0.000 -0.000) 1.958 17.087 ( 0.186 -0.000 -0.000) 0.186 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.000 -0.000 32.000) 32.000 1.235 ( 0.000 -0.000 32.000) 32.000 2.360 ( 0.000 -0.000 56.449) 56.449 2.684 ( 0.000 -0.000 1.086) 1.086 2.684 ( -0.000 0.000 1.086) 1.086 3.295 ( -0.000 0.000 -4.958) 4.958 3.403 ( -0.000 0.000 -1.874) 1.874 3.436 ( 0.000 -0.000 -2.012) 2.012 3.436 ( 0.000 0.000 -2.012) 2.012 3.645 ( -0.000 0.000 -1.330) 1.330 3.645 ( -0.000 0.000 -1.330) 1.330 3.669 ( 0.000 -0.000 7.310) 7.310 4.171 ( -0.000 0.000 -1.729) 1.729 4.246 ( -0.000 0.000 -3.043) 3.043 4.246 ( -0.000 0.000 -3.043) 3.043 4.459 ( 0.000 -0.000 17.114) 17.114 4.480 ( -0.000 0.000 -2.037) 2.037 4.480 ( -0.000 0.000 -2.037) 2.037 4.499 ( -0.000 0.000 -21.286) 21.286 4.714 ( 0.000 -0.000 4.158) 4.158 4.714 ( 0.000 -0.000 4.158) 4.158 4.894 ( 0.000 -0.000 1.027) 1.027 4.894 ( 0.000 -0.000 1.027) 1.027 5.247 ( -0.000 0.000 -4.250) 4.250 5.271 ( -0.000 0.000 -7.358) 7.358 5.271 ( -0.000 0.000 -7.358) 7.358 5.851 ( -0.000 0.000 -6.609) 6.609 5.870 ( -0.000 0.000 -2.744) 2.744 5.870 ( -0.000 0.000 -2.744) 2.744 6.047 ( -0.000 0.000 -14.056) 14.056 6.839 ( 0.000 -0.000 5.519) 5.519 7.428 ( 0.000 -0.000 2.094) 2.094 7.428 ( 0.000 -0.000 2.094) 2.094 7.562 ( 0.000 -0.000 14.455) 14.455 7.869 ( -0.000 0.000 -14.967) 14.967 8.435 ( -0.000 0.000 -9.711) 9.711 8.435 ( -0.000 0.000 -9.711) 9.711 8.753 ( 0.000 -0.000 6.194) 6.194 9.287 ( 0.000 -0.000 6.502) 6.502 9.287 ( 0.000 -0.000 6.502) 6.502 9.855 ( 0.000 -0.000 1.374) 1.374 9.855 ( 0.000 -0.000 1.374) 1.374 11.154 ( 0.000 -0.000 12.081) 12.081 11.154 ( 0.000 -0.000 12.081) 12.081 11.320 ( -0.000 0.000 -1.333) 1.333 11.320 ( -0.000 0.000 -1.333) 1.333 11.571 ( -0.000 0.000 -2.578) 2.578 11.571 ( -0.000 0.000 -2.578) 2.578 11.849 ( 0.000 -0.000 7.764) 7.764 11.916 ( -0.000 0.000 -10.103) 10.103 11.916 ( -0.000 0.000 -10.103) 10.103 12.882 ( -0.000 0.000 -6.115) 6.115 13.913 ( -0.000 0.000 -0.798) 0.798 14.336 ( 0.000 -0.000 8.888) 8.888 14.397 ( 0.000 -0.000 0.219) 0.219 14.397 ( 0.000 0.000 0.219) 0.219 15.005 ( -0.000 0.000 -16.764) 16.764 15.025 ( -0.000 0.000 -5.766) 5.766 15.025 ( -0.000 0.000 -5.766) 5.766 15.240 ( 0.000 -0.000 2.450) 2.450 15.240 ( 0.000 -0.000 2.450) 2.450 16.070 ( 0.000 -0.000 12.877) 12.877 16.070 ( 0.000 -0.000 12.877) 12.877 16.213 ( -0.000 0.000 -4.123) 4.123 16.434 ( 0.000 -0.000 14.526) 14.526 16.521 ( -0.000 0.000 -12.607) 12.607 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 2.307 1.332 30.265) 30.382 1.693 ( 4.218 2.435 28.735) 29.144 2.526 ( -12.176 -7.030 -1.387) 14.127 2.793 ( -1.113 -0.643 3.587) 3.811 3.122 ( 8.678 5.010 42.482) 43.648 3.178 ( -5.805 -3.351 -7.587) 10.124 3.287 ( 5.940 3.429 -1.310) 6.982 3.452 ( 3.490 2.015 -2.061) 4.527 3.528 ( 6.886 3.976 -2.321) 8.284 3.612 ( -1.896 -1.095 1.359) 2.577 3.640 ( 1.138 0.657 -3.289) 3.542 3.801 ( 3.180 1.836 6.035) 7.064 4.063 ( -5.424 -3.132 -8.585) 10.627 4.143 ( -0.200 -0.116 -6.763) 6.767 4.178 ( -2.015 -1.163 -2.560) 3.459 4.228 ( -6.759 -3.902 -12.230) 14.508 4.432 ( -0.584 -0.337 -0.684) 0.960 4.445 ( -3.801 -2.195 0.488) 4.416 4.703 ( -1.663 -0.960 15.486) 15.604 4.727 ( -6.050 -3.493 0.023) 6.986 4.793 ( 4.807 2.776 6.182) 8.309 4.954 ( 0.659 0.380 4.387) 4.453 4.962 ( 5.871 3.390 -1.486) 6.941 5.143 ( 2.580 1.489 -3.800) 4.829 5.255 ( 5.271 3.043 -4.597) 7.627 5.323 ( 8.484 4.898 -5.931) 11.452 5.772 ( -1.333 -0.770 -3.052) 3.419 5.808 ( -1.750 -1.010 -3.557) 4.091 5.814 ( -1.027 -0.593 -0.812) 1.437 5.886 ( 0.159 0.092 -10.592) 10.594 6.890 ( 1.413 0.816 0.741) 1.792 7.424 ( -2.538 -1.465 -4.105) 5.044 7.430 ( 2.867 1.655 -8.405) 9.034 7.643 ( 0.354 0.204 -13.539) 13.545 7.725 ( -1.147 -0.662 12.560) 12.629 8.089 ( -12.936 -7.468 -3.860) 15.427 8.544 ( 7.571 4.371 -6.551) 10.924 8.788 ( -3.073 -1.774 5.146) 6.251 9.242 ( -3.675 -2.122 4.417) 6.125 9.503 ( 6.933 4.003 5.003) 9.440 9.822 ( -1.288 -0.744 -2.110) 2.582 9.882 ( -0.788 -0.455 0.660) 1.124 11.224 ( -4.694 -2.710 10.227) 11.575 11.246 ( -1.985 -1.146 0.433) 2.332 11.324 ( 3.484 2.011 -2.982) 5.008 11.432 ( 4.484 2.589 10.068) 11.321 11.544 ( 0.092 0.053 1.396) 1.400 11.577 ( 1.491 0.861 -2.130) 2.739 11.743 ( -2.903 -1.676 -6.751) 7.538 11.781 ( -1.497 -0.864 -9.673) 9.826 11.994 ( 3.737 2.158 5.142) 6.713 12.777 ( -2.434 -1.406 -5.825) 6.467 13.941 ( 2.384 1.376 0.316) 2.771 14.310 ( -9.156 -5.286 7.282) 12.838 14.369 ( -1.480 -0.855 -0.170) 1.718 14.493 ( 1.995 1.152 9.722) 9.991 14.748 ( -4.777 -2.758 -9.904) 11.337 14.934 ( 0.984 0.568 -7.855) 7.936 14.995 ( 1.352 0.781 -5.614) 5.827 15.218 ( -4.893 -2.825 4.812) 7.422 15.370 ( 3.476 2.007 8.702) 9.583 15.772 ( -19.235 -11.105 7.950) 23.591 16.328 ( 2.249 1.299 -13.459) 13.707 16.438 ( 10.410 6.010 -9.598) 15.382 16.445 ( 9.768 5.640 11.863) 16.370 16.596 ( 1.001 0.578 10.478) 10.542 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 4.076 2.353 25.998) 26.420 2.114 ( 4.787 2.764 24.329) 24.949 2.181 ( -18.473 -10.666 -4.084) 21.719 2.504 ( -19.471 -11.242 -8.751) 24.126 3.201 ( 6.030 3.481 -0.975) 7.030 3.373 ( 7.781 4.492 0.137) 8.986 3.472 ( -0.958 -0.553 -1.426) 1.804 3.481 ( 1.475 0.852 -3.084) 3.523 3.599 ( 1.393 0.804 -6.726) 6.916 3.647 ( 1.861 1.074 4.017) 4.556 3.804 ( -2.693 -1.555 -2.061) 3.731 3.860 ( -4.422 -2.553 -4.849) 7.041 3.928 ( -5.209 -3.007 -13.805) 15.058 3.951 ( 12.144 7.011 22.550) 26.555 4.070 ( -1.660 -0.958 -3.130) 3.670 4.159 ( -0.142 -0.082 5.088) 5.091 4.376 ( -10.041 -5.797 0.252) 11.597 4.396 ( -1.692 -0.977 4.141) 4.579 4.558 ( -5.407 -3.122 2.166) 6.609 4.783 ( -1.139 -0.658 6.992) 7.115 4.966 ( 1.041 0.601 -2.278) 2.576 4.974 ( 1.629 0.941 1.956) 2.714 5.095 ( 6.566 3.791 7.823) 10.894 5.262 ( 6.304 3.640 3.052) 7.894 5.377 ( 9.119 5.265 1.068) 10.584 5.395 ( 9.446 5.454 -8.684) 13.942 5.635 ( -5.774 -3.334 -5.481) 8.631 5.744 ( -2.345 -1.354 -2.061) 3.403 5.784 ( 1.717 0.991 -6.666) 6.955 5.965 ( 6.866 3.964 12.239) 14.583 6.913 ( 2.716 1.568 -3.719) 4.865 7.151 ( -7.981 -4.608 -16.218) 18.653 7.300 ( 1.888 1.090 -18.987) 19.111 7.611 ( 3.009 1.737 -4.516) 5.698 7.860 ( -9.351 -5.399 1.572) 10.911 7.862 ( 2.836 1.637 7.979) 8.625 8.563 ( -1.693 -0.978 1.689) 2.584 8.792 ( -2.430 -1.403 4.854) 5.607 9.253 ( 2.866 1.654 -1.970) 3.851 9.678 ( 4.759 2.747 3.864) 6.717 9.750 ( -1.853 -1.070 -4.081) 4.608 9.837 ( -3.764 -2.173 -0.089) 4.347 11.189 ( -2.247 -1.298 -2.219) 3.414 11.228 ( -2.507 -1.448 0.844) 3.016 11.342 ( 1.080 0.623 -1.977) 2.337 11.478 ( -2.983 -1.722 -3.724) 5.073 11.615 ( -0.105 -0.061 -4.926) 4.927 11.622 ( 1.619 0.935 2.989) 3.526 11.626 ( 1.216 0.702 1.706) 2.209 11.742 ( 1.965 1.135 6.303) 6.699 12.109 ( 2.316 1.337 2.615) 3.741 12.663 ( -3.053 -1.763 -2.960) 4.603 13.960 ( -2.410 -1.392 0.085) 2.784 14.273 ( -5.499 -3.175 9.707) 11.599 14.315 ( -1.693 -0.977 -2.752) 3.375 14.626 ( 1.182 0.683 -3.561) 3.814 14.638 ( -0.715 -0.413 8.488) 8.528 14.882 ( 1.821 1.051 -4.145) 4.648 14.936 ( -0.477 -0.276 -3.888) 3.926 15.180 ( -5.303 -3.062 5.221) 8.047 15.551 ( -11.619 -6.708 5.517) 14.506 15.562 ( 2.387 1.378 11.820) 12.137 16.155 ( 0.261 0.151 -15.824) 15.827 16.456 ( 4.344 2.508 -11.857) 12.875 16.675 ( 0.994 0.574 8.148) 8.228 16.800 ( 8.043 4.643 7.669) 12.044 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -21.964 -12.681 -2.256) 25.462 1.958 ( -22.627 -13.064 -6.652) 26.961 2.432 ( 3.786 2.186 17.580) 18.115 2.494 ( 5.473 3.160 19.673) 20.663 3.039 ( -19.656 -11.349 -8.181) 24.127 3.366 ( -3.243 -1.873 -3.854) 5.374 3.417 ( -0.566 -0.327 -5.643) 5.681 3.545 ( -1.984 -1.145 -5.135) 5.623 3.562 ( 0.503 0.290 -2.292) 2.365 3.578 ( 4.029 2.326 -4.485) 6.462 3.747 ( 0.479 0.277 -10.473) 10.487 3.780 ( 3.796 2.192 5.919) 7.365 3.830 ( 2.683 1.549 -2.863) 4.218 3.949 ( -4.741 -2.737 -1.292) 5.625 4.181 ( -2.719 -1.570 1.383) 3.431 4.186 ( -4.607 -2.660 0.390) 5.334 4.309 ( 3.104 1.792 6.703) 7.601 4.572 ( -3.731 -2.154 9.145) 10.109 4.603 ( 8.267 4.773 14.820) 17.628 4.855 ( 0.294 0.170 2.912) 2.932 4.969 ( -0.072 -0.042 0.863) 0.867 4.989 ( 3.496 2.018 0.722) 4.101 5.347 ( 5.751 3.320 6.604) 9.365 5.347 ( -2.881 -1.664 -9.138) 9.725 5.430 ( 4.570 2.638 -1.619) 5.519 5.505 ( 2.814 1.625 -3.369) 4.681 5.594 ( 10.507 6.066 0.441) 12.140 5.746 ( 2.108 1.217 7.510) 7.895 5.788 ( 3.912 2.259 -1.093) 4.647 6.305 ( 7.514 4.338 17.871) 19.866 6.789 ( -6.705 -3.871 -16.967) 18.650 6.888 ( 2.436 1.406 -8.985) 9.415 7.086 ( 1.331 0.768 -18.136) 18.201 7.569 ( -1.147 -0.662 -4.756) 4.937 7.727 ( -5.651 -3.263 -0.292) 6.532 8.047 ( 7.449 4.300 4.949) 9.923 8.563 ( -5.252 -3.032 10.602) 12.214 8.809 ( -0.012 -0.007 0.373) 0.373 9.285 ( 6.651 3.840 -8.503) 11.458 9.659 ( -2.793 -1.613 -2.842) 4.299 9.671 ( -8.024 -4.633 0.742) 9.295 9.855 ( 3.407 1.967 3.871) 5.519 11.113 ( -2.376 -1.372 -2.295) 3.577 11.116 ( -3.076 -1.776 -8.523) 9.233 11.350 ( -1.013 -0.585 3.622) 3.806 11.389 ( -3.308 -1.910 0.239) 3.827 11.510 ( 1.580 0.912 -7.725) 7.938 11.665 ( 0.573 0.331 1.220) 1.388 11.782 ( 4.666 2.694 6.201) 8.215 11.829 ( -0.458 -0.264 3.173) 3.216 12.134 ( -0.416 -0.240 -1.526) 1.600 12.589 ( -3.310 -1.911 0.196) 3.828 13.827 ( -9.305 -5.372 -1.257) 10.818 14.280 ( 0.049 0.028 -0.519) 0.522 14.310 ( -3.100 -1.790 7.862) 8.638 14.598 ( -7.922 -4.574 0.651) 9.171 14.649 ( 3.727 2.152 -2.549) 5.002 14.912 ( 3.791 2.189 -0.096) 4.379 14.925 ( -0.429 -0.248 1.168) 1.269 15.166 ( -1.569 -0.906 4.783) 5.114 15.477 ( -3.785 -2.185 6.977) 8.233 15.739 ( -0.577 -0.333 12.944) 12.961 15.954 ( -0.393 -0.227 -15.463) 15.470 16.324 ( -1.382 -0.798 -13.030) 13.128 16.766 ( 0.631 0.364 4.441) 4.500 17.023 ( 6.639 3.833 4.379) 8.829 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -22.717 -13.116 4.353) 26.590 1.479 ( -24.020 -13.868 4.522) 28.102 2.379 ( -33.698 -19.456 -3.980) 39.114 2.651 ( 0.422 0.243 7.309) 7.325 2.796 ( 2.409 1.391 13.152) 13.443 3.231 ( -3.561 -2.056 -9.550) 10.398 3.304 ( 0.886 0.511 -2.164) 2.394 3.436 ( -1.921 -1.109 1.346) 2.595 3.532 ( -3.271 -1.888 2.511) 4.535 3.567 ( -4.366 -2.521 -8.324) 9.732 3.716 ( 7.299 4.214 -2.948) 8.928 3.820 ( 1.842 1.063 -1.209) 2.446 3.961 ( 6.721 3.880 4.863) 9.158 3.982 ( 1.631 0.942 0.189) 1.893 4.140 ( -0.796 -0.459 -0.232) 0.948 4.155 ( 2.737 1.580 -2.947) 4.322 4.344 ( -1.431 -0.826 -1.363) 2.142 4.609 ( -5.712 -3.298 11.508) 13.264 4.812 ( -2.366 -1.366 -1.523) 3.128 4.927 ( 5.820 3.360 10.033) 12.075 5.036 ( -1.658 -0.957 7.884) 8.113 5.070 ( -7.140 -4.122 -6.371) 10.419 5.149 ( 5.428 3.134 1.511) 6.447 5.310 ( 0.736 0.425 -10.849) 10.882 5.553 ( 8.058 4.652 -1.151) 9.376 5.623 ( 4.427 2.556 1.689) 5.383 5.778 ( 1.381 0.797 -1.816) 2.416 5.864 ( 14.520 8.383 0.080) 16.767 5.982 ( 6.399 3.695 2.508) 7.803 6.524 ( -3.799 -2.194 -4.602) 6.358 6.655 ( 9.696 5.598 -12.980) 17.141 6.765 ( -2.194 -1.267 7.284) 7.712 6.963 ( 1.989 1.149 -1.041) 2.522 7.476 ( -3.665 -2.116 -1.345) 4.440 7.630 ( -4.032 -2.328 0.203) 4.660 8.257 ( 8.327 4.808 3.428) 10.208 8.642 ( -2.493 -1.440 14.117) 14.408 8.756 ( 0.848 0.490 -11.649) 11.690 9.274 ( 3.885 2.243 -11.404) 12.254 9.518 ( -9.811 -5.664 4.778) 12.295 9.592 ( -0.749 -0.433 -0.634) 1.073 9.968 ( 1.885 1.089 4.793) 5.264 10.954 ( -2.365 -1.365 -7.167) 7.669 11.052 ( -2.214 -1.278 0.154) 2.561 11.352 ( -2.775 -1.602 2.985) 4.379 11.374 ( -1.168 -0.674 2.572) 2.904 11.483 ( 2.804 1.619 -2.622) 4.167 11.683 ( 0.016 0.009 1.014) 1.014 11.811 ( -2.398 -1.385 -0.451) 2.806 11.925 ( 4.776 2.758 -0.636) 5.552 12.094 ( -2.104 -1.215 3.767) 4.483 12.494 ( -6.322 -3.650 -2.066) 7.586 13.621 ( -9.956 -5.748 0.188) 11.497 14.274 ( -7.973 -4.603 1.486) 9.325 14.276 ( -2.216 -1.279 2.641) 3.677 14.483 ( -3.994 -2.306 3.077) 5.543 14.697 ( 5.369 3.100 -3.616) 7.177 14.921 ( 0.990 0.572 -0.744) 1.364 15.006 ( 4.006 2.313 1.966) 5.026 15.228 ( 1.554 0.897 4.226) 4.591 15.536 ( 1.774 1.024 0.102) 2.051 15.784 ( -1.231 -0.711 -6.022) 6.187 15.853 ( -3.915 -2.260 12.120) 12.936 16.102 ( -5.184 -2.993 -9.965) 11.624 16.807 ( -0.051 -0.029 0.805) 0.807 17.164 ( 5.188 2.996 -0.651) 6.026 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -20.032 -11.565 16.834) 28.608 1.117 ( -24.841 -14.342 10.963) 30.708 1.782 ( -34.178 -19.733 26.151) 47.343 2.706 ( -0.272 -0.157 2.025) 2.049 2.794 ( -5.245 -3.028 -4.079) 7.302 3.247 ( 4.747 2.741 5.324) 7.642 3.314 ( 2.197 1.268 -1.934) 3.190 3.428 ( -0.798 -0.461 -5.611) 5.686 3.446 ( 0.543 0.313 2.252) 2.338 3.535 ( -1.698 -0.980 5.648) 5.979 3.763 ( 0.993 0.573 -2.697) 2.931 3.809 ( -2.437 -1.407 -2.133) 3.531 4.001 ( 1.235 0.713 3.737) 4.000 4.078 ( 3.314 1.913 -0.879) 3.926 4.201 ( 2.587 1.494 0.610) 3.049 4.223 ( 6.792 3.921 -2.425) 8.209 4.305 ( 2.778 1.604 0.273) 3.219 4.629 ( -8.029 -4.635 12.316) 15.415 4.745 ( -1.242 -0.717 -2.688) 3.047 4.814 ( -5.962 -3.442 -8.947) 11.289 4.992 ( -4.850 -2.800 -3.784) 6.759 5.023 ( -3.322 -1.918 0.961) 3.955 5.288 ( 2.823 1.630 0.747) 3.345 5.327 ( 5.553 3.206 1.505) 6.586 5.564 ( -3.121 -1.802 -10.572) 11.169 5.700 ( 8.630 4.983 -4.406) 10.896 5.820 ( 4.659 2.690 -2.849) 6.087 5.998 ( 3.850 2.223 -10.908) 11.780 6.071 ( 0.950 0.548 -24.293) 24.318 6.140 ( -2.044 -1.180 -25.053) 25.164 6.578 ( -0.448 -0.259 14.190) 14.199 7.020 ( 5.703 3.293 9.919) 11.906 7.314 ( 12.214 7.052 24.699) 28.442 7.412 ( -4.204 -2.427 3.706) 6.107 7.587 ( -3.309 -1.910 6.664) 7.681 8.455 ( 7.007 4.045 4.200) 9.116 8.558 ( 1.693 0.978 -21.272) 21.362 8.808 ( 1.181 0.682 13.423) 13.493 9.121 ( -3.879 -2.240 -12.344) 13.132 9.425 ( -8.351 -4.821 7.941) 12.492 9.639 ( 4.932 2.848 0.824) 5.754 10.007 ( -2.491 -1.438 0.175) 2.882 10.880 ( 0.713 0.412 -0.611) 1.025 11.035 ( -2.182 -1.260 4.121) 4.830 11.345 ( -2.104 -1.215 3.226) 4.039 11.368 ( -1.349 -0.779 0.936) 1.817 11.551 ( 3.616 2.088 -0.008) 4.175 11.693 ( -0.860 -0.496 1.234) 1.583 11.754 ( -1.718 -0.992 -0.639) 2.084 11.990 ( 4.840 2.795 0.835) 5.651 12.285 ( -8.397 -4.848 -6.937) 11.922 12.285 ( 8.036 4.640 24.985) 26.652 13.498 ( -5.204 -3.004 8.432) 10.354 14.107 ( -7.814 -4.512 -0.933) 9.071 14.261 ( -3.793 -2.190 4.984) 6.635 14.464 ( -2.910 -1.680 2.791) 4.369 14.772 ( 7.269 4.197 -3.858) 9.238 14.961 ( 4.474 2.583 -2.244) 5.632 15.102 ( 2.368 1.367 3.060) 4.104 15.342 ( 4.329 2.499 2.581) 5.625 15.452 ( 1.798 1.038 -12.210) 12.385 15.689 ( -4.689 -2.707 -8.452) 10.038 15.891 ( -6.524 -3.766 10.526) 12.944 16.028 ( -1.697 -0.980 13.618) 13.758 16.775 ( -1.222 -0.705 -3.978) 4.221 17.165 ( 0.010 0.006 -11.538) 11.538 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 0.000 -1.346 28.354) 28.386 2.079 ( 0.000 5.337 27.886) 28.392 2.593 ( 0.000 -9.354 1.153) 9.425 2.865 ( -0.000 4.092 5.604) 6.939 3.038 ( -0.000 -7.482 -17.478) 19.012 3.217 ( -0.000 1.295 -1.672) 2.115 3.310 ( 0.000 -2.472 1.595) 2.942 3.523 ( -0.000 8.878 -3.790) 9.653 3.563 ( 0.000 -5.322 -0.408) 5.338 3.630 ( -0.000 0.591 -1.293) 1.422 3.683 ( 0.000 11.568 33.199) 35.157 3.880 ( 0.000 1.205 2.358) 2.648 3.940 ( -0.000 -2.933 -12.267) 12.613 4.002 ( 0.000 -2.781 -3.817) 4.723 4.118 ( -0.000 3.023 -6.310) 6.996 4.292 ( 0.000 -2.552 4.133) 4.858 4.337 ( 0.000 -6.004 -2.967) 6.697 4.482 ( 0.000 -2.602 1.229) 2.878 4.766 ( 0.000 -2.037 -2.375) 3.128 4.826 ( 0.000 -0.397 6.157) 6.170 4.905 ( -0.000 1.282 0.175) 1.294 4.975 ( 0.000 -0.877 18.339) 18.360 5.068 ( -0.000 2.626 -3.962) 4.754 5.122 ( -0.000 3.064 -2.371) 3.874 5.139 ( -0.000 9.171 6.188) 11.063 5.243 ( -0.000 7.251 -8.472) 11.151 5.715 ( -0.000 -1.621 -6.998) 7.184 5.756 ( -0.000 0.375 -1.371) 1.421 5.790 ( 0.000 -2.127 -1.088) 2.389 5.803 ( -0.000 0.361 -2.124) 2.155 6.873 ( -0.000 0.404 -2.087) 2.126 7.255 ( -0.000 -2.158 -15.522) 15.671 7.367 ( -0.000 -3.199 -20.095) 20.349 7.440 ( -0.000 9.133 -6.391) 11.147 7.875 ( 0.000 -4.962 11.585) 12.603 8.072 ( 0.000 -13.071 0.692) 13.090 8.502 ( -0.000 10.000 -2.489) 10.305 8.842 ( 0.000 -2.006 3.490) 4.025 9.255 ( 0.000 -9.718 2.260) 9.978 9.578 ( -0.000 9.378 4.486) 10.396 9.752 ( 0.000 -6.167 -2.994) 6.856 9.914 ( -0.000 4.680 -1.853) 5.033 11.186 ( -0.000 -3.605 -7.169) 8.024 11.268 ( -0.000 4.108 -3.127) 5.163 11.365 ( 0.000 -6.722 9.315) 11.487 11.536 ( 0.000 -0.736 -0.421) 0.848 11.585 ( -0.000 4.894 5.349) 7.250 11.592 ( 0.000 1.995 4.228) 4.675 11.650 ( -0.000 -1.852 -8.357) 8.559 11.697 ( -0.000 0.977 0.970) 1.377 12.074 ( 0.000 1.261 6.779) 6.895 12.697 ( -0.000 -0.924 -6.994) 7.055 13.974 ( -0.000 3.711 3.321) 4.980 14.314 ( 0.000 -7.927 3.965) 8.863 14.457 ( -0.000 2.344 0.094) 2.346 14.621 ( 0.000 2.816 10.227) 10.607 14.650 ( -0.000 -2.743 -6.576) 7.125 14.775 ( 0.000 -6.736 -3.878) 7.772 14.973 ( -0.000 6.765 -6.235) 9.200 15.325 ( 0.000 -4.465 7.504) 8.732 15.470 ( 0.000 2.012 11.308) 11.485 15.998 ( -0.000 -3.375 -6.724) 7.524 16.068 ( 0.000 -15.992 6.860) 17.401 16.199 ( -0.000 3.094 -13.581) 13.929 16.652 ( -0.000 17.702 4.695) 18.314 16.693 ( 0.000 -0.061 5.878) 5.878 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -7.011 -8.085 11.974) 16.059 2.322 ( -2.862 -3.763 14.644) 15.388 2.504 ( -5.338 3.526 20.803) 21.764 2.600 ( -18.834 -5.771 -6.638) 20.786 3.100 ( 11.767 1.121 0.789) 11.847 3.288 ( 6.267 1.097 1.258) 6.485 3.354 ( 4.122 -1.222 -1.817) 4.667 3.469 ( 0.537 -6.853 -1.609) 7.060 3.522 ( 0.797 2.823 -6.709) 7.322 3.618 ( 1.432 -0.008 -5.051) 5.250 3.748 ( -3.417 -3.926 -6.568) 8.380 3.795 ( -1.012 0.457 -6.848) 6.937 3.943 ( -10.111 3.522 -2.536) 11.003 4.110 ( -3.143 -1.395 4.840) 5.937 4.145 ( 2.427 1.896 4.121) 5.145 4.257 ( 1.816 5.634 16.680) 17.699 4.379 ( 4.849 -2.765 1.854) 5.882 4.471 ( -4.182 -5.294 3.102) 7.425 4.637 ( -4.954 -1.886 -0.933) 5.382 4.895 ( -0.399 1.770 5.169) 5.478 4.931 ( 0.368 3.996 -2.890) 4.945 4.960 ( -2.605 2.131 -0.473) 3.398 5.147 ( 3.243 -0.251 1.496) 3.580 5.212 ( 6.416 5.404 -7.009) 10.931 5.300 ( 8.457 4.514 0.526) 9.601 5.337 ( 1.538 7.059 10.778) 12.975 5.651 ( -4.583 -1.299 -2.770) 5.511 5.673 ( 2.369 -0.255 -3.853) 4.530 5.737 ( -1.937 -0.147 -0.297) 1.966 5.976 ( 12.159 4.007 6.574) 14.391 6.847 ( 0.558 0.005 -3.232) 3.279 6.974 ( -4.036 -4.306 -19.359) 20.239 7.086 ( -1.658 -1.379 -15.298) 15.449 7.494 ( 4.862 9.806 -6.700) 12.833 7.885 ( -2.933 -9.342 0.229) 9.794 7.995 ( -3.490 -4.869 8.702) 10.565 8.577 ( 3.405 3.283 -0.320) 4.740 8.864 ( -1.824 1.920 2.202) 3.444 9.178 ( 0.225 -9.508 -0.443) 9.521 9.663 ( 0.418 -6.624 -2.774) 7.193 9.725 ( 2.141 7.404 4.057) 8.710 9.905 ( -3.329 4.540 -1.869) 5.931 11.062 ( 1.451 -5.786 -7.569) 9.637 11.247 ( -1.700 6.618 -6.097) 9.158 11.388 ( -0.816 -5.554 4.704) 7.324 11.484 ( -1.731 -2.438 -0.821) 3.100 11.509 ( -2.386 -1.440 -4.599) 5.377 11.654 ( 0.161 4.087 0.530) 4.124 11.705 ( 0.806 1.774 6.757) 7.032 11.811 ( 1.559 0.802 7.367) 7.573 12.146 ( -0.271 0.547 3.086) 3.146 12.612 ( 0.574 -0.218 -5.544) 5.578 14.040 ( -3.477 2.021 4.462) 6.007 14.303 ( -1.296 -3.901 2.707) 4.922 14.400 ( -3.962 -3.500 1.457) 5.484 14.604 ( -0.255 2.833 -0.521) 2.892 14.726 ( 5.711 -5.625 -3.175) 8.621 14.774 ( -0.940 2.781 7.795) 8.330 14.949 ( -1.161 6.156 -3.881) 7.369 15.321 ( -6.626 -5.298 7.547) 11.355 15.662 ( 2.392 -1.894 9.740) 10.207 15.756 ( -11.656 -4.832 5.689) 13.841 15.964 ( -0.591 -1.479 -12.372) 12.474 16.206 ( 10.179 -4.393 -7.448) 13.356 16.745 ( 0.756 0.926 1.856) 2.208 16.853 ( 3.038 11.566 3.236) 12.388 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -20.798 -12.789 3.396) 24.651 2.189 ( -22.582 -6.752 1.984) 23.653 2.584 ( 2.230 -2.404 14.970) 15.324 2.805 ( -3.468 6.913 21.336) 22.694 3.131 ( -4.662 -5.595 -3.612) 8.129 3.266 ( -3.614 -7.325 -10.230) 13.091 3.352 ( -2.637 -6.367 -6.185) 9.260 3.399 ( 9.324 -3.283 0.228) 9.888 3.499 ( 0.149 2.062 -2.463) 3.216 3.583 ( 0.136 3.074 1.236) 3.316 3.691 ( 1.328 2.625 -2.495) 3.857 3.733 ( 1.710 0.303 -1.550) 2.328 3.873 ( -0.217 4.961 3.273) 5.948 3.987 ( -8.863 -4.103 -1.263) 9.848 4.186 ( -2.350 -4.496 -1.869) 5.406 4.254 ( -8.254 -2.736 -2.017) 8.926 4.360 ( 0.229 0.301 2.462) 2.491 4.686 ( 2.794 -2.237 6.208) 7.165 4.702 ( 8.158 8.213 12.222) 16.834 4.893 ( -2.754 2.725 -3.571) 5.269 4.968 ( 2.937 1.814 2.834) 4.466 5.027 ( 0.147 5.117 6.760) 8.480 5.189 ( 5.200 -4.972 -4.953) 8.735 5.261 ( 5.543 2.270 -6.943) 9.169 5.394 ( -2.454 -1.102 -5.668) 6.274 5.446 ( 7.918 6.803 -0.340) 10.445 5.606 ( -1.131 6.922 2.805) 7.554 5.686 ( 5.510 0.322 -3.457) 6.513 5.810 ( 3.988 2.158 2.837) 5.349 6.280 ( 14.998 4.890 -1.366) 15.834 6.675 ( -5.460 -2.196 -8.630) 10.446 6.809 ( -0.880 -0.241 -0.601) 1.093 6.928 ( 0.334 -1.229 -5.083) 5.240 7.546 ( -0.210 5.686 -1.417) 5.864 7.736 ( -3.459 -5.540 -3.660) 7.487 8.071 ( 2.918 -0.836 6.929) 7.565 8.624 ( 2.370 -4.036 0.404) 4.698 8.853 ( -1.764 6.654 -6.270) 9.311 9.127 ( 1.426 -5.970 1.843) 6.408 9.587 ( 0.334 -6.956 -0.957) 7.030 9.805 ( -5.678 2.681 1.269) 6.406 9.904 ( 1.009 5.378 2.604) 6.060 10.949 ( 1.342 -5.901 -5.318) 8.056 11.178 ( -4.128 5.710 -5.506) 8.942 11.385 ( 2.599 -1.634 -2.345) 3.863 11.414 ( -2.815 -3.156 2.415) 4.870 11.477 ( -3.247 0.094 3.666) 4.898 11.688 ( -0.314 2.794 0.216) 2.820 11.804 ( 1.795 0.398 3.414) 3.878 11.876 ( -0.570 -0.344 2.431) 2.521 12.152 ( -1.683 -0.346 0.923) 1.950 12.571 ( 0.828 0.085 -3.962) 4.048 13.955 ( -11.757 -3.094 2.014) 12.323 14.308 ( -0.496 -0.750 4.460) 4.550 14.392 ( 0.279 -3.369 3.497) 4.863 14.618 ( -0.465 2.123 -1.167) 2.467 14.686 ( -5.032 -0.849 -0.885) 5.180 14.842 ( 3.241 -1.272 2.046) 4.038 14.971 ( -0.196 4.902 -0.869) 4.982 15.256 ( -5.506 -5.942 5.704) 9.907 15.584 ( -6.030 -3.280 0.553) 6.886 15.790 ( 0.990 -3.065 -3.664) 4.879 15.905 ( 0.465 0.248 9.022) 9.038 16.166 ( 2.171 -2.203 -7.100) 7.744 16.782 ( 1.944 1.468 -0.715) 2.539 17.005 ( 4.263 6.598 -0.332) 7.862 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -21.724 -11.198 10.947) 26.780 1.868 ( -25.181 -7.641 10.627) 28.379 2.681 ( 1.068 -5.843 3.471) 6.879 2.787 ( -27.492 -6.596 6.714) 29.059 2.936 ( -4.424 -5.148 -6.647) 9.500 3.144 ( 1.529 0.651 9.129) 9.279 3.251 ( 1.338 -4.174 2.129) 4.873 3.444 ( -0.149 0.433 -1.122) 1.211 3.551 ( 1.750 0.110 -0.318) 1.782 3.601 ( 1.330 5.796 -2.741) 6.548 3.688 ( -4.835 5.218 2.807) 7.647 3.800 ( -3.844 -1.126 -0.247) 4.013 3.898 ( 10.606 -1.248 2.118) 10.887 3.992 ( 2.227 2.487 4.122) 5.305 4.057 ( 0.172 -3.892 -5.665) 6.875 4.160 ( -2.405 -0.681 -0.207) 2.508 4.351 ( -2.059 -0.097 -2.264) 3.061 4.724 ( 1.306 -5.236 -2.626) 6.001 4.837 ( -4.447 -0.429 3.750) 5.833 4.975 ( 4.897 3.571 4.603) 7.610 5.029 ( -5.417 -3.176 -6.260) 8.867 5.096 ( 6.186 1.408 -4.395) 7.718 5.152 ( -2.529 -6.646 0.413) 7.123 5.203 ( 3.376 7.513 6.881) 10.733 5.422 ( 8.574 3.672 -3.086) 9.824 5.579 ( 2.506 4.101 -5.950) 7.649 5.704 ( 7.888 3.349 -2.159) 8.837 5.752 ( 3.880 5.964 -2.336) 7.488 5.823 ( 7.152 0.986 -11.686) 13.736 6.270 ( 2.905 0.848 -26.321) 26.494 6.631 ( -3.342 1.445 10.935) 11.526 6.908 ( 1.690 3.067 8.792) 9.464 7.005 ( 7.739 0.293 13.190) 15.296 7.561 ( -4.969 1.613 5.614) 7.669 7.634 ( 0.001 -2.183 -2.261) 3.143 8.226 ( 7.406 1.737 4.713) 8.949 8.530 ( -1.625 -7.140 -10.399) 12.719 8.818 ( 3.176 5.736 -6.803) 9.448 9.151 ( -1.503 0.569 3.691) 4.026 9.541 ( 1.302 -5.103 0.672) 5.309 9.719 ( -9.652 1.065 2.791) 10.103 10.004 ( 2.099 0.731 2.782) 3.561 10.881 ( -0.099 -1.689 -1.251) 2.104 11.115 ( -3.334 3.309 -1.036) 4.810 11.382 ( 2.532 0.765 -3.265) 4.202 11.408 ( -2.183 -3.687 5.787) 7.200 11.492 ( -1.618 0.824 4.110) 4.493 11.701 ( -0.271 1.501 -0.080) 1.527 11.809 ( -1.167 -3.095 -0.250) 3.317 11.899 ( 1.452 2.459 -1.802) 3.377 12.170 ( 0.917 -0.824 6.944) 7.052 12.492 ( -3.616 -0.504 -6.444) 7.406 13.772 ( -12.239 -3.502 3.698) 13.257 14.331 ( -3.457 -4.312 2.213) 5.953 14.381 ( -3.170 -1.769 3.037) 4.733 14.581 ( -4.255 -1.176 2.477) 5.062 14.627 ( -1.091 2.024 -0.810) 2.438 14.874 ( 1.944 -0.198 -2.790) 3.406 15.016 ( 2.840 2.930 1.926) 4.512 15.234 ( 1.294 -5.319 2.791) 6.145 15.442 ( -2.579 -0.783 -9.435) 9.812 15.765 ( -0.397 -3.421 -2.742) 4.402 15.989 ( 0.185 -3.010 8.233) 8.768 16.142 ( -3.877 3.858 6.147) 8.228 16.797 ( 0.546 0.579 -2.215) 2.354 17.075 ( 4.294 3.399 -5.489) 7.754 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -18.835 -9.248 18.602) 28.041 1.552 ( -26.128 -6.606 11.983) 29.494 2.573 ( -28.373 -2.495 33.200) 43.744 2.631 ( 2.511 -10.886 -6.151) 12.753 2.739 ( 2.568 -5.891 -4.968) 8.123 3.255 ( -1.834 0.151 0.550) 1.921 3.345 ( 1.440 2.349 10.314) 10.676 3.416 ( -2.972 5.422 -3.824) 7.270 3.502 ( -4.103 1.261 2.289) 4.864 3.636 ( -2.063 2.273 1.117) 3.266 3.730 ( 1.615 3.356 -0.081) 3.726 3.789 ( -0.602 0.121 -0.409) 0.738 3.971 ( 6.095 -2.355 -4.549) 7.962 4.039 ( 5.658 0.256 -0.358) 5.675 4.117 ( 3.146 -0.190 4.828) 5.765 4.207 ( 4.156 2.701 3.602) 6.127 4.286 ( -0.042 -0.270 -1.926) 1.946 4.595 ( 1.096 -7.588 -8.929) 11.769 4.787 ( -1.773 -2.910 -5.074) 6.112 4.858 ( -4.977 -5.636 -4.778) 8.909 4.933 ( -5.869 -0.293 -1.748) 6.131 5.033 ( -0.955 -2.412 0.166) 2.599 5.266 ( 0.854 1.244 2.994) 3.353 5.389 ( -1.219 -1.562 -11.481) 11.650 5.414 ( 2.998 4.476 7.054) 8.876 5.539 ( 2.262 2.308 -9.545) 10.077 5.727 ( 3.000 5.945 -6.286) 9.157 5.806 ( 1.166 -0.113 -13.119) 13.172 5.876 ( 1.371 5.043 -11.144) 12.309 5.922 ( 6.672 0.218 -8.297) 10.649 6.770 ( -2.042 1.905 11.963) 12.285 7.113 ( 4.828 2.830 12.720) 13.896 7.338 ( 12.429 2.098 7.332) 14.582 7.577 ( -6.175 1.155 8.418) 10.503 7.656 ( 2.564 -0.500 4.180) 4.929 8.240 ( -1.113 -5.945 -19.522) 20.438 8.430 ( 8.305 2.335 5.763) 10.375 8.848 ( 7.187 0.747 -7.933) 10.731 9.133 ( -9.420 4.315 3.399) 10.904 9.579 ( 3.105 -0.139 2.553) 4.022 9.637 ( -6.910 -0.537 4.854) 8.461 10.015 ( -0.895 -4.131 -0.073) 4.227 10.905 ( 0.445 3.287 3.862) 5.091 11.119 ( -1.165 0.706 4.142) 4.360 11.378 ( 0.073 0.007 -1.340) 1.342 11.420 ( -2.802 -2.852 6.067) 7.266 11.532 ( 0.451 1.912 0.298) 1.987 11.708 ( 0.169 -0.604 0.360) 0.723 11.759 ( -1.358 -1.144 -0.920) 2.000 11.899 ( 3.685 0.041 -6.205) 7.217 12.287 ( -7.902 0.144 -7.947) 11.208 12.415 ( 11.064 1.099 14.655) 18.395 13.691 ( -5.916 -0.847 11.195) 12.691 14.181 ( -7.956 -3.844 -2.544) 9.195 14.386 ( -4.189 -2.963 7.860) 9.387 14.514 ( -3.524 -5.034 0.427) 6.160 14.677 ( 3.964 4.176 -0.343) 5.767 14.884 ( 3.818 4.624 -4.891) 7.738 15.108 ( 3.322 -1.296 1.674) 3.939 15.258 ( 7.295 -6.307 -2.536) 9.971 15.309 ( -2.412 0.926 -3.056) 4.002 15.610 ( -2.804 -5.382 -7.502) 9.650 16.110 ( -3.085 3.248 10.748) 11.644 16.249 ( -1.987 4.919 11.948) 13.073 16.732 ( -2.831 -1.225 -5.288) 6.122 17.031 ( -0.049 0.090 -10.276) 10.277 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 0.000 -12.398 3.188) 12.801 2.547 ( 0.000 -2.931 18.139) 18.374 2.620 ( 0.000 -6.083 1.832) 6.353 2.934 ( 0.000 6.032 21.708) 22.530 2.974 ( -0.000 0.434 -0.029) 0.435 3.220 ( 0.000 -8.935 -1.663) 9.089 3.327 ( 0.000 0.650 2.593) 2.674 3.345 ( 0.000 -7.931 -14.797) 16.788 3.384 ( 0.000 -1.848 -1.836) 2.605 3.561 ( -0.000 2.021 -3.629) 4.154 3.737 ( -0.000 0.925 -3.103) 3.238 3.763 ( -0.000 5.689 0.569) 5.718 4.049 ( -0.000 1.281 -4.099) 4.295 4.121 ( 0.000 -7.730 1.418) 7.859 4.173 ( -0.000 3.985 3.193) 5.106 4.283 ( 0.000 -2.525 -3.330) 4.179 4.506 ( 0.000 -6.486 7.261) 9.736 4.549 ( -0.000 11.059 14.711) 18.404 4.615 ( 0.000 -3.178 -4.750) 5.715 4.919 ( -0.000 0.339 0.071) 0.346 4.952 ( -0.000 1.282 -0.543) 1.392 5.018 ( -0.000 8.159 -0.285) 8.164 