----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:38:34]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.619795919999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.38873553031883 0.25000000000000 112.411 2 Cd 0.00000000000000 0.61126446968117 0.75000000000000 112.411 3 Cd 0.50000000000000 0.11126446968117 0.75000000000000 112.411 4 Cd 0.50000000000000 0.88873553031883 0.25000000000000 112.411 *5 Ge 0.00000000000000 0.84861252637147 0.25000000000000 72.640 6 Ge 0.50000000000000 0.65138747362853 0.75000000000000 72.640 7 Ge 0.00000000000000 0.15138747362853 0.75000000000000 72.640 8 Ge 0.50000000000000 0.34861252637147 0.25000000000000 72.640 *9 Bi 0.74186246732221 0.61234324930999 0.21252897850869 208.980 10 Bi 0.25813753267779 0.38765675069001 0.78747102149131 208.980 11 Bi 0.74186246732221 0.38765675069001 0.71252897850869 208.980 12 Bi 0.75813753267779 0.11234324930999 0.21252897850869 208.980 13 Bi 0.25813753267779 0.61234324930999 0.28747102149131 208.980 14 Bi 0.24186246732221 0.88765675069001 0.78747102149131 208.980 15 Bi 0.24186246732221 0.11234324930999 0.28747102149131 208.980 16 Bi 0.75813753267779 0.88765675069001 0.71252897850869 208.980 *17 O 0.12211254293573 0.94708382750786 0.12324561006415 15.999 *18 O 0.07821154019500 0.24984897186847 0.96646745586936 15.999 *19 O 0.85378721186429 0.47050718884192 0.00983871569251 15.999 20 O 0.92178845980500 0.75015102813153 0.03353254413064 15.999 21 O 0.12211254293573 0.05291617249214 0.62324561006415 15.999 22 O 0.35378721186429 0.02949281115808 0.99016128430749 15.999 23 O 0.64621278813571 0.02949281115808 0.50983871569251 15.999 24 O 0.35378721186429 0.97050718884192 0.49016128430749 15.999 25 O 0.62211254293573 0.55291617249214 0.87675438993585 15.999 26 O 0.87788745706427 0.94708382750786 0.37675438993585 15.999 27 O 0.92178845980500 0.24984897186847 0.53353254413064 15.999 28 O 0.14621278813571 0.52949281115808 0.99016128430749 15.999 29 O 0.07821154019500 0.75015102813153 0.46646745586936 15.999 30 O 0.14621278813571 0.47050718884192 0.49016128430749 15.999 31 O 0.87788745706427 0.05291617249214 0.87675438993585 15.999 32 O 0.42178845980500 0.25015102813153 0.46646745586936 15.999 33 O 0.57821154019500 0.25015102813153 0.03353254413064 15.999 34 O 0.64621278813571 0.97050718884192 0.00983871569251 15.999 35 O 0.85378721186429 0.52949281115808 0.50983871569251 15.999 36 O 0.62211254293573 0.44708382750786 0.37675438993585 15.999 37 O 0.37788745706427 0.44708382750786 0.12324561006415 15.999 38 O 0.42178845980500 0.74984897186847 0.96646745586936 15.999 39 O 0.37788745706427 0.55291617249214 0.62324561006415 15.999 40 O 0.57821154019500 0.74984897186847 0.53353254413064 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.619795919999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.38873553031883 0.25000000000000 112.411 > 1 2 Cd 0.00000000000000 0.61126446968117 0.75000000000000 112.411 > 2 3 Cd 0.50000000000000 0.11126446968117 0.75000000000000 112.411 > 3 4 Cd 0.50000000000000 0.88873553031883 0.25000000000000 112.411 > 4 *5 Ge 0.00000000000000 0.84861252637147 0.25000000000000 72.640 > 5 6 Ge 0.50000000000000 0.65138747362853 0.75000000000000 72.640 > 6 7 Ge 0.00000000000000 0.15138747362853 0.75000000000000 72.640 > 7 8 Ge 0.50000000000000 0.34861252637147 0.25000000000000 72.640 > 8 *9 Bi 0.74186246732221 0.61234324930999 0.21252897850869 208.980 > 9 10 Bi 0.25813753267779 0.38765675069001 0.78747102149131 208.980 > 10 11 Bi 0.74186246732221 0.38765675069001 0.71252897850869 208.980 > 11 12 Bi 0.75813753267779 0.11234324930999 0.21252897850869 208.980 > 12 13 Bi 0.25813753267779 0.61234324930999 0.28747102149131 208.980 > 13 14 Bi 0.24186246732221 0.88765675069001 0.78747102149131 208.980 > 14 15 Bi 0.24186246732221 0.11234324930999 0.28747102149131 208.980 > 15 16 Bi 0.75813753267779 0.88765675069001 0.71252897850869 208.980 > 16 *17 O 0.12211254293573 0.94708382750786 0.12324561006415 15.999 > 17 *18 O 0.07821154019500 0.24984897186847 0.96646745586936 15.999 > 18 *19 O 0.85378721186429 0.47050718884192 0.00983871569251 15.999 > 19 20 O 0.92178845980500 0.75015102813153 0.03353254413064 15.999 > 20 21 O 0.12211254293573 0.05291617249214 0.62324561006415 15.999 > 21 22 O 0.35378721186429 0.02949281115808 0.99016128430749 15.999 > 22 23 O 0.64621278813571 0.02949281115808 0.50983871569251 15.999 > 23 24 O 0.35378721186429 0.97050718884192 0.49016128430749 15.999 > 24 25 O 0.62211254293573 0.55291617249214 0.87675438993585 15.999 > 25 26 O 0.87788745706427 0.94708382750786 0.37675438993585 15.999 > 26 27 O 0.92178845980500 0.24984897186847 0.53353254413064 15.999 > 27 28 O 0.14621278813571 0.52949281115808 0.99016128430749 15.999 > 28 29 O 0.07821154019500 0.75015102813153 0.46646745586936 15.999 > 29 30 O 0.14621278813571 0.47050718884192 0.49016128430749 15.999 > 30 31 O 0.87788745706427 0.05291617249214 0.87675438993585 15.999 > 31 32 O 0.42178845980500 0.25015102813153 0.46646745586936 15.999 > 32 33 O 0.57821154019500 0.25015102813153 0.03353254413064 15.999 > 33 34 O 0.64621278813571 0.97050718884192 0.00983871569251 15.999 > 34 35 O 0.85378721186429 0.52949281115808 0.50983871569251 15.999 > 35 36 O 0.62211254293573 0.44708382750786 0.37675438993585 15.999 > 36 37 O 0.37788745706427 0.44708382750786 0.12324561006415 15.999 > 37 38 O 0.42178845980500 0.74984897186847 0.96646745586936 15.999 > 38 39 O 0.37788745706427 0.55291617249214 0.62324561006415 15.999 > 39 40 O 0.57821154019500 0.74984897186847 0.53353254413064 15.999 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.239591839999997 Atomic positions (fractional): *1 Cd 0.00000000000000 0.38873553031883 0.12500000000000 112.411 > 1 2 Cd 0.00000000000000 0.38873553031883 0.62500000000000 112.411 > 1 3 Cd 0.00000000000000 0.61126446968117 0.37500000000000 112.411 > 2 4 Cd 0.00000000000000 0.61126446968117 0.87500000000000 112.411 > 2 5 Cd 0.50000000000000 0.11126446968117 0.37500000000000 112.411 > 3 6 Cd 0.50000000000000 0.11126446968117 0.87500000000000 112.411 > 3 7 Cd 0.50000000000000 0.88873553031883 0.12500000000000 112.411 > 4 8 Cd 0.50000000000000 0.88873553031883 0.62500000000000 112.411 > 4 *9 Ge 0.00000000000000 0.84861252637147 0.12500000000000 72.640 > 5 10 Ge 0.00000000000000 0.84861252637147 0.62500000000000 72.640 > 5 11 Ge 0.50000000000000 0.65138747362853 0.37500000000000 72.640 > 6 12 Ge 0.50000000000000 0.65138747362853 0.87500000000000 72.640 > 6 13 Ge 0.00000000000000 0.15138747362853 0.37500000000000 72.640 > 7 14 Ge 0.00000000000000 0.15138747362853 0.87500000000000 72.640 > 7 15 Ge 0.50000000000000 0.34861252637147 0.12500000000000 72.640 > 8 16 Ge 0.50000000000000 0.34861252637147 0.62500000000000 72.640 > 8 *17 Bi 0.74186246732221 0.61234324930999 0.10626448925434 208.980 > 9 18 Bi 0.74186246732221 0.61234324930999 0.60626448925434 208.980 > 9 19 Bi 0.25813753267779 0.38765675069001 0.39373551074566 208.980 > 10 20 Bi 0.25813753267779 0.38765675069001 0.89373551074566 208.980 > 10 21 Bi 0.74186246732221 0.38765675069001 0.35626448925434 208.980 > 11 22 Bi 0.74186246732221 0.38765675069001 0.85626448925434 208.980 > 11 23 Bi 0.75813753267779 0.11234324930999 0.10626448925434 208.980 > 12 24 Bi 0.75813753267779 0.11234324930999 0.60626448925434 208.980 > 12 25 Bi 0.25813753267779 0.61234324930999 0.14373551074566 208.980 > 13 26 Bi 0.25813753267779 0.61234324930999 0.64373551074566 208.980 > 13 27 Bi 0.24186246732221 0.88765675069001 0.39373551074566 208.980 > 14 28 Bi 0.24186246732221 0.88765675069001 0.89373551074566 208.980 > 14 29 Bi 0.24186246732221 0.11234324930999 0.14373551074566 208.980 > 15 30 Bi 0.24186246732221 0.11234324930999 0.64373551074566 208.980 > 15 31 Bi 0.75813753267779 0.88765675069001 0.35626448925434 208.980 > 16 32 Bi 0.75813753267779 0.88765675069001 0.85626448925434 208.980 > 16 *33 O 0.12211254293573 0.94708382750786 0.06162280503207 15.999 > 17 34 O 0.12211254293573 0.94708382750786 0.56162280503207 15.999 > 17 *35 O 0.07821154019500 0.24984897186847 0.48323372793468 15.999 > 18 36 O 0.07821154019500 0.24984897186847 0.98323372793468 15.999 > 18 *37 O 0.85378721186429 0.47050718884192 0.00491935784625 15.999 > 19 38 O 0.85378721186429 0.47050718884192 0.50491935784625 15.999 > 19 39 O 0.92178845980500 0.75015102813153 0.01676627206532 15.999 > 20 40 O 0.92178845980500 0.75015102813153 0.51676627206532 15.999 > 20 41 O 0.12211254293573 0.05291617249214 0.31162280503207 15.999 > 21 42 O 0.12211254293573 0.05291617249214 0.81162280503207 15.999 > 21 43 O 0.35378721186429 0.02949281115808 0.49508064215375 15.999 > 22 44 O 0.35378721186429 0.02949281115808 0.99508064215375 15.999 > 22 45 O 0.64621278813571 0.02949281115808 0.25491935784625 15.999 > 23 46 O 0.64621278813571 0.02949281115808 0.75491935784625 15.999 > 23 47 O 0.35378721186429 0.97050718884192 0.24508064215375 15.999 > 24 48 O 0.35378721186429 0.97050718884192 0.74508064215375 15.999 > 24 49 O 0.62211254293573 0.55291617249214 0.43837719496793 15.999 > 25 50 O 0.62211254293573 0.55291617249214 0.93837719496793 15.999 > 25 51 O 0.87788745706427 0.94708382750786 0.18837719496793 15.999 > 26 52 O 0.87788745706427 0.94708382750786 0.68837719496793 15.999 > 26 53 O 0.92178845980500 0.24984897186847 0.26676627206532 15.999 > 27 54 O 0.92178845980500 0.24984897186847 0.76676627206532 15.999 > 27 55 O 0.14621278813571 0.52949281115808 0.49508064215375 15.999 > 28 56 O 0.14621278813571 0.52949281115808 0.99508064215375 15.999 > 28 57 O 0.07821154019500 0.75015102813153 0.23323372793468 15.999 > 29 58 O 0.07821154019500 0.75015102813153 0.73323372793468 15.999 > 29 59 O 0.14621278813571 0.47050718884192 0.24508064215375 15.999 > 30 60 O 0.14621278813571 0.47050718884192 0.74508064215375 15.999 > 30 61 O 0.87788745706427 0.05291617249214 0.43837719496793 15.999 > 31 62 O 0.87788745706427 0.05291617249214 0.93837719496793 15.999 > 31 63 O 0.42178845980500 0.25015102813153 0.23323372793468 15.999 > 32 64 O 0.42178845980500 0.25015102813153 0.73323372793468 15.999 > 32 65 O 0.57821154019500 0.25015102813153 0.01676627206532 15.999 > 33 66 O 0.57821154019500 0.25015102813153 0.51676627206532 15.999 > 33 67 O 0.64621278813571 0.97050718884192 0.00491935784625 15.999 > 34 68 O 0.64621278813571 0.97050718884192 0.50491935784625 15.999 > 34 69 O 0.85378721186429 0.52949281115808 0.25491935784625 15.999 > 35 70 O 0.85378721186429 0.52949281115808 0.75491935784625 15.999 > 35 71 O 0.62211254293573 0.44708382750786 0.18837719496793 15.999 > 36 72 O 0.62211254293573 0.44708382750786 0.68837719496793 15.999 > 36 73 O 0.37788745706427 0.44708382750786 0.06162280503207 15.999 > 37 74 O 0.37788745706427 0.44708382750786 0.56162280503207 15.999 > 37 75 O 0.42178845980500 0.74984897186847 0.48323372793468 15.999 > 38 76 O 0.42178845980500 0.74984897186847 0.98323372793468 15.999 > 38 77 O 0.37788745706427 0.55291617249214 0.31162280503207 15.999 > 39 78 O 0.37788745706427 0.55291617249214 0.81162280503207 15.999 > 39 79 O 0.57821154019500 0.74984897186847 0.26676627206532 15.999 > 40 80 O 0.57821154019500 0.74984897186847 0.76676627206532 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2355465 0.0000000 0.0000000 0.0000000 4.9629742 0.0000000 0.0000000 0.0000000 5.5985854 -------------------------- Born effective charges -------------------------- 1 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 2 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 3 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 4 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 5 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 6 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 7 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 8 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 9 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 10 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 11 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 12 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 13 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 14 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 15 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 16 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 17 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 18 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 19 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 20 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 21 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 22 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 23 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 24 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 25 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 26 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 27 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 28 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 29 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 30 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 31 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 32 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 33 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 34 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 35 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 36 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 37 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 38 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 39 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 40 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1894 Number of blocks in projector: 1894 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1894, 1848), data: False |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (392, 384), data: True |-- (392, 384), data: True |-- (408, 396), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 640 - Time: 2.415 Solver_block: 200 / 640 - Time: 2.303 Solver_block: 300 / 640 - Time: 2.274 Solver_block: 400 / 640 - Time: 2.389 Solver_block: 500 / 640 - Time: 2.394 Solver_block: 600 / 640 - Time: 2.363 Solver_block: 640 / 640 - Time: 1.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.309 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1894 Number of blocks in projector: 1894 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1894, 1848), data: False |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (392, 384), data: True |-- (392, 384), data: True |-- (408, 396), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:39:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:39:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.619795919999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.38873553031883 0.25000000000000 112.411 2 Cd 0.00000000000000 0.61126446968117 0.75000000000000 112.411 3 Cd 0.50000000000000 0.11126446968117 0.75000000000000 112.411 4 Cd 0.50000000000000 0.88873553031883 0.25000000000000 112.411 5 Ge 0.00000000000000 0.84861252637147 0.25000000000000 72.640 6 Ge 0.50000000000000 0.65138747362853 0.75000000000000 72.640 7 Ge 0.00000000000000 0.15138747362853 0.75000000000000 72.640 8 Ge 0.50000000000000 0.34861252637147 0.25000000000000 72.640 9 Bi 0.74186246732221 0.61234324930999 0.21252897850869 208.980 10 Bi 0.25813753267779 0.38765675069001 0.78747102149131 208.980 11 Bi 0.74186246732221 0.38765675069001 0.71252897850869 208.980 12 Bi 0.75813753267779 0.11234324930999 0.21252897850869 208.980 13 Bi 0.25813753267779 0.61234324930999 0.28747102149131 208.980 14 Bi 0.24186246732221 0.88765675069001 0.78747102149131 208.980 15 Bi 0.24186246732221 0.11234324930999 0.28747102149131 208.980 16 Bi 0.75813753267779 0.88765675069001 0.71252897850869 208.980 17 O 0.12211254293573 0.94708382750786 0.12324561006415 15.999 18 O 0.07821154019500 0.24984897186847 0.96646745586936 15.999 19 O 0.85378721186429 0.47050718884192 0.00983871569251 15.999 20 O 0.92178845980500 0.75015102813153 0.03353254413064 15.999 21 O 0.12211254293573 0.05291617249214 0.62324561006415 15.999 22 O 0.35378721186429 0.02949281115808 0.99016128430749 15.999 23 O 0.64621278813571 0.02949281115808 0.50983871569251 15.999 24 O 0.35378721186429 0.97050718884192 0.49016128430749 15.999 25 O 0.62211254293573 0.55291617249214 0.87675438993585 15.999 26 O 0.87788745706427 0.94708382750786 0.37675438993585 15.999 27 O 0.92178845980500 0.24984897186847 0.53353254413064 15.999 28 O 0.14621278813571 0.52949281115808 0.99016128430749 15.999 29 O 0.07821154019500 0.75015102813153 0.46646745586936 15.999 30 O 0.14621278813571 0.47050718884192 0.49016128430749 15.999 31 O 0.87788745706427 0.05291617249214 0.87675438993585 15.999 32 O 0.42178845980500 0.25015102813153 0.46646745586936 15.999 33 O 0.57821154019500 0.25015102813153 0.03353254413064 15.999 34 O 0.64621278813571 0.97050718884192 0.00983871569251 15.999 35 O 0.85378721186429 0.52949281115808 0.50983871569251 15.999 36 O 0.62211254293573 0.44708382750786 0.37675438993585 15.999 37 O 0.37788745706427 0.44708382750786 0.12324561006415 15.999 38 O 0.42178845980500 0.74984897186847 0.96646745586936 15.999 39 O 0.37788745706427 0.55291617249214 0.62324561006415 15.999 40 O 0.57821154019500 0.74984897186847 0.53353254413064 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.239591839999997 Atomic positions (fractional): 1 Cd 0.00000000000000 0.38873553031883 0.12500000000000 112.411 > 1 2 Cd 0.00000000000000 0.38873553031883 0.62500000000000 112.411 > 1 3 Cd 0.00000000000000 0.61126446968117 0.37500000000000 112.411 > 3 4 Cd 0.00000000000000 0.61126446968117 0.87500000000000 112.411 > 3 5 Cd 0.50000000000000 0.11126446968117 0.37500000000000 112.411 > 5 6 Cd 0.50000000000000 0.11126446968117 0.87500000000000 112.411 > 5 7 Cd 0.50000000000000 0.88873553031883 0.12500000000000 112.411 > 7 8 Cd 0.50000000000000 0.88873553031883 0.62500000000000 112.411 > 7 9 Ge 0.00000000000000 0.84861252637147 0.12500000000000 72.640 > 9 10 Ge 0.00000000000000 0.84861252637147 0.62500000000000 72.640 > 9 11 Ge 0.50000000000000 0.65138747362853 0.37500000000000 72.640 > 11 12 Ge 0.50000000000000 0.65138747362853 0.87500000000000 72.640 > 11 13 Ge 0.00000000000000 0.15138747362853 0.37500000000000 72.640 > 13 14 Ge 0.00000000000000 0.15138747362853 0.87500000000000 72.640 > 13 15 Ge 0.50000000000000 0.34861252637147 0.12500000000000 72.640 > 15 16 Ge 0.50000000000000 0.34861252637147 0.62500000000000 72.640 > 15 17 Bi 0.74186246732221 0.61234324930999 0.10626448925434 208.980 > 17 18 Bi 0.74186246732221 0.61234324930999 0.60626448925434 208.980 > 17 19 Bi 0.25813753267779 0.38765675069001 0.39373551074566 208.980 > 19 20 Bi 0.25813753267779 0.38765675069001 0.89373551074566 208.980 > 19 21 Bi 0.74186246732221 0.38765675069001 0.35626448925434 208.980 > 21 22 Bi 0.74186246732221 0.38765675069001 0.85626448925434 208.980 > 21 23 Bi 0.75813753267779 0.11234324930999 0.10626448925434 208.980 > 23 24 Bi 0.75813753267779 0.11234324930999 0.60626448925434 208.980 > 23 25 Bi 0.25813753267779 0.61234324930999 0.14373551074566 208.980 > 25 26 Bi 0.25813753267779 0.61234324930999 0.64373551074566 208.980 > 25 27 Bi 0.24186246732221 0.88765675069001 0.39373551074566 208.980 > 27 28 Bi 0.24186246732221 0.88765675069001 0.89373551074566 208.980 > 27 29 Bi 0.24186246732221 0.11234324930999 0.14373551074566 208.980 > 29 30 Bi 0.24186246732221 0.11234324930999 0.64373551074566 208.980 > 29 31 Bi 0.75813753267779 0.88765675069001 0.35626448925434 208.980 > 31 32 Bi 0.75813753267779 0.88765675069001 0.85626448925434 208.980 > 31 33 O 0.12211254293573 0.94708382750786 0.06162280503207 15.999 > 33 34 O 0.12211254293573 0.94708382750786 0.56162280503207 15.999 > 33 35 O 0.07821154019500 0.24984897186847 0.48323372793468 15.999 > 35 36 O 0.07821154019500 0.24984897186847 0.98323372793468 15.999 > 35 37 O 0.85378721186429 0.47050718884192 0.00491935784625 15.999 > 37 38 O 0.85378721186429 0.47050718884192 0.50491935784625 15.999 > 37 39 O 0.92178845980500 0.75015102813153 0.01676627206532 15.999 > 39 40 O 0.92178845980500 0.75015102813153 0.51676627206532 15.999 > 39 41 O 0.12211254293573 0.05291617249214 0.31162280503207 15.999 > 41 42 O 0.12211254293573 0.05291617249214 0.81162280503207 15.999 > 41 43 O 0.35378721186429 0.02949281115808 0.49508064215375 15.999 > 43 44 O 0.35378721186429 0.02949281115808 0.99508064215375 15.999 > 43 45 O 0.64621278813571 0.02949281115808 0.25491935784625 15.999 > 45 46 O 0.64621278813571 0.02949281115808 0.75491935784625 15.999 > 45 47 O 0.35378721186429 0.97050718884192 0.24508064215375 15.999 > 47 48 O 0.35378721186429 0.97050718884192 0.74508064215375 15.999 > 47 49 O 0.62211254293573 0.55291617249214 0.43837719496793 15.999 > 49 50 O 0.62211254293573 0.55291617249214 0.93837719496793 15.999 > 49 51 O 0.87788745706427 0.94708382750786 0.18837719496793 15.999 > 51 52 O 0.87788745706427 0.94708382750786 0.68837719496793 15.999 > 51 53 O 0.92178845980500 0.24984897186847 0.26676627206532 15.999 > 53 54 O 0.92178845980500 0.24984897186847 0.76676627206532 15.999 > 53 55 O 0.14621278813571 0.52949281115808 0.49508064215375 15.999 > 55 56 O 0.14621278813571 0.52949281115808 0.99508064215375 15.999 > 55 57 O 0.07821154019500 0.75015102813153 0.23323372793468 15.999 > 57 58 O 0.07821154019500 0.75015102813153 0.73323372793468 15.999 > 57 59 O 0.14621278813571 0.47050718884192 0.24508064215375 15.999 > 59 60 O 0.14621278813571 0.47050718884192 0.74508064215375 15.999 > 59 61 O 0.87788745706427 0.05291617249214 0.43837719496793 15.999 > 61 62 O 0.87788745706427 0.05291617249214 0.93837719496793 15.999 > 61 63 O 0.42178845980500 0.25015102813153 0.23323372793468 15.999 > 63 64 O 0.42178845980500 0.25015102813153 0.73323372793468 15.999 > 63 65 O 0.57821154019500 0.25015102813153 0.01676627206532 15.999 > 65 66 O 0.57821154019500 0.25015102813153 0.51676627206532 15.999 > 65 67 O 0.64621278813571 0.97050718884192 0.00491935784625 15.999 > 67 68 O 0.64621278813571 0.97050718884192 0.50491935784625 15.999 > 67 69 O 0.85378721186429 0.52949281115808 0.25491935784625 15.999 > 69 70 O 0.85378721186429 0.52949281115808 0.75491935784625 15.999 > 69 71 O 0.62211254293573 0.44708382750786 0.18837719496793 15.999 > 71 72 O 0.62211254293573 0.44708382750786 0.68837719496793 15.999 > 71 73 O 0.37788745706427 0.44708382750786 0.06162280503207 15.999 > 73 74 O 0.37788745706427 0.44708382750786 0.56162280503207 15.999 > 73 75 O 0.42178845980500 0.74984897186847 0.48323372793468 15.999 > 75 76 O 0.42178845980500 0.74984897186847 0.98323372793468 15.999 > 75 77 O 0.37788745706427 0.55291617249214 0.31162280503207 15.999 > 77 78 O 0.37788745706427 0.55291617249214 0.81162280503207 15.999 > 77 79 O 0.57821154019500 0.74984897186847 0.26676627206532 15.999 > 79 80 O 0.57821154019500 0.74984897186847 0.76676627206532 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2355465 0.0000000 0.0000000 0.0000000 4.9629742 0.0000000 0.0000000 0.0000000 5.5985854 -------------------------- Born effective charges -------------------------- 1 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 2 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 3 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 4 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 5 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 6 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 7 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 8 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 9 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 10 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 11 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 12 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 13 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 14 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 15 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 16 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 17 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 18 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 19 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 20 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 21 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 22 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 23 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 24 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 25 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 26 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 27 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 28 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 29 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 30 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 31 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 32 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 33 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 34 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 35 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 36 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 37 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 38 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 39 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 40 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:39:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:39:41]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.619795919999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.38873553031883 0.25000000000000 112.411 2 Cd 0.00000000000000 0.61126446968117 0.75000000000000 112.411 3 Cd 0.50000000000000 0.11126446968117 0.75000000000000 112.411 4 Cd 0.50000000000000 0.88873553031883 0.25000000000000 112.411 5 Ge 0.00000000000000 0.84861252637147 0.25000000000000 72.640 6 Ge 0.50000000000000 0.65138747362853 0.75000000000000 72.640 7 Ge 0.00000000000000 0.15138747362853 0.75000000000000 72.640 8 Ge 0.50000000000000 0.34861252637147 0.25000000000000 72.640 9 Bi 0.74186246732221 0.61234324930999 0.21252897850869 208.980 10 Bi 0.25813753267779 0.38765675069001 0.78747102149131 208.980 11 Bi 0.74186246732221 0.38765675069001 0.71252897850869 208.980 12 Bi 0.75813753267779 0.11234324930999 0.21252897850869 208.980 13 Bi 0.25813753267779 0.61234324930999 0.28747102149131 208.980 14 Bi 0.24186246732221 0.88765675069001 0.78747102149131 208.980 15 Bi 0.24186246732221 0.11234324930999 0.28747102149131 208.980 16 Bi 0.75813753267779 0.88765675069001 0.71252897850869 208.980 17 O 0.12211254293573 0.94708382750786 0.12324561006415 15.999 18 O 0.07821154019500 0.24984897186847 0.96646745586936 15.999 19 O 0.85378721186429 0.47050718884192 0.00983871569251 15.999 20 O 0.92178845980500 0.75015102813153 0.03353254413064 15.999 21 O 0.12211254293573 0.05291617249214 0.62324561006415 15.999 22 O 0.35378721186429 0.02949281115808 0.99016128430749 15.999 23 O 0.64621278813571 0.02949281115808 0.50983871569251 15.999 24 O 0.35378721186429 0.97050718884192 0.49016128430749 15.999 25 O 0.62211254293573 0.55291617249214 0.87675438993585 15.999 26 O 0.87788745706427 0.94708382750786 0.37675438993585 15.999 27 O 0.92178845980500 0.24984897186847 0.53353254413064 15.999 28 O 0.14621278813571 0.52949281115808 0.99016128430749 15.999 29 O 0.07821154019500 0.75015102813153 0.46646745586936 15.999 30 O 0.14621278813571 0.47050718884192 0.49016128430749 15.999 31 O 0.87788745706427 0.05291617249214 0.87675438993585 15.999 32 O 0.42178845980500 0.25015102813153 0.46646745586936 15.999 33 O 0.57821154019500 0.25015102813153 0.03353254413064 15.999 34 O 0.64621278813571 0.97050718884192 0.00983871569251 15.999 35 O 0.85378721186429 0.52949281115808 0.50983871569251 15.999 36 O 0.62211254293573 0.44708382750786 0.37675438993585 15.999 37 O 0.37788745706427 0.44708382750786 0.12324561006415 15.999 38 O 0.42178845980500 0.74984897186847 0.96646745586936 15.999 39 O 0.37788745706427 0.55291617249214 0.62324561006415 15.999 40 O 0.57821154019500 0.74984897186847 0.53353254413064 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.502727069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.072101029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.239591839999997 Atomic positions (fractional): 1 Cd 0.00000000000000 0.38873553031883 0.12500000000000 112.411 > 1 2 Cd 0.00000000000000 0.38873553031883 0.62500000000000 112.411 > 1 3 Cd 0.00000000000000 0.61126446968117 0.37500000000000 112.411 > 3 4 Cd 0.00000000000000 0.61126446968117 0.87500000000000 112.411 > 3 5 Cd 0.50000000000000 0.11126446968117 0.37500000000000 112.411 > 5 6 Cd 0.50000000000000 0.11126446968117 0.87500000000000 112.411 > 5 7 Cd 0.50000000000000 0.88873553031883 0.12500000000000 112.411 > 7 8 Cd 0.50000000000000 0.88873553031883 0.62500000000000 112.411 > 7 9 Ge 0.00000000000000 0.84861252637147 0.12500000000000 72.640 > 9 10 Ge 