----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:08:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.827115709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): *1 Rb 0.64024468280120 0.15084401928977 0.63610664307118 85.468 2 Rb 0.14024468280120 0.34915598071023 0.36389335692882 85.468 *3 Rb 0.29726880722151 0.93725326073270 0.03547447419405 85.468 4 Rb 0.70273119277850 0.43725326073270 0.46452552580595 85.468 5 Rb 0.79726880722150 0.56274673926730 0.96452552580595 85.468 6 Rb 0.35975531719880 0.65084401928977 0.86389335692882 85.468 7 Rb 0.64024468280120 0.34915598071023 0.13610664307118 85.468 8 Rb 0.14024468280120 0.15084401928977 0.86389335692882 85.468 9 Rb 0.85975531719880 0.84915598071023 0.13610664307118 85.468 10 Rb 0.29726880722151 0.56274673926730 0.53547447419405 85.468 11 Rb 0.70273119277850 0.06274673926730 0.96452552580595 85.468 12 Rb 0.35975531719880 0.84915598071023 0.36389335692882 85.468 13 Rb 0.20273119277849 0.06274673926730 0.53547447419405 85.468 14 Rb 0.20273119277849 0.43725326073270 0.03547447419405 85.468 15 Rb 0.79726880722150 0.93725326073270 0.46452552580595 85.468 16 Rb 0.85975531719880 0.65084401928977 0.63610664307118 85.468 *17 Na 0.03391502526770 0.74845610362165 0.90655812137760 22.990 18 Na 0.96608497473230 0.25154389637835 0.09344187862240 22.990 *19 Na 0.90842621223035 0.95098954517742 0.74590601680659 22.990 20 Na 0.03391502526770 0.75154389637835 0.40655812137760 22.990 21 Na 0.90842621223035 0.54901045482258 0.24590601680659 22.990 22 Na 0.59157378776965 0.04901045482258 0.24590601680659 22.990 23 Na 0.40842621223035 0.54901045482258 0.25409398319341 22.990 24 Na 0.09157378776965 0.04901045482258 0.25409398319341 22.990 25 Na 0.53391502526770 0.74845610362165 0.59344187862240 22.990 26 Na 0.09157378776965 0.45098954517742 0.75409398319341 22.990 27 Na 0.46608497473230 0.24845610362165 0.90655812137760 22.990 28 Na 0.46608497473230 0.25154389637835 0.40655812137760 22.990 29 Na 0.53391502526770 0.75154389637835 0.09344187862240 22.990 30 Na 0.59157378776965 0.45098954517742 0.74590601680659 22.990 31 Na 0.96608497473230 0.24845610362165 0.59344187862240 22.990 32 Na 0.40842621223035 0.95098954517742 0.75409398319341 22.990 *33 Si 0.15818784124350 0.80442990226473 0.68223820248540 28.085 34 Si 0.34181215875650 0.30442990226473 0.68223820248540 28.085 35 Si 0.15818784124350 0.69557009773527 0.18223820248540 28.085 36 Si 0.65818784124350 0.69557009773527 0.31776179751460 28.085 37 Si 0.65818784124350 0.80442990226473 0.81776179751460 28.085 38 Si 0.34181215875650 0.19557009773527 0.18223820248540 28.085 39 Si 0.84181215875650 0.30442990226473 0.81776179751460 28.085 40 Si 0.84181215875650 0.19557009773527 0.31776179751460 28.085 *41 O 0.84081919910801 0.10566365970929 0.19675889135919 15.999 *42 O 0.87821338205078 0.16227082437335 0.77384049852174 15.999 *43 O 0.46103514133273 0.14726399755470 0.08802266618928 15.999 44 O 0.15918080089199 0.60566365970929 0.30324110864081 15.999 *45 O 0.18902551338942 0.31018623208563 0.61915945064716 15.999 46 O 0.03896485866727 0.85273600244530 0.58802266618928 15.999 47 O 0.31097448661059 0.68981376791437 0.11915945064716 15.999 48 O 0.68902551338941 0.31018623208563 0.88084054935284 15.999 49 O 0.96103514133273 0.35273600244530 0.91197733381072 15.999 50 O 0.37821338205078 0.33772917562665 0.22615950147826 15.999 51 O 0.68902551338941 0.18981376791437 0.38084054935284 15.999 52 O 0.81097448661059 0.81018623208563 0.88084054935284 15.999 53 O 0.46103514133273 0.35273600244530 0.58802266618928 15.999 