5.133 ( -0.000 -3.088 -6.352) 7.063 5.151 ( -0.000 6.245 -0.178) 6.248 5.274 ( -0.000 8.142 1.908) 8.363 5.444 ( -0.000 5.079 0.056) 5.079 5.561 ( 0.000 -6.130 -7.588) 9.755 5.698 ( 0.000 0.761 5.282) 5.336 5.811 ( -0.000 1.369 -2.150) 2.548 5.924 ( -0.000 6.968 1.171) 7.066 6.767 ( -0.000 -1.970 -11.025) 11.199 6.824 ( 0.000 -0.537 0.296) 0.613 6.930 ( -0.000 -2.131 -7.085) 7.398 7.520 ( -0.000 13.457 -0.536) 13.467 7.799 ( 0.000 -7.910 -4.962) 9.338 8.069 ( 0.000 -9.136 8.740) 12.643 8.542 ( -0.000 4.711 -5.117) 6.955 8.855 ( -0.000 1.875 -10.896) 11.056 9.157 ( 0.000 -10.552 12.929) 16.689 9.579 ( 0.000 -6.036 -1.389) 6.194 9.814 ( -0.000 6.440 2.461) 6.894 9.953 ( -0.000 5.098 -0.956) 5.187 10.924 ( 0.000 -4.525 -4.782) 6.583 11.239 ( -0.000 6.164 -5.161) 8.039 11.331 ( -0.000 -2.600 -5.387) 5.982 11.496 ( 0.000 -0.633 1.546) 1.671 11.523 ( 0.000 -3.831 4.814) 6.153 11.695 ( -0.000 3.828 0.461) 3.855 11.780 ( 0.000 0.372 4.237) 4.253 11.878 ( 0.000 -1.329 4.307) 4.507 12.181 ( -0.000 0.522 0.896) 1.036 12.536 ( -0.000 1.491 -5.700) 5.891 14.168 ( 0.000 2.481 6.314) 6.784 14.327 ( 0.000 -3.397 3.261) 4.709 14.406 ( 0.000 -5.239 1.648) 5.492 14.569 ( 0.000 -5.791 -3.084) 6.561 14.654 ( -0.000 4.647 1.218) 4.804 14.895 ( -0.000 2.978 3.768) 4.803 14.962 ( -0.000 5.241 -2.386) 5.759 15.424 ( 0.000 -7.606 7.429) 10.633 15.678 ( 0.000 -4.234 0.823) 4.314 15.873 ( -0.000 2.282 -5.540) 5.992 15.892 ( 0.000 -14.940 0.880) 14.965 15.990 ( -0.000 3.649 3.908) 5.347 16.736 ( -0.000 1.394 -2.795) 3.124 16.951 ( -0.000 10.322 -0.096) 10.322 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -14.928 -10.189 8.708) 20.062 2.509 ( -15.657 -5.239 10.265) 19.441 2.651 ( 0.698 -9.483 3.218) 10.038 2.990 ( -0.810 -7.943 -12.552) 14.876 3.060 ( 2.338 -3.405 -3.334) 5.308 3.149 ( -0.116 -1.700 10.314) 10.454 3.271 ( 2.532 2.310 10.719) 11.253 3.377 ( 1.589 0.034 -1.206) 1.995 3.443 ( 9.153 -1.560 1.241) 9.367 3.552 ( 0.534 3.118 -1.144) 3.364 3.715 ( -2.024 0.704 1.239) 2.475 3.823 ( -5.180 5.181 4.017) 8.355 3.955 ( -3.291 1.118 0.733) 3.552 4.031 ( -3.910 -6.000 -0.455) 7.176 4.192 ( -1.676 0.823 -1.540) 2.420 4.274 ( -0.359 -0.989 -4.098) 4.231 4.413 ( -9.088 -1.271 0.046) 9.177 4.608 ( 5.525 -4.085 0.477) 6.888 4.805 ( 5.043 7.064 5.505) 10.278 4.896 ( -0.535 -3.008 -4.945) 5.812 4.964 ( 3.546 -3.066 -1.499) 4.921 5.007 ( -2.096 1.193 -0.381) 2.442 5.107 ( 5.545 7.009 -3.838) 9.727 5.266 ( -1.831 8.502 5.239) 10.153 5.327 ( 1.539 -1.165 -3.675) 4.151 5.406 ( -0.014 0.817 -2.121) 2.273 5.539 ( 7.554 2.451 -3.314) 8.606 5.685 ( -0.345 -1.346 -6.134) 6.289 5.749 ( -1.497 5.009 -5.329) 7.465 6.034 ( 9.605 3.514 -10.196) 14.441 6.726 ( -1.960 3.070 5.818) 6.864 6.858 ( 1.819 0.092 5.425) 5.723 6.919 ( -0.807 1.301 6.514) 6.692 7.644 ( -1.501 0.773 -2.814) 3.282 7.666 ( -0.762 5.687 0.812) 5.795 8.090 ( 1.131 -7.990 6.628) 10.443 8.540 ( 3.852 3.603 -5.775) 7.821 8.681 ( 0.865 -1.560 -15.951) 16.050 9.255 ( -3.253 -4.160 14.196) 15.146 9.521 ( 0.152 -5.237 -0.642) 5.279 9.881 ( 0.880 2.162 0.834) 2.479 9.968 ( -2.221 4.290 0.102) 4.832 10.878 ( 0.142 -1.269 1.129) 1.705 11.205 ( -2.608 2.969 -4.552) 6.028 11.283 ( 2.987 2.540 -3.890) 5.523 11.490 ( -1.879 -0.633 1.497) 2.484 11.548 ( -1.615 -2.429 4.605) 5.451 11.720 ( -0.904 1.476 0.721) 1.875 11.812 ( 0.638 -1.154 0.437) 1.389 11.885 ( 0.054 -2.994 0.355) 3.015 12.179 ( -0.715 -0.021 0.187) 0.739 12.503 ( 1.208 3.040 -4.884) 5.878 14.148 ( -11.566 -1.623 3.709) 12.254 14.330 ( 1.760 -5.097 -1.284) 5.543 14.387 ( -0.659 -3.148 6.151) 6.941 14.582 ( 6.154 -1.993 -0.039) 6.469 14.709 ( 0.570 4.133 0.623) 4.219 14.880 ( -4.200 0.009 -1.382) 4.421 14.991 ( 0.051 3.865 -0.869) 3.962 15.354 ( -7.749 -9.221 3.761) 12.618 15.612 ( -6.172 -2.088 -6.315) 9.073 15.711 ( 1.358 -6.530 -1.078) 6.756 15.912 ( 5.704 -2.567 2.350) 6.682 16.172 ( 1.022 2.250 12.118) 12.368 16.720 ( 3.070 2.146 -5.100) 6.328 17.007 ( 0.426 6.589 -3.476) 7.461 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -19.328 -7.470 13.371) 24.661 2.319 ( -24.371 -4.895 10.771) 27.091 2.537 ( 3.259 -16.306 -5.440) 17.495 2.646 ( 1.356 -13.278 -18.084) 22.476 3.126 ( -2.993 2.868 7.639) 8.691 3.289 ( 0.860 0.997 7.503) 7.618 3.371 ( 1.316 2.011 4.679) 5.260 3.479 ( -2.491 2.625 5.765) 6.807 3.511 ( 0.581 5.372 4.603) 7.098 3.600 ( 2.992 -1.083 -0.988) 3.332 3.739 ( 5.125 -2.036 -0.106) 5.515 3.831 ( -4.407 2.552 6.738) 8.446 3.914 ( -0.346 -5.095 -3.993) 6.483 4.019 ( -5.885 1.698 5.142) 7.997 4.095 ( -9.388 3.743 2.714) 10.465 4.157 ( -0.211 -0.130 -2.707) 2.718 4.332 ( -1.938 -1.419 -3.583) 4.313 4.583 ( 0.463 -5.084 -7.819) 9.338 4.709 ( 6.768 -11.428 -11.906) 17.837 4.884 ( 0.646 -2.515 -14.533) 14.763 5.000 ( 1.865 5.157 2.067) 5.861 5.101 ( 1.212 -0.470 11.158) 11.234 5.121 ( 2.116 0.227 -2.010) 2.927 5.355 ( -2.357 9.060 4.568) 10.416 5.389 ( 4.837 2.670 6.042) 8.187 5.443 ( 4.985 -0.620 -6.469) 8.190 5.618 ( 5.968 2.821 -4.006) 7.721 5.626 ( 3.440 1.478 -1.702) 4.112 5.733 ( 1.183 5.813 -4.790) 7.625 5.940 ( 2.331 0.278 -20.113) 20.249 6.855 ( -2.777 5.543 11.549) 13.108 6.992 ( 5.775 -0.867 5.691) 8.154 7.090 ( 1.283 6.574 13.491) 15.062 7.533 ( 1.889 0.734 -8.428) 8.669 7.778 ( -5.328 1.818 11.765) 13.042 8.156 ( 6.830 -4.593 1.460) 8.360 8.437 ( -6.582 -2.280 -7.552) 10.274 8.593 ( 9.408 5.070 -12.066) 16.119 9.333 ( -4.061 0.769 9.138) 10.029 9.481 ( 1.018 -3.864 -0.657) 4.049 9.880 ( -5.295 0.248 2.635) 5.920 9.973 ( 1.708 -0.992 -1.328) 2.380 10.923 ( -1.073 2.800 5.257) 6.052 11.138 ( -0.221 1.063 -4.319) 4.454 11.332 ( 1.706 4.379 0.406) 4.717 11.486 ( -0.248 0.498 0.716) 0.906 11.553 ( -2.381 -1.830 4.161) 5.131 11.707 ( -0.899 -1.709 -0.388) 1.970 11.793 ( -0.457 -1.735 -0.916) 2.014 11.852 ( 0.518 -2.826 -2.844) 4.043 12.210 ( 2.994 -1.011 4.868) 5.804 12.461 ( -2.401 3.849 -6.457) 7.891 13.994 ( -12.742 -2.151 5.374) 13.995 14.258 ( 2.131 -6.290 -6.446) 9.255 14.447 ( -0.423 -4.094 7.774) 8.797 14.645 ( -0.693 0.876 1.478) 1.852 14.719 ( -4.590 2.529 -0.821) 5.304 14.801 ( 1.812 -1.016 -3.202) 3.817 15.016 ( 0.838 0.758 1.835) 2.155 15.191 ( -4.512 -7.701 -2.407) 9.244 15.440 ( -6.736 -0.913 -1.417) 6.943 15.632 ( 1.974 -5.670 -8.225) 10.183 16.080 ( 4.694 0.187 11.915) 12.807 16.312 ( -2.205 4.378 6.721) 8.318 16.744 ( 4.057 0.307 -1.578) 4.363 16.982 ( 0.251 3.089 -7.731) 8.329 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -18.652 -5.479 17.578) 26.209 2.032 ( -23.286 -2.299 10.370) 25.594 2.313 ( 4.844 -15.184 -14.871) 21.798 2.468 ( 10.109 -15.616 -6.523) 19.713 3.228 ( -8.459 3.344 18.265) 20.405 3.346 ( -3.895 3.511 1.246) 5.390 3.480 ( -2.219 6.814 -2.471) 7.581 3.486 ( 0.413 1.256 6.618) 6.749 3.591 ( -4.732 3.512 -0.367) 5.904 3.648 ( 4.892 1.875 2.208) 5.685 3.758 ( 6.169 -5.836 -2.908) 8.977 3.853 ( -13.488 2.885 6.900) 15.423 3.872 ( 5.560 -2.808 -4.078) 7.445 3.935 ( -2.388 4.538 6.110) 7.977 4.125 ( 0.317 0.275 -2.729) 2.761 4.220 ( 1.964 -1.983 4.130) 4.984 4.248 ( 1.484 -1.295 -0.048) 1.971 4.411 ( 4.522 -6.806 -11.438) 14.057 4.585 ( 0.234 -5.987 -7.295) 9.440 4.670 ( 1.115 -6.500 -10.343) 12.266 5.039 ( -2.190 -0.757 2.148) 3.159 5.074 ( -2.676 -2.274 0.432) 3.538 5.263 ( 0.724 2.704 3.936) 4.830 5.394 ( 1.252 -0.201 -9.555) 9.639 5.438 ( -6.169 3.661 6.849) 9.918 5.577 ( 1.924 4.444 8.165) 9.493 5.633 ( 3.957 3.649 -6.259) 8.255 5.702 ( -2.547 2.594 -7.585) 8.411 5.729 ( 6.910 3.300 -6.235) 9.875 5.769 ( 5.511 1.981 -3.087) 6.620 6.966 ( -4.640 4.798 6.852) 9.565 7.143 ( 9.051 -2.317 1.843) 9.523 7.332 ( 1.946 8.830 8.566) 12.455 7.533 ( 9.647 1.367 -5.392) 11.135 7.833 ( -7.386 -0.899 11.190) 13.438 8.035 ( -4.613 -7.473 -13.635) 16.219 8.437 ( 4.048 3.977 8.140) 9.923 8.605 ( 7.404 0.911 -10.982) 13.276 9.356 ( -7.666 5.995 2.550) 10.060 9.507 ( 7.102 -1.579 0.699) 7.309 9.814 ( -8.406 -0.309 3.530) 9.122 9.951 ( 2.004 -6.228 -1.780) 6.781 11.008 ( -1.131 4.716 5.434) 7.284 11.123 ( 3.413 -0.444 -2.175) 4.071 11.405 ( -1.038 4.530 3.786) 5.995 11.504 ( 1.669 1.726 -1.125) 2.651 11.556 ( -2.823 -2.065 5.366) 6.406 11.667 ( 1.232 -2.870 -3.561) 4.737 11.753 ( -2.075 -2.716 -0.911) 3.537 11.779 ( 0.296 -2.155 -4.348) 4.862 12.325 ( -7.312 4.393 -6.824) 10.923 12.391 ( 9.646 -1.972 7.777) 12.547 13.922 ( -7.442 -0.398 10.240) 12.665 14.131 ( 0.582 -6.702 -7.410) 10.008 14.494 ( -1.432 -4.902 7.586) 9.145 14.527 ( -5.909 -2.666 -3.759) 7.494 14.730 ( -2.679 3.297 2.143) 4.758 14.812 ( 3.441 2.685 -3.086) 5.345 15.043 ( -0.110 -3.205 -1.221) 3.432 15.092 ( 4.964 -5.275 -0.871) 7.296 15.378 ( -3.617 0.581 4.089) 5.490 15.498 ( -0.145 -4.281 -6.993) 8.200 16.290 ( 0.316 4.268 9.285) 10.224 16.376 ( 2.296 5.109 -0.462) 5.620 16.756 ( -5.107 -0.279 2.341) 5.625 16.895 ( 2.100 -1.638 -8.207) 8.628 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 0.000 -8.730 6.921) 11.140 2.468 ( 0.000 -19.004 -7.047) 20.269 2.642 ( 0.000 -9.931 -6.621) 11.936 2.897 ( 0.000 -4.570 10.309) 11.276 3.031 ( -0.000 3.020 -0.737) 3.109 3.178 ( 0.000 -8.758 0.866) 8.801 3.228 ( -0.000 3.313 4.493) 5.583 3.381 ( -0.000 -0.004 -2.169) 2.169 3.549 ( -0.000 7.561 12.960) 15.004 3.615 ( 0.000 2.540 5.847) 6.374 3.761 ( 0.000 0.460 2.721) 2.760 3.880 ( 0.000 -4.323 -5.925) 7.334 3.983 ( -0.000 6.010 6.730) 9.022 4.114 ( -0.000 -1.846 -7.261) 7.492 4.156 ( -0.000 3.643 -5.879) 6.916 4.194 ( 0.000 -1.578 7.176) 7.347 4.501 ( 0.000 -8.691 -12.319) 15.076 4.518 ( 0.000 -8.058 3.949) 8.973 4.614 ( -0.000 -0.181 -10.203) 10.204 4.902 ( 0.000 -2.343 -2.682) 3.562 4.989 ( -0.000 6.798 5.651) 8.840 5.029 ( 0.000 -0.422 -0.677) 0.797 5.090 ( -0.000 8.590 -3.554) 9.296 5.195 ( 0.000 -1.411 -0.803) 1.624 5.386 ( 0.000 -1.365 -2.120) 2.521 5.461 ( -0.000 8.834 5.796) 10.566 5.483 ( -0.000 0.680 1.203) 1.382 5.564 ( -0.000 -0.373 -6.279) 6.290 5.737 ( -0.000 2.516 -5.673) 6.206 5.869 ( -0.000 3.210 -10.422) 10.905 6.888 ( 0.000 -0.154 3.302) 3.305 6.891 ( -0.000 8.164 10.255) 13.108 7.114 ( 0.000 5.246 14.872) 15.770 7.534 ( -0.000 2.559 -10.832) 11.130 7.835 ( 0.000 4.391 8.496) 9.563 8.079 ( 0.000 -12.458 7.085) 14.331 8.400 ( -0.000 10.479 -16.865) 19.856 8.556 ( -0.000 -1.263 -2.912) 3.174 9.379 ( 0.000 -8.440 7.069) 11.010 9.498 ( 0.000 0.015 2.396) 2.396 9.859 ( -0.000 -0.370 -2.761) 2.785 10.026 ( -0.000 2.668 0.878) 2.809 10.940 ( 0.000 2.780 6.258) 6.848 11.146 ( -0.000 0.829 -6.859) 6.909 11.305 ( -0.000 5.879 1.131) 5.987 11.467 ( -0.000 1.653 -5.286) 5.538 11.615 ( 0.000 -2.446 6.423) 6.873 11.756 ( 0.000 -1.732 2.916) 3.392 11.767 ( 0.000 -3.530 -2.847) 4.535 11.842 ( 0.000 -4.012 -1.578) 4.311 12.175 ( 0.000 -1.145 -0.118) 1.151 12.483 ( -0.000 6.185 -3.806) 7.262 14.210 ( 0.000 -6.409 -6.784) 9.333 14.298 ( 0.000 -3.425 3.989) 5.257 14.449 ( 0.000 -3.974 7.851) 8.799 14.505 ( -0.000 0.877 1.594) 1.820 14.733 ( -0.000 1.326 -0.269) 1.353 14.842 ( -0.000 -1.646 -7.424) 7.604 15.045 ( -0.000 3.644 2.963) 4.697 15.386 ( 0.000 -11.368 2.565) 11.654 15.476 ( -0.000 -0.543 -12.222) 12.234 15.699 ( 0.000 -5.759 -0.515) 5.782 15.894 ( 0.000 1.024 8.729) 8.788 16.369 ( 0.000 0.323 15.713) 15.716 16.622 ( -0.000 3.108 -9.170) 9.682 16.998 ( -0.000 4.225 -5.371) 6.834 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 0.355 -19.201 -10.361) 21.821 2.245 ( 4.495 -17.724 -11.594) 21.651 2.429 ( -14.502 -5.741 6.432) 16.871 2.731 ( -21.407 -2.838 2.888) 21.787 3.196 ( 8.361 4.008 8.003) 12.248 3.276 ( 8.782 -3.908 1.221) 9.690 3.325 ( 3.126 1.494 -1.378) 3.728 3.438 ( 7.327 1.033 4.196) 8.506 3.616 ( -3.520 3.177 -2.977) 5.599 3.709 ( -0.731 -1.421 -4.020) 4.326 3.762 ( -4.444 2.728 8.364) 9.856 3.829 ( -0.547 0.338 3.438) 3.498 3.993 ( 1.337 -1.190 -9.617) 9.782 4.023 ( -5.230 -2.273 -6.782) 8.861 4.136 ( -0.498 0.372 4.191) 4.237 4.164 ( 5.478 -10.058 -8.591) 14.317 4.299 ( 1.891 1.390 -2.431) 3.379 4.475 ( -11.920 1.147 5.037) 12.992 4.549 ( 1.358 -3.701 -0.069) 3.943 4.777 ( -6.808 -2.549 -1.948) 7.526 5.056 ( -0.241 1.404 1.833) 2.322 5.084 ( -0.426 2.348 -2.307) 3.319 5.162 ( 7.746 0.743 5.931) 9.784 5.289 ( 3.134 -0.827 3.972) 5.127 5.411 ( 5.031 3.446 6.002) 8.557 5.485 ( 4.302 -3.846 -5.940) 8.281 5.568 ( 1.113 3.397 2.107) 4.149 5.586 ( 0.687 8.049 0.713) 8.110 5.682 ( 0.202 2.481 -5.040) 5.621 5.783 ( -1.633 3.187 -5.023) 6.169 6.938 ( 4.005 -0.388 -0.364) 4.040 7.090 ( -2.131 10.590 8.750) 13.902 7.290 ( 0.323 3.526 3.369) 4.888 7.462 ( -2.693 10.054 -2.802) 10.780 7.907 ( 4.405 -6.984 0.052) 8.257 8.042 ( -2.080 -10.211 5.181) 11.638 8.399 ( 4.122 11.904 -5.413) 13.711 8.528 ( -3.911 4.581 0.957) 6.099 9.345 ( 2.783 -8.066 -0.802) 8.570 9.529 ( -3.581 2.667 2.641) 5.188 9.835 ( 3.982 -3.977 -2.736) 6.258 10.023 ( -4.130 0.633 0.965) 4.289 11.008 ( 1.845 1.649 -2.707) 3.668 11.113 ( -3.550 4.335 2.278) 6.048 11.346 ( 4.464 1.205 -2.768) 5.389 11.460 ( -0.026 5.801 -0.903) 5.871 11.650 ( -0.973 -2.446 1.057) 2.837 11.678 ( -3.119 -3.191 1.165) 4.612 11.775 ( 0.922 -3.813 0.925) 4.031 11.792 ( -0.439 -3.223 -0.443) 3.283 12.195 ( 3.275 -3.182 4.151) 6.171 12.477 ( -2.433 7.934 -5.272) 9.832 14.065 ( 1.853 -6.266 -9.625) 11.633 14.210 ( -9.376 -4.199 4.322) 11.145 14.500 ( -0.532 -4.516 6.391) 7.843 14.636 ( 5.440 2.750 2.623) 6.636 14.699 ( -0.941 -3.869 -7.704) 8.672 14.734 ( 2.116 -0.771 -1.350) 2.626 15.092 ( -3.592 2.191 3.670) 5.583 15.205 ( -8.210 -3.498 -3.200) 9.480 15.421 ( 5.242 -3.889 -5.989) 8.859 15.571 ( -9.069 -3.066 1.200) 9.648 16.110 ( 9.433 0.980 8.639) 12.829 16.439 ( -5.285 3.276 -2.385) 6.660 16.652 ( 8.160 -1.531 4.274) 9.337 16.937 ( -2.362 1.910 -5.371) 6.170 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 -17.846 -19.947) 26.765 1.855 ( 0.000 -25.822 -10.231) 27.775 2.650 ( 0.000 -3.894 11.568) 12.206 2.834 ( -0.000 -3.266 -6.957) 7.686 3.091 ( -0.000 -11.654 -26.600) 29.041 3.227 ( 0.000 -0.293 5.491) 5.499 3.277 ( 0.000 0.816 10.582) 10.613 3.409 ( 0.000 -3.007 -4.617) 5.510 3.536 ( -0.000 -0.800 -11.456) 11.484 3.664 ( 0.000 -7.012 0.450) 7.026 3.686 ( -0.000 3.620 -2.498) 4.398 3.833 ( -0.000 -1.858 -7.828) 8.046 3.943 ( 0.000 0.432 3.703) 3.728 3.985 ( -0.000 4.947 5.621) 7.488 4.138 ( -0.000 2.567 1.750) 3.107 4.234 ( -0.000 4.697 -9.291) 10.411 4.261 ( -0.000 2.943 2.165) 3.654 4.581 ( 0.000 -3.367 12.034) 12.496 4.656 ( 0.000 -1.762 7.666) 7.866 4.816 ( 0.000 -3.732 5.870) 6.956 5.070 ( 0.000 -0.988 -1.231) 1.578 5.090 ( 0.000 -5.118 -4.297) 6.682 5.214 ( -0.000 3.500 4.952) 6.064 5.316 ( 0.000 -2.306 8.688) 8.988 5.338 ( 0.000 -0.705 2.787) 2.874 5.499 ( -0.000 8.581 -1.144) 8.657 5.528 ( -0.000 0.062 -1.495) 1.496 5.652 ( 0.000 1.134 8.912) 8.984 5.751 ( -0.000 6.721 3.698) 7.671 5.833 ( -0.000 5.066 3.275) 6.033 6.866 ( -0.000 -0.289 -6.106) 6.112 7.222 ( -0.000 5.807 -11.387) 12.782 7.295 ( -0.000 13.018 1.582) 13.114 7.636 ( -0.000 9.502 3.523) 10.134 7.706 ( 0.000 -7.710 -9.544) 12.270 8.095 ( 0.000 -11.057 15.503) 19.042 8.429 ( -0.000 10.960 -4.440) 11.825 8.689 ( -0.000 8.963 8.864) 12.606 9.204 ( 0.000 -8.741 -5.132) 10.137 9.599 ( -0.000 2.252 0.437) 2.294 9.711 ( 0.000 -5.472 -4.738) 7.238 10.060 ( 0.000 -1.291 0.290) 1.323 10.931 ( -0.000 1.859 -6.175) 6.449 11.201 ( -0.000 -0.371 -8.123) 8.132 11.289 ( -0.000 4.550 7.683) 8.929 11.492 ( -0.000 1.362 -2.196) 2.584 11.570 ( 0.000 -3.278 -4.630) 5.673 11.723 ( 0.000 -1.353 -0.905) 1.628 11.778 ( 0.000 -4.395 1.567) 4.666 11.800 ( 0.000 2.618 6.950) 7.426 12.201 ( 0.000 -6.419 8.179) 10.397 12.500 ( -0.000 10.835 -8.218) 13.599 13.867 ( -0.000 -5.054 -11.753) 12.794 14.242 ( 0.000 -10.152 1.817) 10.313 14.549 ( 0.000 -5.495 -9.034) 10.574 14.597 ( -0.000 4.463 1.289) 4.645 14.607 ( 0.000 -4.662 1.161) 4.805 14.724 ( -0.000 3.137 5.762) 6.561 15.201 ( 0.000 1.570 4.951) 5.194 15.209 ( -0.000 2.118 -9.021) 9.266 15.303 ( 0.000 -2.939 3.089) 4.264 15.649 ( 0.000 -2.590 1.140) 2.829 16.094 ( 0.000 -1.624 3.170) 3.562 16.382 ( -0.000 2.581 -13.851) 14.089 16.670 ( 0.000 -3.655 8.757) 9.489 16.945 ( 0.000 0.790 2.469) 2.593 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 0.000 -0.000 26.872) 26.872 2.367 ( 0.000 -0.000 26.872) 26.872 2.829 ( 0.000 -0.000 6.118) 6.118 2.829 ( 0.000 -0.000 6.118) 6.118 2.912 ( -0.000 0.000 -14.300) 14.300 3.155 ( -0.000 0.000 -1.695) 1.695 3.363 ( 0.000 -0.000 -1.153) 1.153 3.363 ( -0.000 0.000 -1.153) 1.153 3.603 ( -0.000 0.000 -1.721) 1.721 3.603 ( -0.000 0.000 -1.721) 1.721 3.846 ( -0.000 0.000 -9.048) 9.048 3.919 ( -0.000 0.000 -9.711) 9.711 3.919 ( -0.000 0.000 -9.711) 9.711 3.930 ( 0.000 -0.000 15.711) 15.711 4.039 ( 0.000 -0.000 20.114) 20.114 4.419 ( 0.000 -0.000 -1.682) 1.682 4.419 ( 0.000 0.000 -1.682) 1.682 4.454 ( 0.000 -0.000 10.227) 10.227 4.820 ( 0.000 -0.000 0.678) 0.678 4.820 ( -0.000 0.000 0.678) 0.678 4.987 ( -0.000 0.000 -5.232) 5.232 4.987 ( -0.000 0.000 -5.232) 5.232 5.057 ( 0.000 -0.000 2.324) 2.324 5.057 ( -0.000 0.000 2.324) 2.324 5.060 ( -0.000 0.000 -6.031) 6.031 5.253 ( 0.000 -0.000 17.574) 17.574 5.624 ( -0.000 0.000 -3.743) 3.743 5.743 ( -0.000 0.000 -0.569) 0.569 5.777 ( -0.000 0.000 -2.438) 2.438 5.777 ( -0.000 0.000 -2.438) 2.438 6.845 ( -0.000 0.000 -1.658) 1.658 7.101 ( -0.000 0.000 -22.194) 22.194 7.188 ( -0.000 0.000 -10.079) 10.079 7.188 ( -0.000 0.000 -10.079) 10.079 8.082 ( 0.000 -0.000 12.234) 12.234 8.271 ( 0.000 -0.000 -3.430) 3.430 8.271 ( -0.000 0.000 -3.430) 3.430 8.876 ( 0.000 -0.000 0.170) 0.170 9.467 ( 0.000 -0.000 3.993) 3.993 9.467 ( -0.000 0.000 3.993) 3.993 9.804 ( 0.000 0.000 -2.892) 2.892 9.804 ( 0.000 0.000 -2.892) 2.892 11.144 ( -0.000 0.000 -6.440) 6.440 11.144 ( -0.000 0.000 -6.440) 6.440 11.510 ( -0.000 0.000 -4.685) 4.685 11.510 ( -0.000 0.000 -4.685) 4.685 11.583 ( 0.000 -0.000 3.295) 3.295 11.583 ( 0.000 -0.000 3.295) 3.295 11.718 ( 0.000 -0.000 8.896) 8.896 11.718 ( 0.000 -0.000 8.896) 8.896 12.140 ( 0.000 -0.000 4.351) 4.351 12.600 ( -0.000 0.000 -8.435) 8.435 14.018 ( 0.000 -0.000 7.773) 7.773 14.431 ( 0.000 -0.000 1.710) 1.710 14.431 ( 0.000 -0.000 1.710) 1.710 14.624 ( -0.000 0.000 -1.875) 1.875 14.727 ( 0.000 -0.000 9.952) 9.952 14.805 ( -0.000 0.000 -4.905) 4.905 14.805 ( -0.000 0.000 -4.905) 4.905 15.546 ( 0.000 -0.000 11.951) 11.951 15.546 ( 0.000 -0.000 11.951) 11.951 15.916 ( -0.000 0.000 -10.757) 