0.00000000000000 0.84861252637147 0.62500000000000 72.640 > 9 11 Ge 0.50000000000000 0.65138747362853 0.37500000000000 72.640 > 11 12 Ge 0.50000000000000 0.65138747362853 0.87500000000000 72.640 > 11 13 Ge 0.00000000000000 0.15138747362853 0.37500000000000 72.640 > 13 14 Ge 0.00000000000000 0.15138747362853 0.87500000000000 72.640 > 13 15 Ge 0.50000000000000 0.34861252637147 0.12500000000000 72.640 > 15 16 Ge 0.50000000000000 0.34861252637147 0.62500000000000 72.640 > 15 17 Bi 0.74186246732221 0.61234324930999 0.10626448925434 208.980 > 17 18 Bi 0.74186246732221 0.61234324930999 0.60626448925434 208.980 > 17 19 Bi 0.25813753267779 0.38765675069001 0.39373551074566 208.980 > 19 20 Bi 0.25813753267779 0.38765675069001 0.89373551074566 208.980 > 19 21 Bi 0.74186246732221 0.38765675069001 0.35626448925434 208.980 > 21 22 Bi 0.74186246732221 0.38765675069001 0.85626448925434 208.980 > 21 23 Bi 0.75813753267779 0.11234324930999 0.10626448925434 208.980 > 23 24 Bi 0.75813753267779 0.11234324930999 0.60626448925434 208.980 > 23 25 Bi 0.25813753267779 0.61234324930999 0.14373551074566 208.980 > 25 26 Bi 0.25813753267779 0.61234324930999 0.64373551074566 208.980 > 25 27 Bi 0.24186246732221 0.88765675069001 0.39373551074566 208.980 > 27 28 Bi 0.24186246732221 0.88765675069001 0.89373551074566 208.980 > 27 29 Bi 0.24186246732221 0.11234324930999 0.14373551074566 208.980 > 29 30 Bi 0.24186246732221 0.11234324930999 0.64373551074566 208.980 > 29 31 Bi 0.75813753267779 0.88765675069001 0.35626448925434 208.980 > 31 32 Bi 0.75813753267779 0.88765675069001 0.85626448925434 208.980 > 31 33 O 0.12211254293573 0.94708382750786 0.06162280503207 15.999 > 33 34 O 0.12211254293573 0.94708382750786 0.56162280503207 15.999 > 33 35 O 0.07821154019500 0.24984897186847 0.48323372793468 15.999 > 35 36 O 0.07821154019500 0.24984897186847 0.98323372793468 15.999 > 35 37 O 0.85378721186429 0.47050718884192 0.00491935784625 15.999 > 37 38 O 0.85378721186429 0.47050718884192 0.50491935784625 15.999 > 37 39 O 0.92178845980500 0.75015102813153 0.01676627206532 15.999 > 39 40 O 0.92178845980500 0.75015102813153 0.51676627206532 15.999 > 39 41 O 0.12211254293573 0.05291617249214 0.31162280503207 15.999 > 41 42 O 0.12211254293573 0.05291617249214 0.81162280503207 15.999 > 41 43 O 0.35378721186429 0.02949281115808 0.49508064215375 15.999 > 43 44 O 0.35378721186429 0.02949281115808 0.99508064215375 15.999 > 43 45 O 0.64621278813571 0.02949281115808 0.25491935784625 15.999 > 45 46 O 0.64621278813571 0.02949281115808 0.75491935784625 15.999 > 45 47 O 0.35378721186429 0.97050718884192 0.24508064215375 15.999 > 47 48 O 0.35378721186429 0.97050718884192 0.74508064215375 15.999 > 47 49 O 0.62211254293573 0.55291617249214 0.43837719496793 15.999 > 49 50 O 0.62211254293573 0.55291617249214 0.93837719496793 15.999 > 49 51 O 0.87788745706427 0.94708382750786 0.18837719496793 15.999 > 51 52 O 0.87788745706427 0.94708382750786 0.68837719496793 15.999 > 51 53 O 0.92178845980500 0.24984897186847 0.26676627206532 15.999 > 53 54 O 0.92178845980500 0.24984897186847 0.76676627206532 15.999 > 53 55 O 0.14621278813571 0.52949281115808 0.49508064215375 15.999 > 55 56 O 0.14621278813571 0.52949281115808 0.99508064215375 15.999 > 55 57 O 0.07821154019500 0.75015102813153 0.23323372793468 15.999 > 57 58 O 0.07821154019500 0.75015102813153 0.73323372793468 15.999 > 57 59 O 0.14621278813571 0.47050718884192 0.24508064215375 15.999 > 59 60 O 0.14621278813571 0.47050718884192 0.74508064215375 15.999 > 59 61 O 0.87788745706427 0.05291617249214 0.43837719496793 15.999 > 61 62 O 0.87788745706427 0.05291617249214 0.93837719496793 15.999 > 61 63 O 0.42178845980500 0.25015102813153 0.23323372793468 15.999 > 63 64 O 0.42178845980500 0.25015102813153 0.73323372793468 15.999 > 63 65 O 0.57821154019500 0.25015102813153 0.01676627206532 15.999 > 65 66 O 0.57821154019500 0.25015102813153 0.51676627206532 15.999 > 65 67 O 0.64621278813571 0.97050718884192 0.00491935784625 15.999 > 67 68 O 0.64621278813571 0.97050718884192 0.50491935784625 15.999 > 67 69 O 0.85378721186429 0.52949281115808 0.25491935784625 15.999 > 69 70 O 0.85378721186429 0.52949281115808 0.75491935784625 15.999 > 69 71 O 0.62211254293573 0.44708382750786 0.18837719496793 15.999 > 71 72 O 0.62211254293573 0.44708382750786 0.68837719496793 15.999 > 71 73 O 0.37788745706427 0.44708382750786 0.06162280503207 15.999 > 73 74 O 0.37788745706427 0.44708382750786 0.56162280503207 15.999 > 73 75 O 0.42178845980500 0.74984897186847 0.48323372793468 15.999 > 75 76 O 0.42178845980500 0.74984897186847 0.98323372793468 15.999 > 75 77 O 0.37788745706427 0.55291617249214 0.31162280503207 15.999 > 77 78 O 0.37788745706427 0.55291617249214 0.81162280503207 15.999 > 77 79 O 0.57821154019500 0.74984897186847 0.26676627206532 15.999 > 79 80 O 0.57821154019500 0.74984897186847 0.76676627206532 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2355465 0.0000000 0.0000000 0.0000000 4.9629742 0.0000000 0.0000000 0.0000000 5.5985854 -------------------------- Born effective charges -------------------------- 1 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 2 Cd 2.6757732 -0.0000000 -0.0844783 0.0000000 2.1438965 0.0000000 0.0046344 -0.0000000 2.6508914 3 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 4 Cd 2.6757732 -0.0000000 0.0844783 0.0000000 2.1438965 0.0000000 -0.0046344 -0.0000000 2.6508914 5 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 6 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 7 Ge 4.3407777 -0.0000000 0.1320523 0.0000000 3.5503917 0.0000000 0.1990827 -0.0000000 3.1587827 8 Ge 4.3407777 -0.0000000 -0.1320523 0.0000000 3.5503917 0.0000000 -0.1990827 -0.0000000 3.1587827 9 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 10 Bi 3.7536402 0.4896793 -0.2706941 0.2601163 3.6885602 -0.2913058 -0.2705457 0.0693560 4.9415832 11 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 12 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 13 Bi 3.7536402 -0.4896793 -0.2706941 -0.2601163 3.6885602 0.2913058 -0.2705457 -0.0693560 4.9415832 14 Bi 3.7536402 -0.4896793 0.2706941 -0.2601163 3.6885602 -0.2913058 0.2705457 0.0693560 4.9415832 15 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 16 Bi 3.7536402 0.4896793 0.2706941 0.2601163 3.6885602 0.2913058 0.2705457 -0.0693560 4.9415832 17 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 18 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 19 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 20 O -2.5109189 -0.4518807 -0.1426219 -0.6121295 -2.2425147 -0.1415918 -0.3131621 -0.2661428 -2.2805255 21 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 22 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 23 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 24 O -2.0741753 0.1771511 0.3099421 0.2539197 -1.9905022 0.5310059 0.2728564 1.1682415 -3.0693180 25 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 26 O -2.6768215 1.0454873 0.6062204 0.9663986 -2.3026874 0.0711265 0.6517492 0.4350836 -2.4965769 27 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 28 O -2.0741753 0.1771511 -0.3099421 0.2539197 -1.9905022 -0.5310059 -0.2728564 -1.1682415 -3.0693180 29 O -2.5109189 0.4518807 -0.1426219 0.6121295 -2.2425147 0.1415918 -0.3131621 0.2661428 -2.2805255 30 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 31 O -2.6768215 -1.0454873 0.6062204 -0.9663986 -2.3026874 -0.0711265 0.6517492 -0.4350836 -2.4965769 32 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 33 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 34 O -2.0741753 -0.1771511 0.3099421 -0.2539197 -1.9905022 -0.5310059 0.2728564 -1.1682415 -3.0693180 35 O -2.0741753 -0.1771511 -0.3099421 -0.2539197 -1.9905022 0.5310059 -0.2728564 1.1682415 -3.0693180 36 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 37 O -2.6768215 1.0454873 -0.6062204 0.9663986 -2.3026874 -0.0711265 -0.6517492 -0.4350836 -2.4965769 38 O -2.5109189 0.4518807 0.1426219 0.6121295 -2.2425147 -0.1415918 0.3131621 -0.2661428 -2.2805255 39 O -2.6768215 -1.0454873 -0.6062204 -0.9663986 -2.3026874 0.0711265 -0.6517492 0.4350836 -2.4965769 40 O -2.5109189 -0.4518807 0.1426219 -0.6121295 -2.2425147 0.1415918 0.3131621 0.2661428 -2.2805255 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 9 ] 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: 0.49, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.484 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.891 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 8.654 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.826 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 10.069 ( 0.000 0.000 0.000) 0.000 10.278 ( 0.000 0.000 0.000) 0.000 10.424 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.771 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.216 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 11.707 ( 0.000 0.000 0.000) 0.000 12.225 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.366 ( 0.000 0.000 0.000) 0.000 12.595 ( 0.000 0.000 0.000) 0.000 13.503 ( 0.000 0.000 0.000) 0.000 13.567 ( 0.000 0.000 0.000) 0.000 13.601 ( 0.000 0.000 0.000) 0.000 13.632 ( 0.000 0.000 0.000) 0.000 14.014 ( 0.000 0.000 0.000) 0.000 14.495 ( 0.000 0.000 0.000) 0.000 14.504 ( 0.000 0.000 0.000) 0.000 14.540 ( 0.000 0.000 0.000) 0.000 14.826 ( 0.000 0.000 0.000) 0.000 14.870 ( 0.000 0.000 0.000) 0.000 15.418 ( 0.000 0.000 0.000) 0.000 16.157 ( 0.000 0.000 0.000) 0.000 16.452 ( 0.000 0.000 0.000) 0.000 16.481 ( 0.000 0.000 0.000) 0.000 16.667 ( 0.000 0.000 0.000) 0.000 17.018 ( 0.000 0.000 0.000) 0.000 19.374 ( 0.000 0.000 0.000) 0.000 19.497 ( 0.000 0.000 0.000) 0.000 19.684 ( 0.000 0.000 0.000) 0.000 19.760 ( 0.000 0.000 0.000) 0.000 19.967 ( 0.000 0.000 0.000) 0.000 20.109 ( 0.000 0.000 0.000) 0.000 20.435 ( 0.000 0.000 0.000) 0.000 20.640 ( 0.000 0.000 0.000) 0.000 20.754 ( 0.000 0.000 0.000) 0.000 20.870 ( 0.000 0.000 0.000) 0.000 21.049 ( 0.000 0.000 0.000) 0.000 22.035 ( 0.000 0.000 0.000) 0.000 22.061 ( 0.000 0.000 0.000) 0.000 22.110 ( 0.000 0.000 0.000) 0.000 22.119 ( 0.000 0.000 0.000) 0.000 22.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 20.502 0.000 0.000) 20.502 0.448 ( 22.380 0.000 0.000) 22.380 0.870 ( 43.662 0.000 0.000) 43.662 1.085 ( 14.470 0.000 0.000) 14.470 1.263 ( -7.325 0.000 0.000) 7.325 1.324 ( 9.610 0.000 0.000) 9.610 1.432 ( -11.977 0.000 0.000) 11.977 1.462 ( 2.385 0.000 0.000) 2.385 1.638 ( 11.036 0.000 0.000) 11.036 1.730 ( 4.165 0.000 0.000) 4.165 1.833 ( -1.801 0.000 0.000) 1.801 1.835 ( -2.508 0.000 0.000) 2.508 1.891 ( 0.724 0.000 0.000) 0.724 2.084 ( 3.667 0.000 0.000) 3.667 2.158 ( -13.472 0.000 0.000) 13.472 2.180 ( 2.026 0.000 0.000) 2.026 2.234 ( -3.221 0.000 0.000) 3.221 2.358 ( -5.747 0.000 0.000) 5.747 2.414 ( -3.675 0.000 0.000) 3.675 2.625 ( -6.612 0.000 0.000) 6.612 2.811 ( -3.708 0.000 0.000) 3.708 2.923 ( -7.787 0.000 0.000) 7.787 2.997 ( 9.963 0.000 0.000) 9.963 3.097 ( 10.175 0.000 0.000) 10.175 3.213 ( 4.629 0.000 0.000) 4.629 3.368 ( 0.392 0.000 0.000) 0.392 3.383 ( -1.179 0.000 0.000) 1.179 3.402 ( 1.926 0.000 0.000) 1.926 3.431 ( 0.017 0.000 0.000) 0.017 3.482 ( -0.355 0.000 0.000) 0.355 3.690 ( 2.727 0.000 0.000) 2.727 3.706 ( 1.585 0.000 0.000) 1.585 3.858 ( 5.017 0.000 0.000) 5.017 3.876 ( 1.993 0.000 0.000) 1.993 4.025 ( -5.232 0.000 0.000) 5.232 4.150 ( -1.896 0.000 0.000) 1.896 4.207 ( -9.186 0.000 0.000) 9.186 4.346 ( -1.861 0.000 0.000) 1.861 4.387 ( -2.097 0.000 0.000) 2.097 4.388 ( -12.469 0.000 0.000) 12.469 4.623 ( 6.116 0.000 0.000) 6.116 4.719 ( 10.198 0.000 0.000) 10.198 4.751 ( 9.077 0.000 0.000) 9.077 4.910 ( 12.440 0.000 0.000) 12.440 4.931 ( 4.339 0.000 0.000) 4.339 4.976 ( 3.489 0.000 0.000) 3.489 5.276 ( -3.713 0.000 0.000) 3.713 5.364 ( -7.500 0.000 0.000) 7.500 5.471 ( -5.137 0.000 0.000) 5.137 5.774 ( 0.325 0.000 0.000) 0.325 5.806 ( -4.464 0.000 0.000) 4.464 5.849 ( -9.688 0.000 0.000) 9.688 6.122 ( 7.852 0.000 0.000) 7.852 6.140 ( 5.259 0.000 0.000) 5.259 6.353 ( -1.507 0.000 0.000) 1.507 6.446 ( 1.922 0.000 0.000) 1.922 6.477 ( -2.619 0.000 0.000) 2.619 6.487 ( -0.423 0.000 0.000) 0.423 6.585 ( 5.498 0.000 0.000) 5.498 7.057 ( -1.265 0.000 0.000) 1.265 7.105 ( -1.676 0.000 0.000) 1.676 7.212 ( -5.333 0.000 0.000) 5.333 7.365 ( -6.741 0.000 0.000) 6.741 7.519 ( -7.234 0.000 0.000) 7.234 7.657 ( 6.368 0.000 0.000) 6.368 7.845 ( -4.291 0.000 0.000) 4.291 8.222 ( 6.741 0.000 0.000) 6.741 8.441 ( 1.991 0.000 0.000) 1.991 8.506 ( 0.392 0.000 0.000) 0.392 8.748 ( 9.111 0.000 0.000) 9.111 8.876 ( -4.436 0.000 0.000) 4.436 9.143 ( 10.144 0.000 0.000) 10.144 9.377 ( -6.790 0.000 0.000) 6.790 9.839 ( -4.938 0.000 0.000) 4.938 9.848 ( 2.442 0.000 0.000) 2.442 10.209 ( -6.575 0.000 0.000) 6.575 10.406 ( -1.647 0.000 0.000) 1.647 10.484 ( 5.527 0.000 0.000) 5.527 10.518 ( -6.351 0.000 0.000) 6.351 10.787 ( 0.910 0.000 0.000) 0.910 11.189 ( -2.646 0.000 0.000) 2.646 11.210 ( -8.157 0.000 0.000) 8.157 11.811 ( 8.327 0.000 0.000) 8.327 12.124 ( -1.496 0.000 0.000) 1.496 12.235 ( 2.231 0.000 0.000) 2.231 12.289 ( 3.082 0.000 0.000) 3.082 12.365 ( -0.098 0.000 0.000) 0.098 12.554 ( -4.143 0.000 0.000) 4.143 13.504 ( 0.345 0.000 0.000) 0.345 13.572 ( 0.393 0.000 0.000) 0.393 13.602 ( -1.163 0.000 0.000) 1.163 13.629 ( -0.377 0.000 0.000) 0.377 14.034 ( 2.263 0.000 0.000) 2.263 14.399 ( -8.126 0.000 0.000) 8.126 14.590 ( 8.499 0.000 0.000) 8.499 14.886 ( 4.478 0.000 0.000) 4.478 14.900 ( 2.685 0.000 0.000) 2.685 15.301 ( -10.660 0.000 0.000) 10.660 15.939 ( 5.402 0.000 0.000) 5.402 16.145 ( -1.218 0.000 0.000) 1.218 16.465 ( 1.298 0.000 0.000) 1.298 16.507 ( 2.264 0.000 0.000) 2.264 16.666 ( 0.287 0.000 0.000) 0.287 16.969 ( -4.947 0.000 0.000) 4.947 19.402 ( 2.901 0.000 0.000) 2.901 19.516 ( 2.005 0.000 0.000) 2.005 19.701 ( -5.326 0.000 0.000) 5.326 19.760 ( -6.020 0.000 0.000) 6.020 20.091 ( 9.305 0.000 0.000) 9.305 20.166 ( 4.965 0.000 0.000) 4.965 20.413 ( -2.225 0.000 0.000) 2.225 20.656 ( 1.671 0.000 0.000) 1.671 20.678 ( -7.414 0.000 0.000) 7.414 20.842 ( -2.779 0.000 0.000) 2.779 22.038 ( 0.278 0.000 0.000) 0.278 22.072 ( 1.091 0.000 0.000) 1.091 22.079 ( -1.532 0.000 0.000) 1.532 22.121 ( 0.134 0.000 0.000) 0.134 22.240 ( 6.292 0.000 0.000) 6.292 22.546 ( -2.361 0.000 0.000) 2.361 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 16.578 0.000 0.000) 16.578 0.841 ( 18.783 0.000 0.000) 18.783 1.061 ( -12.775 0.000 0.000) 12.775 1.167 ( -15.612 0.000 0.000) 15.612 1.367 ( 12.039 0.000 0.000) 12.039 1.470 ( 1.918 0.000 0.000) 1.918 1.564 ( 14.924 0.000 0.000) 14.924 1.629 ( 23.891 0.000 0.000) 23.891 1.781 ( -2.719 0.000 0.000) 2.719 1.792 ( 2.381 0.000 0.000) 2.381 1.811 ( 2.580 0.000 0.000) 2.580 1.868 ( -16.108 0.000 0.000) 16.108 1.880 ( 11.639 0.000 0.000) 11.639 1.960 ( 9.659 0.000 0.000) 9.659 2.119 ( 0.792 0.000 0.000) 0.792 2.160 ( -3.823 0.000 0.000) 3.823 2.182 ( -11.464 0.000 0.000) 11.464 2.247 ( 4.731 0.000 0.000) 4.731 2.340 ( -4.558 0.000 0.000) 4.558 2.342 ( -23.784 0.000 0.000) 23.784 2.754 ( -1.002 0.000 0.000) 1.002 2.788 ( -4.550 0.000 0.000) 4.550 3.186 ( 8.975 0.000 0.000) 8.975 3.288 ( 6.713 0.000 0.000) 6.713 3.322 ( -5.219 0.000 0.000) 5.219 3.340 ( 8.374 0.000 0.000) 8.374 3.375 ( -2.144 0.000 0.000) 2.144 3.419 ( -0.499 0.000 0.000) 0.499 3.444 ( 2.198 0.000 0.000) 2.198 3.475 ( -0.875 0.000 0.000) 0.875 3.733 ( 1.314 0.000 0.000) 1.314 3.735 ( 1.017 0.000 0.000) 1.017 3.942 ( 3.901 0.000 0.000) 3.901 3.963 ( 1.851 0.000 0.000) 1.851 3.977 ( 6.825 0.000 0.000) 6.825 4.040 ( -7.866 0.000 0.000) 7.866 4.092 ( -4.652 0.000 0.000) 4.652 4.126 ( -12.712 0.000 0.000) 12.712 4.317 ( -0.726 0.000 0.000) 0.726 4.330 ( -2.338 0.000 0.000) 2.338 4.819 ( 12.105 0.000 0.000) 12.105 4.904 ( 5.624 0.000 0.000) 5.624 4.914 ( 7.115 0.000 0.000) 7.115 4.998 ( -4.130 0.000 0.000) 4.130 5.006 ( 5.270 0.000 0.000) 5.270 5.162 ( 10.164 0.000 0.000) 10.164 5.186 ( -10.640 0.000 0.000) 10.640 5.212 ( -0.968 0.000 0.000) 0.968 5.405 ( 1.782 0.000 0.000) 1.782 5.611 ( -14.448 0.000 0.000) 14.448 5.761 ( -0.553 0.000 0.000) 0.553 5.768 ( -0.804 0.000 0.000) 0.804 6.241 ( 4.705 0.000 0.000) 4.705 6.252 ( 6.336 0.000 0.000) 6.336 6.312 ( -2.894 0.000 0.000) 2.894 6.382 ( -6.803 0.000 0.000) 6.803 6.476 ( 0.768 0.000 0.000) 0.768 6.480 ( -0.045 0.000 0.000) 0.045 6.738 ( 9.998 0.000 0.000) 9.998 6.934 ( -9.554 0.000 0.000) 9.554 7.170 ( 1.127 0.000 0.000) 1.127 7.177 ( 7.444 0.000 0.000) 7.444 7.240 ( -5.668 0.000 0.000) 5.668 7.350 ( -9.828 0.000 0.000) 9.828 7.727 ( 1.653 0.000 0.000) 1.653 7.765 ( -3.181 0.000 0.000) 3.181 8.354 ( 6.226 0.000 0.000) 6.226 8.442 ( -2.756 0.000 0.000) 2.756 8.593 ( 8.428 0.000 0.000) 8.428 8.757 ( -7.835 0.000 0.000) 7.835 8.963 ( 12.563 0.000 0.000) 12.563 9.198 ( -11.503 0.000 0.000) 11.503 9.389 ( 14.883 0.000 0.000) 14.883 9.668 ( -12.912 0.000 0.000) 12.912 9.926 ( 5.817 0.000 0.000) 5.817 10.062 ( -8.045 0.000 0.000) 8.045 10.380 ( -0.435 0.000 0.000) 0.435 10.410 ( -3.864 0.000 0.000) 3.864 10.620 ( 8.149 0.000 0.000) 8.149 10.758 ( -4.993 0.000 0.000) 4.993 11.102 ( -1.722 0.000 0.000) 1.722 11.129 ( -3.182 0.000 0.000) 3.182 11.965 ( 7.156 0.000 0.000) 7.156 12.072 ( -4.093 0.000 0.000) 4.093 12.312 ( 5.095 0.000 0.000) 5.095 12.343 ( 2.839 0.000 0.000) 2.839 12.358 ( -0.758 0.000 0.000) 0.758 12.447 ( -6.600 0.000 0.000) 6.600 13.522 ( 1.604 0.000 0.000) 1.604 13.559 ( -1.914 0.000 0.000) 1.914 13.597 ( 0.856 0.000 0.000) 0.856 13.616 ( -0.970 0.000 0.000) 0.970 14.107 ( 5.438 0.000 0.000) 5.438 14.238 ( -8.113 0.000 0.000) 8.113 14.802 ( 13.010 0.000 0.000) 13.010 14.948 ( 1.758 0.000 0.000) 1.758 14.950 ( 1.743 0.000 0.000) 1.743 15.061 ( -13.704 0.000 0.000) 13.704 16.038 ( 4.592 0.000 0.000) 4.592 16.108 ( -2.747 0.000 0.000) 2.747 16.498 ( 2.032 0.000 0.000) 2.032 16.529 ( -0.626 0.000 0.000) 0.626 16.714 ( 5.370 0.000 0.000) 5.370 16.845 ( -7.441 0.000 0.000) 7.441 19.479 ( 5.052 0.000 0.000) 5.052 19.571 ( 3.680 0.000 0.000) 3.680 19.588 ( -6.100 0.000 0.000) 6.100 19.654 ( -5.012 0.000 0.000) 5.012 20.267 ( 5.157 0.000 0.000) 5.157 20.286 ( 10.981 0.000 0.000) 10.981 20.354 ( -3.919 0.000 0.000) 3.919 20.498 ( -10.838 0.000 0.000) 10.838 20.704 ( 3.276 0.000 0.000) 3.276 20.775 ( -3.918 0.000 0.000) 3.918 22.045 ( 0.511 0.000 0.000) 0.511 22.058 ( -0.801 0.000 0.000) 0.801 22.097 ( 1.374 0.000 0.000) 1.374 22.117 ( -0.656 0.000 0.000) 0.656 22.368 ( 6.591 0.000 0.000) 6.591 22.478 ( -4.772 0.000 0.000) 4.772 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 15.243 0.000) 15.243 0.406 ( 0.000 17.485 0.000) 17.485 0.644 ( 0.000 31.293 0.000) 31.293 0.903 ( 0.000 -2.521 0.000) 2.521 1.229 ( 0.000 -7.846 0.000) 7.846 1.361 ( 0.000 2.602 0.000) 2.602 1.372 ( 0.000 2.925 0.000) 2.925 1.595 ( 0.000 6.941 0.000) 6.941 1.600 ( 0.000 -3.840 0.000) 3.840 1.601 ( 0.000 -0.394 0.000) 0.394 1.857 ( 0.000 -0.337 0.000) 0.337 1.884 ( 0.000 0.069 0.000) 0.069 1.898 ( 0.000 4.245 0.000) 4.245 2.089 ( 0.000 6.925 0.000) 6.925 2.153 ( 0.000 -8.246 0.000) 8.246 2.205 ( 0.000 -14.873 0.000) 14.873 2.254 ( 0.000 7.294 0.000) 7.294 2.330 ( 0.000 -2.865 0.000) 2.865 2.464 ( 0.000 0.131 0.000) 0.131 2.685 ( 0.000 -4.701 0.000) 4.701 2.869 ( 0.000 2.120 0.000) 2.120 2.883 ( 0.000 3.935 0.000) 3.935 2.992 ( 0.000 -0.855 0.000) 0.855 3.068 ( 0.000 6.699 0.000) 6.699 3.152 ( 0.000 -1.353 0.000) 1.353 3.355 ( 0.000 -1.772 0.000) 1.772 3.377 ( 0.000 -0.956 0.000) 0.956 3.382 ( 0.000 -0.959 0.000) 0.959 3.425 ( 0.000 0.933 0.000) 0.933 3.491 ( 0.000 -0.665 0.000) 0.665 3.639 ( 0.000 -1.558 0.000) 1.558 3.676 ( 0.000 -1.298 0.000) 1.298 3.827 ( 0.000 1.717 0.000) 1.717 3.861 ( 0.000 0.247 0.000) 0.247 4.006 ( 0.000 -1.050 0.000) 1.050 4.184 ( 0.000 -0.643 0.000) 0.643 4.283 ( 0.000 -5.213 0.000) 5.213 4.296 ( 0.000 -4.930 0.000) 4.930 4.442 ( 0.000 5.008 0.000) 5.008 4.522 ( 0.000 2.531 0.000) 2.531 4.667 ( 0.000 1.404 0.000) 1.404 4.741 ( 0.000 9.859 0.000) 9.859 4.787 ( 0.000 -4.819 0.000) 4.819 4.888 ( 0.000 10.138 0.000) 10.138 5.048 ( 0.000 7.343 0.000) 7.343 5.147 ( 0.000 -0.767 0.000) 0.767 5.237 ( 0.000 9.177 0.000) 9.177 5.314 ( 0.000 -0.582 0.000) 0.582 5.491 ( 0.000 -3.666 0.000) 3.666 5.680 ( 0.000 1.644 0.000) 1.644 5.743 ( 0.000 -1.468 0.000) 1.468 5.802 ( 0.000 -7.009 0.000) 7.009 5.886 ( 0.000 -1.569 0.000) 1.569 6.090 ( 0.000 0.866 0.000) 0.866 6.377 ( 0.000 -2.707 0.000) 2.707 6.388 ( 0.000 -1.903 0.000) 1.903 6.398 ( 0.000 2.105 0.000) 2.105 6.522 ( 0.000 2.452 0.000) 2.452 6.556 ( 0.000 3.617 0.000) 3.617 6.930 ( 0.000 -16.809 0.000) 16.809 7.013 ( 0.000 -3.598 0.000) 3.598 7.052 ( 0.000 -6.132 0.000) 6.132 7.504 ( 0.000 5.378 0.000) 5.378 7.628 ( 0.000 5.666 0.000) 5.666 7.769 ( 0.000 5.405 0.000) 5.405 8.037 ( 0.000 6.072 0.000) 6.072 8.181 ( 0.000 7.898 0.000) 7.898 8.508 ( 0.000 0.711 0.000) 0.711 8.681 ( 0.000 2.114 0.000) 2.114 8.868 ( 0.000 -5.114 0.000) 5.114 9.086 ( 0.000 4.898 0.000) 4.898 9.394 ( 0.000 -4.775 0.000) 4.775 9.498 ( 0.000 -11.153 0.000) 11.153 9.791 ( 0.000 -8.737 0.000) 8.737 9.945 ( 0.000 6.890 0.000) 6.890 10.084 ( 0.000 1.654 0.000) 1.654 10.231 ( 0.000 -4.012 0.000) 4.012 10.436 ( 0.000 -10.070 0.000) 10.070 10.489 ( 0.000 6.657 0.000) 6.657 10.908 ( 0.000 8.442 0.000) 8.442 11.149 ( 0.000 -0.392 0.000) 0.392 11.231 ( 0.000 1.346 0.000) 1.346 11.308 ( 0.000 -0.736 0.000) 0.736 11.481 ( 0.000 -19.054 0.000) 19.054 12.298 ( 0.000 6.553 0.000) 6.553 12.325 ( 0.000 5.133 0.000) 5.133 12.378 ( 0.000 1.117 0.000) 1.117 12.627 ( 0.000 -1.917 0.000) 1.917 13.508 ( 0.000 0.520 0.000) 0.520 13.560 ( 0.000 -0.674 0.000) 0.674 13.598 ( 0.000 -0.321 0.000) 0.321 13.617 ( 0.000 -1.209 0.000) 1.209 14.417 ( 0.000 -2.051 0.000) 2.051 14.514 ( 0.000 -2.362 0.000) 2.362 14.641 ( 0.000 7.442 0.000) 7.442 14.834 ( 0.000 0.790 0.000) 0.790 14.869 ( 0.000 -0.317 0.000) 0.317 14.928 ( 0.000 -1.730 0.000) 1.730 15.489 ( 0.000 6.817 0.000) 6.817 16.079 ( 0.000 -7.366 0.000) 7.366 16.459 ( 0.000 0.629 0.000) 0.629 16.482 ( 0.000 0.078 0.000) 0.078 17.010 ( 0.000 0.659 0.000) 0.659 17.025 ( 0.000 0.552 0.000) 0.552 19.402 ( 0.000 2.704 0.000) 2.704 19.539 ( 0.000 4.188 0.000) 4.188 19.650 ( 0.000 -3.159 0.000) 3.159 19.991 ( 0.000 2.387 0.000) 2.387 20.018 ( 0.000 -8.083 0.000) 8.083 20.339 ( 0.000 -7.613 0.000) 7.613 20.664 ( 0.000 2.374 0.000) 2.374 20.828 ( 0.000 5.664 0.000) 5.664 20.851 ( 0.000 -1.889 0.000) 1.889 21.072 ( 0.000 -1.800 0.000) 1.800 21.183 ( 0.000 12.160 0.000) 12.160 22.039 ( 0.000 0.379 0.000) 0.379 22.061 ( 0.000 -9.536 0.000) 9.536 22.084 ( 0.000 -1.156 0.000) 1.156 22.160 ( 0.000 2.529 0.000) 2.529 22.239 ( 0.000 0.029 0.000) 0.029 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 16.673 8.030 0.000) 18.506 0.542 ( 13.597 10.776 0.000) 17.349 1.016 ( 27.932 10.928 0.000) 29.994 1.051 ( 13.378 -3.135 0.000) 13.740 1.257 ( -0.134 -5.844 0.000) 5.846 1.313 ( 1.237 0.658 0.000) 1.401 1.392 ( -0.137 -1.102 0.000) 1.110 1.417 ( -12.111 -1.861 0.000) 12.253 1.674 ( 0.814 -5.186 0.000) 5.250 1.703 ( 10.336 6.257 0.000) 12.083 1.843 ( -1.108 0.206 0.000) 1.127 1.895 ( 0.401 -0.148 0.000) 0.428 1.922 ( 3.536 7.995 0.000) 8.742 2.009 ( -10.161 -10.140 0.000) 14.355 2.129 ( 2.684 4.410 0.000) 5.163 2.265 ( 1.298 7.146 0.000) 7.263 2.268 ( 0.389 -5.369 0.000) 5.383 2.312 ( -0.366 -4.422 0.000) 4.437 2.351 ( -8.736 0.232 0.000) 8.739 2.662 ( -6.311 -0.861 0.000) 6.370 2.838 ( -3.552 2.544 0.000) 4.369 2.885 ( -1.907 0.162 0.000) 1.914 3.005 ( 3.487 -0.426 0.000) 3.512 3.143 ( 7.254 3.003 0.000) 7.851 3.183 ( 3.798 -0.832 0.000) 3.888 3.352 ( 0.069 -1.355 0.000) 1.357 3.384 ( 1.942 -0.965 0.000) 2.169 3.400 ( 0.040 0.383 0.000) 0.386 3.452 ( 1.085 1.197 0.000) 1.616 3.481 ( 0.480 -0.308 0.000) 0.570 3.687 ( 3.630 -1.043 0.000) 3.777 3.702 ( 2.401 -0.524 0.000) 2.458 3.871 ( 4.385 1.240 0.000) 4.557 3.888 ( 2.579 0.800 0.000) 2.701 3.988 ( -1.715 -0.847 0.000) 1.913 4.151 ( -7.771 -4.376 0.000) 8.918 4.161 ( -2.562 0.216 0.000) 2.571 4.347 ( 0.170 -1.229 0.000) 1.241 4.438 ( -2.968 4.240 0.000) 5.176 4.438 ( -9.921 4.457 0.000) 10.876 4.661 ( 3.162 0.916 0.000) 3.291 4.741 ( 4.662 1.782 0.000) 4.991 4.861 ( 4.912 -2.846 0.000) 5.676 4.864 ( 2.441 12.850 0.000) 13.080 5.049 ( 4.426 7.919 0.000) 9.072 5.082 ( 2.110 6.659 0.000) 6.986 5.289 ( -2.613 0.739 0.000) 2.715 5.292 ( -4.573 -4.043 0.000) 6.104 5.465 ( -5.390 -1.028 0.000) 5.487 5.745 ( -5.365 -5.651 0.000) 7.792 5.752 ( 0.822 -1.876 0.000) 2.049 5.814 ( -6.199 -1.342 0.000) 6.342 5.899 ( 13.924 -12.359 0.000) 18.618 6.150 ( 4.253 -3.162 0.000) 5.300 6.318 ( -1.887 -4.426 0.000) 4.811 6.377 ( -0.119 -3.057 0.000) 3.059 6.465 ( 1.572 2.321 0.000) 2.803 6.499 ( -2.432 2.067 0.000) 3.191 6.581 ( 3.537 2.632 0.000) 4.409 6.881 ( -4.543 -14.956 0.000) 15.631 7.041 ( 2.930 -3.703 0.000) 4.722 7.129 ( 4.259 -7.813 0.000) 8.899 7.432 ( -6.360 5.543 0.000) 8.436 7.494 ( -9.518 5.463 0.000) 10.974 7.860 ( 5.058 9.056 0.000) 10.372 8.018 ( -2.213 11.218 0.000) 11.434 8.239 ( 5.753 3.716 0.000) 6.848 8.450 ( -3.250 0.088 0.000) 3.251 8.757 ( 7.451 0.448 0.000) 7.465 8.823 ( -4.507 -5.295 0.000) 6.954 8.869 ( -22.071 17.156 0.000) 27.955 9.203 ( 8.499 5.871 0.000) 10.330 9.329 ( -6.712 -4.795 0.000) 8.248 9.745 ( -4.941 -8.609 0.000) 9.926 9.907 ( 2.759 5.768 0.000) 6.394 10.176 ( -3.814 -2.518 0.000) 4.570 10.407 ( 7.233 -3.637 0.000) 8.096 10.470 ( 1.392 -4.387 0.000) 4.602 10.491 ( 1.758 5.670 0.000) 5.936 10.867 ( -3.789 6.659 0.000) 7.661 11.161 ( -2.395 -2.837 0.000) 3.713 11.188 ( -8.158 -3.036 0.000) 8.704 11.596 ( 8.070 -16.180 0.000) 18.080 11.634 ( 19.745 -22.874 0.000) 30.218 12.328 ( 2.350 4.466 0.000) 5.047 12.340 ( 2.049 5.855 0.000) 6.203 12.376 ( -0.306 0.910 0.000) 0.961 12.601 ( -2.752 -0.135 0.000) 2.755 13.507 ( 0.168 0.324 0.000) 0.365 13.549 ( -0.208 -1.119 0.000) 1.138 13.592 ( -0.932 -0.391 0.000) 1.011 13.613 ( -0.509 -1.278 0.000) 1.376 14.241 ( -8.931 9.850 0.000) 13.296 14.372 ( -5.190 -1.430 0.000) 5.383 14.685 ( 6.479 7.484 0.000) 9.899 14.895 ( 2.682 -0.397 0.000) 2.711 14.899 ( 4.888 1.357 0.000) 5.073 15.318 ( 0.661 -4.657 0.000) 4.704 15.535 ( 16.628 -10.464 0.000) 19.647 16.058 ( -2.290 -8.146 0.000) 8.461 16.476 ( 1.779 0.968 0.000) 2.025 16.513 ( 2.928 0.027 0.000) 2.928 16.869 ( -9.188 7.346 0.000) 11.763 16.975 ( -4.957 0.446 0.000) 4.977 19.436 ( 3.543 3.236 0.000) 4.799 19.559 ( 2.143 4.314 0.000) 4.817 19.652 ( -0.888 -1.852 0.000) 2.054 19.998 ( -5.243 2.980 0.000) 6.030 20.073 ( 6.569 -5.736 0.000) 8.721 20.251 ( -17.993 17.461 0.000) 25.073 20.322 ( -1.842 -7.284 0.000) 7.513 20.702 ( 0.827 4.551 0.000) 4.626 20.705 ( -9.997 0.584 0.000) 10.014 20.851 ( -1.767 1.251 0.000) 2.165 21.875 ( 13.483 -13.051 0.000) 18.765 22.034 ( -1.403 -7.082 0.000) 7.220 22.050 ( 0.976 0.510 0.000) 1.101 22.086 ( -0.010 -0.607 0.000) 0.607 22.255 ( 7.630 1.417 0.000) 7.760 22.377 ( 10.156 -5.587 0.000) 11.592 ======================= Grid point 7 (6/45) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 15.252 4.269 0.000) 15.838 0.834 ( 15.807 0.507 0.000) 15.815 1.087 ( -10.922 1.872 0.000) 11.081 1.135 ( -14.112 -3.137 0.000) 14.456 1.315 ( 8.458 -4.518 0.000) 9.589 1.385 ( 0.410 -6.478 0.000) 6.491 1.445 ( 9.347 -10.210 0.000) 13.843 1.565 ( 20.286 -1.270 0.000) 20.326 1.620 ( -6.886 -10.833 0.000) 12.836 1.811 ( -7.677 -1.302 0.000) 7.787 1.835 ( -1.650 -3.049 0.000) 3.467 1.855 ( -1.388 0.472 0.000) 1.466 1.998 ( 18.680 7.363 0.000) 20.078 2.033 ( 6.517 7.772 0.000) 10.142 2.164 ( 1.641 3.871 0.000) 4.204 2.169 ( -8.081 0.015 0.000) 8.081 2.222 ( -4.412 3.922 0.000) 5.903 2.302 ( 2.083 4.692 0.000) 5.133 2.321 ( -1.014 -0.882 0.000) 1.344 2.407 ( -18.994 3.497 0.000) 19.313 2.779 ( -1.158 2.414 0.000) 2.677 2.810 ( -3.912 2.275 0.000) 4.525 3.117 ( 6.368 -5.892 0.000) 8.676 3.199 ( -1.144 -6.728 0.000) 6.825 3.314 ( 5.263 0.943 0.000) 5.347 3.363 ( -0.456 -0.918 0.000) 1.026 3.410 ( 2.520 3.003 0.000) 3.920 3.426 ( 1.721 0.167 0.000) 1.729 3.467 ( 1.074 2.145 0.000) 2.398 3.487 ( -0.531 0.871 0.000) 1.020 3.744 ( 1.733 0.817 0.000) 1.916 3.745 ( 1.470 0.846 0.000) 1.696 3.921 ( 1.159 -1.850 0.000) 2.183 3.966 ( 2.765 -1.424 0.000) 3.110 4.014 ( 5.656 4.648 0.000) 7.321 4.019 ( -3.458 -1.024 0.000) 3.606 4.096 ( -3.785 1.174 0.000) 3.963 4.206 ( -12.224 7.473 0.000) 14.327 4.337 ( -0.152 1.484 0.000) 1.492 4.363 ( -3.102 3.038 0.000) 4.342 4.813 ( 9.887 -1.371 0.000) 9.981 4.879 ( 6.666 -3.481 0.000) 7.520 4.939 ( 2.739 -3.532 0.000) 4.470 4.957 ( 4.229 4.882 0.000) 6.459 5.077 ( -2.981 4.063 0.000) 5.039 5.094 ( -4.213 -4.640 0.000) 6.267 5.233 ( 0.821 2.551 0.000) 2.680 5.238 ( -1.395 2.439 0.000) 2.809 5.393 ( 2.010 -0.099 0.000) 2.013 5.567 ( -11.993 -3.279 0.000) 12.433 5.747 ( -0.811 -1.329 0.000) 1.557 5.752 ( -0.634 -1.544 0.000) 1.669 6.088 ( 6.670 -11.728 0.000) 13.492 6.177 ( -2.238 -10.217 0.000) 10.459 6.325 ( 2.079 -5.265 0.000) 5.660 6.364 ( -1.398 -2.562 0.000) 2.918 6.458 ( -0.834 3.960 0.000) 4.047 6.464 ( -0.786 5.250 0.000) 5.309 6.679 ( 