54 O 0.96103514133273 0.14726399755470 0.41197733381072 15.999 55 O 0.84081919910801 0.39433634029071 0.69675889135919 15.999 56 O 0.53896485866727 0.85273600244530 0.91197733381072 15.999 57 O 0.65918080089199 0.60566365970929 0.19675889135919 15.999 58 O 0.37821338205078 0.16227082437335 0.72615950147826 15.999 59 O 0.15918080089199 0.89433634029071 0.80324110864081 15.999 60 O 0.65918080089199 0.89433634029071 0.69675889135919 15.999 61 O 0.87821338205078 0.33772917562665 0.27384049852174 15.999 62 O 0.31097448661059 0.81018623208563 0.61915945064716 15.999 63 O 0.34081919910801 0.39433634029071 0.80324110864081 15.999 64 O 0.62178661794922 0.66227082437335 0.77384049852174 15.999 65 O 0.12178661794922 0.83772917562665 0.22615950147826 15.999 66 O 0.18902551338942 0.18981376791437 0.11915945064716 15.999 67 O 0.34081919910801 0.10566365970929 0.30324110864081 15.999 68 O 0.53896485866727 0.64726399755470 0.41197733381072 15.999 69 O 0.03896485866727 0.64726399755470 0.08802266618928 15.999 70 O 0.81097448661059 0.68981376791437 0.38084054935284 15.999 71 O 0.62178661794922 0.83772917562665 0.27384049852174 15.999 72 O 0.12178661794922 0.66227082437335 0.72615950147826 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.827115709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): *1 Rb 0.64024468280120 0.15084401928977 0.63610664307118 85.468 > 1 2 Rb 0.14024468280120 0.34915598071023 0.36389335692882 85.468 > 2 *3 Rb 0.29726880722151 0.93725326073270 0.03547447419405 85.468 > 3 4 Rb 0.70273119277850 0.43725326073270 0.46452552580595 85.468 > 4 5 Rb 0.79726880722150 0.56274673926730 0.96452552580595 85.468 > 5 6 Rb 0.35975531719880 0.65084401928977 0.86389335692882 85.468 > 6 7 Rb 0.64024468280120 0.34915598071023 0.13610664307118 85.468 > 7 8 Rb 0.14024468280120 0.15084401928977 0.86389335692882 85.468 > 8 9 Rb 0.85975531719880 0.84915598071023 0.13610664307118 85.468 > 9 10 Rb 0.29726880722151 0.56274673926730 0.53547447419405 85.468 > 10 11 Rb 0.70273119277850 0.06274673926730 0.96452552580595 85.468 > 11 12 Rb 0.35975531719880 0.84915598071023 0.36389335692882 85.468 > 12 13 Rb 0.20273119277849 0.06274673926730 0.53547447419405 85.468 > 13 14 Rb 0.20273119277849 0.43725326073270 0.03547447419405 85.468 > 14 15 Rb 0.79726880722150 0.93725326073270 0.46452552580595 85.468 > 15 16 Rb 0.85975531719880 0.65084401928977 0.63610664307118 85.468 > 16 *17 Na 0.03391502526770 0.74845610362165 0.90655812137760 22.990 > 17 18 Na 0.96608497473230 0.25154389637835 0.09344187862240 22.990 > 18 *19 Na 0.90842621223035 0.95098954517742 0.74590601680659 22.990 > 19 20 Na 0.03391502526770 0.75154389637835 0.40655812137760 22.990 > 20 21 Na 0.90842621223035 0.54901045482258 0.24590601680659 22.990 > 21 22 Na 0.59157378776965 0.04901045482258 0.24590601680659 22.990 > 22 23 Na 0.40842621223035 0.54901045482258 0.25409398319341 22.990 > 23 24 Na 0.09157378776965 0.04901045482258 0.25409398319341 22.990 > 24 25 Na 0.53391502526770 0.74845610362165 0.59344187862240 22.990 > 25 26 Na 0.09157378776965 0.45098954517742 0.75409398319341 22.990 > 26 27 Na 0.46608497473230 0.24845610362165 0.90655812137760 22.990 > 27 28 Na 0.46608497473230 0.25154389637835 0.40655812137760 22.990 > 28 29 Na 0.53391502526770 0.75154389637835 0.09344187862240 22.990 > 29 30 Na 0.59157378776965 0.45098954517742 0.74590601680659 22.990 > 30 31 Na 0.96608497473230 0.24845610362165 0.59344187862240 22.990 > 31 32 Na 0.40842621223035 0.95098954517742 0.75409398319341 22.990 > 32 *33 Si 0.15818784124350 0.80442990226473 0.68223820248540 