10.757 16.029 ( -0.000 0.000 -11.369) 11.369 16.419 ( 0.000 -0.000 4.895) 4.895 16.419 ( -0.000 0.000 4.895) 4.895 16.729 ( 0.000 -0.000 0.297) 0.297 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -14.510 -8.377 6.087) 17.826 2.637 ( -4.786 -2.763 14.646) 15.654 2.673 ( -9.650 -5.571 6.409) 12.855 2.770 ( -4.188 -2.418 22.903) 23.408 3.098 ( 8.715 5.032 2.910) 10.476 3.213 ( 5.500 3.176 -0.096) 6.352 3.373 ( -0.020 -0.011 -2.489) 2.489 3.399 ( 4.883 2.819 0.006) 5.639 3.549 ( -3.583 -2.069 -0.962) 4.248 3.574 ( 1.119 0.646 -3.871) 4.081 3.665 ( -2.544 -1.469 -8.968) 9.437 3.784 ( -1.485 -0.857 -5.380) 5.647 3.824 ( -2.981 -1.721 -2.929) 4.520 4.123 ( 6.590 3.805 2.868) 8.132 4.244 ( -9.184 -5.302 0.639) 10.623 4.373 ( 4.508 2.602 14.992) 15.870 4.423 ( 1.909 1.102 -0.931) 2.393 4.590 ( -8.818 -5.091 2.516) 10.488 4.679 ( -0.742 -0.429 1.830) 2.021 4.849 ( 0.096 0.055 0.146) 0.183 4.901 ( -0.070 -0.040 0.060) 0.101 4.990 ( -1.761 -1.017 2.477) 3.204 5.053 ( 5.829 3.365 -4.748) 8.237 5.116 ( 9.704 5.603 -1.490) 11.304 5.163 ( 4.403 2.542 -2.529) 5.679 5.371 ( 2.025 1.169 -1.087) 2.578 5.649 ( -4.807 -2.775 -2.932) 6.277 5.661 ( -1.061 -0.613 -0.560) 1.347 5.719 ( 1.966 1.135 0.722) 2.382 5.906 ( 11.927 6.886 -2.350) 13.971 6.818 ( -3.678 -2.123 -14.079) 14.706 6.830 ( -0.669 -0.386 0.124) 0.782 6.981 ( -3.587 -2.071 -5.394) 6.801 7.277 ( 9.972 5.758 -3.058) 11.914 7.993 ( -9.642 -5.567 -7.574) 13.466 8.167 ( -4.401 -2.541 9.289) 10.588 8.429 ( 11.401 6.582 -6.962) 14.892 8.848 ( -1.812 -1.046 -2.348) 3.145 9.358 ( -8.503 -4.909 5.397) 11.203 9.676 ( 7.070 4.082 5.176) 9.666 9.714 ( -2.291 -1.323 -1.724) 3.158 9.821 ( 0.951 0.549 -1.885) 2.182 11.042 ( -0.567 -0.327 -6.673) 6.705 11.100 ( 0.728 0.421 -4.137) 4.222 11.394 ( -1.192 -0.688 -7.241) 7.370 11.471 ( 1.017 0.587 -3.893) 4.066 11.590 ( -4.317 -2.492 5.971) 7.779 11.647 ( 0.257 0.148 4.213) 4.224 11.782 ( -0.796 -0.459 6.608) 6.672 11.876 ( 1.751 1.011 5.745) 6.090 12.170 ( -0.256 -0.148 0.885) 0.933 12.514 ( 2.028 1.171 -7.738) 8.085 14.122 ( -2.025 -1.169 8.790) 9.096 14.393 ( -4.395 -2.537 3.185) 5.991 14.470 ( -0.698 -0.403 2.844) 2.956 14.586 ( -2.199 -1.269 0.456) 2.579 14.780 ( 0.563 0.325 -3.810) 3.865 14.780 ( 3.088 1.783 -0.487) 3.599 14.844 ( 1.707 0.986 4.465) 4.881 15.532 ( -9.749 -5.629 9.943) 15.020 15.809 ( -1.046 -0.604 -2.451) 2.732 15.826 ( 5.019 2.898 14.416) 15.538 15.835 ( -5.337 -3.081 -10.856) 12.483 16.253 ( -6.013 -3.472 -1.757) 7.162 16.702 ( 10.639 6.143 1.288) 12.353 16.716 ( 2.111 1.219 -4.304) 4.946 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -20.450 -11.807 7.231) 24.696 2.434 ( -18.421 -10.635 12.529) 24.686 2.806 ( -3.350 -1.934 10.717) 11.393 3.000 ( -1.568 -0.905 15.567) 15.672 3.169 ( -2.266 -1.308 -2.493) 3.614 3.229 ( -1.732 -1.000 -5.804) 6.139 3.377 ( 4.102 2.368 2.134) 5.195 3.383 ( -2.730 -1.576 -2.781) 4.203 3.488 ( -0.549 -0.317 -7.822) 7.847 3.547 ( -1.546 -0.893 -0.754) 1.938 3.623 ( 1.109 0.640 6.431) 6.558 3.792 ( 3.643 2.103 5.800) 7.165 3.803 ( 3.364 1.942 0.326) 3.898 4.087 ( -10.065 -5.811 2.101) 11.810 4.204 ( 0.933 0.539 -2.908) 3.101 4.264 ( -12.197 -7.042 -6.881) 15.675 4.354 ( 0.012 0.007 -3.164) 3.164 4.712 ( 8.577 4.952 8.548) 13.083 4.829 ( -1.065 -0.615 -1.022) 1.600 4.836 ( 3.104 1.792 7.711) 8.503 4.958 ( 2.981 1.721 3.895) 5.198 5.026 ( 1.975 1.140 1.541) 2.753 5.127 ( 2.403 1.388 -4.803) 5.547 5.163 ( 6.053 3.495 -6.590) 9.606 5.306 ( 9.525 5.499 -0.847) 11.031 5.338 ( -0.830 -0.479 -4.571) 4.671 5.557 ( -0.148 -0.085 -0.495) 0.523 5.608 ( 3.909 2.257 -5.593) 7.187 5.738 ( 1.099 0.634 -9.909) 9.989 6.064 ( 11.429 6.599 -13.460) 18.851 6.681 ( -2.801 -1.617 4.087) 5.212 6.854 ( 0.408 0.236 6.699) 6.716 6.937 ( 0.161 0.093 3.322) 3.327 7.465 ( 7.110 4.105 5.090) 9.659 7.734 ( -4.986 -2.878 -9.571) 11.169 8.183 ( -2.327 -1.343 5.330) 5.969 8.539 ( 10.494 6.059 -9.138) 15.177 8.725 ( -4.730 -2.731 -7.819) 9.538 9.283 ( -7.625 -4.402 8.074) 11.946 9.664 ( -1.896 -1.095 -0.541) 2.255 9.787 ( -2.192 -1.266 0.465) 2.573 9.881 ( 5.928 3.422 5.075) 8.521 10.949 ( -1.485 -0.857 -4.724) 5.026 11.082 ( 0.291 0.168 0.081) 0.345 11.310 ( 1.841 1.063 -6.560) 6.896 11.455 ( 1.182 0.683 -2.347) 2.716 11.577 ( -4.917 -2.839 6.699) 8.781 11.694 ( -0.707 -0.408 3.994) 4.077 11.832 ( 0.244 0.141 1.719) 1.742 11.913 ( -1.852 -1.069 1.031) 2.374 12.172 ( -0.014 -0.008 1.342) 1.342 12.477 ( 2.936 1.695 -7.489) 8.220 14.077 ( -10.375 -5.990 4.667) 12.857 14.414 ( -1.413 -0.816 8.754) 8.905 14.481 ( -1.882 -1.087 2.314) 3.174 14.569 ( 0.454 0.262 -0.901) 1.043 14.704 ( -3.076 -1.776 -2.365) 4.267 14.876 ( 0.744 0.430 -3.773) 3.870 14.896 ( 3.938 2.273 5.560) 7.182 15.427 ( -9.562 -5.521 4.448) 11.903 15.582 ( -7.419 -4.284 -7.414) 11.330 15.826 ( -0.486 -0.280 4.451) 4.486 16.059 ( 0.837 0.483 11.836) 11.876 16.128 ( -2.454 -1.417 -3.238) 4.302 16.716 ( 4.326 2.498 -4.455) 6.693 16.871 ( 7.923 4.574 -3.916) 9.951 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -19.659 -11.350 13.342) 26.331 2.197 ( -22.849 -13.192 11.181) 28.655 2.824 ( -3.642 -2.103 5.336) 6.794 2.899 ( -5.168 -2.984 -12.525) 13.874 3.042 ( -11.327 -6.540 11.332) 17.306 3.297 ( -0.176 -0.102 11.106) 11.108 3.308 ( -1.820 -1.051 -2.291) 3.108 3.426 ( 0.640 0.369 -3.927) 3.996 3.441 ( -0.374 -0.216 0.729) 0.847 3.564 ( 3.702 2.137 3.288) 5.393 3.722 ( -1.321 -0.763 8.571) 8.706 3.865 ( -12.617 -7.284 2.753) 14.826 3.919 ( 6.482 3.743 -0.215) 7.488 3.992 ( 5.129 2.961 5.334) 7.970 4.051 ( -2.235 -1.291 -2.609) 3.670 4.145 ( -0.942 -0.544 -3.280) 3.456 4.304 ( -0.016 -0.009 -5.238) 5.238 4.738 ( -2.713 -1.566 -4.390) 5.393 4.850 ( -2.839 -1.639 -10.956) 11.436 4.971 ( 7.314 4.223 0.890) 8.492 4.986 ( -0.930 -0.537 -8.273) 8.343 5.028 ( 0.820 0.473 6.586) 6.654 5.166 ( 1.865 1.077 6.732) 7.068 5.257 ( 9.120 5.266 -5.429) 11.848 5.330 ( 1.105 0.638 6.627) 6.749 5.451 ( 5.650 3.262 -3.745) 7.522 5.548 ( -1.101 -0.635 -13.118) 13.180 5.638 ( 6.876 3.970 -0.500) 7.955 5.669 ( 7.509 4.336 -5.083) 10.051 5.969 ( 1.475 0.852 -19.973) 20.046 6.763 ( -0.543 -0.313 10.578) 10.597 7.002 ( 1.856 1.071 11.743) 11.937 7.076 ( 7.715 4.454 5.343) 10.387 7.593 ( 2.174 1.255 -7.316) 7.734 7.644 ( -0.372 -0.215 11.261) 11.269 8.244 ( 4.518 2.608 2.304) 5.703 8.463 ( -8.173 -4.719 -13.506) 16.477 8.623 ( 9.757 5.633 -8.869) 14.338 9.254 ( -6.337 -3.659 8.058) 10.885 9.616 ( -2.080 -1.201 -0.632) 2.484 9.744 ( -3.761 -2.172 2.761) 5.147 10.028 ( 3.140 1.813 2.843) 4.608 10.887 ( -1.322 -0.764 0.471) 1.598 11.118 ( 0.062 0.036 5.025) 5.025 11.294 ( 4.351 2.512 -6.561) 8.263 11.459 ( 1.520 0.878 -1.056) 2.049 11.569 ( -3.916 -2.261 5.885) 7.421 11.719 ( -1.500 -0.866 3.512) 3.916 11.832 ( 0.838 0.484 -2.994) 3.147 11.860 ( -3.242 -1.872 -0.626) 3.795 12.253 ( 3.849 2.222 7.277) 8.527 12.394 ( -1.129 -0.652 -9.758) 9.845 13.921 ( -10.920 -6.305 6.211) 14.056 14.416 ( -5.997 -3.463 -1.357) 7.057 14.499 ( -2.077 -1.199 9.269) 9.574 14.571 ( 1.117 0.645 -1.290) 1.824 14.649 ( -2.470 -1.426 3.000) 4.139 14.792 ( -0.411 -0.237 -8.276) 8.289 15.053 ( 3.135 1.810 7.949) 8.734 15.288 ( -2.708 -1.564 -6.304) 7.037 15.398 ( -6.566 -3.791 0.136) 7.583 15.780 ( -4.297 -2.481 -4.660) 6.807 16.136 ( -2.040 -1.178 3.143) 3.928 16.172 ( 1.835 1.059 10.927) 11.130 16.754 ( 1.733 1.000 -1.992) 2.824 16.929 ( 6.084 3.512 -7.143) 10.019 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 0.000 -13.455 7.725) 15.515 2.810 ( 0.000 -6.643 10.788) 12.670 2.840 ( 0.000 -4.611 13.510) 14.275 3.006 ( 0.000 -2.844 2.604) 3.856 3.079 ( 0.000 3.983 10.860) 11.568 3.242 ( -0.000 6.059 -0.978) 6.138 3.330 ( 0.000 -3.574 2.463) 4.341 3.378 ( 0.000 -7.629 0.951) 7.688 3.487 ( -0.000 1.445 -2.589) 2.965 3.512 ( 0.000 -8.930 -1.170) 9.006 3.658 ( -0.000 6.223 -1.976) 6.529 3.685 ( 0.000 0.443 1.111) 1.196 3.904 ( -0.000 7.918 -3.717) 8.748 4.109 ( -0.000 4.721 -1.729) 5.028 4.278 ( 0.000 -5.177 -0.963) 5.265 4.303 ( 0.000 -4.680 -6.251) 7.809 4.549 ( 0.000 3.503 8.735) 9.411 4.661 ( 0.000 -6.303 -0.032) 6.303 4.701 ( 0.000 -3.839 7.904) 8.787 4.861 ( -0.000 2.502 -1.902) 3.143 4.937 ( -0.000 -0.211 -0.941) 0.964 4.944 ( -0.000 2.297 3.974) 4.590 5.060 ( -0.000 7.399 2.703) 7.878 5.077 ( -0.000 -1.363 -6.929) 7.062 5.127 ( -0.000 9.445 0.377) 9.453 5.326 ( -0.000 4.116 -4.812) 6.332 5.536 ( -0.000 -4.203 -10.492) 11.303 5.719 ( -0.000 0.083 -2.388) 2.390 5.731 ( -0.000 2.083 -4.632) 5.079 5.734 ( -0.000 7.945 -9.777) 12.598 6.733 ( 0.000 -1.732 0.288) 1.756 6.852 ( 0.000 -0.139 2.596) 2.599 6.967 ( 0.000 -5.235 4.365) 6.816 7.308 ( -0.000 14.027 5.424) 15.039 7.856 ( 0.000 -10.464 -12.382) 16.211 8.249 ( -0.000 11.771 -14.976) 19.049 8.317 ( 0.000 -5.777 9.673) 11.267 8.803 ( 0.000 -3.829 -4.794) 6.135 9.454 ( 0.000 -8.024 9.219) 12.222 9.668 ( 0.000 -5.792 -0.805) 5.848 9.732 ( -0.000 7.276 3.763) 8.192 9.844 ( -0.000 6.004 -0.669) 6.042 10.955 ( 0.000 -4.206 -2.121) 4.711 11.096 ( -0.000 5.268 -1.846) 5.582 11.288 ( -0.000 -3.002 -7.511) 8.089 11.422 ( -0.000 4.622 -5.897) 7.492 11.667 ( 0.000 -3.725 5.784) 6.880 11.713 ( 0.000 0.008 5.522) 