5.693 -4.586 0.000) 7.311 6.783 ( -5.313 -11.119 0.000) 12.323 7.126 ( 5.706 -4.171 0.000) 7.068 7.180 ( 1.501 -4.876 0.000) 5.102 7.311 ( -5.178 5.677 0.000) 7.684 7.322 ( -7.430 4.617 0.000) 8.748 7.920 ( 1.950 14.531 0.000) 14.661 7.964 ( -2.885 15.528 0.000) 15.793 8.367 ( 6.700 1.357 0.000) 6.836 8.444 ( 0.061 -1.355 0.000) 1.357 8.652 ( -2.964 5.145 0.000) 5.938 8.713 ( -6.286 -4.258 0.000) 7.592 8.939 ( 11.002 -2.394 0.000) 11.260 9.154 ( -10.923 -4.474 0.000) 11.804 9.405 ( 11.335 1.514 0.000) 11.436 9.606 ( -9.326 -4.780 0.000) 10.479 9.994 ( 5.881 5.892 0.000) 8.324 10.102 ( -4.664 2.863 0.000) 5.473 10.438 ( -0.031 4.957 0.000) 4.957 10.457 ( -1.902 3.391 0.000) 3.888 10.615 ( 8.631 0.341 0.000) 8.638 10.770 ( -6.841 1.931 0.000) 7.108 11.082 ( -1.860 -2.398 0.000) 3.035 11.104 ( -2.976 -2.565 0.000) 3.929 11.736 ( 6.068 -16.672 0.000) 17.742 11.798 ( 0.679 -19.093 0.000) 19.105 12.353 ( 0.905 1.468 0.000) 1.724 12.367 ( -0.605 0.746 0.000) 0.960 12.421 ( 5.368 5.883 0.000) 7.964 12.524 ( -5.087 3.270 0.000) 6.048 13.522 ( 1.415 -0.016 0.000) 1.415 13.552 ( -0.844 -0.897 0.000) 1.232 13.573 ( 0.230 -1.118 0.000) 1.142 13.596 ( -1.304 -1.540 0.000) 2.018 14.184 ( 1.335 5.344 0.000) 5.508 14.257 ( -5.700 1.402 0.000) 5.870 14.864 ( 10.005 4.613 0.000) 11.018 14.939 ( 1.004 -0.349 0.000) 1.063 14.982 ( 4.351 4.045 0.000) 5.940 15.151 ( -11.716 7.480 0.000) 13.900 15.833 ( 11.296 -15.082 0.000) 18.843 15.987 ( -5.471 -10.622 0.000) 11.948 16.523 ( 2.892 1.816 0.000) 3.415 16.559 ( 0.386 1.241 0.000) 1.300 16.772 ( 0.246 4.233 0.000) 4.240 16.857 ( -6.675 0.817 0.000) 6.725 19.525 ( 5.205 3.788 0.000) 6.438 19.609 ( -3.402 1.478 0.000) 3.709 19.624 ( 5.109 5.445 0.000) 7.467 19.777 ( -11.133 9.973 0.000) 14.947 20.197 ( 4.362 -4.976 0.000) 6.617 20.265 ( 10.330 -2.536 0.000) 10.637 20.271 ( -3.369 -6.399 0.000) 7.232 20.486 ( -12.187 -2.376 0.000) 12.417 20.738 ( 2.678 3.017 0.000) 4.034 20.798 ( -3.365 1.920 0.000) 3.874 21.984 ( 2.302 -7.157 0.000) 7.519 22.013 ( -1.052 -6.221 0.000) 6.309 22.069 ( 0.896 0.171 0.000) 0.912 22.082 ( -0.452 -0.381 0.000) 0.591 22.396 ( 6.322 2.051 0.000) 6.647 22.468 ( -0.422 -0.729 0.000) 0.842 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 15.978 0.000) 15.978 0.672 ( 0.000 9.393 0.000) 9.393 0.832 ( 0.000 -4.455 0.000) 4.455 0.956 ( 0.000 -15.972 0.000) 15.972 1.207 ( 0.000 23.385 0.000) 23.385 1.478 ( 0.000 9.314 0.000) 9.314 1.483 ( 0.000 6.179 0.000) 6.179 1.486 ( 0.000 -7.745 0.000) 7.745 1.573 ( 0.000 -2.792 0.000) 2.792 1.768 ( 0.000 9.864 0.000) 9.864 1.784 ( 0.000 -14.154 0.000) 14.154 1.887 ( 0.000 0.204 0.000) 0.204 1.915 ( 0.000 -6.276 0.000) 6.276 1.968 ( 0.000 -10.022 0.000) 10.022 2.030 ( 0.000 8.545 0.000) 8.545 2.207 ( 0.000 -8.445 0.000) 8.445 2.274 ( 0.000 11.123 0.000) 11.123 2.392 ( 0.000 5.619 0.000) 5.619 2.461 ( 0.000 -1.360 0.000) 1.360 2.505 ( 0.000 -11.388 0.000) 11.388 2.920 ( 0.000 2.729 0.000) 2.729 2.966 ( 0.000 -1.817 0.000) 1.817 3.002 ( 0.000 6.236 0.000) 6.236 3.103 ( 0.000 -3.775 0.000) 3.775 3.218 ( 0.000 7.071 0.000) 7.071 3.314 ( 0.000 -2.757 0.000) 2.757 3.355 ( 0.000 -0.844 0.000) 0.844 3.357 ( 0.000 -1.068 0.000) 1.068 3.447 ( 0.000 1.207 0.000) 1.207 3.471 ( 0.000 -1.199 0.000) 1.199 3.617 ( 0.000 -0.058 0.000) 0.058 3.640 ( 0.000 -1.986 0.000) 1.986 3.859 ( 0.000 1.197 0.000) 1.197 3.868 ( 0.000 0.222 0.000) 0.222 4.031 ( 0.000 3.913 0.000) 3.913 4.151 ( 0.000 -7.305 0.000) 7.305 4.177 ( 0.000 0.310 0.000) 0.310 4.211 ( 0.000 -3.198 0.000) 3.198 4.563 ( 0.000 6.594 0.000) 6.594 4.585 ( 0.000 3.774 0.000) 3.774 4.656 ( 0.000 -2.643 0.000) 2.643 4.686 ( 0.000 -5.591 0.000) 5.591 4.951 ( 0.000 10.180 0.000) 10.180 5.078 ( 0.000 7.990 0.000) 7.990 5.105 ( 0.000 -4.599 0.000) 4.599 5.168 ( 0.000 1.847 0.000) 1.847 5.286 ( 0.000 0.240 0.000) 0.240 5.369 ( 0.000 -4.435 0.000) 4.435 5.531 ( 0.000 14.538 0.000) 14.538 5.705 ( 0.000 -3.490 0.000) 3.490 5.726 ( 0.000 3.689 0.000) 3.689 5.756 ( 0.000 3.361 0.000) 3.361 5.837 ( 0.000 -3.523 0.000) 3.523 5.932 ( 0.000 -14.283 0.000) 14.283 6.397 ( 0.000 3.116 0.000) 3.116 6.405 ( 0.000 4.518 0.000) 4.518 6.430 ( 0.000 0.331 0.000) 0.331 6.568 ( 0.000 -0.678 0.000) 0.678 6.597 ( 0.000 0.397 0.000) 0.397 6.604 ( 0.000 -11.603 0.000) 11.603 6.945 ( 0.000 -2.402 0.000) 2.402 6.949 ( 0.000 -3.159 0.000) 3.159 7.625 ( 0.000 5.893 0.000) 5.893 7.695 ( 0.000 -0.168 0.000) 0.168 7.900 ( 0.000 6.929 0.000) 6.929 8.018 ( 0.000 -4.443 0.000) 4.443 8.462 ( 0.000 15.132 0.000) 15.132 8.569 ( 0.000 6.029 0.000) 6.029 8.676 ( 0.000 -4.857 0.000) 4.857 8.726 ( 0.000 -8.557 0.000) 8.557 9.198 ( 0.000 3.888 0.000) 3.888 9.279 ( 0.000 -5.770 0.000) 5.770 9.367 ( 0.000 2.561 0.000) 2.561 9.563 ( 0.000 -12.868 0.000) 12.868 10.060 ( 0.000 4.819 0.000) 4.819 10.140 ( 0.000 4.174 0.000) 4.174 10.147 ( 0.000 -4.204 0.000) 4.204 10.256 ( 0.000 -7.572 0.000) 7.572 10.698 ( 0.000 14.527 0.000) 14.527 11.024 ( 0.000 -5.657 0.000) 5.657 11.088 ( 0.000 -9.900 0.000) 9.900 11.127 ( 0.000 -2.096 0.000) 2.096 11.262 ( 0.000 1.634 0.000) 1.634 11.290 ( 0.000 -1.119 0.000) 1.119 12.394 ( 0.000 1.680 0.000) 1.680 12.400 ( 0.000 0.760 0.000) 0.760 12.443 ( 0.000 7.201 0.000) 7.201 12.563 ( 0.000 -4.632 0.000) 4.632 13.523 ( 0.000 0.927 0.000) 0.927 13.543 ( 0.000 -1.021 0.000) 1.021 13.592 ( 0.000 -0.133 0.000) 0.133 13.597 ( 0.000 -0.673 0.000) 0.673 14.413 ( 0.000 1.360 0.000) 1.360 14.458 ( 0.000 -2.883 0.000) 2.883 14.772 ( 0.000 5.299 0.000) 5.299 14.846 ( 0.000 -2.253 0.000) 2.253 14.856 ( 0.000 1.462 0.000) 1.462 14.890 ( 0.000 -1.916 0.000) 1.916 15.668 ( 0.000 10.648 0.000) 10.648 15.889 ( 0.000 -11.039 0.000) 11.039 16.473 ( 0.000 0.642 0.000) 0.642 16.481 ( 0.000 -0.203 0.000) 0.203 17.025 ( 0.000 0.679 0.000) 0.679 17.032 ( 0.000 -0.001 0.000) 0.001 19.475 ( 0.000 4.470 0.000) 4.470 19.569 ( 0.000 -4.724 0.000) 4.724 19.659 ( 0.000 7.701 0.000) 7.701 19.834 ( 0.000 -9.609 0.000) 9.609 20.063 ( 0.000 4.933 0.000) 4.933 20.186 ( 0.000 -7.261 0.000) 7.261 20.727 ( 0.000 3.644 0.000) 3.644 20.798 ( 0.000 -3.291 0.000) 3.291 20.937 ( 0.000 4.920 0.000) 4.920 21.020 ( 0.000 -3.418 0.000) 3.418 21.478 ( 0.000 16.554 0.000) 16.554 21.805 ( 0.000 -15.505 0.000) 15.505 22.050 ( 0.000 0.666 0.000) 0.666 22.065 ( 0.000 -0.858 0.000) 0.858 22.207 ( 0.000 1.988 0.000) 1.988 22.234 ( 0.000 -0.717 0.000) 0.717 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 10.354 12.452 0.000) 16.194 0.785 ( 7.640 10.536 0.000) 13.015 0.967 ( 11.347 -5.312 0.000) 12.529 1.019 ( 6.125 -13.680 0.000) 14.988 1.216 ( 0.474 8.232 0.000) 8.246 1.347 ( -11.151 -5.192 0.000) 12.300 1.392 ( -3.649 6.862 0.000) 7.772 1.497 ( -0.282 9.694 0.000) 9.698 1.545 ( -4.414 -7.447 0.000) 8.657 1.733 ( -3.026 -12.345 0.000) 12.711 1.867 ( 8.686 8.766 0.000) 12.341 1.886 ( -2.263 -0.725 0.000) 2.376 1.889 ( 0.789 0.789 0.000) 1.116 2.079 ( 7.736 -10.733 0.000) 13.230 2.088 ( 5.097 7.567 0.000) 9.124 2.218 ( 1.034 -5.686 0.000) 5.779 2.247 ( -1.502 6.801 0.000) 6.965 2.349 ( -5.958 -2.388 0.000) 6.418 2.412 ( 0.933 7.091 0.000) 7.152 2.554 ( -0.444 -7.476 0.000) 7.489 2.901 ( -2.855 3.450 0.000) 4.478 2.949 ( -3.098 1.103 0.000) 3.288 2.992 ( -0.156 2.435 0.000) 2.440 3.092 ( -0.667 -4.868 0.000) 4.914 3.264 ( 4.120 4.363 0.000) 6.000 3.321 ( 0.979 -1.840 0.000) 2.084 3.377 ( 2.510 0.364 0.000) 2.536 3.393 ( 2.758 -0.922 0.000) 2.908 3.469 ( 1.764 0.491 0.000) 1.831 3.474 ( 0.989 -0.219 0.000) 1.013 3.666 ( 4.691 -0.259 0.000) 4.698 3.682 ( 3.934 -1.357 0.000) 4.161 3.896 ( 1.757 0.396 0.000) 1.801 3.897 ( 3.257 0.842 0.000) 3.364 4.022 ( 0.182 2.759 0.000) 2.765 4.071 ( -4.990 -3.086 0.000) 5.867 4.178 ( 0.057 2.714 0.000) 2.715 4.275 ( 3.674 -5.551 0.000) 6.657 4.524 ( -4.482 3.395 0.000) 5.622 4.526 ( -5.590 3.239 0.000) 6.461 4.686 ( 4.222 1.517 0.000) 4.486 4.732 ( 3.463 -2.781 0.000) 4.442 4.886 ( -3.782 5.218 0.000) 6.444 5.015 ( -6.650 -6.340 0.000) 9.187 5.120 ( 2.735 9.095 0.000) 9.498 5.202 ( 0.746 3.475 0.000) 3.554 5.285 ( -0.278 -0.220 0.000) 0.355 5.334 ( -5.087 -0.077 0.000) 5.087 5.485 ( -3.512 8.112 0.000) 8.839 5.645 ( -6.053 -4.815 0.000) 7.734 5.728 ( 0.012 0.822 0.000) 0.822 5.784 ( -4.900 -2.169 0.000) 5.359 5.800 ( 4.795 0.581 0.000) 4.830 5.930 ( 0.581 -13.588 0.000) 13.600 6.278 ( -4.604 1.679 0.000) 4.901 6.359 ( -2.893 -3.059 0.000) 4.210 6.541 ( 3.965 3.663 0.000) 5.398 6.550 ( -1.183 2.381 0.000) 2.658 6.598 ( -0.084 -0.975 0.000) 0.979 6.631 ( 1.437 -7.126 0.000) 7.270 6.977 ( 3.069 -1.794 0.000) 3.555 7.000 ( 4.291 -4.247 0.000) 6.037 7.546 ( -7.039 4.908 0.000) 8.581 7.584 ( -8.938 1.806 0.000) 9.119 8.009 ( 8.877 5.570 0.000) 10.480 8.086 ( 6.235 -2.108 0.000) 6.582 8.462 ( -0.057 14.896 0.000) 14.896 8.507 ( -5.100 6.410 0.000) 8.191 8.675 ( -4.640 -9.004 0.000) 10.129 8.702 ( 2.066 -7.587 0.000) 7.864 9.058 ( -13.814 6.381 0.000) 15.217 9.200 ( -7.816 -7.556 0.000) 10.871 9.349 ( 4.153 8.619 0.000) 9.567 9.544 ( -1.184 -10.651 0.000) 10.716 10.034 ( 2.332 5.771 0.000) 6.224 10.121 ( 0.377 -3.232 0.000) 3.254 10.343 ( 11.090 -1.071 0.000) 11.142 10.377 ( 7.903 -4.008 0.000) 8.861 10.692 ( -0.334 13.888 0.000) 13.892 10.995 ( -7.193 0.734 0.000) 7.230 11.011 ( -1.676 -10.568 0.000) 10.700 11.091 ( -3.048 -3.849 0.000) 4.910 11.374 ( 6.205 -3.666 0.000) 7.207 11.392 ( 9.222 -4.871 0.000) 10.429 12.387 ( -0.567 1.578 0.000) 1.677 12.394 ( -0.629 0.585 0.000) 0.859 12.463 ( 1.909 5.805 0.000) 6.111 12.560 ( -0.354 -3.679 0.000) 3.696 13.517 ( -0.255 0.625 0.000) 0.675 13.531 ( -0.611 -0.802 0.000) 1.008 13.587 ( -0.763 -0.107 0.000) 0.770 13.592 ( -0.633 -0.697 0.000) 0.942 14.345 ( -7.003 1.930 0.000) 7.264 14.359 ( -4.728 -0.152 0.000) 4.730 14.824 ( 5.407 5.207 0.000) 7.507 14.881 ( 3.205 -1.292 0.000) 3.455 14.953 ( 8.177 4.822 0.000) 9.493 15.104 ( 15.082 -10.188 0.000) 18.201 15.628 ( -3.465 10.495 0.000) 11.052 15.854 ( -3.668 -11.568 0.000) 12.136 16.496 ( 2.381 0.908 0.000) 2.549 16.509 ( 2.780 -0.399 0.000) 2.808 16.952 ( -6.483 2.226 0.000) 6.854 16.977 ( -5.297 -0.478 0.000) 5.319 19.517 ( 4.063 4.492 0.000) 6.057 19.600 ( 2.485 -3.551 0.000) 4.334 19.683 ( 2.639 8.020 0.000) 8.443 19.866 ( 2.869 -9.839 0.000) 10.249 20.078 ( 1.648 3.344 0.000) 3.728 20.177 ( -0.819 -6.535 0.000) 6.586 20.538 ( -20.421 9.694 0.000) 22.605 20.668 ( -13.442 -4.112 0.000) 14.057 20.815 ( -3.591 5.512 0.000) 6.578 20.873 ( -3.253 -0.161 0.000) 3.257 21.745 ( 12.129 0.459 0.000) 12.138 21.856 ( 3.067 -9.060 0.000) 9.565 22.064 ( 1.080 0.759 0.000) 1.320 22.077 ( 0.741 -0.543 0.000) 0.919 22.289 ( 7.830 1.774 0.000) 8.029 22.321 ( 8.296 -1.636 0.000) 8.456 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.647 5.609 0.000) 7.959 0.933 ( 9.567 5.509 0.000) 11.040 1.055 ( -6.030 -4.065 0.000) 7.272 1.088 ( -2.439 -3.103 0.000) 3.947 1.227 ( 2.674 -3.102 0.000) 4.095 1.251 ( 5.876 -6.458 0.000) 8.731 1.316 ( -4.602 0.598 0.000) 4.641 1.416 ( -8.338 -8.600 0.000) 11.979 1.604 ( 10.339 4.622 0.000) 11.325 1.720 ( 1.373 -6.290 0.000) 6.438 1.807 ( -5.713 -0.039 0.000) 5.713 1.829 ( -4.557 -1.934 0.000) 4.950 2.129 ( 13.799 5.460 0.000) 14.839 2.181 ( 1.797 0.072 0.000) 1.799 2.184 ( 4.732 5.805 0.000) 7.489 2.237 ( 1.276 3.206 0.000) 3.451 2.255 ( -0.451 -1.148 0.000) 1.234 2.292 ( 3.651 -2.149 0.000) 4.237 2.394 ( -3.579 3.782 0.000) 5.207 2.439 ( -11.671 -0.528 0.000) 11.683 2.846 ( -1.170 4.017 0.000) 4.184 2.876 ( -3.602 3.216 0.000) 4.828 3.002 ( 1.901 -3.846 0.000) 4.290 3.058 ( -3.035 -6.880 0.000) 7.520 3.335 ( 2.356 0.847 0.000) 2.504 3.348 ( 0.883 -0.612 0.000) 1.074 3.427 ( 2.044 0.247 0.000) 2.059 3.436 ( 1.337 -0.187 0.000) 1.350 3.505 ( 1.683 1.168 0.000) 2.049 3.507 ( 1.589 0.849 0.000) 1.802 3.756 ( 3.323 0.410 0.000) 3.348 3.758 ( 2.922 0.311 0.000) 2.939 3.900 ( -0.093 0.131 0.000) 0.161 3.925 ( -1.617 -2.079 0.000) 2.634 4.024 ( 1.111 1.141 0.000) 1.593 4.047 ( 0.281 -0.796 0.000) 0.845 4.213 ( 5.366 8.714 0.000) 10.234 4.331 ( 0.859 -1.477 0.000) 1.709 4.385 ( -6.806 6.547 0.000) 9.444 4.426 ( -5.011 2.191 0.000) 5.469 4.795 ( 5.805 -0.308 0.000) 5.814 4.796 ( 3.409 -2.891 0.000) 4.470 4.871 ( 0.817 -2.893 0.000) 3.006 4.899 ( -4.989 -7.101 0.000) 8.678 5.125 ( -2.537 3.769 0.000) 4.544 5.137 ( -5.110 1.706 0.000) 5.387 5.270 ( 0.243 1.671 0.000) 1.689 5.287 ( -0.207 1.260 0.000) 1.277 5.437 ( 0.095 4.228 0.000) 4.229 5.510 ( -6.719 -2.638 0.000) 7.218 5.711 ( -1.878 -1.924 0.000) 2.689 5.712 ( -1.239 -2.060 0.000) 2.404 5.907 ( 4.637 -4.414 0.000) 6.402 5.946 ( 0.252 -8.593 0.000) 8.596 6.250 ( 1.155 -0.458 0.000) 1.242 6.299 ( -3.334 -3.892 0.000) 5.125 6.550 ( 1.296 1.243 0.000) 1.796 6.583 ( -1.566 -1.304 0.000) 2.038 6.595 ( 2.251 2.562 0.000) 3.410 6.631 ( -1.305 -1.409 0.000) 1.920 7.049 ( 3.753 -2.390 0.000) 4.449 7.070 ( 2.096 -4.342 0.000) 4.821 7.415 ( -4.987 3.687 0.000) 6.202 7.423 ( -6.102 3.119 0.000) 6.853 8.183 ( 7.822 8.941 0.000) 11.880 8.210 ( 5.069 5.765 0.000) 7.677 8.423 ( -2.885 1.492 0.000) 3.248 8.439 ( -3.099 5.726 0.000) 6.511 8.610 ( 0.096 -4.062 0.000) 4.063 8.685 ( -5.303 -4.611 0.000) 7.027 8.915 ( 1.552 2.632 0.000) 3.055 9.031 ( -8.624 -7.226 0.000) 11.251 9.449 ( 4.903 2.863 0.000) 5.678 9.517 ( -2.201 -3.976 0.000) 4.544 10.106 ( 3.852 4.252 0.000) 5.737 10.142 ( 0.381 0.586 0.000) 0.699 10.492 ( 3.531 0.192 0.000) 3.537 10.493 ( 4.006 0.091 0.000) 4.007 10.714 ( 3.825 9.762 0.000) 10.485 10.840 ( -8.269 2.541 0.000) 8.650 10.991 ( 0.118 -5.392 0.000) 5.393 11.026 ( -3.231 -4.990 0.000) 5.945 11.475 ( 3.862 -6.679 0.000) 7.715 11.502 ( 1.717 -8.891 0.000) 9.056 12.379 ( -0.199 0.843 0.000) 0.866 12.381 ( -0.480 0.503 0.000) 0.695 12.507 ( 2.413 2.964 0.000) 3.822 12.545 ( -1.374 -0.758 0.000) 1.569 13.523 ( 0.939 0.201 0.000) 0.960 13.532 ( 0.490 -0.738 0.000) 0.885 13.565 ( -1.133 -0.011 0.000) 1.133 13.572 ( -1.335 -0.763 0.000) 1.537 14.261 ( -1.686 2.160 0.000) 2.740 14.276 ( -3.066 0.320 0.000) 3.083 14.921 ( 3.381 1.362 0.000) 3.645 14.935 ( 1.647 -0.264 0.000) 1.668 15.130 ( 9.763 9.533 0.000) 13.645 15.265 ( -1.272 -0.088 0.000) 1.275 15.617 ( 4.843 -2.301 0.000) 5.362 15.752 ( -6.985 -11.624 0.000) 13.562 16.554 ( 3.078 1.185 0.000) 3.299 16.568 ( 2.250 -0.195 0.000) 2.258 16.839 ( -3.542 2.263 0.000) 4.203 16.864 ( -5.297 -0.341 0.000) 5.308 19.600 ( 3.606 3.217 0.000) 4.832 19.632 ( 0.285 0.206 0.000) 0.351 19.766 ( 6.268 7.784 0.000) 9.994 19.884 ( -3.336 -2.014 0.000) 3.897 20.135 ( 3.566 -0.912 0.000) 3.681 20.159 ( -0.917 -3.883 0.000) 3.990 20.256 ( -4.426 4.353 0.000) 6.208 20.392 ( -13.377 -6.831 0.000) 15.021 20.800 ( 0.579 2.673 0.000) 2.735 20.826 ( -1.959 0.298 0.000) 1.982 21.868 ( 2.694 -2.960 0.000) 4.003 21.887 ( 0.314 -4.637 0.000) 4.648 22.080 ( 0.529 0.533 0.000) 0.751 22.084 ( 0.032 0.076 0.000) 0.082 22.431 ( 5.317 1.407 0.000) 5.500 22.453 ( 3.430 -0.821 0.000) 3.527 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 0.000 0.000 17.821) 17.821 0.403 ( 0.000 0.000 20.455) 20.455 0.804 ( 0.000 0.000 37.697) 37.697 1.108 ( 0.000 0.000 5.480) 5.480 1.255 ( 0.000 0.000 1.981) 1.981 1.496 ( 0.000 0.000 13.302) 13.302 1.503 ( 0.000 0.000 6.373) 6.373 1.517 ( 0.000 0.000 -2.362) 2.362 1.659 ( 0.000 0.000 5.136) 5.136 1.679 ( 0.000 0.000 5.163) 5.163 1.856 ( 0.000 0.000 -2.331) 2.331 1.862 ( 0.000 0.000 1.803) 1.803 1.942 ( 0.000 0.000 6.002) 6.002 1.981 ( 0.000 0.000 -10.041) 10.041 2.032 ( 0.000 0.000 1.306) 1.306 2.320 ( 0.000 0.000 -0.191) 0.191 2.460 ( 0.000 0.000 -0.987) 0.987 2.493 ( 0.000 0.000 4.997) 4.997 2.600 ( 0.000 0.000 0.614) 0.614 2.636 ( 0.000 0.000 -2.595) 2.595 2.843 ( 0.000 0.000 -1.097) 1.097 2.908 ( 0.000 0.000 3.061) 3.061 3.058 ( 0.000 0.000 -7.130) 7.130 3.082 ( 0.000 0.000 6.700) 6.700 3.270 ( 0.000 0.000 0.037) 0.037 3.289 ( 0.000 0.000 -7.366) 7.366 3.320 ( 0.000 0.000 -6.442) 6.442 3.365 ( 0.000 0.000 -3.470) 3.470 3.482 ( 0.000 0.000 -2.816) 2.816 3.536 ( 0.000 0.000 -12.215) 12.215 3.718 ( 0.000 0.000 3.080) 3.080 3.749 ( 0.000 0.000 9.347) 9.347 3.849 ( 0.000 0.000 2.909) 2.909 3.954 ( 0.000 0.000 6.011) 6.011 4.060 ( 0.000 0.000 2.673) 2.673 4.156 ( 0.000 0.000 -2.955) 2.955 4.274 ( 0.000 0.000 -0.509) 0.509 4.419 ( 0.000 0.000 5.343) 5.343 4.462 ( 0.000 0.000 -7.793) 7.793 4.521 ( 0.000 0.000 3.192) 3.192 4.594 ( 0.000 0.000 11.579) 11.579 4.612 ( 0.000 0.000 -2.996) 2.996 4.634 ( 0.000 0.000 2.019) 2.019 4.811 ( 0.000 0.000 4.676) 4.676 4.935 ( 0.000 0.000 5.320) 5.320 5.062 ( 0.000 0.000 7.051) 7.051 5.224 ( 0.000 0.000 6.964) 6.964 5.317 ( 0.000 0.000 1.038) 1.038 5.479 ( 0.000 0.000 -4.752) 4.752 5.576 ( 0.000 0.000 -5.981) 5.981 5.742 ( 0.000 0.000 -13.600) 13.600 5.769 ( 0.000 0.000 -0.481) 0.481 6.053 ( 0.000 0.000 3.962) 3.962 6.084 ( 0.000 0.000 14.484) 14.484 6.195 ( 0.000 0.000 5.054) 5.054 6.402 ( 0.000 0.000 -1.891) 1.891 6.414 ( 0.000 0.000 3.914) 3.914 6.500 ( 0.000 0.000 0.350) 0.350 6.561 ( 0.000 0.000 7.279) 7.279 7.075 ( 0.000 0.000 -2.697) 2.697 7.184 ( 0.000 0.000 1.876) 1.876 7.301 ( 0.000 0.000 -0.020) 0.020 7.304 ( 0.000 0.000 0.242) 0.242 7.512 ( 0.000 0.000 5.756) 5.756 7.523 ( 0.000 0.000 -3.184) 3.184 7.912 ( 0.000 0.000 2.252) 2.252 8.114 ( 0.000 0.000 -3.118) 3.118 8.415 ( 0.000 0.000 -1.730) 1.730 8.458 ( 0.000 0.000 -4.780) 4.780 8.690 ( 0.000 0.000 3.476) 3.476 8.825 ( 0.000 0.000 -6.180) 6.180 9.105 ( 0.000 0.000 3.816) 3.816 9.143 ( 0.000 0.000 -22.643) 22.643 9.787 ( 0.000 0.000 -8.564) 8.564 9.812 ( 0.000 0.000 -1.710) 1.710 10.069 ( 0.000 0.000 -6.391) 6.391 10.297 ( 0.000 0.000 4.156) 4.156 10.459 ( 0.000 0.000 2.736) 2.736 10.594 ( 0.000 0.000 0.487) 0.487 11.072 ( 0.000 0.000 -10.354) 10.354 11.235 ( 0.000 0.000 10.868) 10.868 11.705 ( 0.000 0.000 31.641) 31.641 11.761 ( 0.000 0.000 11.898) 11.898 12.217 ( 0.000 0.000 -0.726) 0.726 12.218 ( 0.000 0.000 -2.554) 2.554 12.338 ( 0.000 0.000 -2.404) 2.404 12.590 ( 0.000 0.000 -0.358) 0.358 13.008 ( 0.000 0.000 1.945) 1.945 13.513 ( 0.000 0.000 1.618) 1.618 13.589 ( 0.000 0.000 2.817) 2.817 13.662 ( 0.000 0.000 6.031) 6.031 14.015 ( 0.000 0.000 0.115) 0.115 14.190 ( 0.000 0.000 0.705) 0.705 14.500 ( 0.000 0.000 0.468) 0.468 14.551 ( 0.000 0.000 1.316) 1.316 14.737 ( 0.000 0.000 -7.738) 7.738 14.865 ( 0.000 0.000 -1.197) 1.197 15.414 ( 0.000 0.000 -0.265) 0.265 16.073 ( 0.000 0.000 -7.913) 7.913 16.173 ( 0.000 0.000 0.864) 0.864 16.373 ( 0.000 0.000 -7.030) 7.030 16.419 ( 0.000 0.000 -6.222) 6.222 16.659 ( 0.000 0.000 -1.453) 1.453 16.924 ( 0.000 0.000 -8.959) 8.959 19.427 ( 0.000 0.000 5.088) 5.088 19.768 ( 0.000 0.000 8.008) 8.008 19.819 ( 0.000 0.000 5.640) 5.640 19.956 ( 0.000 0.000 -1.083) 1.083 20.138 ( 0.000 0.000 2.857) 2.857 20.443 ( 0.000 0.000 0.383) 0.383 20.695 ( 0.000 0.000 5.230) 5.230 20.726 ( 0.000 0.000 -1.450) 1.450 20.727 ( 0.000 0.000 -2.619) 2.619 20.873 ( 0.000 0.000 0.429) 0.429 21.038 ( 0.000 0.000 -1.101) 1.101 21.979 ( 0.000 0.000 -6.543) 6.543 22.058 ( 0.000 0.000 -0.226) 0.226 22.111 ( 0.000 0.000 0.158) 0.158 22.118 ( 0.000 0.000 -0.049) 0.049 22.125 ( 0.000 0.000 -2.934) 2.934 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 18.739 0.000 11.649) 22.065 0.636 ( 17.588 0.000 13.818) 22.367 1.108 ( 24.628 0.000 20.779) 32.222 1.178 ( 8.259 0.000 7.528) 11.175 1.332 ( 7.134 0.000 0.567) 7.156 1.438 ( -3.542 0.000 13.829) 14.275 1.440 ( -8.054 0.000 0.086) 8.054 1.529 ( 1.446 0.000 5.415) 5.605 1.686 ( 4.775 0.000 2.290) 5.296 1.741 ( 3.537 0.000 1.463) 3.828 1.844 ( -0.735 0.000 2.750) 2.846 1.859 ( -1.405 0.000 -2.075) 2.506 1.909 ( -0.778 0.000 6.218) 6.266 1.981 ( 1.860 0.000 -6.154) 6.429 2.105 ( 3.827 0.000 2.399) 4.516 2.285 ( -4.554 0.000 0.839) 4.630 2.363 ( -5.998 0.000 0.882) 6.062 2.415 ( -12.956 0.000 7.383) 14.912 2.465 ( -3.708 0.000 4.779) 6.049 2.618 ( -4.543 0.000 -0.395) 4.560 2.767 ( -5.881 0.000 -3.799) 7.001 2.959 ( -13.199 0.000 -0.182) 13.200 3.011 ( 8.640 0.000 1.287) 8.735 3.121 ( 5.376 0.000 -0.977) 5.464 3.198 ( 5.321 0.000 2.533) 5.893 3.290 ( 0.315 0.000 -6.823) 6.830 3.354 ( 2.627 0.000 -5.918) 6.475 3.402 ( -3.963 0.000 -1.907) 4.398 3.421 ( 1.132 0.000 -1.563) 1.930 3.474 ( -1.152 0.000 -2.854) 3.078 3.640 ( -2.912 0.000 1.030) 3.089 3.782 ( -1.622 0.000 2.921) 3.341 3.912 ( 6.388 0.000 4.066) 7.572 3.916 ( 1.343 0.000 5.223) 5.393 4.027 ( -4.320 0.000 2.171) 4.834 4.153 ( -0.120 0.000 0.340) 0.361 4.268 ( -9.501 0.000 4.373) 10.460 4.318 ( 3.709 0.000 2.781) 4.636 4.426 ( -11.268 0.000 3.743) 11.874 4.485 ( 1.115 0.000 -2.740) 2.958 4.589 ( 1.568 0.000 6.229) 6.423 4.737 ( 11.719 0.000 -0.375) 11.725 4.772 ( 10.991 0.000 4.396) 11.838 4.925 ( 11.250 0.000 3.168) 11.688 4.990 ( 4.058 0.000 4.659) 6.179 5.098 ( 2.323 0.000 7.219) 7.583 5.249 ( -5.500 0.000 -2.331) 5.974 5.367 ( -3.954 0.000 1.505) 4.231 5.454 ( -2.228 0.000 -1.148) 2.507 5.712 ( -4.111 0.000 -10.628) 11.395 5.769 ( 0.074 0.000 -0.419) 0.426 5.921 ( -6.372 0.000 8.760) 10.832 5.974 ( 27.153 0.000 -22.007) 34.951 6.200 ( 1.139 0.000 3.401) 3.587 6.220 ( 7.285 0.000 3.010) 7.883 6.374 ( -1.080 0.000 1.902) 2.187 6.455 ( 2.399 0.000 1.066) 2.625 6.476 ( -3.148 0.000 -0.315) 3.164 6.606 ( 4.290 0.000 4.288) 6.066 7.073 ( -3.144 0.000 1.317) 3.408 7.141 ( -1.407 0.000 -0.785) 1.611 7.232 ( -3.908 0.000 1.981) 4.382 7.326 ( 0.564 0.000 -3.947) 3.987 7.426 ( -7.379 0.000 5.184) 9.018 7.605 ( 5.123 0.000 -5.081) 7.215 7.859 ( -5.092 0.000 1.204) 5.233 8.192 ( 6.775 0.000 -3.004) 7.411 8.420 ( 0.629 0.000 -2.499) 2.577 8.477 ( 2.622 0.000 -2.737) 3.790 8.749 ( 5.677 0.000 0.513) 5.700 8.826 ( -1.570 0.000 -3.973) 4.272 9.111 ( -3.315 0.000 -20.468) 20.735 9.160 ( 6.715 0.000 1.008) 6.790 9.755 ( -3.992 0.000 -7.866) 8.821 9.761 ( -1.650 0.000 -3.965) 4.294 10.046 ( -4.349 0.000 -10.521) 11.384 10.424 ( 11.213 0.000 2.671) 11.526 10.436 ( -2.137 0.000 2.424) 3.232 10.524 ( -6.288 0.000 0.633) 6.320 11.019 ( -5.646 0.000 -8.624) 10.308 11.224 ( -0.696 0.000 13.593) 13.611 11.479 ( -11.876 0.000 27.450) 29.909 11.969 ( 11.003 0.000 17.054) 20.295 12.229 ( 2.260 0.000 -1.029) 2.484 12.255 ( 2.465 0.000 -2.912) 3.815 12.339 ( 0.121 0.000 -2.133) 2.136 12.554 ( -3.652 0.000 0.123) 3.654 12.696 ( -22.669 0.000 19.283) 29.761 13.534 ( 1.650 0.000 0.861) 1.861 13.595 ( 0.176 0.000 3.026) 3.031 13.667 ( 0.798 0.000 8.171) 8.210 13.976 ( -13.312 0.000 19.836) 23.889 14.033 ( 2.099 0.000 -0.063) 2.100 14.394 ( -8.466 0.000 -0.639) 8.490 14.595 ( 7.543 0.000 0.790) 7.584 14.813 ( 5.532 0.000 -5.873) 8.068 14.892 ( 2.300 0.000 -1.610) 2.807 15.324 ( -10.544 0.000 1.448) 10.643 15.978 ( -5.513 0.000 2.948) 6.252 16.064 ( -1.163 0.000 -7.557) 7.646 16.391 ( 1.947 0.000 -6.839) 7.111 16.453 ( 3.065 0.000 -5.482) 6.281 16.642 ( -1.363 0.000 -2.619) 2.952 16.878 ( -4.656 0.000 -8.670) 9.841 19.455 ( 2.878 0.000 5.056) 5.817 19.683 ( -3.669 0.000 9.518) 10.201 19.756 ( -5.547 0.000 5.261) 7.645 19.981 ( -15.501 0.000 15.325) 21.798 20.102 ( 5.459 0.000 2.660) 6.072 20.200 ( 5.318 0.000 3.328) 6.274 20.434 ( -1.149 0.000 1.486) 1.878 20.666 ( -7.142 0.000 -1.238) 7.249 20.696 ( 0.365 0.000 3.971) 3.988 20.846 ( -2.693 0.000 0.508) 2.740 21.946 ( 21.322 0.000 -26.411) 33.944 22.004 ( 5.791 0.000 -10.479) 11.972 22.069 ( 1.078 0.000 -0.237) 1.104 22.088 ( 1.758 0.000 -1.725) 2.463 22.120 ( 0.065 0.000 -0.124) 0.140 22.192 ( 4.699 0.000 -5.565) 7.284 ======================= Grid point 27 (12/45) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 17.271 0.000 8.287) 19.156 0.941 ( 14.087 0.000 12.929) 19.121 1.170 ( -9.086 0.000 9.587) 13.209 1.220 ( -13.437 0.000 5.121) 14.379 1.443 ( 8.954 0.000 6.455) 11.038 1.519 ( 10.494 0.000 -3.873) 11.186 1.534 ( -0.085 0.000 5.619) 5.620 1.672 ( 18.880 0.000 5.001) 19.531 1.700 ( -6.820 0.000 -8.810) 11.141 1.804 ( 3.623 0.000 -0.122) 3.625 1.826 ( -1.937 0.000 3.687) 4.165 1.834 ( 0.397 0.000 2.148) 2.185 1.975 ( 10.792 0.000 7.944) 13.400 2.062 ( 5.010 0.000 0.935) 5.096 2.148 ( 2.003 0.000 3.735) 4.238 2.160 ( -6.250 0.000 1.173) 6.360 2.223 ( -7.663 0.000 4.402) 8.837 2.309 ( 0.132 0.000 2.816) 2.819 2.363 ( -20.636 0.000 2.902) 20.839 2.370 ( -5.312 0.000 5.413) 7.584 2.716 ( 0.477 0.000 -3.305) 3.339 2.775 ( -5.897 0.000 -1.743) 6.149 3.176 ( 7.759 0.000 -1.171) 7.847 3.247 ( 6.748 0.000 -3.000) 7.384 3.278 ( -2.560 0.000 -4.246) 4.958 3.316 ( 3.432 0.000 -1.878) 3.912 3.371 ( -0.337 0.000 -2.141) 2.167 3.399 ( 1.921 0.000 -5.156) 5.503 3.407 ( -1.693 0.000 -1.277) 2.121 3.436 ( -2.283 0.000 -3.435) 4.124 3.638 ( 2.522 0.000 -3.728) 4.500 3.714 ( -4.628 0.000 -2.869) 5.445 3.963 ( 1.861 0.000 2.796) 3.359 3.991 ( 1.785 0.000 4.172) 4.538 4.042 ( 6.562 0.000 4.039) 7.706 4.113 ( -4.929 0.000 5.622) 7.477 4.135 ( -2.653 0.000 3.653) 4.515 4.199 ( -10.670 0.000 6.897) 12.705 4.381 ( 2.934 0.000 6.834) 7.438 4.444 ( -3.696 0.000 7.998) 8.811 4.746 ( 12.750 0.000 -4.194) 13.423 4.939 ( 8.138 0.000 2.690) 8.571 4.988 ( 8.531 0.000 6.362) 10.642 4.993 ( -11.554 0.000 -2.279) 11.776 5.042 ( 2.839 0.000 2.933) 4.082 5.179 ( 11.502 0.000 3.366) 11.984 5.220 ( -10.007 0.000 3.492) 10.599 5.253 ( 3.630 0.000 2.119) 4.204 5.418 ( 0.575 0.000 1.395) 1.509 5.568 ( -10.560 0.000 -3.648) 11.172 5.777 ( 1.174 0.000 1.156) 1.647 5.824 ( -3.760 0.000 4.808) 6.103 6.255 ( 4.723 0.000 -0.060) 4.723 6.255 ( 5.717 0.000 -2.176) 6.117 6.310 ( -0.323 0.000 -2.451) 2.472 6.373 ( -6.934 0.000 -1.053) 7.013 6.409 ( 5.785 0.000 -0.333) 5.795 6.480 ( -0.784 0.000 0.476) 0.917 6.725 ( 8.725 0.000 -0.454) 8.736 6.922 ( -10.606 0.000 -0.811) 10.637 7.185 ( 4.749 0.000 0.859) 4.826 7.209 ( 1.770 0.000 3.713) 4.113 7.285 ( -4.642 0.000 -2.758) 5.399 7.289 ( -6.175 0.000 4.388) 7.576 7.676 ( 3.064 0.000 -4.721) 5.628 7.752 ( -5.192 0.000 -1.619) 5.438 8.322 ( 6.026 0.000 -3.286) 6.863 8.405 ( -2.579 0.000 -3.712) 4.520 8.588 ( 8.181 0.000 -0.518) 8.198 8.741 ( -6.903 0.000 -1.320) 7.028 8.881 ( 7.551 0.000 -6.450) 9.931 9.018 ( -6.372 0.000 -14.230) 15.592 9.360 ( 13.229 0.000 -2.940) 13.551 9.609 ( -11.336 0.000 -5.681) 12.680 9.797 ( 5.002 0.000 -9.261) 10.526 9.924 ( -7.449 0.000 -10.584) 12.943 10.398 ( -1.191 0.000 1.562) 1.964 10.417 ( -3.618 0.000 0.788) 3.703 10.650 ( 11.857 0.000 -0.209) 11.859 10.864 ( -10.170 0.000 -3.791) 10.853 11.231 ( 1.841 0.000 18.263) 18.356 11.305 ( -6.260 0.000 23.532) 24.350 12.162 ( 9.636 0.000 16.962) 19.508 12.283 ( 2.211 0.000 -3.577) 4.205 12.296 ( 1.112 0.000 -4.095) 4.244 12.359 ( 3.251 0.000 0.742) 3.335 12.363 ( -12.616 0.000 19.786) 23.466 12.459 ( -5.919 0.000 1.143) 6.028 13.564 ( 1.364 0.000 1.283) 1.872 13.587 ( -0.975 0.000 2.336) 2.532 13.706 ( 3.504 0.000 12.168) 12.663 13.799 ( -6.385 0.000 16.475) 17.669 14.103 ( 5.266 0.000 -0.407) 5.282 14.231 ( -8.028 0.000 -0.706) 8.059 14.804 ( 13.225 0.000 0.380) 13.231 14.901 ( 3.136 0.000 -4.090) 5.154 14.925 ( 0.558 0.000 -2.700) 2.758 15.072 ( -14.399 0.000 1.218) 14.450 15.980 ( 2.659 0.000 -4.744) 5.439 16.031 ( -2.315 0.000 -6.993) 7.366 16.443 ( 3.262 0.000 -5.443) 6.346 16.491 ( -0.604 0.000 -3.942) 3.988 16.649 ( 3.619 0.000 -6.261) 7.232 16.762 ( -6.893 0.000 -7.889) 10.476 19.532 ( 5.035 0.000 4.996) 7.093 19.640 ( -6.154 0.000 5.011) 7.936 19.680 ( 2.715 0.000 9.001) 9.401 19.772 ( -7.083 0.000 10.560) 12.715 20.286 ( 10.754 0.000 0.090) 10.754 20.306 ( 5.309 0.000 3.727) 6.487 20.391 ( -3.419 0.000 3.285) 4.741 20.491 ( -10.485 0.000 -0.558) 10.500 20.721 ( 2.410 0.000 1.768) 2.988 20.782 ( -3.659 0.000 0.784) 3.742 22.015 ( 1.398 0.000 -3.888) 4.132 22.039 ( -1.132 0.000 -3.112) 3.311 22.094 ( 1.366 0.000 -0.256) 1.390 22.115 ( -0.694 0.000 -0.231) 0.731 22.245 ( 4.807 0.000 -12.906) 13.773 22.273 ( 2.076 0.000 -13.580) 13.738 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 10.826 11.800) 16.013 0.574 ( 0.000 12.707 14.356) 19.172 0.970 ( 0.000 15.613 26.903) 31.106 1.042 ( 0.000 -4.985 8.726) 10.050 1.242 ( 0.000 -7.180 -0.617) 7.206 1.416 ( 0.000 1.513 4.704) 4.942 1.514 ( 0.000 2.075 12.538) 12.709 1.577 ( 0.000 0.090 0.317) 0.330 1.666 ( 0.000 0.007 5.504) 5.504 1.688 ( 0.000 2.618 5.646) 6.223 1.862 ( 0.000 0.552 -1.748) 1.833 1.877 ( 0.000 0.505 1.544) 1.625 1.951 ( 0.000 3.157 4.383) 5.402 2.036 ( 0.000 1.505 -5.105) 5.322 2.096 ( 0.000 6.073 0.695) 6.113 2.258 ( 0.000 -7.239 2.777) 7.753 2.401 ( 0.000 -5.497 5.331) 7.658 2.403 ( 0.000 -7.745 2.646) 8.185 2.484 ( 0.000 -3.774 2.813) 4.707 2.665 ( 0.000 -1.181 -1.892) 2.230 2.815 ( 0.000 -1.123 -1.405) 1.799 2.929 ( 0.000 2.770 2.356) 3.636 2.978 ( 0.000 -4.929 -3.073) 5.809 3.147 ( 0.000 5.588 4.639) 7.262 3.177 ( 0.000 -3.203 -0.523) 3.245 3.292 ( 0.000 -1.733 -6.484) 6.712 3.311 ( 0.000 -0.919 -5.098) 5.180 3.355 ( 0.000 -3.214 -2.594) 4.130 3.383 ( 0.000 1.808 -3.838) 4.243 3.492 ( 0.000 -0.367 -2.667) 2.693 3.723 ( 0.000 -2.147 8.783) 9.042 3.750 ( 0.000 -0.553 5.525) 5.553 3.859 ( 0.000 0.962 1.722) 1.973 3.893 ( 0.000 -1.598 5.066) 5.313 4.051 ( 0.000 -0.242 3.949) 3.956 4.153 ( 0.000 -0.244 -2.888) 2.898 4.268 ( 0.000 -0.663 1.472) 1.614 4.345 ( 0.000 -6.320 5.255) 8.219 4.481 ( 0.000 -1.814 1.464) 2.331 4.626 ( 0.000 2.995 -4.245) 5.195 4.630 ( 0.000 2.446 9.342) 9.657 4.746 ( 0.000 8.865 1.646) 9.017 4.748 ( 0.000 3.235 -6.914) 7.633 4.924 ( 0.000 4.678 -0.389) 4.694 4.937 ( 0.000 11.642 3.905) 12.280 5.196 ( 0.000 6.989 2.053) 7.285 5.288 ( 0.000 6.074 5.299) 8.060 5.334 ( 0.000 0.530 2.408) 2.465 5.477 ( 0.000 -0.259 -1.341) 1.366 5.594 ( 0.000 1.823 -5.570) 5.861 5.724 ( 0.000 -2.253 -4.238) 4.800 5.763 ( 0.000 -1.785 -2.664) 3.207 6.065 ( 0.000 -1.711 13.540) 13.648 6.159 ( 0.000 6.049 1.657) 6.272 6.239 ( 0.000 2.741 -3.915) 4.779 6.338 ( 0.000 -4.091 -3.283) 5.245 6.409 ( 0.000 0.133 0.859) 0.869 6.552 ( 0.000 3.791 2.989) 4.828 6.586 ( 0.000 2.884 7.100) 7.664 6.933 ( 0.000 -16.546 0.733) 16.562 7.023 ( 0.000 -7.179 -2.942) 7.758 7.086 ( 0.000 -9.095 3.974) 9.925 7.458 ( 0.000 7.224 -4.032) 8.273 7.605 ( 0.000 5.788 -2.137) 6.170 7.707 ( 0.000 11.251 -0.345) 11.257 8.041 ( 0.000 3.113 -0.074) 3.114 8.169 ( 0.000 11.135 -0.848) 11.167 8.452 ( 0.000 -0.051 -5.508) 5.508 8.587 ( 0.000 10.300 -19.382) 21.948 8.733 ( 0.000 3.779 -0.082) 3.780 8.814 ( 0.000 -0.919 -5.444) 5.521 9.105 ( 0.000 -3.759 -21.878) 22.199 9.125 ( 0.000 2.916 2.012) 3.543 9.712 ( 0.000 -7.550 -7.400) 10.572 9.785 ( 0.000 -1.669 -2.697) 3.171 10.001 ( 0.000 -5.978 -8.176) 10.128 10.313 ( 0.000 1.737 5.240) 5.520 10.506 ( 0.000 4.846 1.333) 5.026 10.559 ( 0.000 -3.634 0.792) 3.719 11.032 ( 0.000 -4.520 -11.278) 12.150 11.256 ( 0.000 2.056 11.919) 12.095 11.620 ( 0.000 -11.020 16.110) 19.519 11.713 ( 0.000 1.020 33.021) 33.036 12.222 ( 0.000 -5.878 6.200) 8.543 12.282 ( 0.000 5.502 -1.452) 5.691 12.358 ( 0.000 2.107 -1.557) 2.620 12.485 ( 0.000 -13.848 20.548) 24.779 12.682 ( 0.000 -13.198 13.231) 18.689 13.519 ( 0.000 0.590 1.663) 1.765 13.575 ( 0.000 -0.999 2.276) 2.486 13.657 ( 0.000 -0.419 5.928) 5.942 13.772 ( 0.000 -9.035 11.339) 14.499 14.335 ( 0.000 4.347 -5.368) 6.908 14.521 ( 0.000 -2.727 0.713) 2.818 14.569 ( 0.000 6.314 -1.678) 6.533 14.744 ( 0.000 0.552 -7.124) 7.145 14.874 ( 0.000 0.911 -0.565) 1.072 15.360 ( 0.000 -31.475 25.172) 40.303 15.478 ( 0.000 6.017 -0.806) 6.070 16.004 ( 0.000 -6.601 -7.176) 9.751 16.425 ( 0.000 0.513 -5.799) 5.822 16.433 ( 0.000 0.577 -3.183) 3.234 16.858 ( 0.000 5.457 -11.064) 12.337 16.930 ( 0.000 0.448 -8.998) 9.009 19.459 ( 0.000 2.998 5.278) 6.070 19.696 ( 0.000 -1.952 11.418) 11.584 19.729 ( 0.000 -3.676 7.438) 8.297 20.000 ( 0.000 3.038 0.426) 3.068 20.057 ( 0.000 -7.228 3.755) 8.145 20.361 ( 0.000 -6.906 1.570) 7.082 20.695 ( 0.000 1.550 2.802) 3.202 20.805 ( 0.000 5.052 -2.005) 5.435 20.826 ( 0.000 0.024 -3.115) 3.115 20.941 ( 0.000 4.593 -6.610) 8.049 21.161 ( 0.000 11.212 -2.093) 11.406 21.933 ( 0.000 -5.963 -8.738) 10.579 22.069 ( 0.000 -1.807 -0.443) 1.860 22.085 ( 0.000 -1.162 0.114) 1.167 22.157 ( 0.000 3.871 -3.909) 5.502 22.157 ( 0.000 2.261 -0.266) 2.277 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.258 6.831 10.121) 18.024 0.714 ( 12.996 7.134 13.307) 19.922 1.125 ( 8.007 -3.850 6.224) 10.848 1.189 ( 17.203 6.049 15.747) 24.094 1.289 ( 5.297 -7.258 0.273) 8.990 1.403 ( -1.783 -0.726 4.786) 5.159 1.458 ( -8.301 -2.285 4.765) 9.841 1.483 ( -3.216 2.424 11.254) 11.953 1.708 ( 0.622 -2.961 2.167) 3.722 1.749 ( 6.215 3.653 3.613) 8.064 1.859 ( -0.896 1.041 -0.610) 1.503 1.889 ( 2.213 0.983 1.083) 2.652 1.928 ( -1.625 4.474 0.636) 4.802 2.015 ( 0.109 0.757 3.861) 3.936 2.159 ( 3.500 3.825 1.550) 5.411 2.236 ( -2.400 -3.037 1.067) 4.015 2.322 ( -3.641 -3.661 1.618) 5.411 2.363 ( -5.482 -2.609 1.917) 6.367 2.436 ( -3.169 -2.006 6.877) 7.833 2.653 ( -4.557 0.379 -0.923) 4.664 2.780 ( -3.955 1.261 -4.179) 5.890 2.913 ( -4.945 -1.288 1.939) 5.465 2.994 ( 4.324 -2.154 -0.869) 4.909 3.128 ( 1.336 0.130 -2.829) 3.131 3.218 ( 4.646 1.760 2.575) 5.596 3.273 ( -0.022 -1.634 -6.578) 6.778 3.334 ( 1.946 0.033 -2.473) 3.147 3.373 ( 1.851 -1.114 -4.667) 5.142 3.437 ( 2.221 0.967 -3.102) 3.936 3.484 ( -0.679 0.180 -1.732) 1.869 3.630 ( -2.908 -1.206 1.838) 3.645 3.792 ( -1.690 -0.017 0.347) 1.725 3.919 ( 4.021 0.730 2.995) 5.066 3.928 ( 4.794 0.629 6.976) 8.488 4.016 ( -2.164 -0.192 3.761) 4.344 4.156 ( -0.969 -0.298 2.159) 2.385 4.203 ( -4.221 -3.211 3.455) 6.329 4.356 ( -2.398 2.435 0.742) 3.497 4.441 ( -3.438 -1.401 4.372) 5.735 4.552 ( -5.426 4.904 0.436) 7.326 4.634 ( 2.197 1.634 4.106) 4.935 4.758 ( 5.339 4.073 -3.621) 7.630 4.796 ( 6.347 2.812 4.002) 8.013 4.954 ( 4.156 0.365 4.200) 5.920 5.053 ( 8.111 9.395 2.255) 12.616 5.185 ( 1.110 6.258 5.378) 8.326 5.265 ( -4.969 1.285 -0.846) 5.202 5.329 ( -4.152 -2.574 3.393) 5.948 5.450 ( -2.605 -0.163 -0.590) 2.676 5.650 ( -2.249 -3.740 -7.831) 8.965 5.747 ( -0.216 -2.025 0.255) 2.052 5.856 ( 13.065 -6.476 -3.488) 14.994 5.949 ( -6.005 1.099 9.429) 11.233 6.229 ( -0.069 -3.488 2.508) 4.297 6.259 ( 4.269 0.184 -2.052) 4.740 6.339 ( 0.431 -1.150 -3.163) 3.393 6.438 ( 2.182 1.507 0.725) 2.749 6.532 ( -1.695 4.306 3.097) 5.568 6.609 ( 2.263 1.172 4.114) 4.840 6.881 ( -5.273 -15.028 -0.088) 15.927 7.067 ( 3.684 -4.608 -1.174) 6.015 7.108 ( 2.162 -9.513 2.107) 9.980 7.371 ( -5.567 6.717 -1.967) 8.943 7.577 ( -7.509 7.595 5.373) 11.956 7.735 ( 5.323 9.381 -8.582) 13.784 8.028 ( -3.144 11.445 -0.349) 11.874 8.211 ( 4.989 3.799 -2.770) 6.855 8.409 ( -1.439 -0.484 -3.687) 3.988 8.596 ( -0.279 7.425 -13.426) 15.344 8.756 ( 1.155 -0.247 -0.795) 1.424 8.805 ( -0.804 -1.506 -2.181) 2.769 9.073 ( -3.128 -3.756 -19.620) 20.219 9.192 ( 6.932 3.490 -0.928) 7.816 9.661 ( -4.738 -7.468 -7.468) 11.576 9.783 ( 1.293 1.292 -5.341) 5.645 10.013 ( -0.339 -2.962 -10.298) 10.721 10.368 ( 5.063 -3.117 4.408) 7.401 10.483 ( -1.791 4.554 0.928) 4.981 10.589 ( 2.071 3.915 -0.980) 4.536 10.984 ( -5.033 -3.785 -9.709) 11.573 11.240 ( -1.211 1.563 15.019) 15.148 11.447 ( -10.466 -3.222 27.476) 29.578 11.842 ( 7.582 -8.574 22.041) 24.835 12.221 ( -1.332 -9.996 14.844) 17.945 12.291 ( 0.839 2.948 -3.399) 4.577 12.352 ( -0.688 1.289 -0.653) 1.601 12.423 ( -3.527 -4.666 14.821) 15.933 12.620 ( -4.701 -3.146 4.491) 7.223 13.527 ( 1.487 -0.661 1.560) 2.255 13.586 ( 0.504 -0.618 3.120) 3.221 13.647 ( -0.587 -1.423 7.189) 7.352 13.774 ( -0.640 -6.857 12.678) 14.427 14.243 ( -6.985 7.654 0.206) 10.364 14.382 ( -8.080 -0.583 1.010) 8.163 14.650 ( 8.200 4.693 -3.082) 9.938 14.819 ( 5.631 0.441 -5.829) 8.116 14.899 ( 2.159 0.699 -0.671) 2.366 15.355 ( -8.483 -0.658 2.051) 8.752 15.587 ( 13.155 -17.223 5.341) 22.321 15.985 ( -1.991 -7.262 -6.850) 10.179 16.431 ( 1.130 0.889 -5.011) 5.214 16.468 ( 3.037 0.887 -4.471) 5.477 16.769 ( -6.507 6.304 -8.263) 12.262 16.887 ( -4.487 0.681 -8.444) 9.587 19.492 ( 3.336 3.397 5.175) 7.032 19.664 ( -0.661 1.051 8.430) 8.521 19.734 ( -1.506 -1.685 7.501) 7.834 20.053 ( 2.836 1.227 2.559) 4.012 20.103 ( 3.555 -6.824 4.281) 8.805 20.286 ( -20.143 14.180 3.497) 24.880 20.353 ( -1.440 -6.379 2.374) 6.957 20.699 ( -9.592 0.788 -0.487) 9.637 20.723 ( 0.384 3.340 2.094) 3.961 20.855 ( -1.994 1.155 0.399) 2.339 21.753 ( 20.832 -9.040 -12.599) 25.970 21.953 ( 1.573 -5.472 -7.301) 9.258 22.059 ( -0.401 -2.050 -0.160) 2.095 22.085 ( -0.621 0.053 -0.074) 0.628 22.201 ( 6.426 3.791 -6.001) 9.574 22.240 ( 5.987 3.091 -5.206) 8.514 ======================= Grid point 32 (15/45) ======================= q-point: ( 0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 14.881 0.081 8.675) 17.225 0.969 ( 12.312 3.136 11.235) 16.959 1.174 ( -6.329 -0.586 8.033) 10.243 1.218 ( -12.595 -0.080 7.325) 14.570 1.405 ( 8.656 -4.903 3.557) 10.565 1.422 ( 2.180 -5.402 3.618) 6.858 1.434 ( 2.392 -8.456 1.360) 8.892 1.543 ( 4.556 -5.836 2.692) 7.878 1.680 ( 0.929 -5.912 1.960) 6.297 1.781 ( -3.353 -0.949 -0.698) 3.554 1.883 ( 0.984 3.200 1.404) 3.631 1.894 ( -0.650 3.091 4.203) 5.258 2.025 ( 12.692 3.019 2.289) 13.246 2.070 ( 4.087 1.937 4.442) 6.340 2.162 ( -1.971 1.297 0.797) 2.491 2.209 ( 1.269 4.454 1.713) 4.938 2.250 ( -3.888 1.259 0.511) 4.118 2.325 ( 1.786 2.297 3.669) 4.682 2.355 ( -7.163 1.247 3.883) 8.242 2.435 ( -14.123 3.192 3.928) 15.002 2.743 ( 0.265 2.547 -3.254) 4.141 2.794 ( -5.057 1.921 -1.587) 5.638 3.112 ( 6.083 -5.545 -0.411) 8.241 3.177 ( 0.691 -6.228 -2.073) 6.600 3.264 ( 1.608 -0.469 -4.343) 4.655 3.300 ( -0.054 -1.719 -5.075) 5.359 3.383 ( 2.775 2.432 -1.854) 4.129 3.403 ( 0.808 1.400 -4.341) 4.633 3.455 ( 0.604 2.069 -2.503) 3.304 3.472 ( -0.744 1.877 -1.520) 2.527 3.635 ( 3.017 -0.416 -3.708) 4.798 3.719 ( -5.008 0.194 -3.614) 6.179 3.958 ( 1.742 -0.330 4.170) 4.532 4.017 ( -0.898 1.345 3.386) 3.752 4.035 ( 5.228 -0.240 2.755) 5.914 4.106 ( 0.659 1.175 6.360) 6.501 4.174 ( -1.645 2.880 5.889) 6.759 4.210 ( -8.571 1.710 2.455) 9.078 4.424 ( 0.345 3.011 7.216) 7.826 4.462 ( -3.731 2.417 7.090) 8.369 4.770 ( 10.639 0.071 -3.631) 11.242 4.894 ( 4.457 -4.247 -0.706) 6.197 4.930 ( 5.402 -1.920 2.525) 6.265 5.003 ( 0.049 -0.369 3.819) 3.837 5.096 ( -4.049 3.789 1.855) 5.847 5.172 ( -4.735 -1.545 6.710) 8.356 5.246 ( 3.894 3.244 3.563) 6.195 5.286 ( 3.525 3.291 1.175) 4.963 5.400 ( -0.627 -1.010 1.282) 1.748 5.524 ( -9.329 -3.346 -3.470) 10.500 5.761 ( 1.836 -1.587 1.594) 2.903 5.822 ( -4.676 -0.444 5.116) 6.945 6.086 ( 7.917 -9.565 -0.273) 12.419 6.198 ( -4.008 -9.071 0.983) 9.966 6.310 ( 2.652 -4.698 -2.579) 5.980 6.350 ( -0.528 -0.845 -1.452) 1.761 6.478 ( 1.776 4.863 2.985) 5.976 6.503 ( -1.201 6.767 3.491) 7.708 6.671 ( 4.251 -4.234 -0.104) 6.001 6.769 ( -5.807 -10.909 -0.931) 12.393 7.126 ( 2.568 -4.633 1.289) 5.452 7.150 ( 0.899 -6.622 -1.565) 6.863 7.311 ( 0.733 6.325 2.887) 6.991 7.411 ( -8.331 6.473 4.984) 11.669 7.832 ( 4.738 12.501 -7.079) 15.127 7.932 ( -5.802 14.882 -3.901) 16.443 8.329 ( 6.266 0.674 -3.680) 7.298 8.409 ( -1.041 -0.349 -3.647) 3.808 8.596 ( 2.160 0.651 -4.377) 4.924 8.688 ( -5.983 -4.695 -2.150) 7.903 8.870 ( 5.762 -1.584 -5.466) 8.099 8.985 ( -5.802 -3.424 -13.332) 14.938 9.363 ( 9.875 0.412 -3.976) 10.653 9.539 ( -8.100 -5.162 -6.275) 11.473 9.856 ( 5.946 4.935 -9.590) 12.315 9.967 ( -4.580 3.014 -10.301) 11.669 10.432 ( 0.997 0.769 0.846) 1.517 10.449 ( -1.434 4.852 0.736) 5.112 10.673 ( 7.715 2.539 -1.413) 8.244 10.845 ( -9.061 -1.886 -4.606) 10.338 11.234 ( 1.119 0.360 20.049) 20.084 11.294 ( -5.373 -1.096 24.815) 25.414 11.985 ( 7.549 -11.895 19.483) 24.043 12.128 ( -7.172 -13.795 20.769) 25.944 12.317 ( 1.496 1.207 -2.140) 2.877 12.339 ( -0.774 1.378 -1.692) 2.316 12.432 ( 3.682 4.155 1.933) 5.879 12.524 ( -5.306 2.172 0.659) 5.772 13.563 ( 1.651 -0.102 1.354) 2.137 13.585 ( -0.684 -0.176 2.410) 2.511 13.661 ( 2.656 -3.394 11.044) 11.855 13.730 ( -3.690 -4.291 13.139) 14.306 14.180 ( 0.699 4.950 -0.368) 5.013 14.248 ( -5.791 1.206 -0.932) 5.988 14.846 ( 9.853 3.001 -1.709) 10.440 14.920 ( 1.933 1.014 -4.472) 4.976 14.934 ( 4.702 2.621 -1.587) 5.613 15.140 ( -12.750 5.761 -0.811) 14.014 15.800 ( 8.671 -13.284 -2.700) 16.091 15.924 ( -4.626 -9.335 -5.700) 11.876 16.472 ( 2.994 1.569 -5.146) 6.157 16.514 ( 0.139 1.383 -4.437) 4.649 16.694 ( 0.469 3.451 -7.312) 8.099 16.777 ( -6.308 1.151 -7.603) 9.946 19.574 ( 4.781 3.559 4.725) 7.606 19.654 ( -2.811 1.911 4.975) 6.025 19.726 ( 3.747 3.903 8.200) 9.824 19.875 ( -11.436 8.556 8.598) 16.671 20.235 ( 3.755 -4.599 3.259) 6.773 20.244 ( 7.635 -4.951 -0.321) 9.106 20.328 ( 0.197 -4.632 3.883) 6.047 20.488 ( -11.618 -1.990 0.342) 11.792 20.747 ( 2.169 2.502 1.037) 3.470 20.801 ( -3.224 1.630 0.424) 3.638 21.941 ( 3.622 -7.605 -5.472) 10.044 21.971 ( -0.061 -6.075 -5.035) 7.890 22.059 ( 0.477 -0.786 -0.638) 1.119 22.072 ( -0.705 -0.215 -0.813) 1.097 22.315 ( 4.185 3.865 -7.240) 9.213 22.337 ( 2.377 3.612 -9.779) 10.692 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 12.819 7.253) 14.728 0.795 ( 0.000 8.653 10.840) 13.870 0.939 ( 0.000 -5.451 9.556) 11.002 1.001 ( 0.000 -13.956 2.390) 14.159 1.304 ( 0.000 14.461 9.182) 17.130 1.476 ( 0.000 -2.610 1.058) 2.816 1.559 ( 0.000 3.041 5.081) 5.921 1.603 ( 0.000 7.711 11.101) 13.516 1.639 ( 0.000 -2.764 5.999) 6.606 1.759 ( 0.000 -0.721 2.653) 2.749 1.873 ( 0.000 0.035 1.854) 1.855 1.874 ( 0.000 0.549 -0.808) 0.977 1.969 ( 0.000 -3.759 8.651) 9.433 2.057 ( 0.000 -9.176 6.568) 11.285 2.069 ( 0.000 7.819 3.353) 8.508 2.225 ( 0.000 -4.853 2.027) 5.259 2.292 ( 0.000 5.845 1.297) 5.987 2.369 ( 0.000 0.960 -1.913) 2.140 2.454 ( 0.000 -0.637 -0.101) 0.645 2.536 ( 0.000 -9.066 2.643) 9.444 2.850 ( 0.000 3.129 -3.686) 4.835 2.910 ( 0.000 -2.848 -3.368) 4.410 3.015 ( 0.000 5.395 0.251) 5.401 3.117 ( 0.000 -4.172 -0.635) 4.220 3.252 ( 0.000 3.264 -4.754) 5.766 3.260 ( 0.000 -0.367 -7.237) 7.246 3.291 ( 0.000 -0.225 -0.079) 0.239 3.322 ( 0.000 -1.493 -1.621) 2.204 3.434 ( 0.000 2.990 -1.883) 3.534 3.479 ( 0.000 -1.273 -1.430) 1.915 3.693 ( 0.000 -0.247 8.180) 8.183 3.716 ( 0.000 -2.120 7.830) 8.112 3.877 ( 0.000 0.664 0.487) 0.824 3.882 ( 0.000 0.007 1.067) 1.067 4.075 ( 0.000 3.158 2.900) 4.288 4.149 ( 0.000 -1.117 -1.757) 2.082 4.211 ( 0.000 -4.835 5.612) 7.407 4.227 ( 0.000 -3.183 4.314) 5.361 4.516 ( 0.000 5.233 -1.978) 5.594 4.625 ( 0.000 -3.816 -1.538) 4.115 4.679 ( 0.000 2.481 6.230) 6.706 4.724 ( 0.000 -2.128 2.334) 3.158 4.909 ( 0.000 6.775 -0.662) 6.807 4.991 ( 0.000 -0.625 -3.616) 3.670 5.180 ( 0.000 9.810 5.848) 11.420 5.283 ( 0.000 -0.211 3.615) 3.621 5.350 ( 0.000 2.850 4.654) 5.458 5.401 ( 0.000 0.545 1.432) 1.533 5.520 ( 0.000 9.012 1.405) 9.120 5.645 ( 0.000 2.896 -2.787) 4.020 5.686 ( 0.000 -1.481 -1.149) 1.875 5.705 ( 0.000 -5.174 -1.070) 5.284 6.030 ( 0.000 -1.250 11.924) 11.989 6.074 ( 0.000 -7.244 9.045) 11.588 6.299 ( 0.000 3.737 -6.491) 7.490 6.397 ( 0.000 -2.998 -2.566) 3.946 6.402 ( 0.000 6.766 -3.550) 7.641 6.557 ( 0.000 -9.058 -3.054) 9.559 6.645 ( 0.000 2.004 6.919) 7.203 6.660 ( 0.000 -2.292 7.457) 7.802 6.919 ( 0.000 -2.705 -2.793) 3.888 6.944 ( 0.000 -4.900 -0.195) 4.904 7.603 ( 0.000 6.474 -2.570) 6.966 7.676 ( 0.000 0.018 -1.994) 1.994 7.887 ( 0.000 7.425 -0.259) 7.430 8.005 ( 0.000 -4.334 -0.892) 4.425 8.465 ( 0.000 12.979 -1.850) 13.110 8.501 ( 0.000 7.371 -5.215) 9.029 8.618 ( 0.000 -5.700 -10.480) 11.930 8.711 ( 0.000 -6.959 0.428) 6.972 8.876 ( 0.000 5.926 -20.291) 21.139 9.002 ( 0.000 -6.241 -20.413) 21.346 9.257 ( 0.000 10.349 -2.363) 10.615 9.500 ( 0.000 -12.812 -5.213) 13.831 9.792 ( 0.000 2.744 -7.303) 7.802 9.879 ( 0.000 -5.582 -9.636) 11.136 10.368 ( 0.000 3.809 5.478) 6.672 10.462 ( 0.000 -5.403 3.430) 6.400 10.656 ( 0.000 10.144 -3.111) 10.610 10.877 ( 0.000 -10.693 -9.499) 14.303 11.315 ( 0.000 3.911 15.035) 15.535 11.424 ( 0.000 -7.641 18.521) 20.035 11.760 ( 0.000 4.238 38.007) 38.243 11.920 ( 0.000 -13.421 44.417) 46.401 12.365 ( 0.000 2.171 -2.187) 3.082 12.388 ( 0.000 -0.459 1.937) 1.991 12.444 ( 0.000 6.211 -0.067) 6.211 12.559 ( 0.000 -5.007 0.129) 5.008 13.535 ( 0.000 1.017 1.758) 2.031 13.556 ( 0.000 -0.966 1.788) 2.033 13.651 ( 0.000 0.101 6.028) 6.029 13.673 ( 0.000 -2.401 7.489) 7.865 14.394 ( 0.000 2.748 -2.038) 3.422 14.456 ( 0.000 -3.442 -0.386) 3.464 14.688 ( 0.000 4.779 -4.656) 6.672 14.745 ( 0.000 -1.004 -6.050) 6.133 14.906 ( 0.000 2.693 1.916) 3.305 15.010 ( 0.000 -8.895 8.958) 12.624 15.638 ( 0.000 9.494 -2.806) 9.900 15.835 ( 0.000 -9.798 -5.198) 11.091 16.435 ( 0.000 0.412 -4.830) 4.848 16.439 ( 0.000 0.047 -3.718) 3.718 16.917 ( 0.000 1.563 -9.530) 9.658 16.934 ( 0.000 -0.258 -9.104) 9.107 19.537 ( 0.000 4.682 5.792) 7.448 19.637 ( 0.000 -5.147 6.461) 8.260 19.747 ( 0.000 5.752 8.029) 9.877 19.893 ( 0.000 -8.432 5.599) 10.121 20.084 ( 0.000 5.442 1.614) 5.676 20.213 ( 0.000 -7.344 2.211) 7.670 20.744 ( 0.000 2.920 1.811) 3.436 20.798 ( 0.000 -2.291 0.055) 2.292 20.897 ( 0.000 4.077 -3.727) 5.524 20.959 ( 0.000 -1.779 -5.249) 5.543 21.433 ( 0.000 15.133 -4.375) 15.752 21.727 ( 0.000 -13.650 -7.200) 15.433 22.055 ( 0.000 0.188 0.335) 0.384 22.066 ( 0.000 -0.784 0.143) 0.797 22.196 ( 0.000 1.344 -1.060) 1.712 22.203 ( 0.000 0.792 -2.514) 2.636 ======================= Grid point 36 (17/45) ======================= q-point: ( 0.20 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 7.796 10.520 6.788) 14.749 0.888 ( 8.563 8.738 8.721) 15.024 1.023 ( 6.758 -6.532 5.963) 11.131 1.066 ( 7.007 -11.687 2.748) 13.901 1.325 ( 2.497 4.855 8.997) 10.524 1.398 ( -7.621 -1.921 4.934) 9.280 1.450 ( -7.251 4.316 5.477) 10.060 1.571 ( -4.384 4.370 8.686) 10.666 1.598 ( -4.324 -6.933 4.737) 9.445 1.835 ( 1.824 2.460 -0.389) 3.087 1.870 ( 1.850 -0.664 5.886) 6.206 1.892 ( 2.417 -0.240 1.607) 2.912 1.956 ( 0.928 1.959 7.121) 7.443 2.080 ( 2.537 -3.118 0.607) 4.065 2.114 ( 3.279 2.836 2.454) 4.982 2.235 ( 0.095 -5.057 1.492) 5.273 2.264 ( -0.610 1.162 0.842) 1.559 2.392 ( 1.117 5.997 2.344) 6.535 2.419 ( -1.424 0.203 2.315) 2.726 2.564 ( -0.669 -7.504 1.271) 7.640 2.823 ( -2.321 2.059 -5.341) 6.176 2.946 ( -0.033 -0.393 -1.308) 1.366 2.955 ( -2.132 2.434 -1.501) 3.567 3.088 ( -2.442 -3.514 -1.240) 4.455 3.248 ( 0.134 0.673 -4.314) 4.369 3.260 ( 0.735 0.237 -5.614) 5.667 3.353 ( 4.358 1.163 0.181) 4.514 3.365 ( 4.238 -0.052 -3.038) 5.215 3.453 ( 1.237 0.790 -2.539) 2.933 3.481 ( 0.627 -0.480 -0.476) 0.922 3.604 ( -2.222 -0.954 0.950) 2.598 3.787 ( -1.119 -0.208 -0.376) 1.199 3.931 ( 5.822 -0.069 7.281) 9.322 3.937 ( 4.394 0.749 1.158) 4.605 4.038 ( -1.286 2.301 3.967) 4.763 4.100 ( -3.483 -3.776 4.466) 6.807 4.211 ( 2.913 2.726 1.818) 4.384 4.350 ( 6.502 -4.964 6.346) 10.353 4.435 ( -7.459 3.324 -2.463) 8.529 4.632 ( 1.259 1.311 -2.467) 3.064 4.642 ( -3.379 1.179 6.088) 7.062 4.761 ( 2.317 -2.336 -1.458) 3.598 4.860 ( -0.890 2.076 3.264) 3.970 5.029 ( 1.135 3.020 -0.348) 3.245 5.202 ( -0.005 4.189 5.891) 7.229 5.254 ( -3.271 -1.314 3.010) 4.636 5.320 ( -2.279 6.122 4.698) 8.046 5.367 ( -1.594 3.730 0.754) 4.126 5.477 ( -4.176 5.203 1.439) 6.824 5.589 ( -5.638 -2.993 -4.859) 8.022 5.689 ( -0.226 -4.161 0.370) 4.183 5.768 ( 6.472 -2.543 1.364) 7.086 5.965 ( -5.792 0.663 10.983) 12.435 6.052 ( -1.562 -8.270 6.586) 10.687 6.240 ( -2.101 1.325 -3.581) 4.358 6.342 ( -3.235 -3.264 -3.850) 5.995 6.509 ( 6.615 3.378 1.877) 7.661 6.558 ( -0.285 -3.183 -1.490) 3.526 6.625 ( -1.435 -0.044 3.564) 3.842 6.694 ( 1.179 0.117 5.409) 5.538 6.951 ( 2.927 -5.106 -1.615) 6.103 6.987 ( 3.921 -2.827 -0.472) 4.857 7.492 ( -6.550 4.079 -1.850) 7.935 7.689 ( -6.658 3.204 6.808) 10.047 7.879 ( 6.110 3.910 -9.826) 12.213 8.112 ( 7.966 -0.063 -0.110) 7.967 8.408 ( -5.670 9.619 -6.683) 13.013 8.475 ( -1.366 9.828 -2.091) 10.141 8.590 ( -2.765 -6.955 -8.325) 11.195 8.703 ( -2.332 -7.019 -2.585) 7.835 8.835 ( -2.642 5.584 -11.563) 13.110 8.966 ( -3.453 -6.663 -17.542) 19.080 9.301 ( 4.008 7.019 -4.094) 9.060 9.487 ( -1.406 -8.972 -5.363) 10.547 9.837 ( 5.123 3.893 -9.382) 11.377 9.938 ( 4.719 -4.232 -9.736) 11.617 10.328 ( 1.895 -0.941 5.493) 5.886 10.585 ( 3.139 3.152 -2.141) 4.937 10.675 ( 3.369 6.929 -2.472) 8.092 10.856 ( -2.299 -8.936 -8.541) 12.573 11.285 ( -2.603 2.914 18.709) 19.112 11.362 ( -5.926 -4.494 24.805) 25.896 11.724 ( 0.601 -2.867 33.276) 33.405 11.962 ( 0.289 -8.215 36.471) 37.386 12.337 ( -1.285 1.244 -4.005) 4.386 12.383 ( -0.692 1.069 -0.190) 1.288 12.464 ( 1.319 4.162 0.694) 4.420 12.557 ( -0.407 -3.547 0.213) 3.577 13.516 ( 0.516 -0.260 1.841) 1.929 13.579 ( 0.640 -0.110 2.999) 3.069 13.625 ( -1.393 -0.624 5.476) 5.684 13.698 ( 0.620 -1.604 9.540) 9.694 14.323 ( -4.726 1.443 -1.600) 5.194 14.380 ( -8.270 0.167 1.840) 8.474 14.750 ( 9.799 4.606 -8.099) 13.521 14.818 ( 5.920 -1.076 -5.625) 8.237 14.916 ( 1.629 0.786 0.775) 1.968 15.180 ( 10.526 -7.611 4.651) 13.797 15.600 ( -2.903 8.537 -2.504) 9.359 15.806 ( -2.968 -9.890 -4.498) 11.263 16.441 ( 1.550 0.253 -5.050) 5.288 16.480 ( 3.154 0.314 -3.765) 4.921 16.844 ( -6.010 1.802 -9.379) 11.284 16.895 ( -4.291 0.079 -7.961) 9.044 19.572 ( 3.297 3.933 5.224) 7.323 19.682 ( 3.655 -3.068 7.588) 8.964 19.736 ( 0.122 4.856 5.082) 7.030 19.945 ( 4.407 -7.330 6.805) 10.930 20.091 ( 0.660 2.959 1.310) 3.302 20.217 ( 0.427 -5.899 3.198) 6.724 20.529 ( -20.495 8.743 -1.064) 22.307 20.663 ( -12.650 -3.773 -0.088) 13.201 20.800 ( -0.681 2.806 -0.296) 2.903 20.885 ( -4.255 1.295 0.279) 4.456 21.680 ( 13.292 1.473 -6.529) 14.882 21.799 ( 4.850 -8.066 -5.842) 11.078 22.044 ( 0.180 -0.089 -1.009) 1.029 22.087 ( 0.111 0.061 0.323) 0.347 22.245 ( 6.571 1.084 -4.132) 7.838 22.280 ( 6.011 0.904 -3.011) 6.784 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 7.433 4.276 7.114) 11.141 1.051 ( 3.629 1.076 7.998) 8.848 1.121 ( 4.928 -0.588 6.235) 7.969 1.235 ( -3.413 -0.435 7.686) 8.421 1.245 ( 6.989 -5.518 4.567) 10.008 1.324 ( -2.311 -3.576 6.052) 7.400 1.357 ( -4.946 -1.533 6.086) 7.991 1.434 ( -9.210 -4.910 3.922) 11.150 1.605 ( 7.396 -1.012 2.669) 7.928 1.759 ( -6.780 -0.783 -1.992) 7.110 1.902 ( 0.852 0.171 6.270) 6.330 1.913 ( -0.199 -0.793 9.760) 9.794 2.073 ( 5.772 1.524 -2.469) 6.460 2.123 ( 0.067 2.178 -3.071) 3.766 2.206 ( 8.763 2.444 1.144) 9.169 2.246 ( 3.032 -1.324 -1.217) 3.526 2.287 ( 0.633 2.649 2.921) 3.994 2.375 ( -4.045 0.376 2.395) 4.716 2.403 ( -0.370 4.344 4.136) 6.010 2.461 ( -8.015 -0.971 4.415) 9.202 2.799 ( 0.423 2.334 -4.119) 4.754 2.846 ( -4.506 2.777 -2.600) 5.897 3.007 ( 2.615 -3.406 0.331) 4.307 3.051 ( -1.780 -5.403 -0.358) 5.700 3.259 ( 0.908 0.012 -5.367) 5.444 3.272 ( 0.036 -0.954 -6.144) 6.218 3.421 ( 2.096 0.938 -1.952) 3.014 3.431 ( 1.376 0.849 -2.898) 3.318 3.479 ( 2.103 0.635 -2.380) 3.239 3.502 ( 0.519 0.995 -0.828) 1.394 3.622 ( 3.794 -0.614 -4.260) 5.738 3.717 ( -5.184 -0.212 -5.096) 7.273 3.958 ( 0.106 0.573 5.598) 5.628 3.984 ( -1.676 -1.933 5.230) 5.822 4.087 ( 6.853 2.455 -1.535) 7.439 4.144 ( 5.248 1.183 10.039) 11.389 4.235 ( -1.070 2.942 5.000) 5.899 4.266 ( -8.598 2.729 -4.075) 9.899 4.456 ( 4.579 0.910 7.955) 9.224 4.550 ( -5.291 4.511 6.019) 9.197 4.709 ( 5.863 -3.302 -3.250) 7.472 4.782 ( -0.654 -6.650 -3.224) 7.419 4.913 ( 5.146 -0.064 5.334) 7.411 5.007 ( -3.389 0.267 3.616) 4.963 5.138 ( -3.694 -0.367 7.376) 8.258 5.158 ( -5.334 1.166 1.545) 5.674 5.327 ( 2.371 3.300 4.321) 5.932 5.364 ( -0.100 2.527 2.983) 3.911 5.409 ( -1.306 2.942 -0.355) 3.238 5.465 ( -5.946 -2.290 -3.255) 7.155 5.715 ( 3.059 -2.693 2.661) 4.867 5.797 ( -4.622 -1.726 5.125) 7.114 5.947 ( 4.674 -3.303 3.943) 6.950 6.017 ( -2.362 -6.360 4.221) 7.990 6.239 ( 1.681 -0.688 -1.221) 2.188 6.287 ( -2.890 -4.033 -1.638) 5.225 6.562 ( 0.967 -2.999 -0.303) 3.166 6.590 ( -1.342 -2.965 0.490) 3.291 6.617 ( 3.977 5.679 4.355) 8.188 6.681 ( -2.281 4.124 4.900) 6.798 7.013 ( 3.192 -4.841 -1.226) 5.927 7.045 ( 0.815 -3.779 -1.563) 4.170 7.419 ( 0.276 3.410 2.351) 4.151 7.516 ( -8.794 3.279 5.515) 10.886 8.052 ( 10.178 6.653 -8.804) 15.012 8.216 ( -3.616 11.167 -4.165) 12.455 8.334 ( 3.811 -0.500 -5.233) 6.493 8.441 ( -3.440 5.428 -2.641) 6.947 8.543 ( -0.621 -5.873 -6.032) 8.441 8.602 ( -6.182 -4.559 -6.583) 10.116 8.835 ( 2.047 -0.220 -5.936) 6.283 8.892 ( -3.751 -5.015 -10.723) 12.418 9.384 ( 4.160 1.660 -5.830) 7.352 9.449 ( -2.631 -3.454 -6.148) 7.527 9.953 ( 5.499 3.984 -10.480) 12.487 10.002 ( 0.855 0.003 -10.046) 10.083 10.433 ( 7.558 -0.332 1.849) 7.788 10.557 ( -4.471 4.519 -1.172) 6.464 10.737 ( 2.281 3.023 -4.955) 6.237 10.792 ( -3.799 -3.055 -6.205) 7.891 11.245 ( -0.756 0.692 25.250) 25.271 11.268 ( -3.131 -1.304 26.515) 26.731 11.792 ( 5.494 -5.864 26.288) 27.489 11.903 ( -5.437 -6.710 27.828) 29.137 12.338 ( 1.015 0.660 -2.887) 3.131 12.363 ( -1.366 0.774 -1.408) 2.109 12.493 ( 1.987 2.005 -0.564) 2.879 12.534 ( -1.959 -0.630 -0.659) 2.161 13.559 ( 2.737 -0.250 1.975) 3.384 13.581 ( -0.251 -0.126 2.677) 2.692 13.614 ( 0.948 -1.088 8.179) 8.306 13.671 ( -3.322 -1.535 10.585) 11.199 14.249 ( -2.033 1.954 -1.110) 3.031 14.264 ( -3.397 0.228 -1.204) 3.611 14.883 ( 4.370 0.841 -2.880) 5.301 14.932 ( -0.584 0.406 -1.801) 1.936 15.030 ( 13.419 4.796 -7.404) 16.059 15.235 ( -6.073 1.968 -3.250) 7.164 15.611 ( 5.015 -2.866 -0.651) 5.812 15.724 ( -5.545 -9.096 -2.518) 10.947 16.493 ( 3.484 0.501 -5.523) 6.549 16.532 ( 0.875 0.410 -4.182) 4.293 16.748 ( -2.096 1.527 -8.282) 8.679 16.794 ( -5.355 0.400 -6.952) 8.785 19.642 ( 3.441 2.495 4.379) 6.102 19.690 ( -1.598 1.030 5.132) 5.472 19.833 ( 8.383 5.785 6.520) 12.094 19.985 ( -4.167 -0.271 8.702) 9.652 20.123 ( 4.097 -3.844 -0.164) 5.621 20.220 ( -5.414 1.112 3.516) 6.550 20.253 ( 0.129 -0.016 0.692) 0.704 20.403 ( -12.634 -5.680 1.362) 13.918 20.800 ( 0.643 2.074 0.143) 2.177 20.827 ( -2.195 0.530 0.107) 2.261 21.829 ( 3.639 -2.680 -4.263) 6.213 21.854 ( 0.761 -4.136 -3.832) 5.689 22.058 ( 1.036 0.157 -1.536) 1.859 22.077 ( -0.845 0.256 -0.844) 1.222 22.369 ( 4.402 1.471 -5.842) 7.461 22.381 ( 3.143 0.930 -5.996) 6.833 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 19.878) 19.878 0.805 ( 0.000 0.000 19.997) 19.997 1.243 ( 0.000 0.000 -3.008) 3.008 1.283 ( 0.000 0.000 11.802) 11.802 1.439 ( 0.000 0.000 25.100) 25.100 1.494 ( 0.000 0.000 1.752) 1.752 1.610 ( 0.000 0.000 3.750) 3.750 1.701 ( 0.000 0.000 -2.963) 2.963 1.717 ( 0.000 0.000 -1.864) 1.864 1.800 ( 0.000 0.000 15.311) 15.311 1.874 ( 0.000 0.000 6.628) 6.628 1.913 ( 0.000 0.000 2.059) 2.059 1.945 ( 0.000 0.000 4.324) 4.324 2.049 ( 0.000 0.000 3.622) 3.622 2.063 ( 0.000 0.000 1.804) 1.804 2.309 ( 0.000 0.000 -0.954) 0.954 2.440 ( 0.000 0.000 -0.774) 0.774 2.550 ( 0.000 0.000 1.529) 1.529 2.599 ( 0.000 0.000 -1.134) 1.134 2.608 ( 0.000 0.000 -0.210) 0.210 2.822 ( 0.000 0.000 -0.271) 0.271 2.954 ( 0.000 0.000 -1.648) 1.648 2.961 ( 0.000 0.000 -0.184) 0.184 3.115 ( 0.000 0.000 -3.779) 3.779 3.123 ( 0.000 0.000 -9.084) 9.084 3.169 ( 0.000 0.000 -11.239) 11.239 3.210 ( 0.000 0.000 -1.054) 1.054 3.325 ( 0.000 0.000 -7.289) 7.289 3.388 ( 0.000 0.000 -5.763) 5.763 3.400 ( 0.000 0.000 7.559) 7.559 3.734 ( 0.000 0.000 -4.742) 4.742 3.878 ( 0.000 0.000 -0.273) 0.273 3.979 ( 0.000 0.000 12.000) 12.000 4.078 ( 0.000 0.000 6.579) 6.579 4.082 ( 0.000 0.000 0.026) 0.026 4.118 ( 0.000 0.000 2.903) 2.903 4.347 ( 0.000 0.000 7.015) 7.015 4.399 ( 0.000 0.000 -0.161) 0.161 4.514 ( 0.000 0.000 -4.929) 4.929 4.532 ( 0.000 0.000 3.765) 3.765 4.617 ( 0.000 0.000 6.500) 6.500 4.721 ( 0.000 0.000 6.413) 6.413 4.795 ( 0.000 0.000 7.952) 7.952 4.943 ( 0.000 0.000 7.722) 7.722 5.060 ( 0.000 0.000 6.611) 6.611 5.098 ( 0.000 0.000 -3.214) 3.214 5.380 ( 0.000 0.000 4.346) 4.346 5.385 ( 0.000 0.000 7.034) 7.034 5.388 ( 0.000 0.000 -2.711) 2.711 5.455 ( 0.000 0.000 -4.805) 4.805 5.488 ( 0.000 0.000 -11.201) 11.201 5.717 ( 0.000 0.000 -4.573) 4.573 6.186 ( 0.000 0.000 6.303) 6.303 6.250 ( 0.000 0.000 1.126) 1.126 6.347 ( 0.000 0.000 8.329) 8.329 6.398 ( 0.000 0.000 4.578) 4.578 6.496 ( 0.000 0.000 -1.082) 1.082 6.544 ( 0.000 0.000 10.841) 10.841 6.751 ( 0.000 0.000 11.496) 11.496 7.042 ( 0.000 0.000 -0.600) 0.600 7.224 ( 0.000 0.000 3.018) 3.018 7.302 ( 0.000 0.000 -0.051) 0.051 7.321 ( 0.000 0.000 1.678) 1.678 7.413 ( 0.000 0.000 -7.764) 7.764 7.614 ( 0.000 0.000 3.106) 3.106 7.961 ( 0.000 0.000 0.682) 0.682 8.032 ( 0.000 0.000 -4.758) 4.758 8.321 ( 0.000 0.000 -8.774) 8.774 8.338 ( 0.000 0.000 -5.915) 5.915 8.733 ( 0.000 0.000 -16.787) 16.787 8.758 ( 0.000 0.000 1.044) 1.044 8.777 ( 0.000 0.000 4.978) 4.978 9.150 ( 0.000 0.000 0.493) 0.493 9.577 ( 0.000 0.000 -11.844) 11.844 9.742 ( 0.000 0.000 -5.696) 5.696 9.837 ( 0.000 0.000 -15.144) 15.144 10.386 ( 0.000 0.000 3.780) 3.780 10.503 ( 0.000 0.000 1.320) 1.320 10.611 ( 0.000 0.000 1.214) 1.214 10.888 ( 0.000 0.000 -7.608) 7.608 11.548 ( 0.000 0.000 18.539) 18.539 11.972 ( 0.000 0.000 8.427) 8.427 12.160 ( 0.000 0.000 -2.969) 2.969 12.194 ( 0.000 0.000 -1.837) 1.837 12.302 ( 0.000 0.000 -0.166) 0.166 12.328 ( 0.000 0.000 26.356) 26.356 12.590 ( 0.000 0.000 0.743) 0.743 13.025 ( 0.000 0.000 -0.935) 0.935 13.592 ( 0.000 0.000 6.884) 6.884 13.709 ( 0.000 0.000 9.332) 9.332 13.859 ( 0.000 0.000 14.744) 14.744 14.018 ( 0.000 0.000 0.143) 0.143 14.216 ( 0.000 0.000 2.278) 2.278 14.513 ( 0.000 0.000 0.826) 0.826 14.550 ( 0.000 0.000 -10.422) 10.422 14.611 ( 0.000 0.000 5.766) 5.766 14.828 ( 0.000 0.000 -2.183) 2.183 15.414 ( 0.000 0.000 0.466) 0.466 15.875 ( 0.000 0.000 -11.259) 11.259 16.197 ( 0.000 0.000 1.505) 1.505 16.208 ( 0.000 0.000 -9.154) 9.154 16.239 ( 0.000 0.000 -11.776) 11.776 16.599 ( 0.000 0.000 -4.557) 4.557 16.688 ( 0.000 0.000 -14.549) 14.549 19.556 ( 0.000 0.000 7.441) 7.441 19.928 ( 0.000 0.000 -1.689) 1.689 19.962 ( 0.000 0.000 8.229) 8.229 19.968 ( 0.000 0.000 11.319) 11.319 20.214 ( 0.000 0.000 4.455) 4.455 20.442 ( 0.000 0.000 -0.391) 0.391 20.655 ( 0.000 0.000 -4.485) 4.485 20.679 ( 0.000 0.000 -3.436) 3.436 20.818 ( 0.000 0.000 6.338) 6.338 20.893 ( 0.000 0.000 1.871) 1.871 21.009 ( 0.000 0.000 -1.731) 1.731 21.776 ( 0.000 0.000 -12.867) 12.867 22.052 ( 0.000 0.000 -0.352) 0.352 22.082 ( 0.000 0.000 -1.583) 1.583 22.115 ( 0.000 0.000 0.194) 0.194 22.117 ( 0.000 0.000 -0.024) 0.024 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 13.852 0.000 16.943) 21.885 0.922 ( 12.007 0.000 15.325) 19.469 1.298 ( 5.287 0.000 -3.898) 6.568 1.339 ( 4.416 0.000 10.279) 11.187 1.461 ( -3.418 0.000 3.159) 4.654 1.543 ( 6.965 0.000 16.905) 18.284 1.625 ( 1.647 0.000 5.249) 5.501 1.671 ( -2.962 0.000 -2.128) 3.647 1.739 ( -2.550 0.000 14.239) 14.466 1.746 ( 2.197 0.000 -1.649) 2.747 1.892 ( 0.870 0.000 5.162) 5.235 1.910 ( -0.169 