5.522 11.846 ( 0.000 -2.065 3.388) 3.968 11.925 ( 0.000 0.625 2.108) 2.199 12.174 ( -0.000 0.447 -0.465) 0.645 12.411 ( -0.000 2.390 -7.657) 8.021 14.261 ( 0.000 -0.876 9.672) 9.712 14.430 ( 0.000 -4.182 2.720) 4.989 14.520 ( 0.000 -0.300 4.339) 4.350 14.624 ( 0.000 -5.479 -3.707) 6.615 14.634 ( 0.000 -2.104 2.094) 2.968 14.852 ( -0.000 7.155 2.704) 7.649 14.869 ( -0.000 1.877 -1.926) 2.689 15.693 ( -0.000 -1.976 -12.973) 13.123 15.697 ( 0.000 -10.904 10.816) 15.358 15.790 ( 0.000 -0.513 4.599) 4.627 16.033 ( -0.000 7.940 14.183) 16.254 16.173 ( 0.000 -17.471 -1.558) 17.540 16.630 ( -0.000 2.256 -8.717) 9.005 16.718 ( -0.000 14.600 -2.744) 14.855 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -14.917 -11.418 9.573) 21.084 2.798 ( -14.723 -8.634 14.512) 22.404 2.890 ( -1.210 -10.290 4.886) 11.455 2.981 ( -3.659 -8.869 -11.192) 14.742 3.079 ( 6.218 -2.099 0.370) 6.573 3.270 ( 3.324 0.468 -2.160) 3.992 3.352 ( -1.346 -4.880 4.825) 6.993 3.394 ( -0.480 2.911 2.083) 3.612 3.491 ( 2.557 -1.966 6.711) 7.446 3.543 ( 3.299 0.322 5.208) 6.174 3.731 ( -2.374 2.249 1.245) 3.499 3.757 ( 0.295 7.288 5.283) 9.006 3.905 ( -0.486 4.753 3.969) 6.211 4.103 ( -1.934 -3.967 -7.233) 8.474 4.125 ( 1.476 0.586 -6.745) 6.929 4.279 ( 2.528 1.226 -5.177) 5.890 4.416 ( -16.631 -6.360 3.092) 18.072 4.732 ( 2.718 -1.301 2.931) 4.204 4.774 ( 3.856 -1.998 4.264) 6.087 4.880 ( -1.167 0.775 -2.720) 3.060 4.930 ( 1.717 -3.175 -8.874) 9.580 4.955 ( 4.870 -0.016 -4.216) 6.442 5.074 ( 5.620 0.986 8.064) 9.879 5.158 ( -3.991 8.797 2.515) 9.982 5.245 ( 6.980 6.970 -0.845) 9.901 5.326 ( -0.461 5.847 -2.310) 6.304 5.440 ( 6.313 2.114 -7.056) 9.701 5.580 ( -3.286 3.794 -7.785) 9.262 5.631 ( -2.064 -0.716 -4.599) 5.091 5.795 ( 8.221 5.382 -12.690) 16.050 6.787 ( -0.484 0.625 8.236) 8.273 6.908 ( 2.632 0.884 3.261) 4.283 7.032 ( -1.834 -1.108 12.040) 12.229 7.570 ( 3.425 12.425 11.864) 17.518 7.592 ( -1.742 -5.300 -14.056) 15.122 8.165 ( 2.926 6.959 -13.283) 15.278 8.390 ( 3.461 -4.608 4.200) 7.130 8.656 ( -3.947 -6.342 -7.177) 10.359 9.464 ( -6.571 -3.710 8.524) 11.384 9.615 ( 0.878 -6.280 -0.853) 6.398 9.856 ( 2.073 3.546 1.956) 4.549 9.882 ( 0.901 5.375 0.652) 5.489 10.928 ( -0.713 -1.899 2.603) 3.300 11.125 ( -1.305 2.690 0.326) 3.008 11.197 ( 2.439 1.036 -5.294) 5.920 11.394 ( 1.903 4.246 -6.837) 8.270 11.686 ( -2.702 -3.941 5.895) 7.588 11.769 ( -1.547 -0.864 5.262) 5.553 11.838 ( -0.777 -1.789 -0.684) 2.067 11.921 ( -0.421 -1.698 -1.210) 2.127 12.184 ( 0.953 0.641 1.406) 1.816 12.363 ( 1.776 3.492 -7.231) 8.224 14.258 ( -10.344 -3.971 5.869) 12.538 14.430 ( 1.674 -8.087 -1.219) 8.348 14.525 ( -0.604 -2.058 6.699) 7.034 14.610 ( 0.901 1.357 1.537) 2.240 14.655 ( 1.715 0.343 -1.533) 2.326 14.821 ( -0.963 1.422 -6.279) 6.510 14.976 ( 1.006 2.570 8.632) 9.063 15.451 ( -6.118 -3.383 -11.776) 13.695 15.661 ( -7.795 -8.664 6.659) 13.423 15.843 ( -2.096 -8.202 1.857) 8.667 16.060 ( 5.253 -7.575 4.671) 10.334 16.248 ( -3.627 5.402 8.667) 10.837 16.592 ( 7.196 3.959 -5.631) 9.958 16.793 ( 2.197 10.457 -6.645) 12.583 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -17.592 -9.203 14.190) 24.403 2.554 ( -23.380 -9.778 5.886) 26.017 2.677 ( 0.708 -14.576 -14.160) 20.334 2.813 ( 2.000 -16.466 1.564) 16.661 3.187 ( 2.385 1.148 6.388) 6.915 3.250 ( 1.664 3.350 -7.758) 8.613 3.379 ( -5.231 3.830 0.671) 6.518 3.423 ( 2.016 1.768 3.098) 4.097 3.575 ( -3.816 3.967 -0.966) 5.589 3.643 ( -3.239 -0.498 12.026) 12.464 3.769 ( 9.746 -2.130 1.071) 10.033 3.884 ( 0.317 2.199 6.090) 6.483 3.900 ( -2.689 -4.153 -7.730) 9.178 4.046 ( 0.575 -1.090 -3.169) 3.401 4.119 ( 3.511 3.942 7.769) 9.392 4.204 ( -9.536 -0.383 2.091) 9.770 4.239 ( -7.479 0.353 2.478) 7.887 4.616 ( 2.009 -11.509 -12.041) 16.778 4.726 ( -4.591 -3.096 -6.572) 8.594 4.824 ( 3.609 -7.802 -4.764) 9.829 4.955 ( 5.227 5.137 3.057) 7.941 5.020 ( 7.298 2.900 -4.727) 9.166 5.174 ( -6.049 8.336 1.649) 10.431 5.305 ( 4.547 1.475 8.800) 10.015 5.363 ( 3.147 4.472 -0.396) 5.483 5.387 ( 3.313 8.488 -3.241) 9.670 5.469 ( 1.851 2.831 -1.137) 3.568 5.555 ( 5.659 1.370 -3.481) 6.784 5.620 ( 0.355 3.772 2.700) 4.652 5.738 ( 3.250 1.076 -11.370) 11.874 6.893 ( -1.109 3.126 6.318) 7.135 7.007 ( 6.721 2.472 -1.857) 7.398 7.179 ( -1.534 1.773 13.902) 14.098 7.410 ( 4.708 -0.883 -12.340) 13.237 7.861 ( -1.692 7.323 14.930) 16.715 8.133 ( 8.323 3.513 -10.680) 13.989 8.410 ( -8.700 -4.400 -7.278) 12.167 8.458 ( 5.586 -1.974 0.036) 5.924 9.427 ( -7.282 -1.781 5.657) 9.392 9.560 ( 1.517 -6.148 -2.143) 6.685 9.863 ( -5.398 4.428 1.677) 7.180 9.984 ( 5.846 -0.575 -0.102) 5.875 10.955 ( -2.588 1.327 5.415) 6.147 11.100 ( 4.508 -2.184 -5.083) 7.136 11.263 ( -0.350 6.272 4.505) 7.730 11.389 ( 4.498 3.108 -5.597) 7.825 11.677 ( -3.923 -3.148 5.399) 7.379 11.756 ( -0.685 -3.616 -1.987) 4.182 11.810 ( -2.132 -0.575 2.048) 3.012 11.864 ( -1.536 -2.261 -2.666) 3.818 12.280 ( 4.901 1.349 5.697) 7.635 12.305 ( -1.047 2.879 -7.422) 8.030 14.126 ( -11.487 -4.161 6.661) 13.915 14.333 ( 2.217 -10.273 -4.872) 11.584 14.591 ( -2.066 1.150 3.548) 4.264 14.644 ( -1.542 -0.820 3.183) 3.630 14.677 ( 0.624 2.327 -0.255) 2.423 14.722 ( -1.343 0.878 -5.036) 5.285 15.122 ( 2.167 -2.728 10.109) 10.692 15.205 ( -3.676 -3.169 -9.428) 10.605 15.522 ( -10.891 -5.240 3.838) 12.680 15.691 ( -0.226 -11.070 -4.964) 12.134 16.205 ( -4.481 4.567 -1.000) 6.475 16.261 ( 5.239 -0.132 7.215) 8.918 16.735 ( 1.105 4.508 -0.246) 4.648 16.800 ( 6.084 4.678 -4.300) 8.797 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 0.000 -15.952 -2.264) 16.112 2.750 ( 0.000 -9.372 -0.201) 9.374 2.778 ( 0.000 -21.301 -1.178) 21.334 3.001 ( 0.000 -1.434 -1.511) 2.083 3.172 ( 0.000 -5.885 14.703) 15.837 3.186 ( -0.000 1.389 -1.068) 1.752 3.337 ( 0.000 -6.233 -1.880) 6.511 3.380 ( 0.000 -0.566 1.805) 1.892 3.480 ( -0.000 6.503 2.609) 7.007 3.689 ( -0.000 3.866 6.139) 7.255 3.833 ( -0.000 1.113 -4.465) 4.602 3.848 ( 0.000 -1.594 8.995) 9.136 3.976 ( -0.000 2.963 -12.238) 12.591 4.013 ( 0.000 3.767 11.055) 11.679 4.044 ( -0.000 1.484 -4.826) 5.049 4.178 ( -0.000 4.153 -8.977) 9.891 4.544 ( 0.000 -15.222 -17.283) 23.031 4.599 ( 0.000 -4.701 10.660) 11.650 4.719 ( 0.000 -8.829 4.606) 9.958 4.881 ( -0.000 6.759 -2.648) 7.259 4.929 ( -0.000 6.790 3.174) 7.496 4.944 ( 0.000 -1.363 0.081) 1.365 5.044 ( 0.000 0.451 1.543) 1.607 5.190 ( -0.000 2.245 1.106) 2.502 5.317 ( -0.000 7.564 0.997) 7.629 5.368 ( -0.000 8.016 0.573) 8.036 5.422 ( -0.000 6.681 -0.553) 6.704 5.511 ( -0.000 3.200 -5.590) 6.441 5.629 ( -0.000 0.838 -4.856) 4.928 5.653 ( -0.000 5.620 -3.132) 6.434 6.905 ( 0.000 3.669 7.027) 7.928 6.907 ( -0.000 0.232 -0.560) 0.606 7.226 ( 0.000 1.367 14.088) 14.154 7.378 ( -0.000 -2.640 -14.631) 14.867 7.824 ( -0.000 11.399 12.610) 16.999 8.000 ( -0.000 11.743 -16.559) 20.300 8.392 ( 0.000 -11.343 8.763) 14.333 8.558 ( 0.000 -4.814 -5.597) 7.383 9.529 ( 0.000 -7.036 -2.889) 7.606 9.587 ( 0.000 -2.886 5.935) 6.600 9.828 ( -0.000 0.767 -1.274) 1.487 9.959 ( -0.000 6.323 0.631) 6.354 10.986 ( 0.000 -0.704 3.691) 3.757 11.070 ( -0.000 0.276 -3.442) 3.453 11.239 ( -0.000 4.821 2.670) 5.511 11.316 ( -0.000 4.949 -6.636) 8.278 11.737 ( 0.000 -3.730 4.143) 5.575 11.795 ( 0.000 -3.636 -2.626) 4.485 11.844 ( 0.000 -1.405 4.724) 4.929 11.869 ( 0.000 -2.678 -3.418) 4.342 12.205 ( 0.000 0.468 3.607) 3.637 12.313 ( -0.000 5.417 -5.647) 7.825 14.288 ( 0.000 -11.060 -5.324) 12.274 14.419 ( 0.000 -3.558 5.882) 6.874 14.522 ( 0.000 -0.777 1.031) 1.291 14.610 ( 0.000 -2.741 5.649) 6.279 14.686 ( -0.000 2.970 0.615) 3.033 14.751 ( -0.000 0.958 -7.877) 7.935 15.103 ( 0.000 -0.717 10.508) 10.532 15.311 ( -0.000 0.057 -14.512) 14.512 15.652 ( 0.000 -15.934 1.884) 16.045 15.840 ( 0.000 -11.091 -1.284) 11.165 16.030 ( 0.000 -1.285 11.635) 11.706 16.418 ( -0.000 4.439 -12.264) 13.043 16.512 ( 0.000 5.066 13.787) 14.688 16.787 ( -0.000 10.685 -7.446) 13.023 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 0.000 -0.000 5.117) 5.117 2.921 ( 0.000 -0.000 5.117) 5.117 3.080 ( -0.000 0.000 -1.111) 1.111 3.080 ( -0.000 0.000 -1.111) 1.111 3.106 ( 0.000 -0.000 23.043) 23.043 3.202 ( 0.000 -0.000 4.306) 4.306 3.456 ( 0.000 -0.000 4.897) 4.897 3.456 ( 0.000 -0.000 4.897) 4.897 3.478 ( -0.000 0.000 -9.420) 9.420 3.535 ( 0.000 -0.000 0.659) 0.659 3.535 ( 0.000 -0.000 0.659) 0.659 3.807 ( 0.000 -0.000 7.536) 7.536 3.807 ( 0.000 -0.000 7.536) 7.536 3.967 ( -0.000 0.000 -12.169) 12.169 4.240 ( -0.000 0.000 -9.176) 9.176 4.240 ( -0.000 0.000 -9.176) 9.176 4.635 ( 0.000 -0.000 7.678) 7.678 4.762 ( 0.000 -0.000 0.994) 0.994 4.848 ( 0.000 -0.000 2.709) 2.709 4.848 ( -0.000 0.000 2.709) 2.709 4.964 ( 0.000 -0.000 4.226) 4.226 4.964 ( 0.000 -0.000 4.226) 4.226 4.980 ( 0.000 -0.000 4.640) 4.640 5.039 ( 0.000 0.000 -1.396) 1.396 5.039 ( -0.000 0.000 -1.396) 1.396 5.214 ( -0.000 0.000 -6.547) 6.547 5.445 ( -0.000 0.000 -14.952) 14.952 5.445 ( -0.000 0.000 -14.952) 14.952 5.659 ( -0.000 0.000 -3.399) 3.399 5.668 ( -0.000 0.000 -5.712) 5.712 6.796 ( 0.000 -0.000 6.168) 6.168 6.884 ( 0.000 -0.000 2.198) 2.198 7.210 ( 0.000 -0.000 12.152) 12.152 7.210 ( 0.000 -0.000 12.152) 12.152 7.841 ( -0.000 0.000 -17.752) 17.752 7.841 ( -0.000 0.000 -17.752) 17.752 8.489 ( 0.000 -0.000 9.622) 9.622 8.783 ( -0.000 0.000 -5.286) 5.286 9.667 ( 0.000 -0.000 4.945) 4.945 9.667 ( 0.000 -0.000 4.945) 4.945 9.747 ( 0.000 -0.000 -0.462) 0.462 9.747 ( -0.000 0.000 -0.462) 0.462 11.019 ( 0.000 -0.000 1.948) 1.948 11.019 ( -0.000 -0.000 1.948) 1.948 11.253 ( -0.000 0.000 -7.807) 7.807 11.253 ( -0.000 0.000 -7.807) 7.807 11.778 ( 0.000 -0.000 5.495) 5.495 11.778 ( 0.000 -0.000 5.495) 5.495 11.911 ( 0.000 -0.000 -0.176) 0.176 11.911 ( -0.000 0.000 -0.176) 0.176 12.164 ( 0.000 -0.000 0.011) 0.011 12.294 ( -0.000 0.000 -6.827) 6.827 14.409 ( 0.000 -0.000 10.647) 10.647 14.525 ( 0.000 -0.000 3.092) 3.092 14.525 ( 0.000 -0.000 3.092) 3.092 14.650 ( 0.000 0.000 -3.548) 3.548 14.650 ( -0.000 0.000 -3.548) 3.548 14.785 ( -0.000 0.000 -7.859) 7.859 14.898 ( 0.000 -0.000 15.088) 15.088 15.525 ( -0.000 0.000 -15.835) 15.835 15.910 ( 0.000 -0.000 12.003) 12.003 16.043 ( 0.000 -0.000 12.974) 12.974 16.043 ( 0.000 -0.000 12.974) 12.974 16.410 ( 0.000 0.000 -5.435) 5.435 16.410 ( -0.000 0.000 -5.435) 5.435 16.462 ( -0.000 0.000 -13.292) 13.292 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -13.130 -7.581 8.765) 17.513 2.961 ( -5.295 -3.057 -8.727) 10.656 3.023 ( -2.921 -1.687 1.455) 3.674 3.040 ( -2.719 -1.570 -0.083) 3.141 3.194 ( -10.984 -6.342 7.915) 14.951 3.275 ( 0.845 0.488 4.115) 4.229 3.363 ( -0.119 -0.069 2.211) 2.215 3.443 ( -4.053 -2.340 -2.247) 5.192 3.536 ( -1.245 -0.719 -6.259) 6.422 3.607 ( 5.078 2.932 1.863) 6.152 3.659 ( 9.541 5.509 10.340) 15.109 3.772 ( -0.608 -0.351 0.579) 0.910 3.970 ( 4.099 2.367 -0.482) 4.758 3.977 ( 2.102 1.214 11.844) 12.090 4.068 ( -3.254 -1.879 -10.403) 11.061 4.124 ( 1.525 0.881 -12.426) 12.551 4.643 ( -12.968 -7.487 7.497) 16.746 4.741 ( 3.611 2.085 3.733) 5.596 4.808 ( -0.497 -0.287 -2.986) 3.041 4.885 ( -0.719 -0.415 -6.817) 6.868 4.902 ( -6.291 -3.632 -0.128) 7.266 4.992 ( -0.359 -0.207 -1.225) 1.293 5.034 ( -0.313 -0.181 3.486) 3.505 5.125 ( 6.402 3.696 1.542) 7.552 5.198 ( 5.114 2.952 -1.993) 6.232 5.208 ( 5.907 3.410 11.886) 13.704 5.274 ( 4.849 2.800 -9.755) 11.248 5.394 ( 8.002 4.620 -10.356) 13.879 5.609 ( -1.027 -0.593 -0.829) 1.447 5.634 ( 1.683 0.971 -3.914) 4.369 6.868 ( 0.063 0.036 4.805) 4.805 6.909 ( 1.388 0.801 -0.679) 1.741 7.254 ( -5.311 -3.066 15.906) 17.048 7.468 ( -5.380 -3.106 -17.248) 18.333 7.583 ( 10.033 5.793 16.472) 20.138 7.814 ( 11.236 6.487 -17.956) 22.153 8.558 ( -4.031 -2.328 8.152) 9.387 8.649 ( -5.439 -3.140 -7.592) 9.853 9.604 ( -6.293 -3.633 4.284) 8.436 9.679 ( -2.242 -1.295 -1.893) 3.207 9.798 ( 1.846 1.066 0.036) 2.132 9.833 ( 6.684 3.859 1.389) 7.842 11.008 ( -2.850 -1.646 5.244) 6.191 11.105 ( -1.009 -0.583 -7.787) 7.874 11.137 ( 3.095 1.787 6.472) 7.393 11.238 ( 4.752 2.744 -7.413) 9.223 11.803 ( -2.973 -1.716 4.466) 5.633 11.846 ( -0.770 -0.445 4.966) 5.045 11.846 ( -2.512 -1.450 -2.621) 3.909 11.908 ( 0.072 0.042 -3.298) 3.299 12.194 ( 1.775 1.025 2.828) 3.493 12.240 ( 1.726 0.996 -5.398) 5.754 14.414 ( -9.075 -5.239 5.781) 11.967 14.544 ( -3.194 -1.844 -1.615) 4.026 14.558 ( -1.633 -0.943 -1.404) 2.351 14.619 ( 2.397 1.384 7.027) 7.553 14.628 ( 1.762 1.017 -2.033) 2.876 14.711 ( 1.803 1.041 -6.931) 7.237 15.112 ( 0.938 0.541 15.624) 15.662 15.304 ( -1.742 -1.005 -15.764) 15.892 15.919 ( -14.372 -8.297 7.666) 18.280 16.017 ( -9.426 -5.442 3.132) 11.326 16.199 ( -2.666 -1.539 -6.539) 7.228 16.213 ( 1.078 0.623 6.131) 6.256 16.481 ( 12.550 7.246 4.036) 15.043 16.531 ( 9.033 5.215 -9.984) 14.438 =================== 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 1377.899 1377.899 3108.045 -0.000 -0.000 -0.000 3/22638 20.0 389.186 389.186 703.642 -0.000 -0.000 -0.000 3/22638 30.0 122.429 122.429 208.847 -0.000 -0.000 -0.000 3/22638 40.0 57.522 57.522 99.149 -0.000 -0.000 -0.000 3/22638 50.0 34.671 34.671 61.228 -0.000 -0.000 -0.000 3/22638 60.0 24.005 24.005 43.373 -0.000 -0.000 -0.000 3/22638 70.0 18.069 18.069 33.261 -0.000 -0.000 -0.000 3/22638 80.0 14.368 14.368 26.836 -0.000 -0.000 -0.000 3/22638 90.0 11.873 11.873 22.426 -0.000 -0.000 -0.000 3/22638 100.0 10.092 10.092 19.227 -0.000 -0.000 -0.000 3/22638 110.0 8.765 8.765 16.810 -0.000 -0.000 -0.000 3/22638 120.0 7.741 7.741 14.924 -0.000 -0.000 -0.000 3/22638 130.0 6.930 6.930 13.415 -0.000 -0.000 -0.000 3/22638 140.0 6.274 6.274 12.183 -0.000 -0.000 -0.000 3/22638 150.0 5.732 5.732 11.159 -0.000 -0.000 -0.000 3/22638 160.0 5.277 5.277 10.295 -0.000 -0.000 -0.000 3/22638 170.0 4.891 4.891 9.558 -0.000 -0.000 -0.000 3/22638 180.0 4.558 4.558 8.921 -0.000 -0.000 -0.000 3/22638 190.0 4.270 4.270 8.366 -0.000 -0.000 -0.000 3/22638 200.0 4.016 4.016 7.878 -0.000 -0.000 -0.000 3/22638 210.0 3.792 3.792 7.445 -0.000 -0.000 -0.000 3/22638 220.0 3.593 3.593 7.059 -0.000 -0.000 -0.000 3/22638 230.0 3.414 3.414 6.712 -0.000 -0.000 -0.000 3/22638 240.0 3.253 3.253 6.399 -0.000 -0.000 -0.000 3/22638 250.0 3.107 3.107 6.115 -0.000 -0.000 -0.000 3/22638 260.0 2.973 2.973 5.855 -0.000 -0.000 -0.000 3/22638 270.0 2.852 2.852 5.618 -0.000 -0.000 -0.000 3/22638 280.0 2.740 2.740 5.399 -0.000 -0.000 -0.000 3/22638 290.0 2.636 2.636 5.198 -0.000 -0.000 -0.000 3/22638 300.0 2.541 2.541 5.011 -0.000 -0.000 -0.000 3/22638 310.0 2.452 2.452 4.838 -0.000 -0.000 -0.000 3/22638 320.0 2.370 2.370 4.676 -0.000 -0.000 -0.000 3/22638 330.0 2.293 2.293 4.526 -0.000 -0.000 -0.000 3/22638 340.0 2.221 2.221 4.385 -0.000 -0.000 -0.000 3/22638 350.0 2.154 2.154 4.252 -0.000 -0.000 -0.000 3/22638 360.0 2.090 2.090 4.128 -0.000 -0.000 -0.000 3/22638 370.0 2.031 2.031 4.011 -0.000 -0.000 -0.000 3/22638 380.0 1.974 1.974 3.900 -0.000 -0.000 -0.000 3/22638 390.0 1.921 1.921 3.796 -0.000 -0.000 -0.000 3/22638 400.0 1.871 1.871 3.697 -0.000 -0.000 -0.000 3/22638 410.0 1.823 1.823 3.603 -0.000 -0.000 -0.000 3/22638 420.0 1.778 1.778 3.514 -0.000 -0.000 -0.000 3/22638 430.0 1.735 1.735 3.430 -0.000 -0.000 -0.000 3/22638 440.0 1.694 1.694 3.349 -0.000 -0.000 -0.000 3/22638 450.0 1.655 1.655 3.272 -0.000 -0.000 -0.000 3/22638 460.0 1.618 1.618 3.199 -0.000 -0.000 -0.000 3/22638 470.0 1.582 1.582 3.129 -0.000 -0.000 -0.000 3/22638 480.0 1.548 1.548 3.062 -0.000 -0.000 -0.000 3/22638 490.0 1.516 1.516 2.998 -0.000 -0.000 -0.000 3/22638 500.0 1.484 1.484 2.936 -0.000 -0.000 -0.000 3/22638 510.0 1.454 1.454 2.877 -0.000 -0.000 -0.000 3/22638 520.0 1.426 1.426 2.820 -0.000 -0.000 -0.000 3/22638 530.0 1.398 1.398 2.766 -0.000 -0.000 -0.000 3/22638 540.0 1.372 1.372 2.714 -0.000 -0.000 -0.000 3/22638 550.0 1.346 1.346 2.663 -0.000 -0.000 -0.000 3/22638 560.0 1.321 1.321 2.615 -0.000 -0.000 -0.000 3/22638 570.0 1.298 1.298 2.568 -0.000 -0.000 -0.000 3/22638 580.0 1.275 1.275 2.523 -0.000 -0.000 -0.000 3/22638 590.0 1.253 1.253 2.479 -0.000 -0.000 -0.000 3/22638 600.0 1.232 1.232 2.437 -0.000 -0.000 -0.000 3/22638 610.0 1.211 1.211 2.397 -0.000 -0.000 -0.000 3/22638 620.0 1.191 1.191 2.358 -0.000 -0.000 -0.000 3/22638 630.0 1.172 1.172 2.320 -0.000 -0.000 -0.000 3/22638 640.0 1.153 1.153 2.283 -0.000 -0.000 -0.000 3/22638 650.0 1.135 1.135 2.247 -0.000 -0.000 -0.000 3/22638 660.0 1.118 1.118 2.213 -0.000 -0.000 -0.000 3/22638 670.0 1.101 1.101 2.179 -0.000 -0.000 -0.000 3/22638 680.0 1.084 1.084 2.147 -0.000 -0.000 -0.000 3/22638 690.0 1.068 1.068 2.115 -0.000 -0.000 -0.000 3/22638 700.0 1.053 1.053 2.085 -0.000 -0.000 -0.000 3/22638 710.0 1.038 1.038 2.055 -0.000 -0.000 -0.000 3/22638 720.0 1.023 1.023 2.026 -0.000 -0.000 -0.000 3/22638 730.0 1.009 1.009 1.998 -0.000 -0.000 -0.000 3/22638 740.0 0.995 0.995 1.971 -0.000 -0.000 -0.000 3/22638 750.0 0.982 0.982 1.944 -0.000 -0.000 -0.000 3/22638 760.0 0.969 0.969 1.918 -0.000 -0.000 -0.000 3/22638 770.0 0.956 0.956 1.893 -0.000 -0.000 -0.000 3/22638 780.0 0.944 0.944 1.869 -0.000 -0.000 -0.000 3/22638 790.0 0.932 0.932 1.845 -0.000 -0.000 -0.000 3/22638 800.0 0.920 0.920 1.822 -0.000 -0.000 -0.000 3/22638 810.0 0.908 0.908 1.799 -0.000 -0.000 -0.000 3/22638 820.0 0.897 0.897 1.777 -0.000 -0.000 -0.000 3/22638 830.0 0.886 0.886 1.755 -0.000 -0.000 -0.000 3/22638 840.0 0.876 0.876 1.734 -0.000 -0.000 -0.000 3/22638 850.0 0.865 0.865 1.714 -0.000 -0.000 -0.000 3/22638 860.0 0.855 0.855 1.694 -0.000 -0.000 -0.000 3/22638 870.0 0.845 0.845 1.674 -0.000 -0.000 -0.000 3/22638 880.0 0.835 0.835 1.655 -0.000 -0.000 -0.000 3/22638 890.0 0.826 0.826 1.636 -0.000 -0.000 -0.000 3/22638 900.0 0.817 0.817 1.618 -0.000 -0.000 -0.000 3/22638 910.0 0.808 0.808 1.600 -0.000 -0.000 -0.000 3/22638 920.0 0.799 0.799 1.582 -0.000 -0.000 -0.000 3/22638 930.0 0.790 0.790 1.565 -0.000 -0.000 -0.000 3/22638 940.0 0.782 0.782 1.548 -0.000 -0.000 -0.000 3/22638 950.0 0.773 0.773 1.532 -0.000 -0.000 -0.000 3/22638 960.0 0.765 0.765 1.516 -0.000 -0.000 -0.000 3/22638 970.0 0.757 0.757 1.500 -0.000 -0.000 -0.000 3/22638 980.0 0.750 0.750 1.485 -0.000 -0.000 -0.000 3/22638 990.0 0.742 0.742 1.470 -0.000 -0.000 -0.000 3/22638 1000.0 0.735 0.735 1.455 -0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:49:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|