0.000 2.548) 2.553 1.965 ( 2.653 0.000 2.567) 3.692 2.036 ( 1.978 0.000 5.650) 5.986 2.165 ( 5.270 0.000 2.859) 5.995 2.264 ( -4.441 0.000 -1.589) 4.717 2.393 ( -2.833 0.000 1.948) 3.438 2.482 ( -9.274 0.000 0.559) 9.291 2.549 ( -0.877 0.000 3.044) 3.168 2.622 ( -1.391 0.000 0.700) 1.557 2.713 ( -7.776 0.000 -0.141) 7.778 2.913 ( -12.189 0.000 -3.576) 12.703 3.020 ( 5.235 0.000 -2.128) 5.651 3.066 ( 7.238 0.000 -1.333) 7.359 3.143 ( 1.925 0.000 -7.951) 8.180 3.205 ( 0.708 0.000 -8.479) 8.508 3.239 ( 2.436 0.000 -2.592) 3.557 3.356 ( 2.553 0.000 -1.329) 2.879 3.372 ( -2.642 0.000 2.028) 3.331 3.375 ( -1.319 0.000 -5.901) 6.047 3.683 ( -4.035 0.000 -1.028) 4.164 3.829 ( -9.099 0.000 4.637) 10.213 3.952 ( 6.002 0.000 -1.109) 6.103 4.047 ( -0.863 0.000 6.545) 6.602 4.118 ( 0.334 0.000 6.462) 6.470 4.181 ( 4.267 0.000 2.832) 5.122 4.356 ( -10.788 0.000 4.325) 11.623 4.429 ( 6.086 0.000 6.399) 8.831 4.452 ( 6.963 0.000 2.721) 7.476 4.508 ( -5.678 0.000 3.078) 6.459 4.730 ( 12.846 0.000 0.577) 12.859 4.741 ( -4.538 0.000 6.113) 7.613 4.884 ( 11.699 0.000 6.316) 13.295 5.011 ( 5.612 0.000 3.779) 6.766 5.087 ( 2.165 0.000 5.034) 5.479 5.160 ( 5.641 0.000 -1.490) 5.835 5.232 ( -7.938 0.000 2.153) 8.225 5.413 ( -3.812 0.000 0.885) 3.913 5.456 ( 1.375 0.000 0.673) 1.531 5.514 ( 1.626 0.000 -7.067) 7.251 5.692 ( 23.579 0.000 -6.060) 24.345 5.731 ( 2.518 0.000 -3.952) 4.685 6.118 ( -8.703 0.000 10.464) 13.610 6.237 ( -1.018 0.000 0.536) 1.150 6.252 ( -1.416 0.000 -1.514) 2.073 6.452 ( -4.608 0.000 -2.256) 5.131 6.489 ( 2.484 0.000 4.204) 4.883 6.538 ( -0.219 0.000 12.249) 12.251 6.730 ( -1.036 0.000 7.344) 7.417 7.100 ( 1.358 0.000 -0.978) 1.674 7.138 ( -3.630 0.000 5.813) 6.853 7.277 ( -1.195 0.000 1.854) 2.206 7.340 ( 0.174 0.000 2.689) 2.695 7.444 ( 0.645 0.000 -8.001) 8.027 7.541 ( -4.686 0.000 2.413) 5.271 7.869 ( -8.107 0.000 -1.359) 8.220 8.104 ( 6.113 0.000 -5.962) 8.539 8.324 ( -0.997 0.000 -7.696) 7.761 8.409 ( 7.686 0.000 -3.164) 8.312 8.732 ( 0.388 0.000 -11.784) 11.790 8.781 ( 0.734 0.000 0.870) 1.138 8.796 ( 1.171 0.000 0.090) 1.174 9.159 ( 2.259 0.000 -1.398) 2.657 9.560 ( -2.438 0.000 -11.088) 11.353 9.667 ( -5.352 0.000 -6.196) 8.188 9.797 ( -4.250 0.000 -14.239) 14.860 10.472 ( 7.495 0.000 1.787) 7.705 10.475 ( -2.595 0.000 1.192) 2.855 10.548 ( -5.702 0.000 1.843) 5.992 10.853 ( -3.579 0.000 -6.959) 7.825 11.571 ( 2.421 0.000 18.707) 18.863 11.886 ( -7.137 0.000 12.684) 14.554 12.171 ( 0.995 0.000 -3.753) 3.883 12.198 ( 0.245 0.000 -3.466) 3.475 12.324 ( 2.474 0.000 1.405) 2.846 12.410 ( 6.859 0.000 22.670) 23.685 12.567 ( -2.497 0.000 1.460) 2.893 12.917 ( -9.757 0.000 6.543) 11.748 13.594 ( 0.456 0.000 5.898) 5.916 13.697 ( -1.277 0.000 8.044) 8.145 13.899 ( 3.799 0.000 15.156) 15.625 14.031 ( 1.652 0.000 -0.140) 1.658 14.213 ( -2.174 0.000 6.975) 7.306 14.364 ( -8.683 0.000 -2.880) 9.148 14.641 ( 5.067 0.000 4.628) 6.863 14.689 ( 7.500 0.000 -5.665) 9.399 14.846 ( 1.419 0.000 -2.643) 3.000 15.345 ( -8.047 0.000 0.844) 8.091 15.873 ( -0.096 0.000 -10.053) 10.053 16.048 ( -10.879 0.000 3.522) 11.435 16.209 ( 1.549 0.000 -11.588) 11.691 16.303 ( 5.054 0.000 -8.975) 10.300 16.548 ( -4.730 0.000 -7.816) 9.136 16.660 ( -3.054 0.000 -11.978) 12.361 19.583 ( 2.742 0.000 7.323) 7.820 19.847 ( -2.485 0.000 5.952) 6.450 19.888 ( -6.177 0.000 7.444) 9.673 20.103 ( 7.237 0.000 4.178) 8.356 20.269 ( -17.573 0.000 7.371) 19.057 20.287 ( 5.916 0.000 5.056) 7.782 20.456 ( 1.109 0.000 0.720) 1.323 20.636 ( -6.124 0.000 -1.519) 6.309 20.796 ( -1.918 0.000 5.409) 5.739 20.868 ( -2.472 0.000 2.060) 3.218 21.459 ( 24.846 0.000 -18.640) 31.061 21.800 ( 2.085 0.000 -13.287) 13.450 22.063 ( 1.066 0.000 -0.352) 1.122 22.077 ( -0.128 0.000 -0.659) 0.671 22.117 ( -0.094 0.000 -0.126) 0.157 22.125 ( 0.586 0.000 -1.505) 1.615 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 13.442 0.000 12.583) 18.412 1.187 ( 13.273 0.000 11.285) 17.422 1.343 ( -7.035 0.000 5.138) 8.712 1.370 ( -4.459 0.000 9.753) 10.724 1.438 ( 6.730 0.000 -2.223) 7.087 1.579 ( -6.802 0.000 -2.828) 7.366 1.589 ( 3.174 0.000 6.558) 7.286 1.640 ( -0.515 0.000 4.782) 4.810 1.799 ( 3.701 0.000 -0.060) 3.702 1.820 ( 6.042 0.000 8.014) 10.036 1.873 ( -3.122 0.000 1.726) 3.568 1.905 ( -1.727 0.000 3.861) 4.229 2.044 ( 5.258 0.000 -0.548) 5.286 2.114 ( 6.321 0.000 5.878) 8.632 2.156 ( -6.214 0.000 -1.518) 6.397 2.235 ( -0.323 0.000 2.409) 2.431 2.312 ( -2.983 0.000 6.550) 7.197 2.402 ( 3.832 0.000 5.581) 6.770 2.468 ( -11.880 0.000 5.804) 13.221 2.495 ( -4.623 0.000 5.489) 7.176 2.664 ( 1.172 0.000 -0.625) 1.329 2.728 ( -6.128 0.000 -1.925) 6.423 3.122 ( 4.703 0.000 -4.573) 6.560 3.171 ( -0.056 0.000 -6.465) 6.465 3.195 ( 4.726 0.000 -2.925) 5.558 3.235 ( 1.346 0.000 -4.520) 4.717 3.290 ( 2.880 0.000 -4.024) 4.948 3.331 ( 0.171 0.000 -2.612) 2.618 3.341 ( -2.266 0.000 -5.568) 6.011 3.374 ( -1.397 0.000 -0.302) 1.429 3.625 ( -0.829 0.000 0.834) 1.176 3.677 ( -6.029 0.000 0.439) 6.045 4.056 ( 1.991 0.000 5.864) 6.193 4.086 ( 7.316 0.000 -0.275) 7.322 4.126 ( -3.308 0.000 8.683) 9.292 4.195 ( -3.055 0.000 1.645) 3.470 4.228 ( 1.900 0.000 5.420) 5.744 4.357 ( -8.692 0.000 7.822) 11.693 4.519 ( 4.578 0.000 5.876) 7.449 4.590 ( -0.541 0.000 6.624) 6.646 4.726 ( 8.881 0.000 2.253) 9.162 4.951 ( -11.327 0.000 -0.841) 11.358 4.976 ( 10.395 0.000 0.956) 10.438 5.090 ( 0.836 0.000 1.955) 2.126 5.121 ( 8.711 0.000 6.010) 10.583 5.248 ( 7.003 0.000 1.676) 7.201 5.273 ( 4.484 0.000 0.692) 4.537 5.302 ( -7.739 0.000 3.601) 8.536 5.467 ( 0.407 0.000 3.362) 3.387 5.506 ( -2.607 0.000 -1.258) 2.894 5.786 ( 5.074 0.000 -0.537) 5.102 5.928 ( -9.308 0.000 4.876) 10.508 6.112 ( 15.637 0.000 -7.634) 17.401 6.238 ( 2.090 0.000 -1.602) 2.633 6.250 ( -0.851 0.000 -3.017) 3.135 6.332 ( -6.992 0.000 -3.153) 7.670 6.478 ( -0.712 0.000 2.393) 2.497 6.521 ( -3.407 0.000 4.584) 5.711 6.771 ( 6.395 0.000 5.732) 8.588 6.943 ( -10.256 0.000 3.950) 10.991 7.227 ( 5.413 0.000 4.542) 7.066 7.284 ( 2.182 0.000 2.308) 3.176 7.310 ( -3.135 0.000 4.283) 5.307 7.362 ( -5.803 0.000 0.890) 5.870 7.565 ( 5.240 0.000 -5.088) 7.304 7.701 ( -8.646 0.000 -3.239) 9.233 8.219 ( 5.241 0.000 -7.420) 9.085 8.293 ( -2.559 0.000 -7.809) 8.217 8.579 ( 9.240 0.000 0.088) 9.240 8.731 ( -5.989 0.000 1.051) 6.080 8.757 ( 2.161 0.000 -7.521) 7.825 8.797 ( -1.363 0.000 -3.908) 4.139 9.276 ( 9.453 0.000 -5.413) 10.893 9.460 ( -8.255 0.000 -8.892) 12.133 9.618 ( 1.059 0.000 -8.893) 8.956 9.693 ( -5.800 0.000 -12.179) 13.490 10.428 ( -1.458 0.000 1.385) 2.011 10.447 ( -3.632 0.000 2.265) 4.280 10.623 ( 7.781 0.000 -1.646) 7.953 10.758 ( -6.229 0.000 -4.878) 7.912 11.640 ( 4.754 0.000 18.415) 19.019 11.749 ( -6.668 0.000 16.531) 17.826 12.189 ( 0.764 0.000 -5.072) 5.129 12.198 ( -0.224 0.000 -5.282) 5.287 12.397 ( 4.985 0.000 3.105) 5.873 12.496 ( -4.835 0.000 2.740) 5.557 12.552 ( 7.893 0.000 19.917) 21.424 12.719 ( -9.898 0.000 16.211) 18.994 13.617 ( 1.986 0.000 5.284) 5.645 13.661 ( -2.343 0.000 6.203) 6.631 13.992 ( 5.867 0.000 15.351) 16.434 14.091 ( 4.678 0.000 -0.814) 4.749 14.116 ( -6.752 0.000 13.750) 15.318 14.208 ( -7.420 0.000 -1.774) 7.629 14.808 ( 4.642 0.000 -4.642) 6.565 14.828 ( 13.504 0.000 2.469) 13.728 14.858 ( -0.699 0.000 -3.588) 3.655 15.111 ( -15.059 0.000 2.410) 15.250 15.876 ( 0.641 0.000 -6.642) 6.673 15.911 ( -3.558 0.000 -1.814) 3.994 16.275 ( 5.129 0.000 -11.904) 12.962 16.370 ( -1.894 0.000 -8.625) 8.830 16.480 ( 1.613 0.000 -10.729) 10.849 16.575 ( -5.583 0.000 -9.632) 11.133 19.657 ( 4.916 0.000 7.091) 8.628 19.765 ( -6.278 0.000 7.026) 9.422 19.858 ( 3.574 0.000 7.682) 8.472 19.981 ( -9.466 0.000 8.658) 12.828 20.304 ( 9.479 0.000 2.195) 9.730 20.397 ( 5.075 0.000 4.950) 7.089 20.461 ( -1.296 0.000 3.419) 3.656 20.485 ( -9.161 0.000 0.214) 9.163 20.773 ( 0.253 0.000 3.313) 3.322 20.811 ( -3.140 0.000 2.312) 3.900 21.772 ( 8.278 0.000 -19.676) 21.346 21.831 ( 0.386 0.000 -15.156) 15.160 22.088 ( 1.369 0.000 -0.346) 1.412 22.091 ( 1.738 0.000 -1.564) 2.338 22.110 ( -0.792 0.000 -0.284) 0.842 22.123 ( -0.991 0.000 -3.120) 3.273 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 4.618 16.336) 16.977 0.898 ( 0.000 7.831 17.320) 19.008 1.188 ( 0.000 -6.160 -2.836) 6.781 1.255 ( 0.000 -2.919 12.601) 12.935 1.457 ( 0.000 2.023 20.101) 20.202 1.514 ( 0.000 3.333 4.752) 5.804 1.597 ( 0.000 -1.571 1.404) 2.107 1.715 ( 0.000 0.422 0.200) 0.467 1.749 ( 0.000 4.428 0.073) 4.429 1.818 ( 0.000 1.114 12.596) 12.645 1.887 ( 0.000 0.813 6.137) 6.191 1.914 ( 0.000 -0.162 1.376) 1.385 1.990 ( 0.000 4.244 2.473) 4.912 2.092 ( 0.000 4.001 4.568) 6.073 2.111 ( 0.000 3.944 0.776) 4.019 2.283 ( 0.000 -2.197 0.055) 2.197 2.412 ( 0.000 -3.177 -0.149) 3.180 2.455 ( 0.000 -6.755 0.920) 6.818 2.539 ( 0.000 -5.328 2.288) 5.798 2.636 ( 0.000 0.999 -0.739) 1.243 2.806 ( 0.000 -0.807 0.446) 0.922 2.930 ( 0.000 -2.169 0.003) 2.169 2.991 ( 0.000 2.338 1.149) 2.605 3.076 ( 0.000 -3.578 -9.072) 9.752 3.082 ( 0.000 -2.034 -5.455) 5.822 3.133 ( 0.000 -0.517 -8.511) 8.527 3.280 ( 0.000 5.183 -2.512) 5.760 3.282 ( 0.000 -2.257 -4.236) 4.800 3.377 ( 0.000 -1.786 6.719) 6.953 3.402 ( 0.000 0.833 -5.481) 5.544 3.741 ( 0.000 0.071 -7.022) 7.022 3.841 ( 0.000 -3.417 -2.984) 4.537 3.956 ( 0.000 -1.132 12.395) 12.447 4.053 ( 0.000 -2.322 8.956) 9.252 4.136 ( 0.000 2.736 3.366) 4.337 4.140 ( 0.000 0.974 4.707) 4.807 4.385 ( 0.000 3.868 9.001) 9.797 4.458 ( 0.000 -4.971 5.492) 7.407 4.541 ( 0.000 -6.000 5.447) 8.104 4.550 ( 0.000 8.514 -1.645) 8.671 4.623 ( 0.000 9.147 -5.602) 10.726 4.780 ( 0.000 2.933 4.988) 5.786 4.839 ( 0.000 4.652 7.233) 8.600 4.986 ( 0.000 -2.224 3.230) 3.921 5.025 ( 0.000 8.676 4.745) 9.889 5.187 ( 0.000 5.113 -2.107) 5.530 5.396 ( 0.000 0.492 2.564) 2.610 5.411 ( 0.000 1.282 2.930) 3.198 5.469 ( 0.000 5.738 3.651) 6.801 5.490 ( 0.000 5.802 -3.855) 6.966 5.541 ( 0.000 4.938 -10.728) 11.809 5.729 ( 0.000 1.349 -2.300) 2.666 6.143 ( 0.000 -1.773 1.052) 2.062 6.274 ( 0.000 -3.939 -2.787) 4.825 6.285 ( 0.000 -6.352 5.582) 8.457 6.387 ( 0.000 2.888 12.115) 12.454 6.418 ( 0.000 -2.468 -0.475) 2.513 6.664 ( 0.000 5.347 9.532) 10.929 6.763 ( 0.000 1.352 10.351) 10.439 6.938 ( 0.000 -14.196 -3.229) 14.558 6.992 ( 0.000 -8.671 3.884) 9.501 7.149 ( 0.000 -10.280 2.755) 10.643 7.399 ( 0.000 6.000 -1.782) 6.259 7.546 ( 0.000 6.742 -3.730) 7.705 7.741 ( 0.000 8.931 1.503) 9.057 8.005 ( 0.000 0.041 -4.263) 4.263 8.146 ( 0.000 12.044 -3.326) 12.495 8.315 ( 0.000 -0.384 -12.160) 12.166 8.317 ( 0.000 -0.763 -5.635) 5.686 8.729 ( 0.000 -0.353 -13.943) 13.948 8.742 ( 0.000 -2.158 0.673) 2.260 8.810 ( 0.000 1.901 4.102) 4.521 9.139 ( 0.000 -0.144 -0.890) 0.901 9.525 ( 0.000 -5.469 -10.866) 12.164 9.701 ( 0.000 -3.445 -6.210) 7.101 9.775 ( 0.000 -5.171 -13.839) 14.773 10.397 ( 0.000 1.175 3.237) 3.443 10.524 ( 0.000 2.262 0.287) 2.281 10.573 ( 0.000 -3.407 0.869) 3.516 10.844 ( 0.000 -4.368 -7.423) 8.613 11.575 ( 0.000 2.653 18.082) 18.276 11.888 ( 0.000 -6.529 10.523) 12.384 12.196 ( 0.000 0.297 0.755) 0.812 12.198 ( 0.000 2.238 -2.708) 3.513 12.339 ( 0.000 4.209 2.644) 4.971 12.398 ( 0.000 5.809 20.898) 21.690 12.578 ( 0.000 -1.281 1.287) 1.816 12.943 ( 0.000 -7.990 5.358) 9.620 13.599 ( 0.000 0.730 7.023) 7.061 13.686 ( 0.000 -1.939 9.298) 9.498 13.849 ( 0.000 -0.850 14.056) 14.081 13.945 ( 0.000 -5.111 5.941) 7.837 14.264 ( 0.000 3.467 -1.508) 3.781 14.508 ( 0.000 -3.663 -5.211) 6.370 14.556 ( 0.000 3.678 -0.082) 3.679 14.634 ( 0.000 1.752 0.433) 1.805 14.859 ( 0.000 3.068 -0.189) 3.073 15.455 ( 0.000 3.676 -0.714) 3.745 15.722 ( 0.000 -28.201 12.141) 30.703 15.824 ( 0.000 -4.722 -10.114) 11.162 16.254 ( 0.000 1.363 -11.330) 11.411 16.321 ( 0.000 0.979 -7.777) 7.838 16.662 ( 0.000 3.407 -8.726) 9.367 16.697 ( 0.000 0.731 -14.193) 14.212 19.591 ( 0.000 3.307 7.504) 8.200 19.905 ( 0.000 -0.673 8.591) 8.617 19.914 ( 0.000 -4.927 10.397) 11.506 20.001 ( 0.000 3.724 0.613) 3.774 20.155 ( 0.000 -5.279 5.859) 7.887 20.379 ( 0.000 -5.649 0.025) 5.650 20.702 ( 0.000 4.107 -3.405) 5.334 20.732 ( 0.000 3.553 -5.302) 6.382 20.817 ( 0.000 -0.171 4.157) 4.161 20.896 ( 0.000 -0.126 0.690) 0.701 21.106 ( 0.000 8.870 -3.210) 9.433 21.717 ( 0.000 -5.939 -12.487) 13.828 22.057 ( 0.000 -0.016 -0.549) 0.549 22.089 ( 0.000 -1.122 0.318) 1.166 22.106 ( 0.000 2.505 -1.799) 3.084 22.149 ( 0.000 1.566 -0.533) 1.654 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 11.697 3.073 15.234) 19.451 0.981 ( 9.297 5.004 14.063) 17.585 1.235 ( 4.937 -5.674 -2.576) 7.950 1.294 ( 3.550 -4.051 10.091) 11.439 1.468 ( -2.597 1.630 6.523) 7.208 1.553 ( -1.698 -4.476 6.386) 7.981 1.561 ( 3.707 1.120 12.052) 12.659 1.710 ( -1.322 0.396 0.046) 1.380 1.742 ( -3.917 1.343 8.526) 9.479 1.785 ( -0.466 3.674 -1.373) 3.949 1.883 ( 1.592 -0.766 6.285) 6.529 1.945 ( 3.635 1.874 2.952) 5.044 1.978 ( -0.248 2.373 3.656) 4.366 2.109 ( 1.767 5.803 3.031) 6.781 2.187 ( 3.251 0.425 1.256) 3.511 2.239 ( -2.846 -0.749 -0.150) 2.947 2.367 ( -4.250 -4.680 2.268) 6.716 2.413 ( -2.263 -2.161 3.044) 4.365 2.522 ( -1.763 -2.605 2.237) 3.859 2.642 ( -0.772 0.850 0.063) 1.150 2.724 ( -6.180 0.986 -0.361) 6.268 2.910 ( -8.186 0.154 -2.781) 8.647 2.996 ( 4.226 -2.165 -0.161) 4.751 3.062 ( 3.842 -0.609 -2.955) 4.885 3.131 ( 1.844 -1.996 -5.544) 6.175 3.164 ( 3.005 -0.771 -6.111) 6.854 3.262 ( 1.096 0.909 -5.416) 5.600 3.344 ( 1.278 0.808 -2.131) 2.613 3.368 ( -0.250 -0.413 -0.095) 0.492 3.409 ( 0.845 2.066 -2.568) 3.403 3.697 ( -3.695 0.399 -2.753) 4.625 3.786 ( -7.743 -3.599 5.060) 9.925 3.930 ( 4.769 -1.565 -2.140) 5.456 4.068 ( -0.524 1.483 6.570) 6.755 4.144 ( 1.871 1.956 7.850) 8.304 4.237 ( 4.719 2.923 5.177) 7.591 4.306 ( -7.051 -3.055 6.417) 10.011 4.402 ( -4.643 -1.095 4.165) 6.333 4.516 ( 2.748 3.993 2.073) 5.272 4.559 ( -0.881 2.464 4.161) 4.916 4.698 ( 4.131 1.750 -0.047) 4.487 4.802 ( 2.366 0.275 6.328) 6.762 4.885 ( 6.211 2.825 4.717) 8.295 5.028 ( 3.329 -1.482 3.083) 4.773 5.100 ( 5.767 5.847 2.154) 8.490 5.210 ( 2.515 3.822 -1.159) 4.720 5.307 ( -4.622 6.428 3.508) 8.660 5.401 ( -3.169 -1.102 2.540) 4.208 5.462 ( -0.751 0.875 -0.334) 1.201 5.501 ( 0.003 -0.114 -4.529) 4.531 5.738 ( 1.699 0.801 -1.785) 2.591 5.758 ( 16.902 4.227 -3.995) 17.874 6.132 ( -7.982 1.116 7.471) 10.990 6.176 ( -1.486 -3.176 -0.936) 3.630 6.267 ( -1.325 -5.311 -3.028) 6.256 6.329 ( -1.633 -5.227 0.213) 5.480 6.506 ( 2.707 2.706 5.240) 6.489 6.657 ( -1.334 6.532 10.203) 12.188 6.707 ( -2.867 -2.100 4.757) 5.938 6.902 ( -4.015 -13.309 3.051) 14.232 7.063 ( 6.262 -4.507 3.381) 8.424 7.179 ( 2.177 -9.804 3.388) 10.599 7.372 ( -1.646 5.988 1.370) 6.359 7.568 ( 0.342 7.217 -7.762) 10.604 7.675 ( -4.525 8.897 2.925) 10.401 7.977 ( -6.338 7.469 -5.619) 11.292 8.128 ( 2.998 3.127 -5.928) 7.342 8.315 ( -0.291 -0.285 -7.237) 7.249 8.393 ( 5.962 -0.916 -6.475) 8.849 8.726 ( 0.201 -0.480 -11.080) 11.092 8.747 ( -1.032 -3.737 0.922) 3.985 8.814 ( 0.027 0.591 0.947) 1.116 9.159 ( 3.021 0.648 -2.653) 4.072 9.484 ( -4.066 -6.296 -10.007) 12.502 9.659 ( -2.287 -0.997 -7.975) 8.356 9.783 ( -0.218 -1.332 -12.603) 12.675 10.444 ( 3.339 -1.835 3.098) 4.910 10.497 ( -1.561 2.210 0.449) 2.742 10.580 ( 0.322 2.226 0.108) 2.252 10.818 ( -2.701 -3.477 -6.645) 7.971 11.593 ( 1.953 2.120 17.981) 18.211 11.841 ( -4.523 -3.982 13.098) 14.417 12.160 ( -0.502 -1.231 -0.226) 1.348 12.216 ( -0.783 2.063 -3.756) 4.357 12.356 ( 1.754 3.099 2.055) 4.112 12.441 ( 3.946 2.487 20.606) 21.127 12.562 ( -1.691 -0.392 2.424) 2.982 12.852 ( -8.140 -6.180 10.804) 14.872 13.598 ( 0.309 0.476 6.317) 6.343 13.683 ( -0.640 -1.222 7.630) 7.754 13.866 ( 2.198 -2.931 14.407) 14.866 13.978 ( 2.721 -3.371 6.956) 8.194 14.252 ( -2.250 2.418 1.015) 3.456 14.396 ( -10.477 2.837 -0.517) 10.866 14.594 ( 7.920 -2.766 -1.292) 8.488 14.722 ( 5.719 1.735 -2.726) 6.568 14.880 ( 1.733 3.011 -0.700) 3.544 15.372 ( -9.232 1.718 0.070) 9.391 15.720 ( 0.998 -19.957 7.059) 21.192 15.821 ( -0.511 -5.458 -8.555) 10.161 16.269 ( 1.180 1.636 -11.036) 11.219 16.341 ( 2.865 1.795 -8.074) 8.753 16.585 ( -6.011 2.517 -10.889) 12.690 16.678 ( -2.922 1.373 -11.407) 11.855 19.621 ( 3.015 3.547 7.316) 8.671 19.837 ( -2.386 0.036 8.285) 8.622 19.901 ( -3.818 0.490 7.825) 8.720 20.078 ( 7.589 -2.017 2.002) 8.104 20.224 ( 4.735 -4.945 6.667) 9.557 20.354 ( -17.717 5.879 1.642) 18.740 20.391 ( -0.071 -4.290 1.953) 4.714 20.684 ( -7.635 2.726 -0.900) 8.157 20.789 ( -1.296 -0.031 4.217) 4.411 20.873 ( -2.092 0.371 1.639) 2.684 21.461 ( 20.572 0.648 -14.694) 25.290 21.750 ( 2.746 -4.800 -12.606) 13.765 22.053 ( -0.217 -1.384 -0.191) 1.414 22.081 ( -1.221 0.557 -0.334) 1.383 22.124 ( 2.608 2.430 -1.746) 3.969 22.178 ( 2.049 2.764 -2.259) 4.116 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 12.607 0.192 12.877) 18.022 1.190 ( 9.586 0.409 10.648) 14.333 1.336 ( 2.518 -3.312 3.618) 5.514 1.368 ( -1.604 -0.616 5.839) 6.087 1.387 ( -0.368 -0.739 3.950) 4.036 1.455 ( -4.911 -6.991 3.322) 9.166 1.599 ( -1.859 -0.818 7.500) 7.770 1.645 ( -4.585 -1.999 3.625) 6.177 1.725 ( 4.044 -4.774 4.535) 7.728 1.789 ( -1.450 -2.413 0.984) 2.982 1.922 ( 2.906 3.802 3.227) 5.772 1.969 ( -0.694 3.381 3.287) 4.767 2.042 ( 3.833 0.656 -0.548) 3.927 2.124 ( -5.026 -2.679 -1.905) 6.006 2.164 ( 4.364 4.159 1.968) 6.341 2.248 ( -4.332 -0.352 -0.047) 4.346 2.298 ( 3.958 0.309 6.492) 7.610 2.438 ( -7.441 -0.726 3.474) 8.244 2.445 ( 4.529 3.447 6.776) 8.850 2.551 ( -6.004 3.079 6.271) 9.212 2.687 ( 1.272 1.955 -1.313) 2.676 2.756 ( -6.294 2.291 -1.621) 6.892 3.091 ( 4.282 -2.806 -2.804) 5.837 3.124 ( 1.533 -4.658 -3.538) 6.047 3.168 ( 1.875 -1.294 -3.012) 3.777 3.198 ( -0.132 -3.367 -4.809) 5.872 3.303 ( 2.235 2.337 -4.470) 5.517 3.331 ( -1.228 0.821 -3.710) 3.993 3.382 ( 1.637 2.401 -3.929) 4.887 3.416 ( -0.809 2.891 -2.257) 3.756 3.635 ( -1.285 0.191 1.413) 1.919 3.670 ( -4.367 -0.982 -0.302) 4.486 4.054 ( 7.398 -1.759 -0.811) 7.647 4.066 ( 1.391 0.801 5.774) 5.993 4.130 ( -4.787 -0.235 6.912) 8.411 4.193 ( -5.356 0.204 2.057) 5.741 4.277 ( 2.303 3.751 5.548) 7.082 4.339 ( -2.203 -0.750 8.149) 8.475 4.552 ( 1.792 2.925 4.980) 6.047 4.594 ( -0.511 0.545 6.313) 6.357 4.736 ( 6.383 -0.289 0.912) 6.454 4.882 ( -3.954 -5.355 0.271) 6.662 4.986 ( 7.492 1.095 2.888) 8.104 5.094 ( -0.197 -1.502 3.449) 3.767 5.154 ( 4.898 3.594 3.657) 7.091 5.284 ( 2.359 2.200 0.208) 3.233 5.305 ( -3.772 1.146 4.358) 5.877 5.318 ( 2.351 4.540 2.587) 5.730 5.439 ( -1.052 -2.062 1.757) 2.906 5.468 ( -3.259 -2.831 -0.383) 4.334 5.785 ( 4.351 -0.096 0.358) 4.367 5.916 ( -8.776 -1.442 3.410) 9.525 6.063 ( 9.877 -3.436 -2.452) 10.741 6.187 ( -3.388 -5.326 -1.560) 6.502 6.237 ( 2.693 -2.668 -3.806) 5.372 6.304 ( -2.031 -2.060 -3.001) 4.168 6.526 ( 0.899 4.697 2.439) 5.368 6.582 ( -4.720 3.913 2.655) 6.681 6.732 ( 3.919 -1.679 7.645) 8.754 6.817 ( -4.578 -7.374 6.643) 10.930 7.169 ( 3.969 -4.680 4.642) 7.694 7.204 ( 0.037 -7.094 4.923) 8.635 7.377 ( 2.852 5.832 2.832) 7.083 7.479 ( -7.079 7.024 0.349) 9.978 7.688 ( 4.731 10.084 -6.355) 12.824 7.819 ( -8.502 10.869 -7.074) 15.507 8.221 ( 5.130 0.109 -7.457) 9.052 8.294 ( -2.289 0.239 -8.193) 8.510 8.520 ( 7.297 -4.804 -2.283) 9.029 8.660 ( -6.743 -5.695 -0.057) 8.827 8.755 ( 2.016 -1.223 -6.151) 6.588 8.797 ( -1.874 -1.028 -2.869) 3.578 9.261 ( 6.747 -1.098 -5.995) 9.093 9.386 ( -6.041 -5.078 -8.553) 11.638 9.665 ( 3.218 3.765 -9.953) 11.117 9.746 ( -3.832 3.591 -11.627) 12.758 10.458 ( -0.070 2.091 1.514) 2.583 10.478 ( -1.683 3.102 2.028) 4.071 10.635 ( 5.530 1.271 -1.624) 5.902 10.743 ( -5.104 -1.496 -4.313) 6.848 11.650 ( 3.994 0.935 17.609) 18.080 11.741 ( -5.381 -0.786 16.363) 17.243 12.170 ( 1.041 -1.958 -3.041) 3.763 12.192 ( -1.264 -0.397 -4.747) 4.928 12.407 ( 3.615 1.150 4.035) 5.538 12.478 ( -2.612 -1.257 8.177) 8.676 12.564 ( 4.497 0.779 15.247) 15.916 12.689 ( -8.037 -2.867 17.192) 19.193 13.618 ( 1.737 0.158 5.280) 5.560 13.657 ( -1.967 -0.423 5.812) 6.150 13.939 ( 5.228 -4.251 15.565) 16.961 14.016 ( -0.428 -3.730 12.647) 13.192 14.184 ( -3.059 2.987 2.178) 4.798 14.219 ( -6.222 0.923 -1.854) 6.558 14.795 ( 9.452 -0.607 -4.354) 10.424 14.818 ( 3.703 0.416 -3.134) 4.869 14.919 ( 4.263 3.561 -0.043) 5.555 15.135 ( -14.232 1.957 0.462) 14.373 15.761 ( 2.549 -10.721 -0.569) 11.035 15.802 ( -1.596 -6.879 -5.480) 8.938 16.313 ( 3.725 2.032 -11.179) 11.957 16.387 ( -1.512 1.255 -8.670) 8.890 16.505 ( 0.965 2.035 -11.442) 11.661 16.592 ( -5.539 1.419 -9.955) 11.481 19.695 ( 4.369 3.321 6.884) 8.804 19.779 ( -4.292 1.506 7.065) 8.402 19.893 ( 4.217 3.324 7.270) 9.038 20.043 ( -11.178 5.591 6.795) 14.226 20.251 ( 8.017 -4.666 1.874) 9.463 20.319 ( 2.265 -5.940 4.493) 7.784 20.406 ( 1.199 -3.782 3.759) 5.466 20.509 ( -9.284 -0.870 1.788) 9.494 20.782 ( 0.830 1.249 2.558) 2.965 20.821 ( -2.863 0.883 1.790) 3.490 21.727 ( 7.568 -3.288 -15.213) 17.307 21.787 ( 0.248 -3.817 -13.214) 13.756 22.052 ( 0.162 -1.495 -0.036) 1.504 22.061 ( -0.799 -0.406 -0.164) 0.911 22.181 ( 2.662 4.470 -4.176) 6.671 22.204 ( 0.310 4.218 -4.335) 6.056 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 6.680 9.812) 11.870 1.030 ( 0.000 -8.591 2.662) 8.994 1.055 ( 0.000 7.112 14.315) 15.984 1.174 ( 0.000 -5.027 13.466) 14.374 1.500 ( 0.000 1.634 9.513) 9.653 1.526 ( 0.000 -1.364 3.864) 4.098 1.654 ( 0.000 5.519 3.580) 6.579 1.726 ( 0.000 -0.864 1.693) 1.901 1.827 ( 0.000 2.569 2.529) 3.605 1.836 ( 0.000 0.962 8.723) 8.776 1.897 ( 0.000 0.371 4.123) 4.140 1.906 ( 0.000 -0.525 1.795) 1.870 2.085 ( 0.000 4.140 1.538) 4.416 2.138 ( 0.000 -1.840 1.308) 2.257 2.185 ( 0.000 5.023 6.047) 7.861 2.272 ( 0.000 0.130 -0.366) 0.388 2.312 ( 0.000 -4.764 2.551) 5.405 2.332 ( 0.000 -4.387 -1.065) 4.514 2.501 ( 0.000 2.522 5.273) 5.845 2.597 ( 0.000 -4.917 3.082) 5.803 2.821 ( 0.000 2.429 0.600) 2.502 2.880 ( 0.000 -2.943 0.586) 3.001 3.030 ( 0.000 1.294 1.576) 2.039 3.044 ( 0.000 -0.503 -8.276) 8.292 3.065 ( 0.000 0.781 -9.888) 9.919 3.105 ( 0.000 -2.446 -4.910) 5.485 3.277 ( 0.000 1.868 -2.431) 3.065 3.323 ( 0.000 -1.887 -0.139) 1.892 3.387 ( 0.000 2.926 -0.570) 2.981 3.414 ( 0.000 0.063 -4.210) 4.210 3.743 ( 0.000 0.471 -7.773) 7.787 3.773 ( 0.000 -2.734 -6.204) 6.780 3.951 ( 0.000 0.881 11.587) 11.620 3.993 ( 0.000 -3.090 10.938) 11.366 4.153 ( 0.000 1.024 5.755) 5.845 4.171 ( 0.000 0.366 4.744) 4.758 4.362 ( 0.000 -2.435 9.091) 9.411 4.395 ( 0.000 -4.459 10.597) 11.497 4.528 ( 0.000 6.390 3.977) 7.526 4.631 ( 0.000 -1.872 2.103) 2.816 4.750 ( 0.000 3.817 0.478) 3.847 4.792 ( 0.000 -0.734 4.862) 4.917 4.940 ( 0.000 3.877 2.835) 4.803 4.981 ( 0.000 -0.223 1.349) 1.368 5.239 ( 0.000 10.060 0.601) 10.078 5.311 ( 0.000 6.516 -1.763) 6.750 5.371 ( 0.000 -3.189 -0.469) 3.223 5.404 ( 0.000 -2.067 -0.989) 2.291 5.606 ( 0.000 7.950 4.177) 8.980 5.645 ( 0.000 7.430 4.143) 8.506 5.656 ( 0.000 4.450 -3.752) 5.821 5.747 ( 0.000 -0.980 3.798) 3.923 6.121 ( 0.000 -3.966 -4.301) 5.851 6.147 ( 0.000 0.412 -5.159) 5.176 6.156 ( 0.000 -5.555 -0.342) 5.566 6.293 ( 0.000 -11.517 -8.765) 14.473 6.503 ( 0.000 6.649 12.665) 14.304 6.617 ( 0.000 -5.869 10.197) 11.765 6.797 ( 0.000 1.693 6.940) 7.144 6.828 ( 0.000 1.240 8.951) 9.036 6.872 ( 0.000 -2.178 -0.376) 2.210 6.962 ( 0.000 -7.775 3.205) 8.409 7.534 ( 0.000 6.544 -3.735) 7.535 7.615 ( 0.000 -0.598 -3.911) 3.957 7.899 ( 0.000 6.503 0.432) 6.517 7.988 ( 0.000 -2.253 -1.397) 2.651 8.255 ( 0.000 1.654 -15.190) 15.280 8.300 ( 0.000 -1.693 -17.105) 17.188 8.467 ( 0.000 12.207 -1.647) 12.318 8.653 ( 0.000 -6.706 -2.106) 7.029 8.733 ( 0.000 1.495 -5.379) 5.583 8.797 ( 0.000 -3.448 2.897) 4.504 9.194 ( 0.000 6.266 -4.266) 7.581 9.365 ( 0.000 -9.692 -8.124) 12.646 9.650 ( 0.000 -0.736 -8.236) 8.268 9.681 ( 0.000 -3.568 -11.040) 11.602 10.433 ( 0.000 2.501 2.035) 3.224 10.497 ( 0.000 -3.816 0.992) 3.943 10.599 ( 0.000 5.350 -2.579) 5.939 10.727 ( 0.000 -6.866 -5.843) 9.016 11.649 ( 0.000 4.717 16.861) 17.508 11.758 ( 0.000 -6.155 14.424) 15.682 12.209 ( 0.000 0.901 0.523) 1.042 12.221 ( 0.000 0.023 -1.539) 1.539 12.444 ( 0.000 5.511 2.506) 6.054 12.534 ( 0.000 -3.332 2.337) 4.070 12.542 ( 0.000 8.711 20.046) 21.857 12.742 ( 0.000 -11.013 15.969) 19.398 13.619 ( 0.000 1.263 7.452) 7.559 13.648 ( 0.000 -1.653 8.358) 8.520 13.837 ( 0.000 0.061 12.583) 12.583 13.864 ( 0.000 -2.764 10.457) 10.816 14.337 ( 0.000 4.034 -3.080) 5.075 14.423 ( 0.000 -4.509 -3.450) 5.677 14.628 ( 0.000 2.974 -1.568) 3.362 14.658 ( 0.000 0.099 -1.639) 1.642 14.965 ( 0.000 8.422 5.576) 10.101 15.226 ( 0.000 -18.560 12.888) 22.595 15.573 ( 0.000 6.245 -3.129) 6.985 15.706 ( 0.000 -6.722 -7.093) 9.772 16.286 ( 0.000 1.676 -10.218) 10.354 16.315 ( 0.000 -1.103 -8.848) 8.916 16.703 ( 0.000 1.006 -11.344) 11.389 16.709 ( 0.000 0.297 -13.079) 13.083 19.679 ( 0.000 5.379 7.939) 9.590 19.797 ( 0.000 -6.280 8.945) 10.929 19.934 ( 0.000 3.588 10.108) 10.726 20.035 ( 0.000 -6.114 8.287) 10.299 20.104 ( 0.000 6.440 0.083) 6.441 20.245 ( 0.000 -7.351 0.477) 7.366 20.785 ( 0.000 1.745 -3.125) 3.579 20.793 ( 0.000 4.434 -0.513) 4.463 20.809 ( 0.000 -0.543 -1.350) 1.455 20.870 ( 0.000 -2.719 -1.351) 3.036 21.320 ( 0.000 11.832 -6.574) 13.536 21.549 ( 0.000 -10.562 -10.202) 14.685 22.059 ( 0.000 0.337 0.104) 0.353 22.071 ( 0.000 -0.783 0.324) 0.847 22.154 ( 0.000 1.794 -2.239) 2.869 22.169 ( 0.000 0.243 -1.489) 1.509 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.20 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.975 4.930 9.745) 14.136 1.094 ( 4.695 5.696 11.934) 14.032 1.101 ( 6.782 -6.946 2.861) 10.120 1.200 ( 3.099 -5.114 10.731) 12.285 1.486 ( -1.699 -1.581 7.319) 7.678 1.533 ( -1.439 3.387 7.580) 8.426 1.583 ( -4.397 1.582 6.481) 7.990 1.683 ( -5.562 -3.246 3.135) 7.163 1.768 ( -5.384 0.901 6.452) 8.452 1.832 ( -3.862 -0.058 0.729) 3.931 1.874 ( 2.661 0.794 1.346) 3.085 1.975 ( 6.116 1.333 1.532) 6.444 2.054 ( -1.480 3.415 0.925) 3.835 2.144 ( -2.973 -2.040 3.015) 4.700 2.194 ( 0.773 2.103 4.268) 4.820 2.249 ( -1.508 -3.353 0.549) 3.717 2.292 ( 2.538 1.571 2.812) 4.101 2.400 ( 3.233 -1.090 -0.047) 3.412 2.507 ( 0.184 3.047 4.615) 5.533 2.613 ( 0.495 -4.042 2.872) 4.983 2.751 ( -4.178 1.358 -1.125) 4.535 2.922 ( -4.024 0.629 -1.958) 4.519 2.948 ( 1.371 -1.793 1.014) 2.474 3.046 ( -0.408 -0.799 -4.266) 4.359 3.098 ( 2.212 -1.135 -6.023) 6.516 3.147 ( 2.608 -0.426 -3.920) 4.728 3.305 ( 2.718 2.819 -3.344) 5.149 3.350 ( 1.693 -1.476 -1.210) 2.551 3.370 ( -0.313 1.049 -4.883) 5.004 3.449 ( 2.425 1.454 -1.344) 3.131 3.693 ( -3.336 -0.396 -5.624) 6.551 3.720 ( -7.029 -2.254 5.497) 9.203 3.904 ( 3.903 -0.843 -2.881) 4.924 4.082 ( 1.148 -0.078 6.975) 7.069 4.182 ( 1.188 1.839 8.241) 8.527 4.239 ( 4.164 -2.166 8.071) 9.337 4.276 ( -0.135 0.827 6.726) 6.778 4.397 ( -7.187 -1.266 0.920) 7.356 4.535 ( 4.217 1.469 9.066) 10.107 4.640 ( -0.025 2.670 3.137) 4.119 4.723 ( -1.945 0.917 1.640) 2.705 4.778 ( -0.612 -2.387 4.656) 5.268 4.954 ( 1.859 1.740 4.488) 5.160 5.041 ( 3.941 2.188 0.901) 4.597 5.200 ( -1.896 2.615 -1.359) 3.504 5.312 ( 0.291 5.620 -1.277) 5.771 5.376 ( -2.590 -1.263 2.419) 3.762 5.425 ( 2.286 2.936 2.761) 4.634 5.493 ( -6.591 0.172 -4.082) 7.755 5.553 ( -5.369 7.658 4.347) 10.313 5.744 ( 0.179 -1.318 4.077) 4.289 5.817 ( 8.411 1.497 2.582) 8.925 6.085 ( -4.327 -6.207 -1.937) 7.811 6.109 ( -5.813 -4.239 -0.970) 7.260 6.161 ( 1.007 1.060 -2.384) 2.797 6.229 ( -0.093 -5.626 -6.126) 8.317 6.551 ( 1.847 -1.100 5.591) 5.990 6.666 ( 0.856 1.450 7.170) 7.365 6.710 ( -1.383 -0.346 7.581) 7.714 6.829 ( -0.176 3.964 8.273) 9.175 6.974 ( 6.000 -3.573 3.789) 7.945 7.002 ( 3.509 -6.954 3.077) 8.375 7.484 ( -2.987 4.020 0.555) 5.039 7.673 ( 2.541 2.559 -10.203) 10.821 7.813 ( -4.481 4.233 4.601) 7.692 8.058 ( 4.468 1.374 -5.977) 7.588 8.184 ( -3.792 1.070 -13.917) 14.464 8.349 ( 1.660 -0.010 -14.685) 14.779 8.435 ( -2.409 8.331 -1.708) 8.839 8.627 ( -3.452 -7.714 -0.873) 8.496 8.727 ( -0.519 1.146 -5.307) 5.454 8.782 ( -1.485 -3.536 0.827) 3.923 9.203 ( 1.459 3.487 -5.479) 6.656 9.352 ( -1.730 -5.975 -7.744) 9.933 9.651 ( 2.690 0.443 -10.659) 11.002 9.747 ( 4.120 -1.800 -9.822) 10.802 10.416 ( 1.272 -0.763 3.624) 3.915 10.549 ( 1.686 2.047 -0.940) 2.814 10.630 ( 2.769 3.438 -1.942) 4.823 10.725 ( -0.312 -5.436 -4.978) 7.378 11.649 ( 0.178 3.105 15.224) 15.539 11.753 ( -0.692 -4.115 16.626) 17.142 12.144 ( -2.498 -0.296 1.070) 2.734 12.251 ( -1.473 1.041 -4.108) 4.487 12.423 ( -0.859 2.481 7.187) 7.651 12.489 ( -1.639 1.657 9.890) 10.161 12.572 ( 0.414 2.632 9.923) 10.274 12.701 ( -3.794 -7.881 18.152) 20.150 13.610 ( -0.013 0.523 7.709) 7.727 13.659 ( 0.164 -0.864 6.210) 6.272 13.813 ( 0.429 -1.689 13.189) 13.303 13.932 ( 3.736 -1.211 12.000) 12.626 14.287 ( -3.542 1.021 -1.879) 4.138 14.441 ( -12.648 1.012 4.282) 13.392 14.564 ( 11.766 -0.093 -7.783) 14.108 14.743 ( 4.577 0.382 -2.600) 5.278 14.950 ( -0.317 3.461 3.443) 4.892 15.276 ( 0.709 -9.267 5.318) 10.708 15.548 ( -0.561 2.411 -1.997) 3.181 15.702 ( -0.713 -5.612 -5.160) 7.657 16.292 ( 1.159 0.695 -10.108) 10.198 16.356 ( 3.594 0.096 -8.573) 9.296 16.621 ( -5.967 0.949 -12.864) 14.212 16.698 ( -2.830 0.556 -11.102) 11.471 19.704 ( 2.443 3.875 7.524) 8.809 19.848 ( 3.869 -0.618 7.705) 8.643 19.883 ( -2.273 -0.661 9.947) 10.225 20.058 ( 1.694 -0.887 2.288) 2.982 20.150 ( 3.887 -0.267 6.137) 7.270 20.266 ( 1.611 -5.515 1.038) 5.839 20.498 ( -17.010 5.262 -1.747) 17.890 20.679 ( -11.118 -2.171 1.451) 11.421 20.820 ( -0.198 1.869 2.154) 2.859 20.879 ( -2.372 0.224 -0.314) 2.403 21.501 ( 12.884 3.408 -10.891) 17.211 21.633 ( 6.217 -5.944 -10.458) 13.541 22.036 ( -0.636 -0.374 0.159) 0.754 22.088 ( -0.949 0.190 -0.086) 0.972 22.166 ( 3.740 1.245 -3.184) 5.068 22.219 ( 3.166 1.173 -3.030) 4.537 ======================= Grid point 62 (27/45) ======================= q-point: ( 0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 8.668 1.221 11.456) 14.417 1.216 ( 5.123 0.667 8.541) 9.982 1.243 ( 6.907 -3.009 5.510) 9.334 1.302 ( 6.754 -4.062 4.626) 9.139 1.390 ( -7.497 0.960 6.068) 9.692 1.423 ( -7.004 0.858 6.626) 9.680 1.567 ( -2.662 -3.399 8.516) 9.548 1.578 ( -2.049 -1.327 8.053) 8.415 1.677 ( -1.539 -0.455 3.587) 3.930 1.733 ( -5.238 -2.364 0.097) 5.748 1.959 ( 5.078 0.662 1.942) 5.477 2.036 ( -0.978 2.172 0.985) 2.578 2.060 ( -0.337 1.018 0.384) 1.139 2.072 ( -1.461 -2.043 -2.405) 3.478 2.231 ( 1.736 0.409 -0.513) 1.856 2.254 ( 3.231 2.250 2.204) 4.512 2.319 ( -0.074 1.847 2.297) 2.949 2.401 ( -4.472 -2.812 0.885) 5.357 2.532 ( 3.979 3.664 7.192) 8.999 2.597 ( -1.812 1.199 6.197) 6.567 2.723 ( 1.183 1.226 -2.590) 3.100 2.795 ( -6.215 1.148 -1.585) 6.516 3.018 ( 3.212 -3.061 0.877) 4.523 3.048 ( -0.064 -2.543 -0.622) 2.618 3.135 ( 1.814 -1.154 -5.728) 6.118 3.166 ( -0.865 -0.407 -3.155) 3.296 3.340 ( 0.292 0.873 -5.286) 5.366 3.348 ( -0.338 0.613 -4.597) 4.649 3.424 ( 4.193 1.617 -2.555) 5.170 3.476 ( -0.418 2.329 -1.681) 2.903 3.619 ( -1.535 -1.195 2.539) 3.199 3.642 ( -2.699 -1.321 -3.024) 4.263 4.022 ( 7.341 -0.984 -2.514) 7.822 4.084 ( -0.104 0.131 5.564) 5.566 4.126 ( -2.632 0.293 6.795) 7.293 4.213 ( -9.189 1.264 -0.258) 9.279 4.331 ( 3.924 1.156 7.907) 8.902 4.351 ( 2.228 1.448 5.788) 6.369 4.596 ( 1.999 0.893 5.776) 6.177 4.643 ( -2.090 4.785 4.269) 6.745 4.691 ( 2.777 -3.006 2.027) 4.567 4.767 ( -2.494 -6.003 2.054) 6.817 5.005 ( 3.600 0.362 3.715) 5.185 5.073 ( -1.772 -0.181 2.445) 3.025 5.213 ( 3.522 1.854 3.792) 5.497 5.298 ( -4.510 -0.025 5.525) 7.132 5.339 ( 2.864 1.613 0.003) 3.287 5.403 ( -1.889 -1.787 -2.376) 3.522 5.428 ( -2.670 1.862 3.178) 4.549 5.451 ( -4.231 4.002 1.849) 6.111 5.783 ( 4.048 -0.185 2.755) 4.900 5.881 ( -4.755 -1.251 2.225) 5.397 6.006 ( 2.501 -1.961 1.006) 3.334 6.057 ( -1.981 -5.682 -0.003) 6.017 6.199 ( 2.396 -0.854 -2.740) 3.738 6.233 ( -0.732 -3.303 -3.358) 4.767 6.571 ( 0.911 -1.278 3.517) 3.852 6.604 ( -2.869 -0.253 2.312) 3.693 6.773 ( 3.227 4.709 9.860) 11.393 6.815 ( -1.394 5.430 8.242) 9.968 7.054 ( 2.384 -6.028 5.487) 8.493 7.063 ( 1.777 -5.825 3.344) 6.948 7.470 ( 2.522 2.850 2.086) 4.340 7.582 ( -8.138 2.828 -0.406) 8.625 7.882 ( 8.348 6.974 -7.551) 13.242 8.036 ( -6.605 7.977 -12.858) 16.510 8.217 ( 6.193 -0.286 -7.486) 9.720 8.324 ( -4.175 2.694 -10.070) 11.229 8.428 ( 2.398 -2.765 -2.472) 4.416 8.520 ( -6.591 -7.732 -0.374) 10.167 8.727 ( 0.700 -0.714 -4.562) 4.670 8.750 ( -1.617 -2.675 -2.425) 3.956 9.250 ( 3.008 0.096 -7.016) 7.634 9.306 ( -2.799 -2.502 -7.591) 8.469 9.738 ( 4.983 2.729 -11.488) 12.816 9.793 ( -0.137 0.855 -10.943) 10.978 10.483 ( 4.710 0.494 2.851) 5.528 10.551 ( -1.609 3.061 0.542) 3.500 10.667 ( 1.450 1.592 -2.111) 3.015 10.703 ( -2.022 -2.159 -2.984) 4.201 11.671 ( 2.288 0.869 14.931) 15.130 11.723 ( -2.559 -0.832 17.390) 17.597 12.132 ( 1.151 -1.262 0.153) 1.715 12.182 ( -3.927 -0.406 -2.610) 4.733 12.435 ( 1.444 0.858 7.404) 7.592 12.464 ( -1.412 0.183 8.697) 8.813 12.577 ( 0.988 0.629 13.010) 13.063 12.624 ( -3.723 -2.956 18.872) 19.462 13.623 ( 1.146 0.213 5.426) 5.550 13.647 ( -1.217 -0.393 4.961) 5.123 13.870 ( 5.240 -2.025 16.661) 17.583 13.961 ( -1.967 -1.538 16.982) 17.165 14.221 ( -2.845 0.830 -1.722) 3.428 14.236 ( -6.114 0.551 -0.840) 6.196 14.803 ( 9.079 0.926 -7.535) 11.835 14.825 ( 3.486 0.095 -3.523) 4.957 14.972 ( 4.653 1.484 0.588) 4.919 15.163 ( -10.959 0.548 -2.956) 11.364 15.599 ( 4.448 -3.921 -0.102) 5.930 15.671 ( -2.728 -4.807 -2.239) 5.963 16.338 ( 3.618 0.588 -10.326) 10.957 16.404 ( -1.066 0.411 -8.700) 8.775 16.539 ( 0.269 1.000 -12.316) 12.360 16.615 ( -5.293 0.666 -10.353) 11.647 19.759 ( 3.003 2.328 6.897) 7.874 19.813 ( -2.808 1.271 6.855) 7.516 19.983 ( 7.756 5.404 7.066) 11.802 20.125 ( 2.712 -3.955 1.127) 4.926 20.166 ( -4.647 1.300 6.870) 8.395 20.227 ( -2.904 -1.921 1.078) 3.645 20.336 ( 1.605 -1.991 4.903) 5.530 20.449 ( -10.805 -3.752 3.030) 11.832 20.815 ( 0.149 1.455 1.616) 2.179 20.835 ( -1.884 0.254 0.995) 2.145 21.681 ( 5.422 -0.940 -10.835) 12.152 21.715 ( 1.599 -2.605 -10.319) 10.762 22.038 ( 0.782 -0.212 -0.267) 0.853 22.061 ( -1.499 0.112 -0.500) 1.584 22.245 ( 3.209 1.713 -5.410) 6.519 22.265 ( 1.090 1.647 -5.220) 5.581 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 0.000 19.853) 19.853 1.179 ( 0.000 0.000 17.212) 17.212 1.238 ( 0.000 0.000 4.154) 4.154 1.510 ( 0.000 0.000 9.772) 9.772 1.555 ( 0.000 0.000 3.496) 3.496 1.653 ( 0.000 0.000 1.078) 1.078 1.660 ( 0.000 0.000 -0.729) 0.729 1.665 ( 0.000 0.000 -1.714) 1.714 1.815 ( 0.000 0.000 12.298) 12.298 1.869 ( 0.000 0.000 -6.979) 6.979 1.981 ( 0.000 0.000 2.986) 2.986 1.991 ( 0.000 0.000 -0.594) 0.594 2.033 ( 0.000 0.000 7.532) 7.532 2.080 ( 0.000 0.000 -1.264) 1.264 2.112 ( 0.000 0.000 3.108) 3.108 2.288 ( 0.000 0.000 -0.943) 0.943 2.438 ( 0.000 0.000 0.720) 0.720 2.574 ( 0.000 0.000 1.111) 1.111 2.593 ( 0.000 0.000 1.008) 1.008 2.600 ( 0.000 0.000 -0.411) 0.411 2.829 ( 0.000 0.000 -0.155) 0.155 2.888 ( 0.000 0.000 -4.650) 4.650 2.910 ( 0.000 0.000 -12.625) 12.625 2.940 ( 0.000 0.000 -9.164) 9.164 3.023 ( 0.000 0.000 7.448) 7.448 3.074 ( 0.000 0.000 2.595) 2.595 3.221 ( 0.000 0.000 -3.341) 3.341 3.279 ( 0.000 0.000 -4.975) 4.975 3.312 ( 0.000 0.000 8.563) 8.563 3.552 ( 0.000 0.000 5.744) 5.744 3.553 ( 0.000 0.000 -10.707) 10.707 3.805 ( 0.000 0.000 -7.834) 7.834 4.174 ( 0.000 0.000 6.116) 6.116 4.178 ( 0.000 0.000 3.601) 3.601 4.190 ( 0.000 0.000 8.917) 8.917 4.214 ( 0.000 0.000 7.354) 7.354 4.380 ( 0.000 0.000 -6.430) 6.430 4.405 ( 0.000 0.000 0.854) 0.854 4.525 ( 0.000 0.000 10.573) 10.573 4.622 ( 0.000 0.000 3.729) 3.729 4.753 ( 0.000 0.000 6.203) 6.203 4.869 ( 0.000 0.000 8.091) 8.091 4.892 ( 0.000 0.000 1.745) 1.745 4.972 ( 0.000 0.000 -9.014) 9.014 5.063 ( 0.000 0.000 4.049) 4.049 5.170 ( 0.000 0.000 4.134) 4.134 5.278 ( 0.000 0.000 -9.496) 9.496 5.322 ( 0.000 0.000 -5.366) 5.366 5.433 ( 0.000 0.000 6.992) 6.992 5.440 ( 0.000 0.000 1.391) 1.391 5.576 ( 0.000 0.000 7.645) 7.645 5.610 ( 0.000 0.000 -5.858) 5.858 6.230 ( 0.000 0.000 0.630) 0.630 6.262 ( 0.000 0.000 0.391) 0.391 6.407 ( 0.000 0.000 -0.030) 0.030 6.455 ( 0.000 0.000 -2.864) 2.864 6.632 ( 0.000 0.000 16.070) 16.070 6.790 ( 0.000 0.000 11.590) 11.590 6.996 ( 0.000 0.000 12.763) 12.763 7.043 ( 0.000 0.000 0.907) 0.907 7.240 ( 0.000 0.000 -8.997) 8.997 7.287 ( 0.000 0.000 -1.930) 1.930 7.350 ( 0.000 0.000 10.155) 10.155 7.379 ( 0.000 0.000 4.458) 4.458 7.595 ( 0.000 0.000 -5.281) 5.281 7.814 ( 0.000 0.000 -14.393) 14.393 7.945 ( 0.000 0.000 -5.840) 5.840 8.076 ( 0.000 0.000 -14.958) 14.958 8.318 ( 0.000 0.000 4.117) 4.117 8.512 ( 0.000 0.000 -5.781) 5.781 8.872 ( 0.000 0.000 9.490) 9.490 8.877 ( 0.000 0.000 4.986) 4.986 9.128 ( 0.000 0.000 -2.436) 2.436 9.347 ( 0.000 0.000 -10.578) 10.578 9.522 ( 0.000 0.000 -15.548) 15.548 9.584 ( 0.000 0.000 -10.074) 10.074 10.443 ( 0.000 0.000 2.162) 2.162 10.510 ( 0.000 0.000 -0.398) 0.398 10.642 ( 0.000 0.000 1.845) 1.845 10.777 ( 0.000 0.000 -3.892) 3.892 11.876 ( 0.000 0.000 13.057) 13.057 12.081 ( 0.000 0.000 2.754) 2.754 12.112 ( 0.000 0.000 -1.645) 1.645 12.150 ( 0.000 0.000 -2.213) 2.213 12.352 ( 0.000 0.000 5.033) 5.033 12.631 ( 0.000 0.000 3.499) 3.499 12.640 ( 0.000 0.000 5.661) 5.661 12.966 ( 0.000 0.000 -4.718) 4.718 13.785 ( 0.000 0.000 11.779) 11.779 13.900 ( 0.000 0.000 7.820) 7.820 14.019 ( 0.000 0.000 -0.037) 0.037 14.218 ( 0.000 0.000 18.792) 18.792 14.304 ( 0.000 0.000 7.066) 7.066 14.349 ( 0.000 0.000 -9.557) 9.557 14.529 ( 0.000 0.000 0.693) 0.693 14.786 ( 0.000 0.000 -2.156) 2.156 14.843 ( 0.000 0.000 19.395) 19.395 15.449 ( 0.000 0.000 3.649) 3.649 15.665 ( 0.000 0.000 -9.018) 9.018 15.968 ( 0.000 0.000 -15.103) 15.103 16.016 ( 0.000 0.000 -10.411) 10.411 16.234 ( 0.000 0.000 2.326) 2.326 16.351 ( 0.000 0.000 -19.661) 19.661 16.491 ( 0.000 0.000 -5.943) 5.943 19.699 ( 0.000 0.000 6.533) 6.533 19.893 ( 0.000 0.000 -1.768) 1.768 20.127 ( 0.000 0.000 8.232) 8.232 20.185 ( 0.000 0.000 9.945) 9.945 20.303 ( 0.000 0.000 4.357) 4.357 20.431 ( 0.000 0.000 -0.654) 0.654 20.559 ( 0.000 0.000 -5.035) 5.035 20.587 ( 0.000 0.000 -5.893) 5.893 20.919 ( 0.000 0.000 3.478) 3.478 20.957 ( 0.000 0.000 4.739) 4.739 20.976 ( 0.000 0.000 -1.362) 1.362 21.511 ( 0.000 0.000 -13.256) 13.256 22.046 ( 0.000 0.000 -0.310) 0.310 22.057 ( 0.000 0.000 -0.944) 0.944 22.118 ( 0.000 0.000 0.050) 0.050 22.118 ( 0.000 0.000 0.117) 0.117 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 9.385 0.000 17.259) 19.646 1.223 ( 5.570 0.000 14.305) 15.351 1.274 ( 3.641 0.000 2.998) 4.716 1.533 ( -2.015 0.000 3.306) 3.871 1.543 ( 2.436 0.000 9.258) 9.573 1.646 ( -0.460 0.000 1.124) 1.214 1.651 ( -1.087 0.000 0.479) 1.188 1.718 ( 4.780 0.000 -0.182) 4.784 1.829 ( -5.570 0.000 6.501) 8.561 1.858 ( -0.318 0.000 -4.646) 4.657 1.953 ( 6.340 0.000 4.067) 7.532 1.962 ( -2.265 0.000 -0.327) 2.288 2.039 ( -0.187 0.000 5.045) 5.048 2.109 ( 0.096 0.000 0.979) 0.984 2.195 ( 6.303 0.000 1.195) 6.415 2.248 ( -4.193 0.000 0.327) 4.206 2.433 ( 0.707 0.000 2.132) 2.246 2.503 ( -5.048 0.000 2.323) 5.556 2.585 ( 0.443 0.000 0.975) 1.071 2.640 ( -0.139 0.000 0.827) 0.838 2.753 ( -5.194 0.000 2.171) 5.629 2.835 ( -7.276 0.000 -4.191) 8.397 2.933 ( 4.409 0.000 -5.202) 6.819 2.972 ( 2.844 0.000 -8.437) 8.904 3.038 ( 0.707 0.000 -2.691) 2.782 3.128 ( 7.979 0.000 5.469) 9.673 3.259 ( -1.612 0.000 -3.713) 4.048 3.269 ( 1.044 0.000 -3.745) 3.888 3.274 ( -2.625 0.000 1.031) 2.821 3.491 ( -4.178 0.000 6.105) 7.398 3.595 ( 2.223 0.000 -4.756) 5.250 3.848 ( 3.917 0.000 -7.673) 8.615 4.005 ( -10.526 0.000 9.801) 14.382 4.145 ( -1.554 0.000 3.092) 3.461 4.234 ( 0.903 0.000 1.439) 1.699 4.263 ( 3.719 0.000 7.382) 8.266 4.428 ( -6.483 0.000 2.693) 7.020 4.492 ( 6.511 0.000 2.301) 6.906 4.513 ( 0.702 0.000 -1.119) 1.321 4.609 ( 7.650 0.000 9.572) 12.254 4.787 ( 5.582 0.000 4.318) 7.057 4.810 ( -5.417 0.000 1.095) 5.526 4.987 ( 1.495 0.000 -6.469) 6.640 5.011 ( 9.861 0.000 6.206) 11.652 5.136 ( 3.992 0.000 0.902) 4.092 5.171 ( -0.221 0.000 2.501) 2.510 5.326 ( -3.113 0.000 5.289) 6.137 5.332 ( 3.101 0.000 -7.209) 7.848 5.387 ( 5.779 0.000 -1.955) 6.100 5.545 ( 4.161 0.000 4.813) 6.362 5.628 ( 4.757 0.000 -4.950) 6.866 5.707 ( 11.593 0.000 3.674) 12.162 6.216 ( -4.786 0.000 -1.424) 4.993 6.236 ( -2.554 0.000 -0.423) 2.589 6.268 ( -8.558 0.000 3.268) 9.160 6.387 ( -6.366 0.000 -4.109) 7.577 6.642 ( -1.051 0.000 12.335) 12.380 6.769 ( -4.724 0.000 9.544) 10.649 6.883 ( -2.735 0.000 8.803) 9.218 7.132 ( 1.625 0.000 4.402) 4.692 7.224 ( -1.129 0.000 -8.692) 8.765 7.315 ( 1.966 0.000 -2.973) 3.564 7.321 ( -0.028 0.000 12.204) 12.204 7.414 ( 1.821 0.000 4.967) 5.291 7.539 ( -4.857 0.000 -3.382) 5.919 7.748 ( -6.198 0.000 -11.185) 12.787 7.947 ( 2.682 0.000 -9.994) 10.347 8.108 ( 0.790 0.000 -13.292) 13.316 8.418 ( 9.376 0.000 4.070) 10.221 8.557 ( 4.613 0.000 -4.065) 6.148 8.863 ( -1.768 0.000 4.318) 4.666 8.875 ( -0.841 0.000 8.203) 8.246 9.106 ( -0.566 0.000 -3.697) 3.740 9.345 ( -1.041 0.000 -9.795) 9.850 9.485 ( -3.409 0.000 -12.748) 13.196 9.537 ( -4.048 0.000 -10.678) 11.419 10.487 ( -2.058 0.000 0.207) 2.068 10.492 ( 4.481 0.000 0.400) 4.498 10.592 ( -4.689 0.000 2.448) 5.289 10.749 ( -2.792 0.000 -3.817) 4.729 11.873 ( -0.001 0.000 10.905) 10.905 12.043 ( -3.796 0.000 4.310) 5.743 12.106 ( -0.519 0.000 -2.752) 2.801 12.134 ( -1.415 0.000 -2.471) 2.848 12.392 ( 3.930 0.000 5.321) 6.615 12.622 ( -1.181 0.000 4.279) 4.439 12.685 ( 4.766 0.000 4.698) 6.692 12.970 ( -0.311 0.000 -1.528) 1.559 13.779 ( -0.050 0.000 11.854) 11.854 13.889 ( -1.348 0.000 8.803) 8.905 14.028 ( 1.110 0.000 -0.242) 1.136 14.239 ( 2.290 0.000 17.653) 17.801 14.272 ( -5.921 0.000 -6.011) 8.438 14.356 ( 3.971 0.000 8.944) 9.786 14.617 ( 6.764 0.000 -1.741) 6.985 14.796 ( 0.777 0.000 -2.368) 2.492 14.834 ( 0.280 0.000 16.699) 16.701 15.364 ( -8.245 0.000 1.168) 8.328 15.712 ( 4.071 0.000 -4.809) 6.300 15.933 ( -0.394 0.000 -15.953) 15.957 16.114 ( 6.901 0.000 -10.178) 12.297 16.124 ( -9.840 0.000 4.259) 10.722 16.276 ( -6.774 0.000 -18.689) 19.879 16.475 ( -2.209 0.000 -7.509) 7.827 19.723 ( 2.486 0.000 6.412) 6.877 19.898 ( 1.064 0.000 0.079) 1.067 20.032 ( -7.145 0.000 6.840) 9.891 20.222 ( 0.943 0.000 5.857) 5.932 20.340 ( -9.296 0.000 1.254) 9.380 20.385 ( 5.667 0.000 4.441) 7.200 20.469 ( 3.566 0.000 0.916) 3.682 20.612 ( -3.300 0.000 -1.036) 3.459 20.886 ( -2.839 0.000 3.635) 4.612 20.935 ( -2.270 0.000 4.697) 5.217 21.170 ( 14.607 0.000 -11.215) 18.416 21.519 ( 0.494 0.000 -14.241) 14.249 22.056 ( 1.072 0.000 -0.310) 1.116 22.062 ( 0.490 0.000 -0.685) 0.842 22.113 ( -0.584 0.000 -0.093) 0.592 22.116 ( -0.276 0.000 -0.055) 0.282 ======================= Grid point 77 (30/45) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 4.532 0.000 3.537) 5.749 1.388 ( 10.420 0.000 8.871) 13.685 1.389 ( 3.234 0.000 6.185) 6.979 1.508 ( 2.437 0.000 6.488) 6.930 1.548 ( -4.229 0.000 7.997) 9.046 1.605 ( -4.187 0.000 4.898) 6.444 1.646 ( 1.429 0.000 0.330) 1.467 1.707 ( -5.101 0.000 -0.042) 5.101 1.818 ( 5.168 0.000 1.997) 5.541 1.888 ( 3.566 0.000 -0.371) 3.585 1.908 ( -3.952 0.000 2.038) 4.447 1.980 ( -4.587 0.000 2.383) 5.169 2.045 ( 2.480 0.000 0.249) 2.492 2.140 ( -6.370 0.000 0.432) 6.385 2.209 ( 8.683 0.000 1.110) 8.753 2.272 ( 1.642 0.000 2.811) 3.256 2.436 ( -0.744 0.000 5.691) 5.740 2.488 ( 4.407 0.000 3.031) 5.349 2.537 ( -9.288 0.000 3.096) 9.790 2.564 ( -2.862 0.000 1.821) 3.392 2.707 ( 0.290 0.000 3.117) 3.131 2.735 ( -2.592 0.000 1.875) 3.199 3.020 ( 3.173 0.000 -7.204) 7.872 3.027 ( 2.314 0.000 -5.729) 6.178 3.097 ( 4.994 0.000 -3.790) 6.269 3.207 ( -5.753 0.000 -2.813) 6.404 3.232 ( -0.701 0.000 -5.254) 5.300 3.241 ( -0.883 0.000 -2.191) 2.363 3.300 ( 8.674 0.000 3.526) 9.363 3.427 ( -4.089 0.000 5.422) 6.791 3.628 ( 2.740 0.000 0.306) 2.757 3.747 ( -9.695 0.000 4.426) 10.657 4.031 ( 8.783 0.000 -4.092) 9.689 4.146 ( 2.070 0.000 1.628) 2.634 4.187 ( -6.168 0.000 -2.351) 6.600 4.235 ( -7.086 0.000 1.010) 7.158 4.374 ( 4.856 0.000 10.038) 11.151 4.478 ( -5.036 0.000 4.629) 6.840 4.608 ( 5.273 0.000 2.737) 5.941 4.691 ( -3.014 0.000 2.989) 4.244 4.812 ( 8.405 0.000 6.214) 10.453 4.966 ( -5.794 0.000 1.772) 6.059 4.986 ( 11.047 0.000 0.317) 11.051 5.128 ( -3.582 0.000 1.401) 3.846 5.206 ( 9.003 0.000 2.500) 9.344 5.209 ( 6.565 0.000 -2.825) 7.147 5.312 ( -1.859 0.000 1.564) 2.429 5.334 ( -3.200 0.000 -0.020) 3.200 5.510 ( 5.963 0.000 2.957) 6.656 5.579 ( -0.837 0.000 6.047) 6.104 5.746 ( 8.330 0.000 -3.746) 9.134 5.966 ( -11.870 0.000 -3.220) 12.299 6.004 ( 13.132 0.000 -1.210) 13.187 6.194 ( -0.365 0.000 -2.867) 2.890 6.205 ( -4.936 0.000 -2.056) 5.347 6.255 ( -6.210 0.000 -4.157) 7.473 6.596 ( -2.144 0.000 10.519) 10.735 6.629 ( -6.325 0.000 8.241) 10.388 6.931 ( 5.733 0.000 9.431) 11.036 7.062 ( -6.997 0.000 7.133) 9.992 7.223 ( 1.661 0.000 -8.334) 8.498 7.291 ( -4.541 0.000 -6.758) 8.142 7.375 ( 3.925 0.000 9.955) 10.701 7.425 ( -0.950 0.000 7.101) 7.164 7.513 ( 3.558 0.000 -1.995) 4.079 7.621 ( -6.703 0.000 -5.822) 8.879 8.024 ( 4.377 0.000 -12.068) 12.838 8.091 ( -2.387 0.000 -12.263) 12.493 8.619 ( 10.635 0.000 4.194) 11.432 8.674 ( 7.025 0.000 -0.431) 7.039 8.796 ( -7.355 0.000 5.347) 9.093 8.797 ( -5.270 0.000 2.587) 5.871 9.162 ( 5.990 0.000 -5.502) 8.133 9.283 ( -5.519 0.000 -8.188) 9.874 9.433 ( -0.922 0.000 -10.024) 10.066 9.461 ( -3.346 0.000 -10.934) 11.435 10.459 ( -0.101 0.000 1.761) 1.763 10.498 ( -4.126 0.000 2.858) 5.019 10.587 ( 5.067 0.000 -2.046) 5.465 10.678 ( -4.392 0.000 -3.366) 5.534 11.891 ( 2.208 0.000 7.765) 8.073 11.957 ( -4.464 0.000 5.900) 7.398 12.099 ( 0.001 0.000 -3.831) 3.831 12.109 ( -0.976 0.000 -3.445) 3.580 12.485 ( 5.289 0.000 5.791) 7.843 12.575 ( -3.824 0.000 5.451) 6.659 12.808 ( 7.270 0.000 4.425) 8.511 12.927 ( -4.540 0.000 2.777) 5.322 13.798 ( 2.074 0.000 11.671) 11.854 13.848 ( -2.760 0.000 10.544) 10.899 14.071 ( 3.544 0.000 -1.141) 3.723 14.160 ( -5.558 0.000 -3.032) 6.332 14.304 ( 4.323 0.000 16.686) 17.237 14.379 ( -2.344 0.000 14.547) 14.735 14.736 ( 5.046 0.000 -2.473) 5.619 14.796 ( -1.290 0.000 -2.535) 2.844 14.922 ( 9.625 0.000 8.013) 12.524 15.154 ( -12.981 0.000 2.275) 13.179 15.804 ( 5.634 0.000 0.228) 5.638 15.936 ( -8.630 0.000 4.147) 9.575 15.977 ( 4.992 0.000 -17.830) 18.515 16.110 ( -8.069 0.000 -17.882) 19.618 16.269 ( 7.248 0.000 -9.929) 12.293 16.398 ( -5.726 0.000 -8.706) 10.420 19.792 ( 4.681 0.000 6.190) 7.760 19.899 ( -6.442 0.000 6.197) 8.938 19.952 ( 4.795 0.000 1.837) 5.134 20.083 ( -8.881 0.000 1.756) 9.053 20.380 ( 6.615 0.000 5.125) 8.368 20.482 ( 4.346 0.000 3.239) 5.420 20.511 ( -6.598 0.000 2.346) 7.003 20.524 ( 0.745 0.000 3.036) 3.126 20.845 ( -0.454 0.000 4.063) 4.089 20.879 ( -3.193 0.000 4.619) 5.615 21.405 ( 8.940 0.000 -16.666) 18.913 21.508 ( -2.345 0.000 -16.247) 16.416 22.076 ( 0.990 0.000 -0.362) 1.054 22.081 ( 1.400 0.000 -0.302) 1.432 22.097 ( -1.055 0.000 -0.341) 1.109 22.104 ( -0.924 0.000 -0.227) 0.951 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 0.374 18.175) 18.179 1.194 ( 0.000 -0.962 8.251) 8.307 1.250 ( 0.000 3.217 13.731) 14.102 1.499 ( 0.000 -1.681 10.820) 10.950 1.588 ( 0.000 3.447 2.472) 4.242 1.636 ( 0.000 -0.629 2.525) 2.602 1.668 ( 0.000 0.216 -1.067) 1.089 1.730 ( 0.000 5.378 -1.199) 5.510 1.778 ( 0.000 -2.546 10.093) 10.409 1.869 ( 0.000 0.342 -6.335) 6.344 1.949 ( 0.000 -3.213 1.268) 3.454 2.015 ( 0.000 2.442 -1.024) 2.648 2.031 ( 0.000 -0.085 5.981) 5.982 2.126 ( 0.000 3.673 -2.029) 4.196 2.135 ( 0.000 0.963 1.580) 1.850 2.265 ( 0.000 -2.198 -1.718) 2.790 2.422 ( 0.000 -1.427 1.512) 2.079 2.480 ( 0.000 -5.915 2.763) 6.528 2.582 ( 0.000 -0.972 1.691) 1.950 2.626 ( 0.000 0.619 -0.560) 0.835 2.828 ( 0.000 -0.131 0.984) 0.992 2.872 ( 0.000 -1.847 -10.051) 10.220 2.888 ( 0.000 0.626 -5.550) 5.585 2.925 ( 0.000 -1.769 -5.946) 6.204 3.060 ( 0.000 2.936 5.627) 6.347 3.094 ( 0.000 0.723 2.489) 2.592 3.207 ( 0.000 -0.227 -2.732) 2.742 3.296 ( 0.000 1.571 -4.704) 4.959 3.318 ( 0.000 0.713 6.631) 6.669 3.511 ( 0.000 -3.338 5.109) 6.103 3.543 ( 0.000 -0.698 -10.926) 10.948 3.726 ( 0.000 -6.809 -8.389) 10.805 4.183 ( 0.000 -0.179 9.818) 9.820 4.224 ( 0.000 0.595 8.492) 8.513 4.225 ( 0.000 3.203 3.920) 5.062 4.267 ( 0.000 4.059 8.268) 9.210 4.500 ( 0.000 9.220 -0.808) 9.256 4.519 ( 0.000 11.958 -4.491) 12.773 4.585 ( 0.000 3.632 10.768) 11.364 4.596 ( 0.000 -0.650 4.683) 4.728 4.684 ( 0.000 -3.687 7.811) 8.638 4.884 ( 0.000 1.088 6.107) 6.203 4.938 ( 0.000 2.367 1.833) 2.994 4.960 ( 0.000 -0.095 -6.459) 6.460 5.107 ( 0.000 5.253 3.071) 6.084 5.177 ( 0.000 1.151 1.881) 2.205 5.326 ( 0.000 3.128 -7.899) 8.496 5.366 ( 0.000 4.758 -6.032) 7.683 5.424 ( 0.000 -1.634 0.167) 1.642 5.506 ( 0.000 6.936 5.237) 8.691 5.624 ( 0.000 5.380 7.636) 9.341 5.652 ( 0.000 3.811 -5.538) 6.723 6.182 ( 0.000 -3.686 2.339) 4.366 6.236 ( 0.000 -4.365 -0.862) 4.449 6.296 ( 0.000 -10.379 -2.252) 10.620 6.363 ( 0.000 -8.498 -5.049) 9.885 6.660 ( 0.000 3.142 14.686) 15.018 6.867 ( 0.000 -1.916 7.259) 7.508 6.923 ( 0.000 -0.400 4.529) 4.547 6.991 ( 0.000 -0.782 12.545) 12.569 7.105 ( 0.000 -7.928 5.560) 9.684 7.194 ( 0.000 -8.352 1.121) 8.427 7.381 ( 0.000 3.243 0.071) 3.244 7.485 ( 0.000 6.162 -0.993) 6.241 7.715 ( 0.000 8.257 -4.391) 9.352 7.834 ( 0.000 1.431 -13.590) 13.665 7.993 ( 0.000 2.819 -8.656) 9.104 8.042 ( 0.000 -3.078 -15.224) 15.532 8.324 ( 0.000 2.730 4.247) 5.049 8.567 ( 0.000 5.001 -3.547) 6.131 8.822 ( 0.000 -4.077 6.297) 7.501 8.909 ( 0.000 0.410 6.318) 6.331 9.094 ( 0.000 -1.951 -3.238) 3.780 9.312 ( 0.000 -3.749 -9.782) 10.476 9.491 ( 0.000 -2.434 -13.921) 14.132 9.538 ( 0.000 -4.014 -9.959) 10.737 10.446 ( 0.000 0.353 1.833) 1.867 10.517 ( 0.000 0.825 -0.882) 1.207 10.596 ( 0.000 -3.977 1.463) 4.237 10.735 ( 0.000 -3.979 -3.905) 5.575 11.886 ( 0.000 1.045 12.056) 12.101 12.029 ( 0.000 -3.152 4.134) 5.199 12.152 ( 0.000 1.868 -1.926) 2.684 12.154 ( 0.000 0.455 -2.429) 2.472 12.404 ( 0.000 4.738 5.166) 7.010 12.626 ( 0.000 -0.674 3.728) 3.788 12.683 ( 0.000 3.987 5.131) 6.498 12.948 ( 0.000 -2.004 -3.336) 3.892 13.794 ( 0.000 0.959 11.717) 11.756 13.888 ( 0.000 -1.152 8.723) 8.798 14.021 ( 0.000 0.203 1.858) 1.869 14.163 ( 0.000 -4.184 13.118) 13.769 14.300 ( 0.000 -0.011 5.828) 5.828 14.372 ( 0.000 0.845 -4.147) 4.232 14.557 ( 0.000 2.404 0.002) 2.404 14.714 ( 0.000 -3.604 2.427) 4.345 14.964 ( 0.000 8.828 15.223) 17.597 15.466 ( 0.000 1.528 2.417) 2.859 15.639 ( 0.000 -2.298 -7.634) 7.973 15.877 ( 0.000 -14.005 2.585) 14.242 15.990 ( 0.000 2.092 -14.824) 14.971 16.170 ( 0.000 -3.860 -5.254) 6.520 16.372 ( 0.000 1.976 -18.770) 18.873 16.496 ( 0.000 -0.257 -8.256) 8.260 19.735 ( 0.000 3.429 6.557) 7.400 19.942 ( 0.000 4.737 -1.650) 5.017 20.108 ( 0.000 -6.486 8.506) 10.696 20.125 ( 0.000 0.203 8.974) 8.977 20.281 ( 0.000 -2.602 6.724) 7.210 20.362 ( 0.000 -5.753 -1.649) 5.985 20.616 ( 0.000 4.260 -4.634) 6.294 20.618 ( 0.000 2.712 -6.512) 7.054 20.900 ( 0.000 -1.381 3.503) 3.765 20.947 ( 0.000 -1.120 4.341) 4.483 21.044 ( 0.000 5.985 -2.952) 6.674 21.465 ( 0.000 -4.413 -12.407) 13.169 22.050 ( 0.000 0.438 -0.195) 0.480 22.077 ( 0.000 1.769 -1.209) 2.143 22.098 ( 0.000 -0.952 0.528) 1.089 22.137 ( 0.000 0.707 -0.685) 0.984 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 8.531 -0.554 15.016) 17.279 1.246 ( 5.086 -1.678 5.950) 8.005 1.263 ( 3.022 3.282 13.317) 14.045 1.493 ( -0.563 -2.500 8.108) 8.503 1.575 ( -1.665 1.915 5.323) 5.897 1.628 ( -0.932 -1.028 3.060) 3.360 1.677 ( -0.554 1.223 -0.550) 1.451 1.737 ( 2.159 2.193 -1.192) 3.300 1.822 ( -6.358 -0.738 1.607) 6.599 1.833 ( 2.828 -4.363 7.253) 8.924 1.918 ( 0.846 1.921 -3.052) 3.705 1.991 ( 0.867 0.068 -1.192) 1.475 2.032 ( -1.054 -1.262 1.471) 2.206 2.130 ( -0.342 1.928 -0.713) 2.084 2.218 ( -3.738 -2.401 -0.459) 4.466 2.224 ( 5.162 2.014 1.927) 5.867 2.422 ( 0.012 -1.789 3.174) 3.644 2.476 ( 0.163 -2.755 3.504) 4.461 2.546 ( -2.547 -0.239 0.581) 2.623 2.647 ( 0.897 -0.775 0.030) 1.186 2.752 ( -4.961 -0.185 0.463) 4.986 2.836 ( -4.625 1.206 -3.011) 5.649 2.920 ( 4.434 -0.697 -4.081) 6.066 2.970 ( 3.362 -0.629 -6.846) 7.653 3.089 ( 1.222 3.434 -0.535) 3.684 3.143 ( 5.902 0.992 4.060) 7.232 3.206 ( -0.210 -1.842 -1.213) 2.215 3.281 ( -1.374 1.404 -2.894) 3.498 3.309 ( -1.131 1.040 -1.412) 2.087 3.480 ( -2.490 -1.037 4.739) 5.453 3.583 ( 2.573 -1.328 -5.401) 6.128 3.771 ( 3.870 -6.448 -7.980) 10.966 4.013 ( -9.951 0.578 10.227) 14.280 4.175 ( -2.292 2.157 3.810) 4.942 4.301 ( 4.881 3.466 7.079) 9.271 4.311 ( -2.201 4.891 2.129) 5.771 4.424 ( -8.797 -0.902 5.644) 10.490 4.506 ( -1.167 -1.218 5.183) 5.451 4.550 ( 3.679 6.908 -0.425) 7.838 4.668 ( 2.915 3.264 8.115) 9.220 4.728 ( 4.990 0.744 3.183) 5.965 4.864 ( -0.813 0.523 -1.374) 1.680 4.964 ( 3.597 1.242 2.088) 4.341 5.060 ( 7.020 0.371 0.842) 7.080 5.143 ( 2.341 3.082 2.245) 4.474 5.200 ( 1.479 2.695 0.946) 3.217 5.346 ( 1.405 1.957 -3.107) 3.932 5.389 ( 2.684 0.802 -1.082) 3.003 5.402 ( -1.129 4.654 -0.029) 4.790 5.525 ( 1.151 -0.537 2.316) 2.642 5.678 ( 4.146 4.260 -3.001) 6.659 5.762 ( 11.219 5.058 2.789) 12.619 6.161 ( -6.663 -5.011 -1.436) 8.460 6.196 ( -4.687 -4.619 -0.448) 6.596 6.221 ( -4.290 -6.575 -1.819) 8.059 6.289 ( -3.072 -6.945 -3.388) 8.316 6.674 ( -0.129 3.375 12.100) 12.562 6.797 ( -6.894 -3.136 6.762) 10.153 6.884 ( 0.209 5.808 10.263) 11.794 7.002 ( -0.746 -6.972 6.052) 9.262 7.194 ( 6.393 -2.736 6.535) 9.543 7.232 ( 3.444 -8.028 2.486) 9.082 7.392 ( 1.091 3.363 -0.093) 3.537 7.456 ( -2.486 4.922 -1.280) 5.661 7.664 ( -5.096 9.344 -4.237) 11.455 7.789 ( -5.181 2.550 -12.601) 13.861 7.969 ( 1.366 1.558 -10.100) 10.311 8.084 ( 1.281 -2.163 -13.945) 14.170 8.389 ( 6.337 -0.553 4.121) 7.580 8.598 ( 3.295 3.291 -2.237) 5.167 8.817 ( -1.176 -4.777 5.366) 7.280 8.880 ( -3.601 -0.976 5.081) 6.303 9.094 ( 1.012 -0.339 -3.443) 3.605 9.288 ( -2.458 -4.461 -8.972) 10.317 9.461 ( -1.879 -2.137 -11.270) 11.624 9.545 ( -0.022 0.411 -11.364) 11.372 10.488 ( 2.723 -0.447 1.305) 3.053 10.502 ( -0.058 1.473 0.098) 1.477 10.590 ( -0.934 -0.095 0.961) 1.344 10.718 ( -1.654 -2.892 -3.665) 4.953 11.868 ( -0.950 -0.499 9.270) 9.332 12.021 ( -1.903 -1.188 5.808) 6.227 12.103 ( -1.886 -0.685 -3.345) 3.900 12.157 ( -2.067 1.875 -2.043) 3.459 12.427 ( 2.580 3.302 5.158) 6.646 12.619 ( -1.038 -0.477 4.569) 4.709 12.709 ( 3.494 2.179 4.293) 5.949 12.959 ( 0.203 -1.150 -0.145) 1.177 13.786 ( -0.417 0.686 11.652) 11.679 13.874 ( -1.551 -1.440 9.258) 9.497 14.033 ( 1.479 0.593 1.377) 2.106 14.181 ( 1.599 -3.795 9.305) 10.175 14.283 ( -2.564 -0.088 4.147) 4.877 14.398 ( 2.946 3.364 4.630) 6.436 14.606 ( 4.269 -1.300 0.714) 4.520 14.731 ( 2.162 -2.320 1.749) 3.621 14.948 ( -0.976 7.527 11.780) 14.013 15.373 ( -8.853 0.573 0.329) 8.877 15.682 ( 3.344 -2.495 -3.603) 5.512 15.828 ( -3.027 -11.927 -0.410) 12.312 16.039 ( 1.683 -0.571 -9.024) 9.197 16.165 ( 1.652 0.166 -8.804) 8.960 16.297 ( -6.594 1.885 -17.970) 19.235 16.478 ( -2.390 -0.072 -9.214) 9.520 19.761 ( 2.608 3.523 6.333) 7.702 19.935 ( 0.154 3.493 0.659) 3.558 20.026 ( -6.183 -0.240 6.514) 8.985 20.182 ( 4.952 -4.349 7.001) 9.615 20.336 ( -6.438 -2.232 -1.465) 6.970 20.353 ( 2.145 -1.789 5.163) 5.870 20.430 ( -0.635 -1.285 1.461) 2.047 20.661 ( -3.851 2.984 -1.720) 5.166 20.870 ( -2.207 -1.055 3.791) 4.512 20.931 ( -1.907 -0.528 4.396) 4.821 21.206 ( 12.746 3.189 -10.902) 17.073 21.486 ( 1.578 -3.096 -13.366) 13.810 22.053 ( 0.273 -0.345 0.183) 0.476 22.073 ( -0.370 0.931 -0.455) 1.100 22.107 ( 0.948 0.420 -0.260) 1.069 22.142 ( 0.393 1.450 -1.413) 2.062 ======================= Grid point 82 (33/45) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 5.530 -0.852 3.106) 6.400 1.387 ( 5.944 0.408 9.576) 11.278 1.393 ( 7.053 -0.366 6.486) 9.589 1.471 ( -0.092 -2.650 6.918) 7.409 1.534 ( -2.772 -1.611 8.334) 8.929 1.585 ( -4.439 -0.964 6.429) 7.872 1.650 ( -1.196 -0.339 0.775) 1.465 1.683 ( -5.062 -1.569 -0.346) 5.311 1.801 ( 3.339 -1.473 1.547) 3.964 1.853 ( -1.793 -4.620 5.257) 7.225 1.950 ( 3.256 4.393 -1.727) 5.734 2.012 ( 0.538 0.044 -2.285) 2.348 2.019 ( -0.858 -0.097 1.189) 1.469 2.090 ( -4.665 -3.050 -0.495) 5.596 2.204 ( 4.232 -0.560 0.046) 4.269 2.265 ( -0.861 -0.897 1.856) 2.234 2.408 ( -0.128 -1.695 5.464) 5.722 2.459 ( -4.663 -2.894 0.446) 5.506 2.555 ( 5.354 4.680 3.732) 8.031 2.637 ( -2.306 1.382 1.675) 3.168 2.702 ( 0.163 -0.167 1.579) 1.596 2.746 ( -4.053 2.314 0.828) 4.741 3.015 ( 4.306 -0.260 -3.832) 5.770 3.033 ( 2.449 0.089 -4.853) 5.437 3.121 ( 1.675 1.149 -2.443) 3.178 3.168 ( -2.588 -1.786 0.295) 3.158 3.227 ( 1.108 0.269 -4.320) 4.468 3.262 ( -2.175 0.895 -2.693) 3.575 3.331 ( 6.037 2.598 1.193) 6.680 3.429 ( -3.508 0.477 3.414) 4.918 3.623 ( 2.669 -1.164 -0.812) 3.023 3.726 ( -7.689 -2.612 2.311) 8.443 4.003 ( 8.321 -1.384 -1.894) 8.645 4.157 ( -0.014 0.572 1.838) 1.925 4.187 ( -7.591 0.623 -0.852) 7.664 4.248 ( -7.934 0.772 2.525) 8.362 4.412 ( 5.396 3.124 8.286) 10.370 4.489 ( -2.288 0.530 6.794) 7.188 4.626 ( 3.960 2.125 2.161) 4.987 4.693 ( -2.471 0.563 2.964) 3.900 4.806 ( 6.828 -0.582 6.271) 9.289 4.917 ( -1.506 -3.237 2.356) 4.277 5.020 ( 5.470 2.169 0.795) 5.938 5.116 ( -2.536 -1.755 -0.373) 3.107 5.228 ( 7.211 2.442 2.706) 8.079 5.262 ( 5.957 4.440 -0.958) 7.492 5.349 ( -3.281 1.195 0.614) 3.545 5.359 ( -3.142 4.123 1.290) 5.342 5.465 ( 4.196 -3.627 2.627) 6.137 5.528 ( -1.679 -3.727 3.974) 5.701 5.753 ( 5.058 0.261 -3.929) 6.410 5.919 ( -12.441 -4.462 -4.141) 13.851 6.009 ( 11.749 0.594 -1.133) 11.818 6.149 ( -3.811 -4.870 -2.299) 6.597 6.179 ( 0.672 -1.347 -2.229) 2.690 6.236 ( -3.520 -2.443 -3.621) 5.610 6.653 ( -0.871 5.236 10.744) 11.983 6.683 ( -4.310 3.689 9.399) 10.978 6.914 ( 2.835 0.670 9.325) 9.769 6.971 ( -2.479 -4.518 7.480) 9.084 7.278 ( 2.991 -1.637 0.244) 3.418 7.301 ( 2.039 -4.267 6.201) 7.798 7.404 ( -0.365 5.441 0.262) 5.460 7.415 ( -1.787 2.672 -2.259) 3.929 7.589 ( 0.237 7.518 -5.110) 9.093 7.671 ( -6.387 4.089 -7.550) 10.702 8.026 ( 3.489 0.033 -12.258) 12.745 8.079 ( -1.715 -1.106 -13.271) 13.427 8.543 ( 9.241 -4.909 4.569) 11.418 8.671 ( 1.748 -1.586 1.089) 2.599 8.746 ( -4.685 -4.455 4.538) 7.899 8.792 ( -4.457 -1.465 1.622) 4.964 9.147 ( 4.010 -0.970 -4.668) 6.230 9.225 ( -3.889 -3.622 -6.934) 8.736 9.460 ( 2.111 2.361 -10.525) 10.991 9.518 ( -2.865 3.734 -11.364) 12.300 10.490 ( 0.764 2.748 1.748) 3.345 10.523 ( -1.819 2.098 2.388) 3.662 10.605 ( 3.667 1.616 -1.581) 4.308 10.674 ( -3.057 -0.512 -2.864) 4.220 11.879 ( 2.430 -1.192 6.702) 7.228 11.952 ( -4.562 -0.330 6.088) 7.614 12.086 ( 0.065 -1.267 -4.063) 4.256 12.108 ( -2.192 0.003 -3.324) 3.981 12.497 ( 4.372 1.200 5.685) 7.271 12.576 ( -3.459 0.001 5.610) 6.591 12.815 ( 6.651 0.607 4.669) 8.148 12.924 ( -4.108 -0.287 3.628) 5.488 13.794 ( 1.388 -0.327 11.223) 11.314 13.833 ( -2.432 -1.308 10.275) 10.639 14.083 ( 3.774 1.217 -0.600) 4.011 14.164 ( -3.974 0.168 -3.289) 5.161 14.288 ( 4.195 -1.328 17.472) 18.017 14.386 ( -4.491 0.700 15.247) 15.910 14.722 ( 6.656 -1.460 -2.183) 7.156 14.779 ( 1.067 -0.596 -1.533) 1.960 14.971 ( 5.076 3.802 6.853) 9.337 15.158 ( -12.497 0.147 2.215) 12.693 15.743 ( 2.792 -4.927 0.239) 5.668 15.785 ( -1.780 -9.544 1.206) 9.783 16.051 ( 1.910 3.049 -13.097) 13.582 16.140 ( -6.620 2.281 -16.483) 17.908 16.279 ( 6.343 0.651 -10.838) 12.575 16.400 ( -5.602 0.075 -9.772) 11.264 19.826 ( 4.044 3.094 5.972) 7.848 19.913 ( -5.152 1.364 6.178) 8.159 19.979 ( 4.550 2.621 1.471) 5.453 20.113 ( -9.190 2.581 0.533) 9.561 20.329 ( 6.848 -4.600 5.588) 9.965 20.406 ( 0.616 -4.457 4.107) 6.091 20.477 ( 2.306 -3.294 3.352) 5.235 20.546 ( -6.335 -0.458 1.532) 6.534 20.847 ( 0.309 0.507 4.077) 4.121 20.882 ( -2.779 0.281 4.549) 5.338 21.412 ( 7.781 0.663 -15.446) 17.308 21.495 ( -1.354 -1.114 -15.133) 15.234 22.058 ( 0.286 -0.935 0.654) 1.177 22.065 ( -0.400 -0.417 0.511) 0.771 22.129 ( 1.182 2.248 -1.657) 3.033 22.145 ( -0.297 2.404 -2.134) 3.228 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 0.793 14.616) 14.637 1.152 ( 0.000 -2.168 10.001) 10.233 1.345 ( 0.000 5.107 14.065) 14.963 1.438 ( 0.000 -4.170 12.333) 13.019 1.614 ( 0.000 0.983 4.431) 4.539 1.650 ( 0.000 -2.080 4.311) 4.787 1.698 ( 0.000 4.071 1.304) 4.275 1.747 ( 0.000 -1.154 1.796) 2.135 1.816 ( 0.000 2.732 -3.913) 4.773 1.875 ( 0.000 -3.625 -2.177) 4.228 1.922 ( 0.000 5.385 -0.554) 5.414 2.017 ( 0.000 -2.489 5.770) 6.284 2.078 ( 0.000 3.498 -2.027) 4.043 2.126 ( 0.000 -1.268 -2.511) 2.813 2.184 ( 0.000 1.341 -4.621) 4.811 2.210 ( 0.000 -2.663 -4.513) 5.240 2.383 ( 0.000 -2.614 5.425) 6.022 2.386 ( 0.000 -1.801 4.038) 4.421 2.595 ( 0.000 1.918 2.511) 3.159 2.624 ( 0.000 -0.690 -0.740) 1.012 2.839 ( 0.000 1.422 0.382) 1.473 2.863 ( 0.000 0.716 -7.525) 7.559 2.881 ( 0.000 -2.233 -2.506) 3.357 2.891 ( 0.000 -0.918 -6.151) 6.220 3.092 ( 0.000 -0.298 3.003) 3.017 3.093 ( 0.000 0.056 3.156) 3.157 3.259 ( 0.000 5.050 1.072) 5.162 3.324 ( 0.000 -0.924 2.628) 2.785 3.342 ( 0.000 3.320 -2.339) 4.061 3.436 ( 0.000 -4.699 3.849) 6.074 3.538 ( 0.000 0.518 -11.070) 11.082 3.589 ( 0.000 -5.377 -11.003) 12.247 4.189 ( 0.000 0.970 11.063) 11.105 4.216 ( 0.000 -1.302 10.883) 10.961 4.277 ( 0.000 1.813 5.838) 6.114 4.298 ( 0.000 -0.132 6.920) 6.921 4.534 ( 0.000 -0.166 7.288) 7.290 4.567 ( 0.000 -3.005 7.089) 7.699 4.695 ( 0.000 2.219 11.025) 11.246 4.696 ( 0.000 3.414 4.049) 5.296 4.762 ( 0.000 9.661 1.044) 9.717 4.875 ( 0.000 -2.404 3.859) 4.546 4.978 ( 0.000 1.452 0.051) 1.453 4.985 ( 0.000 1.093 -2.233) 2.486 5.248 ( 0.000 5.696 -2.306) 6.145 5.248 ( 0.000 6.973 0.768) 7.016 5.349 ( 0.000 -1.107 -4.153) 4.298 5.373 ( 0.000 -3.496 0.089) 3.497 5.540 ( 0.000 12.376 -6.559) 14.006 5.649 ( 0.000 4.252 1.463) 4.497 5.748 ( 0.000 6.302 -4.513) 7.751 5.785 ( 0.000 9.154 7.632) 11.919 6.068 ( 0.000 -15.869 -9.400) 18.444 6.070 ( 0.000 -10.422 0.201) 10.424 6.107 ( 0.000 -4.058 0.270) 4.067 6.114 ( 0.000 -7.316 -5.813) 9.344 6.760 ( 0.000 6.387 11.827) 13.441 6.803 ( 0.000 1.029 7.359) 7.431 6.921 ( 0.000 -5.942 6.643) 8.913 6.938 ( 0.000 -7.778 6.580) 10.188 7.031 ( 0.000 4.352 10.715) 11.565 7.086 ( 0.000 -2.097 8.281) 8.542 7.466 ( 0.000 4.514 -3.172) 5.517 7.533 ( 0.000 -1.306 -4.306) 4.500 7.863 ( 0.000 6.104 -4.360) 7.501 7.881 ( 0.000 3.203 -11.950) 12.372 7.972 ( 0.000 -3.490 -16.060) 16.435 7.981 ( 0.000 -3.333 -8.889) 9.493 8.467 ( 0.000 10.235 2.402) 10.513 8.678 ( 0.000 -10.045 3.956) 10.796 8.701 ( 0.000 8.272 -0.280) 8.277 8.856 ( 0.000 -5.924 2.356) 6.375 9.107 ( 0.000 3.316 -3.403) 4.752 9.207 ( 0.000 -6.020 -6.742) 9.038 9.454 ( 0.000 -0.950 -11.269) 11.309 9.465 ( 0.000 -2.373 -10.067) 10.343 10.463 ( 0.000 1.594 1.202) 1.997 10.515 ( 0.000 -3.610 1.017) 3.751 10.553 ( 0.000 3.054 -2.110) 3.712 10.638 ( 0.000 -5.153 -3.400) 6.173 11.919 ( 0.000 2.219 9.823) 10.071 11.969 ( 0.000 -2.792 7.123) 7.651 12.166 ( 0.000 0.634 -2.647) 2.722 12.172 ( 0.000 0.219 -2.557) 2.566 12.511 ( 0.000 5.315 4.852) 7.197 12.594 ( 0.000 -2.796 4.239) 5.078 12.781 ( 0.000 5.429 3.391) 6.402 12.883 ( 0.000 -4.456 0.104) 4.457 13.821 ( 0.000 1.671 11.402) 11.524 13.857 ( 0.000 -1.829 10.435) 10.594 14.035 ( 0.000 1.471 5.687) 5.874 14.084 ( 0.000 -3.398 9.188) 9.796 14.317 ( 0.000 1.788 2.837) 3.353 14.359 ( 0.000 -1.906 -0.283) 1.927 14.610 ( 0.000 2.636 -0.761) 2.744 14.658 ( 0.000 -2.318 0.156) 2.323 15.186 ( 0.000 13.675 17.024) 21.836 15.466 ( 0.000 -7.716 6.621) 10.167 15.576 ( 0.000 -7.902 7.955) 11.212 15.587 ( 0.000 -2.690 -3.974) 4.799 16.043 ( 0.000 2.993 -13.885) 14.204 16.104 ( 0.000 -3.127 -11.702) 12.113 16.421 ( 0.000 2.718 -16.152) 16.379 16.471 ( 0.000 -2.103 -12.291) 12.470 19.830 ( 0.000 5.976 6.860) 9.098 19.965 ( 0.000 -7.362 7.503) 10.512 20.067 ( 0.000 7.399 -1.056) 7.474 20.150 ( 0.000 2.451 8.997) 9.325 20.207 ( 0.000 -4.923 7.549) 9.013 20.230 ( 0.000 -6.610 -0.493) 6.628 20.673 ( 0.000 2.269 -6.973) 7.333 20.684 ( 0.000 1.682 -6.268) 6.489 20.882 ( 0.000 0.213 4.348) 4.353 20.912 ( 0.000 -2.169 4.232) 4.755 21.188 ( 0.000 8.064 -6.461) 10.333 21.345 ( 0.000 -7.342 -9.961) 12.374 22.062 ( 0.000 0.784 0.277) 0.832 22.080 ( 0.000 -0.907 0.584) 1.078 22.115 ( 0.000 1.811 -1.665) 2.460 22.140 ( 0.000 -0.535 -1.444) 1.540 ======================= Grid point 86 (35/45) ======================= q-point: ( 0.20 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 6.431 -0.915 10.710) 12.526 1.223 ( 6.825 -0.533 10.407) 12.456 1.342 ( 0.605 3.950 12.334) 12.965 1.428 ( -0.625 -3.808 11.323) 11.963 1.619 ( -0.077 2.330 5.140) 5.644 1.648 ( -4.659 2.800 2.508) 5.986 1.675 ( 1.287 -1.233 3.011) 3.499 1.732 ( -2.974 -4.062 4.585) 6.809 1.784 ( -3.698 1.627 -4.453) 6.013 1.820 ( -4.357 0.051 0.949) 4.459 1.926 ( 0.927 -3.774 -0.434) 3.910 1.970 ( 1.529 1.696 -1.592) 2.784 2.044 ( -3.201 1.304 -2.040) 4.013 2.168 ( -3.029 -1.916 0.100) 3.586 2.177 ( 1.032 2.332 -4.944) 5.563 2.250 ( 3.997 0.328 -0.536) 4.046 2.385 ( 0.160 -0.875 5.156) 5.232 2.408 ( 1.522 -3.261 1.883) 4.061 2.585 ( 0.017 2.417 2.585) 3.539 2.626 ( 0.265 -0.846 -1.309) 1.581 2.751 ( -5.053 0.021 -1.365) 5.234 2.862 ( -1.693 0.751 -2.667) 3.247 2.919 ( 4.607 0.443 -3.191) 5.622 2.957 ( 4.135 -0.280 -2.049) 4.624 3.078 ( 0.170 -2.579 0.833) 2.716 3.168 ( 4.294 0.948 2.599) 5.108 3.255 ( -0.105 4.531 -0.701) 4.586 3.309 ( -2.620 0.709 -0.463) 2.754 3.320 ( 0.288 0.589 -0.297) 0.720 3.453 ( 1.058 -1.619 1.462) 2.424 3.545 ( 1.212 -2.062 -7.132) 7.522 3.654 ( 4.465 -3.689 -9.479) 11.109 4.023 ( -8.781 0.340 11.668) 14.607 4.204 ( -1.917 0.622 5.031) 5.420 4.352 ( 4.474 1.312 8.169) 9.406 4.362 ( -0.824 0.301 2.785) 2.920 4.415 ( -7.359 0.282 5.765) 9.352 4.470 ( -4.274 -1.494 7.584) 8.832 4.684 ( -1.395 2.333 3.794) 4.667 4.742 ( 1.881 5.223 8.126) 9.841 4.774 ( -0.671 3.200 2.630) 4.196 4.866 ( 0.208 -1.666 3.672) 4.038 5.010 ( 2.361 2.212 0.894) 3.356 5.049 ( 4.768 -0.374 0.040) 4.783 5.200 ( 1.575 1.030 1.566) 2.448 5.293 ( 1.001 5.628 -0.261) 5.722 5.361 ( 0.916 -0.695 -2.466) 2.721 5.432 ( -4.186 3.018 -0.450) 5.180 5.456 ( 2.913 1.412 -1.460) 3.551 5.580 ( -6.453 4.080 -1.003) 7.700 5.767 ( -0.064 4.168 -3.554) 5.478 5.878 ( 6.791 3.981 4.184) 8.914 5.988 ( -6.655 -8.259 -9.167) 14.019 6.056 ( -0.775 -6.815 -1.100) 6.946 6.115 ( 1.083 -4.265 -0.719) 4.459 6.141 ( 2.321 -5.655 -2.778) 6.714 6.747 ( -0.738 2.783 11.821) 12.167 6.791 ( -2.956 1.695 9.298) 9.903 6.898 ( 2.816 -0.508 7.867) 8.371 7.010 ( -0.850 4.257 9.466) 10.414 7.045 ( 5.830 -9.109 4.469) 11.701 7.156 ( 4.821 -1.382 10.110) 11.285 7.465 ( 0.338 3.627 -5.420) 6.531 7.516 ( -1.683 0.281 -3.178) 3.607 7.822 ( -4.165 2.340 -10.974) 11.969 7.828 ( -3.686 4.550 -7.501) 9.516 7.969 ( 1.222 -1.736 -9.412) 9.649 8.039 ( 2.817 -1.693 -16.193) 16.523 8.457 ( -0.265 6.898 4.198) 8.079 8.664 ( -2.111 -8.716 3.896) 9.777 8.685 ( -1.001 4.802 -0.476) 4.928 8.818 ( -3.683 -4.863 2.143) 6.466 9.109 ( 0.676 1.392 -3.012) 3.386 9.207 ( -0.803 -3.126 -6.083) 6.886 9.430 ( 1.877 -0.667 -10.914) 11.094 9.544 ( 3.583 -0.345 -10.860) 11.441 10.476 ( 2.122 -0.466 2.555) 3.353 10.541 ( 1.819 1.891 -0.128) 2.627 10.595 ( 3.298 1.002 -1.529) 3.771 10.647 ( 0.867 -3.770 -3.033) 4.915 11.858 ( -2.876 -0.291 6.960) 7.537 12.007 ( 0.315 -0.288 8.438) 8.448 12.090 ( -3.387 -0.399 -3.714) 5.043 12.185 ( -2.732 0.746 -2.444) 3.740 12.503 ( -0.030 3.418 4.102) 5.339 12.598 ( -0.247 -1.537 5.563) 5.777 12.754 ( 0.652 1.750 3.013) 3.545 12.930 ( 1.903 -1.322 3.015) 3.802 13.806 ( -1.209 1.376 11.053) 11.204 13.839 ( -1.662 -1.842 10.127) 10.427 14.056 ( 2.400 1.794 5.509) 6.271 14.109 ( 2.389 -3.218 6.705) 7.812 14.281 ( -2.382 -0.006 4.360) 4.968 14.450 ( 6.266 1.282 0.794) 6.445 14.581 ( -1.432 -0.549 4.421) 4.680 14.709 ( 4.231 -0.390 -1.013) 4.368 15.117 ( -5.673 8.751 14.827) 18.128 15.354 ( -9.604 -3.831 1.843) 10.503 15.583 ( 1.517 -8.204 5.923) 10.231 15.638 ( 2.603 -1.592 -0.329) 3.069 16.057 ( 1.260 1.207 -12.480) 12.601 16.151 ( 4.538 -0.939 -11.786) 12.664 16.334 ( -6.779 1.345 -16.219) 17.630 16.469 ( -1.787 -0.553 -12.210) 12.352 19.846 ( 1.787 4.277 6.446) 7.939 19.986 ( 0.302 -1.072 6.034) 6.136 20.047 ( -2.838 3.537 0.517) 4.564 20.095 ( 1.886 -2.645 7.974) 8.610 20.245 ( 0.905 -4.794 -1.448) 5.089 20.307 ( 4.754 -2.006 7.593) 9.180 20.463 ( -9.722 2.339 -2.087) 10.214 20.686 ( -7.531 -0.285 -1.666) 7.718 20.872 ( -0.501 1.332 3.153) 3.459 20.911 ( -0.873 -1.400 4.081) 4.402 21.279 ( 8.558 3.614 -10.892) 14.316 21.411 ( 4.783 -3.754 -11.418) 12.936 22.048 ( -0.501 -0.127 1.031) 1.153 22.086 ( -1.172 0.326 -0.081) 1.219 22.122 ( 2.254 0.672 -1.463) 2.770 22.163 ( 1.475 0.562 -2.565) 3.011 ======================= Grid point 87 (36/45) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.175 1.228 4.755) 8.695 1.367 ( 6.167 -1.759 7.096) 9.564 1.396 ( 5.250 0.345 10.316) 11.580 1.425 ( 0.235 -2.218 7.942) 8.249 1.518 ( -6.491 1.516 7.060) 9.710 1.572 ( -8.061 -2.141 6.277) 10.439 1.637 ( -0.432 1.489 2.441) 2.892 1.684 ( -4.738 0.865 0.275) 4.824 1.728 ( 2.122 -4.625 3.428) 6.135 1.771 ( -2.347 -3.332 2.537) 4.801 1.978 ( 2.766 -0.867 -0.654) 2.972 2.007 ( 0.511 -0.393 -3.136) 3.202 2.024 ( 2.114 0.887 -2.241) 3.206 2.088 ( -4.178 1.165 0.027) 4.337 2.208 ( 2.258 0.903 -3.185) 4.007 2.259 ( -2.214 0.900 -0.677) 2.484 2.380 ( -0.221 -1.035 4.404) 4.529 2.402 ( -2.053 -3.015 1.109) 3.813 2.621 ( 1.975 1.431 -0.337) 2.462 2.637 ( 0.372 -0.128 -0.590) 0.709 2.713 ( 2.644 0.956 1.682) 3.276 2.803 ( -4.511 2.040 1.231) 5.101 3.010 ( 3.376 -0.229 -2.479) 4.195 3.026 ( 2.143 -0.515 -0.446) 2.249 3.098 ( 2.897 -1.421 1.126) 3.417 3.179 ( -3.241 0.977 2.530) 4.226 3.249 ( 0.073 1.211 -3.083) 3.313 3.270 ( -1.374 -0.022 -3.153) 3.439 3.385 ( 5.294 2.302 -0.409) 5.788 3.453 ( -1.485 1.610 -0.111) 2.193 3.578 ( 2.566 -2.492 -2.648) 4.450 3.656 ( -4.548 -3.116 -1.154) 5.632 3.995 ( 6.534 0.088 2.175) 6.887 4.154 ( -5.652 -0.403 1.346) 5.824 4.222 ( -5.095 2.019 1.665) 5.728 4.257 ( -6.432 -0.015 4.009) 7.579 4.463 ( 4.011 1.524 6.467) 7.761 4.488 ( 1.307 -0.376 7.367) 7.491 4.682 ( 1.331 2.155 3.002) 3.927 4.725 ( -2.924 2.495 2.556) 4.616 4.788 ( 3.497 0.112 7.627) 8.391 4.855 ( -2.380 -3.888 6.229) 7.719 5.042 ( 1.618 -0.201 0.253) 1.650 5.083 ( -1.783 -0.401 -1.003) 2.084 5.291 ( 5.325 3.041 3.418) 7.020 5.336 ( 4.675 2.117 -0.011) 5.132 5.368 ( -2.107 0.317 2.082) 2.979 5.391 ( 2.539 -2.487 1.822) 3.993 5.445 ( -5.562 2.527 -1.240) 6.234 5.486 ( -2.928 -0.121 1.233) 3.180 5.754 ( 0.593 0.063 -6.148) 6.177 5.824 ( -6.441 -3.713 -7.785) 10.764 6.026 ( 4.858 1.000 1.624) 5.219 6.062 ( 0.420 -2.918 1.047) 3.128 6.144 ( 1.652 -1.983 -2.333) 3.479 6.166 ( -0.086 -2.791 -3.258) 4.291 6.734 ( -0.302 1.791 12.308) 12.441 6.745 ( -1.517 1.779 12.197) 12.419 6.957 ( 2.486 4.002 8.207) 9.463 6.990 ( -1.286 5.002 9.049) 10.419 7.148 ( 4.598 -7.739 4.760) 10.183 7.203 ( -0.537 -5.127 8.349) 9.813 7.483 ( 0.708 2.348 -2.315) 3.373 7.492 ( -0.235 2.347 -5.962) 6.412 7.745 ( -2.421 5.599 -7.096) 9.358 7.759 ( -2.921 3.717 -13.602) 14.400 8.016 ( 3.142 -0.849 -12.974) 13.376 8.059 ( -0.814 -0.583 -15.983) 16.015 8.485 ( 3.636 -0.043 6.915) 7.813 8.585 ( -5.777 -6.011 6.009) 10.277 8.688 ( 1.544 -0.417 -0.160) 1.607 8.741 ( -3.774 -2.731 0.923) 4.749 9.137 ( 2.005 -0.113 -3.477) 4.015 9.176 ( -2.012 -1.245 -4.746) 5.303 9.506 ( 4.811 1.633 -11.606) 12.669 9.570 ( -1.167 1.264 -11.583) 11.710 10.537 ( 3.398 1.223 2.418) 4.346 10.570 ( 0.447 2.213 1.160) 2.538 10.638 ( 1.310 1.142 -1.160) 2.089 10.657 ( -0.374 -1.015 -1.956) 2.235 11.855 ( 2.886 -0.838 5.431) 6.207 11.949 ( -5.583 -0.016 6.270) 8.395 12.061 ( 0.521 -0.893 -4.350) 4.471 12.107 ( -3.970 -0.064 -3.484) 5.282 12.525 ( 2.256 1.178 4.984) 5.597 12.573 ( -2.277 -0.297 6.185) 6.598 12.826 ( 5.536 0.372 5.036) 7.494 12.917 ( -3.204 -0.304 5.248) 6.156 13.791 ( -0.103 0.190 10.484) 10.486 13.806 ( -1.532 -1.208 10.012) 10.200 14.115 ( 3.287 1.750 -0.626) 3.776 14.156 ( 0.492 -1.004 -2.004) 2.295 14.265 ( 3.239 -0.714 17.994) 18.297 14.402 ( -8.367 0.616 16.316) 18.347 14.697 ( 9.282 -0.698 -2.460) 9.628 14.776 ( 1.305 0.009 -1.778) 2.206 15.044 ( -0.346 2.847 8.067) 8.562 15.150 ( -10.385 -0.929 2.298) 10.677 15.625 ( 2.627 -4.861 2.559) 6.089 15.660 ( -0.464 -2.639 1.648) 3.146 16.093 ( 2.849 1.154 -13.317) 13.667 16.175 ( -5.156 0.988 -14.628) 15.541 16.288 ( 5.296 0.206 -12.551) 13.624 16.399 ( -5.261 -0.139 -11.610) 12.747 19.891 ( 2.553 2.487 5.899) 6.893 19.943 ( -3.129 1.175 5.938) 6.814 20.046 ( 3.153 3.478 -0.071) 4.695 20.146 ( -5.365 -0.304 -1.206) 5.508 20.237 ( 6.775 -3.333 5.906) 9.586 20.347 ( -1.122 -1.001 6.477) 6.649 20.413 ( 1.986 -2.187 2.742) 4.030 20.504 ( -8.993 -2.497 2.037) 9.553 20.866 ( 0.193 0.992 3.626) 3.765 20.884 ( -1.551 -0.127 4.411) 4.678 21.427 ( 5.510 0.717 -13.803) 14.879 21.471 ( 0.813 -1.025 -13.396) 13.460 22.048 ( 0.417 -0.217 1.149) 1.241 22.062 ( -1.086 0.015 0.649) 1.265 22.165 ( 1.792 1.063 -2.934) 3.598 22.181 ( 0.176 1.041 -3.401) 3.561 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 0.000 9.907) 9.907 1.447 ( 0.000 0.000 8.013) 8.013 1.462 ( 0.000 0.000 14.528) 14.528 1.591 ( 0.000 0.000 0.080) 0.080 1.611 ( 0.000 0.000 -0.544) 0.544 1.674 ( 0.000 0.000 -3.018) 3.018 1.682 ( 0.000 0.000 3.937) 3.937 1.687 ( 0.000 0.000 -5.079) 5.079 1.689 ( 0.000 0.000 2.665) 2.665 1.821 ( 0.000 0.000 -7.635) 7.635 1.943 ( 0.000 0.000 -2.453) 2.453 1.988 ( 0.000 0.000 -6.176) 6.176 2.086 ( 0.000 0.000 4.503) 4.503 2.121 ( 0.000 0.000 0.885) 0.885 2.189 ( 0.000 0.000 5.549) 5.549 2.271 ( 0.000 0.000 -1.664) 1.664 2.479 ( 0.000 0.000 3.775) 3.775 2.568 ( 0.000 0.000 -3.636) 3.636 2.600 ( 0.000 0.000 1.621) 1.621 2.620 ( 0.000 0.000 0.381) 0.381 2.735 ( 0.000 0.000 -3.356) 3.356 2.780 ( 0.000 0.000 -6.335) 6.335 2.808 ( 0.000 0.000 -0.829) 0.829 2.821 ( 0.000 0.000 -2.038) 2.038 3.140 ( 0.000 0.000 2.885) 2.885 3.197 ( 0.000 0.000 -3.374) 3.374 3.236 ( 0.000 0.000 5.170) 5.170 3.254 ( 0.000 0.000 14.372) 14.372 3.365 ( 0.000 0.000 -7.896) 7.896 3.480 ( 0.000 0.000 7.546) 7.546 3.567 ( 0.000 0.000 -15.357) 15.357 3.586 ( 0.000 0.000 -2.371) 2.371 4.243 ( 0.000 0.000 1.179) 1.179 4.264 ( 0.000 0.000 4.342) 4.342 4.276 ( 0.000 0.000 -2.912) 2.912 4.302 ( 0.000 0.000 1.649) 1.649 4.381 ( 0.000 0.000 7.819) 7.819 4.448 ( 0.000 0.000 1.947) 1.947 4.672 ( 0.000 0.000 1.903) 1.903 4.752 ( 0.000 0.000 11.287) 11.287 4.774 ( 0.000 0.000 -9.361) 9.361 4.835 ( 0.000 0.000 1.714) 1.714 4.904 ( 0.000 0.000 1.325) 1.325 5.016 ( 0.000 0.000 4.996) 4.996 5.064 ( 0.000 0.000 -10.528) 10.528 5.099 ( 0.000 0.000 -0.942) 0.942 5.227 ( 0.000 0.000 1.997) 1.997 5.260 ( 0.000 0.000 -1.701) 1.701 5.454 ( 0.000 0.000 0.892) 0.892 5.504 ( 0.000 0.000 -4.317) 4.317 5.591 ( 0.000 0.000 7.190) 7.190 5.665 ( 0.000 0.000 0.514) 0.514 6.251 ( 0.000 0.000 1.214) 1.214 6.266 ( 0.000 0.000 -0.206) 0.206 6.391 ( 0.000 0.000 -0.797) 0.797 6.401 ( 0.000 0.000 -1.969) 1.969 6.957 ( 0.000 0.000 15.644) 15.644 6.975 ( 0.000 0.000 6.197) 6.197 7.084 ( 0.000 0.000 -6.372) 6.372 7.140 ( 0.000 0.000 11.594) 11.594 7.200 ( 0.000 0.000 -7.905) 7.905 7.233 ( 0.000 0.000 10.717) 10.717 7.431 ( 0.000 0.000 -9.920) 9.920 7.466 ( 0.000 0.000 -18.942) 18.942 7.515 ( 0.000 0.000 9.917) 9.917 7.586 ( 0.000 0.000 12.208) 12.208 7.770 ( 0.000 0.000 -15.105) 15.105 7.798 ( 0.000 0.000 -9.026) 9.026 8.420 ( 0.000 0.000 4.377) 4.377 8.464 ( 0.000 0.000 -0.755) 0.755 8.971 ( 0.000 0.000 4.458) 4.458 9.044 ( 0.000 0.000 -0.852) 0.852 9.117 ( 0.000 0.000 9.591) 9.591 9.201 ( 0.000 0.000 -2.913) 2.913 9.266 ( 0.000 0.000 -9.181) 9.181 9.358 ( 0.000 0.000 -12.387) 12.387 10.476 ( 0.000 0.000 1.224) 1.224 10.496 ( 0.000 0.000 -0.904) 0.904 10.680 ( 0.000 0.000 1.955) 1.955 10.720 ( 0.000 0.000 -2.197) 2.197 12.050 ( 0.000 0.000 5.060) 5.060 12.096 ( 0.000 0.000 -0.046) 0.046 12.101 ( 0.000 0.000 -0.115) 0.115 12.111 ( 0.000 0.000 -1.963) 1.963 12.484 ( 0.000 0.000 7.726) 7.726 12.624 ( 0.000 0.000 -5.387) 5.387 12.727 ( 0.000 0.000 5.959) 5.959 12.853 ( 0.000 0.000 -6.428) 6.428 13.991 ( 0.000 0.000 2.196) 2.196 14.006 ( 0.000 0.000 9.725) 9.725 14.014 ( 0.000 0.000 -0.546) 0.546 14.176 ( 0.000 0.000 -8.180) 8.180 14.455 ( 0.000 0.000 6.388) 6.388 14.528 ( 0.000 0.000 -1.327) 1.327 14.539 ( 0.000 0.000 13.410) 13.410 14.723 ( 0.000 0.000 -5.245) 5.245 15.342 ( 0.000 0.000 27.652) 27.652 15.568 ( 0.000 0.000 1.080) 1.080 15.577 ( 0.000 0.000 9.327) 9.327 15.679 ( 0.000 0.000 -12.732) 12.732 15.794 ( 0.000 0.000 -11.770) 11.770 15.907 ( 0.000 0.000 -25.049) 25.049 16.292 ( 0.000 0.000 3.601) 3.601 16.378 ( 0.000 0.000 -5.141) 5.141 19.802 ( 0.000 0.000 3.788) 3.788 19.857 ( 0.000 0.000 -2.050) 2.050 20.289 ( 0.000 0.000 8.226) 8.226 20.341 ( 0.000 0.000 5.649) 5.649 20.383 ( 0.000 0.000 3.881) 3.881 20.411 ( 0.000 0.000 -1.783) 1.783 20.449 ( 0.000 0.000 -7.785) 7.785 20.464 ( 0.000 0.000 -4.415) 4.415 20.956 ( 0.000 0.000 0.592) 0.592 20.960 ( 0.000 0.000 -0.270) 0.270 21.083 ( 0.000 0.000 7.976) 7.976 21.270 ( 0.000 0.000 -10.887) 10.887 22.041 ( 0.000 0.000 -0.065) 0.065 22.044 ( 0.000 0.000 -0.381) 0.381 22.119 ( 0.000 0.000 0.067) 0.067 22.120 ( 0.000 0.000 0.009) 0.009 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 1.206 0.000 8.639) 8.723 1.440 ( 0.933 0.000 6.033) 6.105 1.489 ( 1.525 0.000 8.231) 8.371 1.600 ( 0.524 0.000 5.235) 5.261 1.645 ( -0.641 0.000 1.634) 1.755 1.666 ( -1.223 0.000 -7.903) 7.997 1.678 ( 3.301 0.000 1.065) 3.468 1.693 ( 4.361 0.000 -1.699) 4.680 1.773 ( 4.114 0.000 6.424) 7.628 1.864 ( -7.037 0.000 -1.039) 7.114 1.909 ( -0.768 0.000 -3.814) 3.891 1.933 ( 8.975 0.000 -5.987) 10.788 2.094 ( -2.306 0.000 -0.728) 2.418 2.095 ( -2.851 0.000 0.321) 2.869 2.264 ( 5.381 0.000 3.795) 6.585 2.279 ( -1.133 0.000 1.826) 2.149 2.490 ( 1.706 0.000 3.839) 4.201 2.540 ( -1.513 0.000 0.622) 1.636 2.601 ( 0.177 0.000 0.696) 0.718 2.626 ( -0.098 0.000 -2.809) 2.811 2.728 ( -0.154 0.000 -0.772) 0.787 2.791 ( 1.937 0.000 -6.930) 7.196 2.825 ( 0.324 0.000 2.216) 2.240 2.877 ( 4.350 0.000 -2.842) 5.196 3.081 ( -3.180 0.000 4.222) 5.286 3.166 ( -2.733 0.000 -4.500) 5.265 3.214 ( -1.266 0.000 1.865) 2.255 3.263 ( -5.536 0.000 -2.753) 6.183 3.327 ( 4.523 0.000 11.017) 11.909 3.544 ( 2.226 0.000 -4.220) 4.771 3.587 ( 0.830 0.000 2.991) 3.104 3.647 ( 7.816 0.000 -8.804) 11.773 4.177 ( -10.425 0.000 4.177) 11.231 4.180 ( -5.513 0.000 1.091) 5.620 4.256 ( -2.448 0.000 3.942) 4.640 4.357 ( -4.957 0.000 -0.805) 5.022 4.426 ( 10.279 0.000 0.550) 10.294 4.491 ( 5.943 0.000 -2.873) 6.601 4.581 ( -3.311 0.000 7.583) 8.274 4.747 ( -2.264 0.000 -7.669) 7.997 4.822 ( 6.488 0.000 10.698) 12.511 4.858 ( 2.543 0.000 2.277) 3.413 4.891 ( 1.481 0.000 -0.269) 1.505 5.056 ( 2.650 0.000 -8.285) 8.699 5.143 ( 6.217 0.000 1.538) 6.404 5.164 ( 3.686 0.000 0.798) 3.771 5.279 ( 4.172 0.000 1.925) 4.594 5.331 ( 3.560 0.000 -2.447) 4.320 5.440 ( 3.161 0.000 4.251) 5.298 5.529 ( 3.996 0.000 -4.838) 6.275 5.664 ( 5.071 0.000 6.462) 8.214 5.749 ( 7.541 0.000 -1.025) 7.610 6.203 ( -7.493 0.000 0.188) 7.495 6.221 ( -5.250 0.000 -1.145) 5.374 6.285 ( -7.202 0.000 0.222) 7.205 6.312 ( -7.144 0.000 -2.808) 7.676 6.912 ( -4.595 0.000 8.704) 9.843 6.946 ( -3.411 0.000 13.618) 14.039 7.053 ( -2.236 0.000 -7.648) 7.968 7.113 ( -0.332 0.000 14.576) 14.579 7.203 ( -1.688 0.000 -9.621) 9.768 7.262 ( 0.493 0.000 8.345) 8.359 7.403 ( -1.782 0.000 -11.055) 11.198 7.471 ( -0.420 0.000 -14.364) 14.371 7.540 ( 2.022 0.000 7.920) 8.174 7.582 ( 0.394 0.000 13.373) 13.379 7.728 ( -0.129 0.000 -11.076) 11.077 7.842 ( 1.461 0.000 -13.111) 13.192 8.512 ( 8.778 0.000 3.765) 9.551 8.537 ( 7.212 0.000 0.458) 7.227 8.950 ( -2.403 0.000 4.235) 4.869 9.024 ( -3.944 0.000 -2.967) 4.935 9.081 ( -0.651 0.000 10.538) 10.558 9.210 ( -0.363 0.000 -2.683) 2.708 9.256 ( -0.911 0.000 -8.771) 8.819 9.323 ( -3.350 0.000 -11.265) 11.753 10.490 ( -0.379 0.000 0.162) 0.412 10.493 ( 1.824 0.000 -0.163) 1.831 10.641 ( -3.794 0.000 2.467) 4.526 10.689 ( -3.032 0.000 -2.525) 3.946 12.012 ( -2.367 0.000 3.949) 4.604 12.062 ( -2.036 0.000 -1.865) 2.761 12.088 ( -2.313 0.000 0.978) 2.511 12.103 ( -1.791 0.000 -0.874) 1.993 12.524 ( 4.122 0.000 7.524) 8.579 12.661 ( 4.252 0.000 -5.386) 6.862 12.735 ( 0.201 0.000 6.889) 6.892 12.877 ( 1.374 0.000 -6.836) 6.973 13.991 ( -0.172 0.000 5.803) 5.806 13.998 ( -0.471 0.000 5.702) 5.722 14.020 ( 0.689 0.000 -0.611) 0.921 14.144 ( -2.741 0.000 -6.777) 7.310 14.514 ( 5.419 0.000 7.247) 9.049 14.566 ( 2.836 0.000 12.655) 12.969 14.592 ( 5.663 0.000 -1.726) 5.921 14.738 ( 1.265 0.000 -4.582) 4.754 15.288 ( -4.957 0.000 25.284) 25.766 15.420 ( -8.136 0.000 7.405) 11.001 15.609 ( -3.697 0.000 -15.532) 15.966 15.727 ( 8.257 0.000 6.209) 10.331 15.837 ( -5.741 0.000 -24.053) 24.729 15.910 ( 7.619 0.000 -11.374) 13.690 16.218 ( -7.058 0.000 5.328) 8.843 16.336 ( -4.311 0.000 -6.544) 7.836 19.825 ( 2.405 0.000 3.804) 4.500 19.879 ( 2.354 0.000 -1.799) 2.963 20.154 ( -8.577 0.000 5.452) 10.163 20.242 ( -9.619 0.000 -3.070) 10.097 20.397 ( 2.794 0.000 3.716) 4.649 20.436 ( 3.332 0.000 0.160) 3.335 20.510 ( 6.353 0.000 3.433) 7.221 20.578 ( 2.554 0.000 -2.767) 3.765 20.941 ( -1.081 0.000 2.243) 2.490 21.007 ( 4.984 0.000 -5.344) 7.307 21.062 ( -2.205 0.000 8.226) 8.516 21.259 ( -1.232 0.000 -11.705) 11.769 22.052 ( 1.029 0.000 -0.121) 1.036 22.053 ( 0.841 0.000 -0.234) 0.873 22.113 ( -0.640 0.000 0.081) 0.645 22.115 ( -0.468 0.000 -0.045) 0.470 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 2.343 0.000 6.567) 6.972 1.485 ( -1.861 0.000 4.748) 5.099 1.504 ( 5.552 0.000 1.446) 5.737 1.618 ( -4.394 0.000 -6.197) 7.597 1.629 ( 2.929 0.000 3.101) 4.265 1.643 ( 0.334 0.000 -0.463) 0.572 1.678 ( -4.106 0.000 3.794) 5.591 1.699 ( -3.410 0.000 2.672) 4.332 1.852 ( 7.210 0.000 1.056) 7.287 1.868 ( 6.618 0.000 -0.940) 6.684 1.973 ( -1.056 0.000 4.699) 4.816 1.998 ( -5.850 0.000 0.488) 5.870 2.042 ( 3.499 0.000 -0.058) 3.500 2.134 ( 9.399 0.000 -6.556) 11.459 2.190 ( -7.559 0.000 4.548) 8.822 2.280 ( -4.523 0.000 -3.281) 5.588 2.544 ( 3.319 0.000 3.166) 4.587 2.557 ( 3.282 0.000 5.323) 6.254 2.594 ( -1.492 0.000 1.551) 2.152 2.613 ( -1.668 0.000 0.356) 1.706 2.735 ( 1.273 0.000 2.052) 2.415 2.787 ( -3.558 0.000 5.276) 6.363 2.854 ( 4.392 0.000 -8.469) 9.540 2.923 ( -1.196 0.000 -6.342) 6.454 3.086 ( 3.157 0.000 1.769) 3.619 3.140 ( 1.285 0.000 -3.796) 4.008 3.160 ( -3.951 0.000 -0.412) 3.973 3.188 ( -2.924 0.000 -2.641) 3.940 3.446 ( 8.043 0.000 9.772) 12.656 3.578 ( -3.773 0.000 8.833) 9.605 3.611 ( 5.824 0.000 -4.257) 7.214 3.733 ( -2.798 0.000 -6.294) 6.888 4.026 ( -0.061 0.000 4.151) 4.152 4.110 ( 0.098 0.000 -3.868) 3.869 4.143 ( -8.196 0.000 -0.233) 8.199 4.201 ( -8.312 0.000 -4.033) 9.238 4.547 ( 2.930 0.000 5.453) 6.191 4.581 ( -0.222 0.000 6.929) 6.932 4.615 ( 5.198 0.000 -1.791) 5.498 4.691 ( -3.332 0.000 -3.122) 4.566 4.952 ( 6.186 0.000 6.142) 8.717 4.988 ( 9.380 0.000 -0.242) 9.383 4.998 ( 4.714 0.000 2.389) 5.285 5.103 ( -1.320 0.000 -4.534) 4.723 5.199 ( 4.062 0.000 1.780) 4.435 5.227 ( 6.363 0.000 -0.161) 6.365 5.329 ( -4.190 0.000 0.360) 4.206 5.331 ( -1.021 0.000 -0.013) 1.021 5.581 ( 8.274 0.000 3.726) 9.075 5.658 ( 8.654 0.000 -4.341) 9.682 5.703 ( -2.894 0.000 6.417) 7.039 5.840 ( -5.868 0.000 -7.420) 9.460 6.042 ( 1.847 0.000 3.400) 3.869 6.121 ( -0.919 0.000 -4.286) 4.383 6.177 ( -6.660 0.000 -0.297) 6.666 6.193 ( -5.822 0.000 -1.901) 6.125 6.834 ( -2.058 0.000 11.142) 11.330 6.860 ( -4.278 0.000 14.068) 14.705 7.036 ( 1.209 0.000 -9.724) 9.799 7.111 ( -6.105 0.000 -11.036) 12.613 7.145 ( 3.334 0.000 12.762) 13.190 7.222 ( -4.042 0.000 9.610) 10.425 7.401 ( 1.473 0.000 -10.474) 10.577 7.441 ( -2.299 0.000 -11.666) 11.891 7.580 ( 2.070 0.000 9.105) 9.337 7.599 ( 0.328 0.000 11.505) 11.510 7.777 ( 4.016 0.000 -11.549) 12.228 7.839 ( -1.862 0.000 -12.600) 12.737 8.707 ( 9.633 0.000 2.468) 9.944 8.710 ( 10.886 0.000 3.185) 11.343 8.868 ( -6.529 0.000 3.748) 7.528 8.898 ( -8.505 0.000 2.469) 8.856 9.109 ( 2.822 0.000 2.410) 3.711 9.172 ( -3.250 0.000 -1.742) 3.687 9.240 ( -0.385 0.000 -8.470) 8.479 9.258 ( -2.545 0.000 -9.518) 9.852 10.498 ( 1.672 0.000 2.182) 2.749 10.543 ( 3.357 0.000 -2.329) 4.086 10.557 ( -4.289 0.000 3.039) 5.256 10.617 ( -4.167 0.000 -2.987) 5.127 11.990 ( 0.416 0.000 3.112) 3.140 12.027 ( -3.169 0.000 2.005) 3.750 12.040 ( -0.075 0.000 -2.380) 2.381 12.060 ( -2.044 0.000 -1.722) 2.673 12.623 ( 5.560 0.000 7.881) 9.645 12.710 ( -3.102 0.000 7.921) 8.507 12.771 ( 6.332 0.000 -6.141) 8.821 12.866 ( -2.963 0.000 -6.943) 7.549 13.987 ( 0.057 0.000 6.836) 6.836 13.992 ( -0.306 0.000 4.175) 4.186 14.044 ( 1.866 0.000 -1.694) 2.521 14.089 ( -2.775 0.000 -4.098) 4.949 14.615 ( 3.980 0.000 10.728) 11.442 14.630 ( 2.593 0.000 9.148) 9.508 14.700 ( 4.764 0.000 -1.795) 5.091 14.751 ( -0.535 0.000 -2.744) 2.796 15.209 ( -1.524 0.000 20.316) 20.373 15.268 ( -6.937 0.000 12.648) 14.425 15.591 ( 2.333 0.000 -20.389) 20.522 15.694 ( -7.720 0.000 -23.459) 24.697 15.888 ( 8.657 0.000 7.629) 11.539 16.058 ( -9.071 0.000 7.648) 11.865 16.071 ( 8.544 0.000 -10.117) 13.242 16.224 ( -7.218 0.000 -8.841) 11.413 19.893 ( 4.722 0.000 3.946) 6.154 19.949 ( 5.059 0.000 -1.677) 5.330 20.004 ( -6.919 0.000 4.403) 8.201 20.072 ( -7.821 0.000 -2.308) 8.154 20.475 ( 4.768 0.000 3.767) 6.076 20.514 ( 4.362 0.000 -0.120) 4.364 20.560 ( -3.512 0.000 2.007) 4.045 20.571 ( -0.460 0.000 1.128) 1.218 20.945 ( 1.994 0.000 6.528) 6.826 21.004 ( -3.558 0.000 8.434) 9.154 21.123 ( 6.105 0.000 -11.696) 13.193 21.216 ( -3.511 0.000 -12.913) 13.382 22.073 ( 1.231 0.000 0.040) 1.231 22.076 ( 1.389 0.000 -0.221) 1.406 22.096 ( -1.110 0.000 0.160) 1.122 22.100 ( -1.051 0.000 -0.210) 1.072 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 -0.100 11.766) 11.767 1.447 ( 0.000 -1.343 14.468) 14.530 1.504 ( 0.000 4.369 8.498) 9.555 1.597 ( 0.000 1.410 -1.828) 2.308 1.622 ( 0.000 0.765 -1.468) 1.655 1.666 ( 0.000 -0.273 -7.012) 7.017 1.673 ( 0.000 -0.796 3.487) 3.576 1.699 ( 0.000 2.167 2.171) 3.067 1.744 ( 0.000 4.171 -1.947) 4.604 1.781 ( 0.000 -3.620 -6.126) 7.116 1.969 ( 0.000 2.611 -1.419) 2.972 2.028 ( 0.000 3.209 -6.047) 6.846 2.048 ( 0.000 -4.757 5.569) 7.325 2.086 ( 0.000 -1.845 0.398) 1.887 2.169 ( 0.000 -2.352 2.131) 3.174 2.221 ( 0.000 -4.612 -2.572) 5.281 2.478 ( 0.000 -0.183 4.348) 4.352 2.550 ( 0.000 -3.548 3.407) 4.919 2.576 ( 0.000 0.529 -3.542) 3.582 2.604 ( 0.000 -1.687 -1.906) 2.545 2.736 ( 0.000 0.924 -1.563) 1.816 2.795 ( 0.000 1.183 -5.695) 5.817 2.822 ( 0.000 0.967 -0.693) 1.189 2.830 ( 0.000 0.576 -1.046) 1.195 3.172 ( 0.000 3.307 2.370) 4.069 3.198 ( 0.000 -1.346 0.727) 1.530 3.223 ( 0.000 -2.680 10.923) 11.247 3.245 ( 0.000 3.005 1.656) 3.432 3.353 ( 0.000 -0.711 -7.816) 7.849 3.456 ( 0.000 -4.485 -2.317) 5.048 3.486 ( 0.000 -2.811 -1.743) 3.308 3.581 ( 0.000 -3.006 -3.732) 4.792 4.298 ( 0.000 2.980 3.155) 4.340 4.314 ( 0.000 1.268 2.678) 2.963 4.388 ( 0.000 1.746 7.030) 7.243 4.404 ( 0.000 6.406 4.154) 7.635 4.454 ( 0.000 15.392 -1.684) 15.484 4.479 ( 0.000 8.316 -1.120) 8.391 4.672 ( 0.000 0.763 3.472) 3.555 4.775 ( 0.000 -2.004 7.077) 7.355 4.792 ( 0.000 2.132 -8.740) 8.996 4.828 ( 0.000 2.461 5.385) 5.921 4.931 ( 0.000 1.605 0.536) 1.692 5.000 ( 0.000 -1.558 2.804) 3.207 5.127 ( 0.000 5.822 -1.584) 6.033 5.162 ( 0.000 5.932 -6.226) 8.600 5.229 ( 0.000 0.439 2.759) 2.793 5.283 ( 0.000 2.529 -2.940) 3.879 5.441 ( 0.000 -0.740 2.347) 2.460 5.529 ( 0.000 2.286 -6.088) 6.503 5.636 ( 0.000 4.425 6.621) 7.963 5.712 ( 0.000 4.961 0.207) 4.966 6.220 ( 0.000 -3.259 1.302) 3.510 6.232 ( 0.000 -3.894 -0.043) 3.894 6.249 ( 0.000 -12.502 -1.588) 12.602 6.264 ( 0.000 -13.270 -3.466) 13.716 6.942 ( 0.000 -0.650 13.191) 13.207 6.982 ( 0.000 -3.481 5.950) 6.894 7.058 ( 0.000 4.812 2.389) 5.372 7.146 ( 0.000 -4.775 -6.467) 8.039 7.162 ( 0.000 -1.620 6.311) 6.516 7.245 ( 0.000 0.276 12.027) 12.030 7.397 ( 0.000 -0.467 -0.955) 1.063 7.425 ( 0.000 -1.842 -13.503) 13.628 7.615 ( 0.000 6.709 -2.103) 7.031 7.661 ( 0.000 4.608 4.959) 6.770 7.748 ( 0.000 -1.827 -13.138) 13.265 7.827 ( 0.000 1.971 -8.814) 9.032 8.429 ( 0.000 2.567 5.747) 6.294 8.520 ( 0.000 4.971 -2.884) 5.747 8.933 ( 0.000 -4.293 4.614) 6.302 9.012 ( 0.000 -5.684 -3.072) 6.461 9.094 ( 0.000 0.291 10.135) 10.139 9.186 ( 0.000 -1.503 -1.703) 2.271 9.260 ( 0.000 -0.386 -8.612) 8.621 9.321 ( 0.000 -3.172 -11.709) 12.131 10.474 ( 0.000 0.035 1.182) 1.183 10.496 ( 0.000 0.215 -1.090) 1.111 10.631 ( 0.000 -4.308 2.021) 4.758 10.675 ( 0.000 -4.124 -2.466) 4.805 12.047 ( 0.000 -0.074 4.916) 4.916 12.082 ( 0.000 -0.756 1.898) 2.043 12.111 ( 0.000 0.080 -2.218) 2.219 12.117 ( 0.000 0.707 -1.738) 1.876 12.532 ( 0.000 4.308 7.297) 8.474 12.665 ( 0.000 3.677 -5.164) 6.339 12.724 ( 0.000 -0.446 5.983) 5.999 12.848 ( 0.000 -0.643 -6.148) 6.182 13.995 ( 0.000 0.357 2.852) 2.875 14.007 ( 0.000 0.120 9.026) 9.027 14.028 ( 0.000 1.309 -0.768) 1.518 14.158 ( 0.000 -1.724 -6.600) 6.821 14.452 ( 0.000 -0.104 7.237) 7.238 14.524 ( 0.000 -1.397 11.969) 12.050 14.542 ( 0.000 1.307 -2.076) 2.453 14.690 ( 0.000 -2.857 -4.430) 5.272 15.408 ( 0.000 5.917 24.245) 24.957 15.573 ( 0.000 -0.342 8.608) 8.614 15.576 ( 0.000 1.018 3.566) 3.708 15.703 ( 0.000 2.420 -12.739) 12.967 15.777 ( 0.000 -1.775 -10.329) 10.481 15.952 ( 0.000 4.310 -23.568) 23.959 16.193 ( 0.000 -9.125 5.869) 10.849 16.335 ( 0.000 -4.435 -7.924) 9.081 19.839 ( 0.000 3.686 4.029) 5.461 19.901 ( 0.000 4.318 -2.448) 4.963 20.239 ( 0.000 -7.144 4.946) 8.689 20.302 ( 0.000 1.310 8.862) 8.959 20.316 ( 0.000 -6.654 -3.044) 7.317 20.413 ( 0.000 0.231 6.345) 6.349 20.472 ( 0.000 2.071 -8.181) 8.439 20.524 ( 0.000 2.846 -4.916) 5.680 20.952 ( 0.000 0.165 2.092) 2.098 20.993 ( 0.000 2.933 -2.204) 3.669 21.065 ( 0.000 -1.756 7.512) 7.715 21.240 ( 0.000 -2.857 -10.183) 10.576 22.050 ( 0.000 0.833 0.193) 0.855 22.058 ( 0.000 1.266 -0.674) 1.434 22.110 ( 0.000 -0.610 0.652) 0.893 22.123 ( 0.000 -0.058 -0.702) 0.704 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.054 -0.288 9.997) 10.057 1.469 ( -0.166 1.908 6.227) 6.515 1.481 ( 1.284 0.115 8.081) 8.183 1.592 ( -0.670 -0.380 3.337) 3.425 1.637 ( 0.979 -1.233 -2.893) 3.293 1.662 ( -0.968 0.198 -0.301) 1.033 1.665 ( 0.891 0.259 -1.549) 1.805 1.750 ( 1.997 2.596 2.006) 3.841 1.767 ( 4.917 0.747 0.695) 5.022 1.864 ( -6.276 0.061 0.560) 6.301 1.898 ( 7.216 -2.521 -4.959) 9.111 1.939 ( -2.456 1.776 -3.359) 4.524 2.042 ( -2.944 -4.974 1.829) 6.062 2.086 ( -1.750 -1.126 -2.700) 3.409 2.225 ( 0.990 -2.906 1.958) 3.641 2.259 ( 3.142 -2.194 -0.178) 3.837 2.486 ( 0.946 -0.473 4.090) 4.224 2.545 ( -0.483 -3.238 2.404) 4.062 2.558 ( -0.162 0.845 -0.025) 0.861 2.615 ( 0.309 -1.545 -4.143) 4.433 2.718 ( -0.528 0.176 1.242) 1.361 2.814 ( 1.991 1.928 -6.143) 6.739 2.844 ( 1.149 1.119 1.783) 2.398 2.893 ( 4.990 1.174 -2.077) 5.531 3.118 ( -2.651 3.242 2.543) 4.899 3.163 ( -2.177 -0.329 -1.898) 2.907 3.213 ( -1.912 -0.204 2.266) 2.972 3.272 ( -4.445 0.894 -3.149) 5.520 3.317 ( 5.351 0.212 7.221) 8.990 3.492 ( 2.807 -4.074 -6.234) 7.958 3.571 ( 3.069 -2.037 2.297) 4.341 3.609 ( 4.766 -3.949 -4.349) 7.565 4.202 ( -9.671 2.121 6.617) 11.908 4.226 ( -5.397 3.558 1.643) 6.669 4.321 ( -7.433 4.109 1.178) 8.574 4.380 ( -4.902 1.842 -1.034) 5.338 4.527 ( 6.370 9.563 -0.130) 11.491 4.537 ( 3.182 4.020 2.033) 5.515 4.584 ( -1.674 1.204 6.048) 6.389 4.744 ( -2.481 -0.110 -7.398) 7.804 4.812 ( 2.416 -0.566 4.708) 5.322 4.853 ( 3.928 1.959 5.417) 6.973 4.953 ( 2.786 3.700 0.587) 4.668 5.062 ( 3.323 0.146 -4.121) 5.296 5.187 ( 5.182 3.936 2.234) 6.880 5.215 ( 3.069 4.303 -0.551) 5.314 5.298 ( 5.168 1.829 1.438) 5.667 5.350 ( 4.692 1.563 -2.519) 5.550 5.445 ( 1.898 0.417 3.003) 3.577 5.523 ( 1.528 -0.089 -3.801) 4.097 5.687 ( 2.836 1.951 5.112) 6.163 5.785 ( 6.148 3.620 -2.376) 7.520 6.117 ( -10.767 -10.039 -0.890) 14.748 6.150 ( -6.570 -8.404 -3.218) 11.142 6.218 ( -2.158 -4.271 0.831) 4.857 6.238 ( -1.916 -4.842 -1.387) 5.389 6.921 ( -2.242 1.151 9.815) 10.134 6.978 ( -0.801 0.426 11.351) 11.387 7.034 ( -1.489 2.004 -0.014) 2.496 7.108 ( -1.215 0.076 6.184) 6.302 7.204 ( 2.032 -0.594 -0.075) 2.118 7.304 ( 3.093 1.128 3.777) 5.011 7.391 ( 0.166 -2.323 -3.045) 3.833 7.427 ( -0.566 -0.993 -10.354) 10.416 7.578 ( -2.870 4.440 1.304) 5.445 7.638 ( -2.186 3.484 4.644) 6.203 7.732 ( -0.108 -0.360 -12.430) 12.435 7.830 ( -0.259 -0.885 -11.374) 11.412 8.497 ( 6.582 0.493 5.661) 8.696 8.575 ( 5.437 2.786 -1.794) 6.367 8.909 ( -2.582 -4.497 3.739) 6.393 8.964 ( -4.959 -6.158 -0.569) 7.927 9.096 ( 0.753 1.451 6.919) 7.110 9.175 ( -0.905 -1.260 -1.320) 2.037 9.261 ( -0.163 -1.107 -7.735) 7.815 9.321 ( -0.243 0.314 -11.102) 11.109 10.500 ( 1.366 0.856 0.219) 1.627 10.503 ( 1.906 1.072 -0.056) 2.188 10.619 ( -1.363 -1.975 1.913) 3.069 10.661 ( -1.396 -2.609 -2.371) 3.792 11.986 ( -3.121 -1.859 3.680) 5.171 12.043 ( -3.207 -1.372 -2.559) 4.327 12.097 ( -1.370 0.844 2.175) 2.705 12.128 ( -2.239 1.474 -1.243) 2.955 12.552 ( 2.740 2.532 7.086) 8.009 12.683 ( 3.107 1.924 -5.224) 6.375 12.737 ( 0.456 0.045 7.065) 7.080 12.879 ( 1.705 0.114 -6.641) 6.857 13.992 ( -0.275 -0.014 3.550) 3.560 13.993 ( -1.073 -0.211 8.192) 8.265 14.031 ( 0.459 1.060 -1.001) 1.528 14.133 ( -2.215 -1.108 -6.013) 6.503 14.511 ( 5.385 -0.204 8.518) 10.079 14.555 ( 3.366 -0.818 10.409) 10.970 14.599 ( 4.906 0.486 -1.471) 5.144 14.712 ( 2.036 -2.126 -3.881) 4.871 15.337 ( -6.166 4.034 20.087) 21.396 15.436 ( -7.588 2.029 10.775) 13.334 15.617 ( -4.036 0.505 -13.678) 14.270 15.713 ( 6.004 -0.895 5.157) 7.965 15.872 ( -0.583 1.937 -17.989) 18.103 15.912 ( 3.207 1.269 -14.488) 14.893 16.140 ( -5.034 -7.103 6.402) 10.806 16.299 ( -3.652 -3.576 -8.817) 10.191 19.861 ( 2.223 3.465 3.783) 5.591 19.916 ( 1.688 3.616 -1.928) 4.432 20.149 ( -7.330 -0.784 5.564) 9.236 20.238 ( -6.867 -1.250 -2.851) 7.539 20.342 ( 2.737 -4.204 3.769) 6.275 20.400 ( 1.348 -2.064 -1.329) 2.801 20.498 ( 4.507 -1.154 5.725) 7.377 20.603 ( 1.257 1.228 -4.285) 4.632 20.940 ( -0.668 0.258 3.601) 3.672 21.033 ( 4.027 2.190 -5.498) 7.158 21.053 ( -0.974 -0.728 6.973) 7.079 21.241 ( -0.239 -1.765 -11.144) 11.285 22.059 ( 0.823 0.665 0.314) 1.104 22.065 ( 0.658 1.059 -0.341) 1.293 22.108 ( -0.167 -0.267 0.334) 0.459 22.120 ( -0.328 0.185 -0.851) 0.930 ======================= Grid point 107 (42/45) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 2.289 -0.264 6.888) 7.263 1.477 ( -1.494 -0.412 4.381) 4.647 1.511 ( 3.781 0.501 0.437) 3.839 1.593 ( -2.373 -1.571 -1.501) 3.218 1.603 ( 0.569 -1.578 0.695) 1.816 1.662 ( 0.223 0.306 0.941) 1.015 1.681 ( -4.651 0.418 3.705) 5.961 1.712 ( -1.609 0.657 3.312) 3.740 1.820 ( 5.444 -2.207 1.583) 6.084 1.888 ( 5.401 1.226 -3.716) 6.670 1.948 ( -5.235 -3.489 3.549) 7.224 1.968 ( -0.736 -2.145 -1.051) 2.500 2.019 ( 4.413 -2.077 0.676) 4.924 2.098 ( 5.026 -2.378 -2.390) 6.052 2.169 ( -4.366 -2.012 0.955) 4.902 2.249 ( -4.836 -2.734 -3.993) 6.841 2.507 ( 1.414 -1.582 5.366) 5.771 2.535 ( -1.082 -2.929 4.735) 5.672 2.590 ( 2.413 0.267 -1.164) 2.692 2.615 ( -0.337 -1.321 -3.651) 3.897 2.740 ( 2.963 1.381 4.722) 5.743 2.811 ( -3.285 2.433 5.852) 7.138 2.884 ( 3.919 1.917 -7.806) 8.942 2.949 ( -1.058 1.716 -6.230) 6.548 3.114 ( 2.405 2.341 1.457) 3.659 3.152 ( 1.687 1.538 -2.606) 3.465 3.172 ( -2.503 1.201 0.527) 2.825 3.203 ( -3.003 1.260 -2.497) 4.103 3.436 ( 6.963 -0.601 7.744) 10.431 3.539 ( -1.308 -2.863 5.596) 6.421 3.591 ( 3.232 -2.578 -3.118) 5.179 3.677 ( -1.425 -4.789 -5.693) 7.575 4.061 ( -1.185 3.090 6.356) 7.166 4.146 ( -4.061 2.336 -0.765) 4.747 4.171 ( -5.069 2.692 -1.227) 5.869 4.226 ( -7.572 1.995 -4.083) 8.831 4.571 ( 2.126 1.705 6.460) 7.011 4.602 ( -0.377 1.965 4.734) 5.139 4.636 ( 3.791 2.473 -0.911) 4.618 4.693 ( -2.767 0.480 -2.938) 4.065 4.941 ( 8.249 -1.405 4.576) 9.537 4.952 ( 6.155 -0.522 2.165) 6.545 5.032 ( 2.962 1.283 0.867) 3.342 5.093 ( -1.921 -1.113 -2.623) 3.436 5.248 ( 3.901 4.012 1.534) 5.802 5.275 ( 5.418 4.420 0.011) 6.993 5.353 ( -2.150 2.273 0.802) 3.230 5.372 ( -2.753 3.376 -0.364) 4.371 5.533 ( 5.700 -4.120 3.839) 8.012 5.594 ( 3.579 -5.139 0.572) 6.289 5.672 ( -2.779 -3.527 -0.727) 4.549 5.777 ( -9.376 -6.212 -8.163) 13.897 6.034 ( 5.928 -0.188 2.667) 6.503 6.096 ( 2.130 -1.947 -3.298) 4.382 6.156 ( -4.678 -1.726 0.278) 4.994 6.179 ( -4.353 -1.796 -1.969) 5.104 6.891 ( 0.020 5.307 11.218) 12.410 6.930 ( -3.388 5.962 13.487) 15.130 7.042 ( 2.115 1.081 -1.842) 3.005 7.086 ( -1.639 0.547 3.329) 3.751 7.231 ( 1.241 3.531 1.372) 3.987 7.282 ( -4.033 5.825 0.119) 7.086 7.406 ( 0.781 -0.768 -8.248) 8.321 7.417 ( -0.153 -2.181 -6.458) 6.818 7.561 ( 0.990 -0.722 6.419) 6.535 7.593 ( -2.103 -0.026 6.563) 6.891 7.762 ( 2.690 -1.675 -12.994) 13.375 7.810 ( -1.914 -2.660 -12.898) 13.308 8.655 ( 9.260 -3.010 5.197) 11.037 8.701 ( 6.859 -1.553 0.708) 7.068 8.832 ( -5.749 -3.577 1.696) 6.979 8.837 ( -7.618 -5.619 2.292) 9.740 9.124 ( 1.892 1.120 3.620) 4.235 9.156 ( -1.287 -0.069 1.131) 1.714 9.263 ( 0.939 1.313 -8.777) 8.924 9.298 ( -2.099 2.964 -10.488) 11.099 10.527 ( 2.120 2.564 1.903) 3.833 10.559 ( 2.297 1.439 -0.359) 2.734 10.581 ( -1.628 2.023 0.872) 2.739 10.623 ( -2.603 0.426 -2.388) 3.559 11.966 ( 1.285 -2.024 2.911) 3.772 12.011 ( -0.518 -1.373 -1.020) 1.788 12.033 ( -3.498 -0.582 0.388) 3.567 12.060 ( -3.615 -0.116 -1.697) 3.995 12.633 ( 5.029 0.910 7.782) 9.311 12.714 ( -2.907 0.370 8.061) 8.577 12.781 ( 5.953 0.788 -6.074) 8.541 12.871 ( -2.861 0.446 -6.831) 7.419 13.980 ( -0.185 -0.672 6.747) 6.783 13.984 ( -0.486 -0.617 5.104) 5.164 14.050 ( 1.543 0.517 -2.366) 2.872 14.088 ( -2.311 -0.196 -4.381) 4.957 14.609 ( 3.925 -0.535 11.820) 12.466 14.628 ( 2.471 0.000 7.359) 7.762 14.695 ( 4.699 -0.622 -1.343) 4.927 14.743 ( 0.203 -0.515 -2.744) 2.800 15.239 ( -2.266 2.507 17.755) 18.074 15.289 ( -6.780 2.159 14.929) 16.538 15.591 ( 2.170 -0.164 -18.072) 18.202 15.693 ( -7.116 -0.302 -17.354) 18.759 15.890 ( 6.201 0.405 3.006) 6.903 16.012 ( -4.686 -3.276 6.196) 8.431 16.067 ( 5.923 -0.963 -9.523) 11.256 16.201 ( -6.437 -2.056 -10.138) 12.183 19.922 ( 4.106 2.692 3.670) 6.130 19.973 ( 4.480 2.311 -1.561) 5.277 20.018 ( -6.021 1.263 4.402) 7.564 20.088 ( -7.412 1.345 -2.612) 7.973 20.433 ( 5.775 -3.991 3.933) 8.046 20.462 ( 3.628 -3.523 1.009) 5.157 20.532 ( -1.004 -2.992 2.091) 3.786 20.558 ( -4.768 -1.529 -0.416) 5.024 20.954 ( 2.244 0.923 7.093) 7.497 21.008 ( -2.870 0.285 8.426) 8.906 21.140 ( 5.414 1.464 -11.724) 12.996 21.217 ( -2.546 0.040 -12.567) 12.822 22.075 ( 0.745 0.186 0.895) 1.179 22.079 ( 0.520 0.247 0.723) 0.924 22.104 ( -0.081 0.751 -0.864) 1.148 22.111 ( -0.581 0.811 -1.317) 1.652 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 0.504 13.185) 13.194 1.416 ( 0.000 -1.605 14.034) 14.126 1.581 ( 0.000 3.014 8.335) 8.863 1.621 ( 0.000 -1.148 2.228) 2.507 1.628 ( 0.000 1.482 -7.428) 7.575 1.661 ( 0.000 -0.767 -3.346) 3.433 1.682 ( 0.000 1.140 -0.911) 1.459 1.706 ( 0.000 -2.731 -1.303) 3.026 1.777 ( 0.000 5.913 2.719) 6.508 1.866 ( 0.000 8.267 -5.014) 9.669 1.918 ( 0.000 -7.529 5.204) 9.152 2.031 ( 0.000 -6.104 -6.251) 8.737 2.033 ( 0.000 3.292 -0.486) 3.328 2.085 ( 0.000 2.207 -4.620) 5.120 2.091 ( 0.000 -3.570 2.089) 4.136 2.134 ( 0.000 -3.288 -2.720) 4.267 2.475 ( 0.000 0.082 5.200) 5.201 2.492 ( 0.000 -1.896 5.022) 5.368 2.578 ( 0.000 -0.578 -3.589) 3.635 2.579 ( 0.000 -0.257 -4.163) 4.171 2.780 ( 0.000 2.944 -0.180) 2.950 2.819 ( 0.000 1.098 -3.073) 3.263 2.825 ( 0.000 -1.100 -0.712) 1.310 2.833 ( 0.000 -0.269 -0.823) 0.865 3.165 ( 0.000 -0.990 4.104) 4.221 3.172 ( 0.000 -1.811 6.552) 6.797 3.271 ( 0.000 5.275 -4.443) 6.897 3.326 ( 0.000 4.141 1.719) 4.483 3.354 ( 0.000 -4.351 -10.142) 11.036 3.373 ( 0.000 3.982 -3.475) 5.285 3.426 ( 0.000 -4.554 4.046) 6.092 3.483 ( 0.000 -6.026 -0.170) 6.028 4.350 ( 0.000 2.398 4.356) 4.973 4.362 ( 0.000 2.852 2.446) 3.757 4.390 ( 0.000 -1.012 5.391) 5.485 4.409 ( 0.000 -1.876 3.270) 3.770 4.653 ( 0.000 3.160 5.769) 6.578 4.713 ( 0.000 -3.278 7.764) 8.427 4.737 ( 0.000 8.374 -0.990) 8.433 4.804 ( 0.000 11.470 2.804) 11.808 4.832 ( 0.000 -2.567 -0.881) 2.714 4.886 ( 0.000 6.845 -6.156) 9.206 4.942 ( 0.000 -2.015 2.374) 3.113 4.966 ( 0.000 -1.867 0.960) 2.100 5.258 ( 0.000 5.167 -0.143) 5.169 5.260 ( 0.000 2.554 3.158) 4.062 5.273 ( 0.000 4.398 -2.447) 5.032 5.341 ( 0.000 0.009 -4.023) 4.023 5.487 ( 0.000 9.544 2.881) 9.969 5.610 ( 0.000 7.341 -7.982) 10.844 5.700 ( 0.000 -3.435 4.589) 5.732 5.836 ( 0.000 -1.039 -7.535) 7.606 5.946 ( 0.000 -8.273 3.511) 8.987 6.029 ( 0.000 -3.772 -3.929) 5.447 6.098 ( 0.000 -9.421 1.641) 9.563 6.116 ( 0.000 -6.951 -0.064) 6.951 6.960 ( 0.000 1.537 8.298) 8.439 6.961 ( 0.000 2.793 8.353) 8.808 7.036 ( 0.000 -5.282 2.365) 5.788 7.050 ( 0.000 -5.004 1.863) 5.339 7.195 ( 0.000 4.498 7.222) 8.508 7.246 ( 0.000 -0.518 7.944) 7.961 7.396 ( 0.000 -0.325 -5.169) 5.179 7.399 ( 0.000 -0.913 -10.990) 11.027 7.717 ( 0.000 0.862 0.614) 1.058 7.718 ( 0.000 0.154 -6.561) 6.563 7.747 ( 0.000 5.260 -6.189) 8.123 7.830 ( 0.000 -2.244 -7.728) 8.048 8.553 ( 0.000 9.653 5.685) 11.203 8.661 ( 0.000 9.132 -4.320) 10.102 8.773 ( 0.000 -11.150 4.936) 12.194 8.855 ( 0.000 -9.346 -2.753) 9.744 9.117 ( 0.000 1.451 4.930) 5.139 9.150 ( 0.000 -1.852 1.653) 2.483 9.256 ( 0.000 0.046 -8.290) 8.290 9.268 ( 0.000 -1.519 -9.405) 9.527 10.487 ( 0.000 1.506 1.281) 1.977 10.516 ( 0.000 2.052 -1.663) 2.641 10.542 ( 0.000 -3.991 1.735) 4.351 10.582 ( 0.000 -4.487 -2.369) 5.074 12.052 ( 0.000 0.572 4.372) 4.409 12.066 ( 0.000 -0.790 3.419) 3.509 12.116 ( 0.000 0.434 -2.574) 2.610 12.123 ( 0.000 -0.104 -2.534) 2.536 12.627 ( 0.000 4.622 6.528) 7.998 12.698 ( 0.000 -2.364 6.087) 6.530 12.749 ( 0.000 4.259 -5.013) 6.578 12.818 ( 0.000 -2.517 -5.470) 6.021 14.003 ( 0.000 0.417 4.669) 4.687 14.008 ( 0.000 -0.071 7.094) 7.094 14.064 ( 0.000 2.271 -1.598) 2.777 14.114 ( 0.000 -2.551 -3.632) 4.438 14.459 ( 0.000 0.943 8.581) 8.633 14.489 ( 0.000 -1.903 9.849) 10.031 14.577 ( 0.000 2.193 -3.229) 3.903 14.629 ( 0.000 -2.999 -3.777) 4.823 15.522 ( 0.000 3.793 10.431) 11.099 15.561 ( 0.000 -0.965 7.102) 7.167 15.630 ( 0.000 4.941 9.612) 10.808 15.724 ( 0.000 -3.654 -3.908) 5.350 15.784 ( 0.000 6.468 -6.938) 9.485 15.974 ( 0.000 -11.678 6.144) 13.195 16.067 ( 0.000 7.010 -19.460) 20.684 16.214 ( 0.000 -7.258 -13.620) 15.433 19.943 ( 0.000 6.488 4.597) 7.952 20.018 ( 0.000 7.112 -3.187) 7.794 20.087 ( 0.000 -7.777 4.991) 9.240 20.169 ( 0.000 -7.804 -3.489) 8.548 20.340 ( 0.000 2.427 9.535) 9.839 20.389 ( 0.000 -2.226 8.728) 9.007 20.520 ( 0.000 2.351 -8.502) 8.821 20.550 ( 0.000 -0.308 -7.417) 7.424 20.971 ( 0.000 1.831 4.684) 5.029 21.019 ( 0.000 -2.668 6.446) 6.976 21.071 ( 0.000 4.610 -5.446) 7.135 21.164 ( 0.000 -4.552 -8.268) 9.438 22.071 ( 0.000 1.208 0.631) 1.363 22.088 ( 0.000 1.563 -1.105) 1.914 22.094 ( 0.000 -1.001 0.864) 1.322 22.114 ( 0.000 -0.918 -1.168) 1.485 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.20 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 1.530 0.440 10.856) 10.972 1.452 ( 2.362 -1.366 10.580) 10.926 1.535 ( -2.595 2.637 3.400) 5.024 1.574 ( -1.672 -1.398 2.931) 3.652 1.615 ( -1.676 -0.764 -4.524) 4.885 1.673 ( -0.254 1.000 -4.341) 4.461 1.713 ( 1.752 1.977 4.002) 4.795 1.747 ( 0.757 2.482 5.687) 6.252 1.822 ( 5.675 -1.546 -1.702) 6.123 1.857 ( -4.912 2.302 2.465) 5.959 1.881 ( -1.741 0.246 -3.336) 3.771 1.914 ( -2.449 -5.274 2.492) 6.327 1.973 ( -5.375 0.413 -5.286) 7.550 2.039 ( 0.754 -3.101 -7.572) 8.217 2.177 ( 0.286 -1.484 0.993) 1.808 2.213 ( 3.753 -1.587 -2.432) 4.745 2.479 ( 0.424 -0.032 5.156) 5.173 2.493 ( 0.213 -1.522 4.837) 5.075 2.569 ( -0.085 0.096 -3.172) 3.175 2.586 ( 0.304 -0.884 -4.354) 4.454 2.746 ( -0.577 1.666 3.596) 4.005 2.848 ( 3.188 1.148 -5.168) 6.179 2.854 ( 1.337 -0.129 1.878) 2.309 2.911 ( 5.124 0.488 -2.818) 5.868 3.141 ( -1.309 -0.920 5.290) 5.527 3.172 ( 0.290 1.009 0.640) 1.230 3.243 ( -2.031 2.496 -3.404) 4.685 3.262 ( -3.374 -0.885 -2.430) 4.251 3.381 ( 2.584 4.863 2.499) 6.048 3.438 ( 5.144 0.246 -5.011) 7.185 3.494 ( 0.773 -5.730 1.839) 6.067 3.512 ( 5.450 -4.701 -1.679) 7.390 4.248 ( -8.758 1.930 9.720) 13.225 4.282 ( -5.124 1.641 3.119) 6.219 4.353 ( -6.823 -0.267 -1.593) 7.012 4.409 ( -4.076 0.771 -3.480) 5.415 4.573 ( -3.393 0.627 9.827) 10.415 4.629 ( -1.366 0.793 6.803) 6.983 4.708 ( -1.726 5.012 -1.224) 5.440 4.746 ( -3.034 0.167 -5.847) 6.590 4.896 ( 1.759 6.689 4.776) 8.405 4.916 ( 4.064 5.197 1.877) 6.859 5.011 ( 2.708 1.614 0.209) 3.159 5.042 ( 3.307 -2.686 -1.170) 4.418 5.252 ( 4.973 1.639 3.209) 6.141 5.298 ( 3.051 2.884 -0.974) 4.310 5.348 ( 4.072 2.499 2.380) 5.338 5.400 ( 2.781 3.423 -2.666) 5.153 5.455 ( -0.858 2.299 2.919) 3.813 5.555 ( -4.217 3.398 -3.389) 6.389 5.671 ( -4.244 -5.588 -1.414) 7.158 5.782 ( -7.192 -10.885 -9.820) 16.329 5.963 ( 3.848 4.285 3.805) 6.903 6.026 ( 1.385 0.476 -2.517) 2.911 6.118 ( 1.100 -7.472 0.412) 7.564 6.122 ( 0.184 -5.863 0.134) 5.867 6.980 ( 1.474 2.484 8.772) 9.235 6.991 ( 2.889 3.573 8.446) 9.614 7.031 ( 0.918 -1.279 6.593) 6.779 7.122 ( 4.811 -5.152 0.988) 7.118 7.196 ( 0.458 3.144 9.814) 10.315 7.291 ( 3.963 0.029 2.270) 4.568 7.363 ( -2.344 -1.183 -3.270) 4.194 7.421 ( 0.808 -0.198 -9.731) 9.766 7.642 ( -4.470 -0.830 -0.160) 4.549 7.706 ( -3.458 5.465 -6.988) 9.521 7.735 ( -1.087 0.875 -8.659) 8.771 7.798 ( -2.964 -2.968 -8.878) 9.819 8.566 ( 1.739 6.312 5.761) 8.721 8.656 ( 0.058 5.259 -2.881) 5.997 8.759 ( -1.572 -9.260 4.511) 10.419 8.825 ( -2.903 -6.862 -1.868) 7.682 9.128 ( 0.957 1.677 4.242) 4.661 9.158 ( 0.467 -1.164 3.014) 3.265 9.241 ( 1.158 -0.308 -7.764) 7.856 9.325 ( 2.615 -0.038 -10.801) 11.113 10.519 ( 2.886 0.922 1.618) 3.434 10.537 ( 2.463 2.292 -0.383) 3.386 10.577 ( 2.837 -1.704 0.034) 3.310 10.599 ( 1.512 -3.255 -1.920) 4.070 11.958 ( -4.262 -0.762 3.709) 5.700 12.022 ( -4.322 -0.576 -3.110) 5.355 12.110 ( -1.098 0.346 2.828) 3.053 12.148 ( -2.600 0.535 -1.563) 3.081 12.603 ( 0.094 1.875 5.984) 6.271 12.720 ( 0.965 1.312 -4.899) 5.163 12.733 ( 1.365 -0.312 7.569) 7.698 12.879 ( 2.625 -0.124 -6.254) 6.783 13.986 ( -1.383 -0.234 5.709) 5.879 13.996 ( -1.121 0.143 6.569) 6.665 14.058 ( -0.352 1.414 -2.335) 2.752 14.105 ( -0.912 -1.458 -4.180) 4.520 14.509 ( 4.522 0.001 11.601) 12.451 14.539 ( 5.127 -0.667 6.635) 8.411 14.609 ( 2.727 0.441 -1.511) 3.149 14.674 ( 4.142 -1.300 -3.740) 5.730 15.393 ( -7.882 1.166 8.149) 11.397 15.521 ( -7.407 5.760 16.430) 18.921 15.609 ( -5.072 -1.984 -4.686) 7.185 15.705 ( 3.263 0.005 6.815) 7.556 15.882 ( 6.426 0.579 -11.169) 12.899 15.978 ( -5.028 1.127 -11.939) 13.004 15.989 ( -0.807 -4.067 -1.259) 4.333 16.215 ( -1.073 -3.812 -13.287) 13.864 19.949 ( 0.928 4.658 3.956) 6.181 20.009 ( -0.311 4.968 -2.239) 5.458 20.099 ( -0.672 -3.995 4.422) 5.997 20.172 ( -1.036 -4.513 -2.656) 5.338 20.280 ( -0.348 -1.267 6.755) 6.882 20.396 ( -4.113 0.876 -4.321) 6.030 20.469 ( 3.014 -1.314 7.673) 8.348 20.609 ( -1.173 -0.343 -5.863) 5.989 20.957 ( -0.363 1.105 5.389) 5.513 21.026 ( 0.050 -1.213 7.311) 7.412 21.089 ( 3.021 2.423 -8.105) 8.983 21.198 ( 2.165 -2.098 -9.878) 10.328 22.073 ( 0.234 0.626 1.371) 1.525 22.087 ( -0.112 0.806 0.068) 0.817 22.103 ( 0.817 -0.167 -0.453) 0.949 22.119 ( 0.407 -0.284 -1.872) 1.937 ======================= Grid point 112 (45/45) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 2.055 1.023 6.150) 6.564 1.470 ( -0.608 -0.516 4.699) 4.766 1.520 ( 1.371 0.435 -0.256) 1.461 1.565 ( -1.511 -1.509 -2.024) 2.942 1.587 ( 0.830 0.293 5.335) 5.407 1.669 ( -4.794 0.527 5.025) 6.965 1.683 ( 0.042 0.312 -0.230) 0.390 1.727 ( -0.524 1.723 5.424) 5.715 1.778 ( -0.522 -2.022 1.916) 2.834 1.837 ( -4.264 -5.856 4.355) 8.453 1.910 ( 2.562 0.864 -7.257) 7.744 1.934 ( 0.922 -1.535 -5.254) 5.551 1.978 ( 6.462 -1.121 2.310) 6.954 2.078 ( 2.934 0.445 -4.016) 4.993 2.123 ( -3.988 -2.293 0.044) 4.601 2.198 ( -4.641 -1.607 -4.668) 6.776 2.487 ( 0.432 -0.345 5.792) 5.818 2.495 ( -0.237 -1.153 5.687) 5.807 2.578 ( 0.778 -0.572 -3.128) 3.274 2.588 ( -0.187 -0.861 -3.928) 4.026 2.783 ( 3.772 1.797 5.477) 6.888 2.847 ( -2.178 0.830 4.380) 4.961 2.917 ( 3.578 1.166 -6.776) 7.750 2.966 ( -0.480 0.035 -5.924) 5.944 3.154 ( 2.908 1.422 3.192) 4.546 3.186 ( 0.899 1.064 -0.106) 1.397 3.216 ( -1.370 2.321 -1.937) 3.319 3.219 ( -1.442 0.139 -1.495) 2.082 3.442 ( 3.366 1.258 4.535) 5.786 3.489 ( -0.980 -2.060 3.859) 4.483 3.532 ( 3.987 -1.729 -3.166) 5.377 3.580 ( 0.465 -4.193 -4.629) 6.263 4.117 ( -2.381 1.772 8.255) 8.772 4.178 ( -6.538 0.722 1.920) 6.852 4.221 ( -3.243 1.614 -1.850) 4.068 4.260 ( -6.860 1.002 -4.087) 8.048 4.598 ( 2.640 0.668 6.913) 7.430 4.627 ( -0.258 0.591 6.113) 6.147 4.703 ( 0.654 2.665 -1.590) 3.171 4.717 ( -0.707 1.420 -3.276) 3.640 4.936 ( 3.369 1.659 5.666) 6.797 4.966 ( 1.296 0.945 3.402) 3.761 5.031 ( -0.170 -1.411 -0.641) 1.559 5.056 ( -1.803 -1.942 -1.662) 3.128 5.340 ( 2.557 5.105 3.070) 6.483 5.369 ( 5.029 3.815 1.281) 6.441 5.403 ( -0.670 2.379 2.255) 3.346 5.434 ( 1.864 0.256 1.345) 2.313 5.448 ( -1.912 -2.159 2.149) 3.596 5.493 ( -0.883 -4.025 1.392) 4.349 5.590 ( -1.934 -3.419 -8.572) 9.430 5.636 ( -5.950 -5.975 -9.568) 12.753 6.053 ( 4.273 2.158 1.172) 4.929 6.075 ( 2.696 0.233 -0.522) 2.756 6.113 ( -1.122 -2.279 -0.464) 2.583 6.122 ( -0.934 -3.447 -1.072) 3.729 7.007 ( 1.344 3.518 11.417) 12.022 7.024 ( -0.067 2.788 14.426) 14.693 7.086 ( 4.428 4.563 3.610) 7.312 7.156 ( -2.008 5.145 5.218) 7.598 7.239 ( 3.920 -4.227 5.242) 7.792 7.308 ( -3.142 -4.014 0.556) 5.127 7.369 ( 3.463 0.825 -2.612) 4.416 7.417 ( -1.429 0.881 -7.523) 7.708 7.581 ( -1.078 0.522 -0.860) 1.474 7.618 ( -4.540 3.470 -3.672) 6.792 7.723 ( 0.339 -1.397 -14.661) 14.731 7.746 ( -2.029 -3.418 -13.318) 13.899 8.626 ( 4.268 0.567 5.645) 7.100 8.677 ( 1.660 -0.393 0.612) 1.813 8.714 ( -2.614 -5.358 3.286) 6.807 8.754 ( -4.192 -3.212 -0.450) 5.300 9.147 ( 0.929 1.044 4.133) 4.363 9.160 ( -0.343 -0.019 4.795) 4.807 9.290 ( 3.331 1.027 -9.815) 10.415 9.340 ( -1.222 1.027 -11.311) 11.423 10.578 ( 2.764 1.665 1.699) 3.647 10.590 ( 1.992 1.669 0.694) 2.690 10.618 ( 0.963 1.122 -0.811) 1.686 10.623 ( 0.513 -0.583 -1.350) 1.558 11.931 ( 1.917 -1.102 2.893) 3.641 11.986 ( 0.931 -0.837 -2.937) 3.192 12.022 ( -6.432 -0.401 1.847) 6.704 12.056 ( -5.455 -0.242 -1.889) 5.778 12.651 ( 4.079 0.609 7.496) 8.555 12.721 ( -2.558 0.214 8.385) 8.769 12.795 ( 5.402 0.472 -6.013) 8.097 12.879 ( -2.623 0.240 -6.615) 7.120 13.967 ( -0.349 -0.433 6.441) 6.465 13.974 ( -0.975 -0.314 6.731) 6.809 14.061 ( 0.723 0.452 -3.708) 3.805 14.082 ( -1.324 -0.291 -4.498) 4.698 14.601 ( 4.166 -0.237 12.137) 12.834 14.630 ( 1.695 0.084 5.864) 6.105 14.680 ( 5.393 -0.569 -0.475) 5.444 14.737 ( 0.814 -0.178 -3.115) 3.224 15.280 ( -2.396 1.170 13.298) 13.563 15.345 ( -8.530 2.562 19.188) 21.154 15.576 ( 2.525 -1.158 -12.079) 12.395 15.682 ( -6.520 -0.570 -6.786) 9.428 15.906 ( 2.116 0.866 -4.791) 5.308 15.960 ( -2.172 -1.458 4.398) 5.117 16.044 ( 6.703 -0.902 -11.687) 13.502 16.158 ( -4.756 -1.672 -12.336) 13.326 19.982 ( 2.426 2.527 3.287) 4.804 20.027 ( 2.553 2.433 -1.518) 3.840 20.041 ( -3.772 0.658 3.984) 5.525 20.105 ( -5.039 -0.007 -2.608) 5.674 20.353 ( 6.656 -2.880 4.814) 8.705 20.411 ( 3.756 -1.150 -0.706) 3.991 20.470 ( -2.863 -2.433 3.557) 5.174 20.517 ( -6.644 -1.721 -0.874) 6.919 20.974 ( 1.900 0.766 7.580) 7.852 21.011 ( -1.598 0.001 8.425) 8.575 21.168 ( 4.031 0.997 -11.845) 12.552 21.215 ( -0.707 -0.218 -11.981) 12.004 22.079 ( 0.316 0.142 1.916) 1.947 22.084 ( -0.193 0.189 1.447) 1.472 22.118 ( 0.652 0.474 -1.967) 2.125 22.124 ( 0.056 0.392 -2.461) 2.492 =================== 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 3/27000 10.0 137.458 75.201 149.947 0.000 0.000 0.000 3/27000 20.0 33.429 15.014 41.221 0.000 0.000 0.000 3/27000 30.0 15.857 7.005 19.394 0.000 0.000 0.000 3/27000 40.0 9.806 4.327 11.774 0.000 0.000 0.000 3/27000 50.0 6.932 3.063 8.227 0.000 0.000 0.000 3/27000 60.0 5.306 2.352 6.262 0.000 0.000 0.000 3/27000 70.0 4.281 1.907 5.043 0.000 0.000 0.000 3/27000 80.0 3.584 1.606 4.226 0.000 0.000 0.000 3/27000 90.0 3.083 1.390 3.648 0.000 0.000 0.000 3/27000 100.0 2.707 1.228 3.219 0.000 0.000 0.000 3/27000 110.0 2.415 1.103 2.890 0.000 0.000 0.000 3/27000 120.0 2.182 1.002 2.629 0.000 0.000 0.000 3/27000 130.0 1.992 0.920 2.419 0.000 0.000 0.000 3/27000 140.0 1.834 0.852 2.244 0.000 0.000 0.000 3/27000 150.0 1.701 0.794 2.097 0.000 0.000 0.000 3/27000 160.0 1.587 0.744 1.970 0.000 0.000 0.000 3/27000 170.0 1.489 0.701 1.861 0.000 0.000 0.000 3/27000 180.0 1.403 0.663 1.764 0.000 0.000 0.000 3/27000 190.0 1.327 0.629 1.679 0.000 0.000 0.000 3/27000 200.0 1.259 0.599 1.602 0.000 0.000 0.000 3/27000 210.0 1.199 0.571 1.533 0.000 0.000 0.000 3/27000 220.0 1.145 0.547 1.470 0.000 0.000 0.000 3/27000 230.0 1.095 0.524 1.412 0.000 0.000 0.000 3/27000 240.0 1.050 0.504 1.359 0.000 0.000 0.000 3/27000 250.0 1.009 0.485 1.311 0.000 0.000 0.000 3/27000 260.0 0.971 0.467 1.265 0.000 0.000 0.000 3/27000 270.0 0.936 0.451 1.223 0.000 0.000 0.000 3/27000 280.0 0.903 0.436 1.184 0.000 0.000 0.000 3/27000 290.0 0.873 0.422 1.147 0.000 0.000 0.000 3/27000 300.0 0.845 0.409 1.113 0.000 0.000 0.000 3/27000 310.0 0.819 0.397 1.080 0.000 0.000 0.000 3/27000 320.0 0.794 0.385 1.050 0.000 0.000 0.000 3/27000 330.0 0.771 0.374 1.021 0.000 0.000 0.000 3/27000 340.0 0.749 0.364 0.994 0.000 0.000 0.000 3/27000 350.0 0.728 0.354 0.968 0.000 0.000 0.000 3/27000 360.0 0.709 0.345 0.943 0.000 0.000 0.000 3/27000 370.0 0.690 0.336 0.920 0.000 0.000 0.000 3/27000 380.0 0.673 0.328 0.898 0.000 0.000 0.000 3/27000 390.0 0.656 0.320 0.877 0.000 0.000 0.000 3/27000 400.0 0.640 0.312 0.856 0.000 0.000 0.000 3/27000 410.0 0.625 0.305 0.837 0.000 0.000 0.000 3/27000 420.0 0.611 0.298 0.819 0.000 0.000 0.000 3/27000 430.0 0.597 0.292 0.801 0.000 0.000 0.000 3/27000 440.0 0.584 0.285 0.784 0.000 0.000 0.000 3/27000 450.0 0.572 0.279 0.768 0.000 0.000 0.000 3/27000 460.0 0.560 0.274 0.752 0.000 0.000 0.000 3/27000 470.0 0.548 0.268 0.737 0.000 0.000 0.000 3/27000 480.0 0.537 0.263 0.723 0.000 0.000 0.000 3/27000 490.0 0.527 0.258 0.709 0.000 0.000 0.000 3/27000 500.0 0.516 0.253 0.696 0.000 0.000 0.000 3/27000 510.0 0.507 0.248 0.683 0.000 0.000 0.000 3/27000 520.0 0.497 0.243 0.670 0.000 0.000 0.000 3/27000 530.0 0.488 0.239 0.659 0.000 0.000 0.000 3/27000 540.0 0.479 0.235 0.647 0.000 0.000 0.000 3/27000 550.0 0.471 0.231 0.636 0.000 0.000 0.000 3/27000 560.0 0.463 0.227 0.625 0.000 0.000 0.000 3/27000 570.0 0.455 0.223 0.615 0.000 0.000 0.000 3/27000 580.0 0.447 0.219 0.605 0.000 0.000 0.000 3/27000 590.0 0.440 0.216 0.595 0.000 0.000 0.000 3/27000 600.0 0.433 0.212 0.585 0.000 0.000 0.000 3/27000 610.0 0.426 0.209 0.576 0.000 0.000 0.000 3/27000 620.0 0.419 0.206 0.567 0.000 0.000 0.000 3/27000 630.0 0.413 0.202 0.559 0.000 0.000 0.000 3/27000 640.0 0.406 0.199 0.550 0.000 0.000 0.000 3/27000 650.0 0.400 0.196 0.542 0.000 0.000 0.000 3/27000 660.0 0.394 0.193 0.534 0.000 0.000 0.000 3/27000 670.0 0.388 0.191 0.527 0.000 0.000 0.000 3/27000 680.0 0.383 0.188 0.519 0.000 0.000 0.000 3/27000 690.0 0.377 0.185 0.512 0.000 0.000 0.000 3/27000 700.0 0.372 0.183 0.505 0.000 0.000 0.000 3/27000 710.0 0.367 0.180 0.498 0.000 0.000 0.000 3/27000 720.0 0.362 0.178 0.491 0.000 0.000 0.000 3/27000 730.0 0.357 0.175 0.485 0.000 0.000 0.000 3/27000 740.0 0.352 0.173 0.478 0.000 0.000 0.000 3/27000 750.0 0.348 0.171 0.472 0.000 0.000 0.000 3/27000 760.0 0.343 0.169 0.466 0.000 0.000 0.000 3/27000 770.0 0.339 0.167 0.460 0.000 0.000 0.000 3/27000 780.0 0.335 0.164 0.455 0.000 0.000 0.000 3/27000 790.0 0.331 0.162 0.449 0.000 0.000 0.000 3/27000 800.0 0.326 0.160 0.444 0.000 0.000 0.000 3/27000 810.0 0.323 0.158 0.438 0.000 0.000 0.000 3/27000 820.0 0.319 0.157 0.433 0.000 0.000 0.000 3/27000 830.0 0.315 0.155 0.428 0.000 0.000 0.000 3/27000 840.0 0.311 0.153 0.423 0.000 0.000 0.000 3/27000 850.0 0.308 0.151 0.418 0.000 0.000 0.000 3/27000 860.0 0.304 0.149 0.413 0.000 0.000 0.000 3/27000 870.0 0.301 0.148 0.409 0.000 0.000 0.000 3/27000 880.0 0.297 0.146 0.404 0.000 0.000 0.000 3/27000 890.0 0.294 0.145 0.400 0.000 0.000 0.000 3/27000 900.0 0.291 0.143 0.395 0.000 0.000 0.000 3/27000 910.0 0.288 0.141 0.391 0.000 0.000 0.000 3/27000 920.0 0.285 0.140 0.387 0.000 0.000 0.000 3/27000 930.0 0.281 0.138 0.383 0.000 0.000 0.000 3/27000 940.0 0.279 0.137 0.379 0.000 0.000 0.000 3/27000 950.0 0.276 0.136 0.375 0.000 0.000 0.000 3/27000 960.0 0.273 0.134 0.371 0.000 0.000 0.000 3/27000 970.0 0.270 0.133 0.367 0.000 0.000 0.000 3/27000 980.0 0.267 0.131 0.364 0.000 0.000 0.000 3/27000 990.0 0.265 0.130 0.360 0.000 0.000 0.000 3/27000 1000.0 0.262 0.129 0.357 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m559.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:54:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|