28.085 > 33 34 Si 0.34181215875650 0.30442990226473 0.68223820248540 28.085 > 34 35 Si 0.15818784124350 0.69557009773527 0.18223820248540 28.085 > 35 36 Si 0.65818784124350 0.69557009773527 0.31776179751460 28.085 > 36 37 Si 0.65818784124350 0.80442990226473 0.81776179751460 28.085 > 37 38 Si 0.34181215875650 0.19557009773527 0.18223820248540 28.085 > 38 39 Si 0.84181215875650 0.30442990226473 0.81776179751460 28.085 > 39 40 Si 0.84181215875650 0.19557009773527 0.31776179751460 28.085 > 40 *41 O 0.84081919910801 0.10566365970929 0.19675889135919 15.999 > 41 *42 O 0.87821338205078 0.16227082437335 0.77384049852174 15.999 > 42 *43 O 0.46103514133273 0.14726399755470 0.08802266618928 15.999 > 43 44 O 0.15918080089199 0.60566365970929 0.30324110864081 15.999 > 44 *45 O 0.18902551338942 0.31018623208563 0.61915945064716 15.999 > 45 46 O 0.03896485866727 0.85273600244530 0.58802266618928 15.999 > 46 47 O 0.31097448661059 0.68981376791437 0.11915945064716 15.999 > 47 48 O 0.68902551338941 0.31018623208563 0.88084054935284 15.999 > 48 49 O 0.96103514133273 0.35273600244530 0.91197733381072 15.999 > 49 50 O 0.37821338205078 0.33772917562665 0.22615950147826 15.999 > 50 51 O 0.68902551338941 0.18981376791437 0.38084054935284 15.999 > 51 52 O 0.81097448661059 0.81018623208563 0.88084054935284 15.999 > 52 53 O 0.46103514133273 0.35273600244530 0.58802266618928 15.999 > 53 54 O 0.96103514133273 0.14726399755470 0.41197733381072 15.999 > 54 55 O 0.84081919910801 0.39433634029071 0.69675889135919 15.999 > 55 56 O 0.53896485866727 0.85273600244530 0.91197733381072 15.999 > 56 57 O 0.65918080089199 0.60566365970929 0.19675889135919 15.999 > 57 58 O 0.37821338205078 0.16227082437335 0.72615950147826 15.999 > 58 59 O 0.15918080089199 0.89433634029071 0.80324110864081 15.999 > 59 60 O 0.65918080089199 0.89433634029071 0.69675889135919 15.999 > 60 61 O 0.87821338205078 0.33772917562665 0.27384049852174 15.999 > 61 62 O 0.31097448661059 0.81018623208563 0.61915945064716 15.999 > 62 63 O 0.34081919910801 0.39433634029071 0.80324110864081 15.999 > 63 64 O 0.62178661794922 0.66227082437335 0.77384049852174 15.999 > 64 65 O 0.12178661794922 0.83772917562665 0.22615950147826 15.999 > 65 66 O 0.18902551338942 0.18981376791437 0.11915945064716 15.999 > 66 67 O 0.34081919910801 0.10566365970929 0.30324110864081 15.999 > 67 68 O 0.53896485866727 0.64726399755470 0.41197733381072 15.999 > 68 69 O 0.03896485866727 0.64726399755470 0.08802266618928 15.999 > 69 70 O 0.81097448661059 0.68981376791437 0.38084054935284 15.999 > 70 71 O 0.62178661794922 0.83772917562665 0.27384049852174 15.999 > 71 72 O 0.12178661794922 0.66227082437335 0.72615950147826 15.999 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.654231419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): *1 Rb 0.32012234140060 0.15084401928977 0.63610664307118 85.468 > 1 2 Rb 0.82012234140060 0.15084401928977 0.63610664307118 85.468 > 1 3 Rb 0.07012234140060 0.34915598071023 0.36389335692882 85.468 > 2 4 Rb 0.57012234140060 0.34915598071023 0.36389335692882 85.468 > 2 *5 Rb 0.14863440361075 0.93725326073270 0.03547447419405 85.468 > 3 6 Rb 0.64863440361075 0.93725326073270 0.03547447419405 85.468 > 3 7 Rb 0.35136559638925 0.43725326073270 0.46452552580595 85.468 > 4 8 Rb 0.85136559638925 0.43725326073270 0.46452552580595 85.468 > 4 9 Rb 0.39863440361075 0.56274673926730 0.96452552580595 85.468 > 5 10 Rb 0.89863440361075 0.56274673926730 0.96452552580595 85.468 > 5 11 Rb 0.17987765859940 0.65084401928977 0.86389335692882 85.468 > 6 12 Rb 0.67987765859940 0.65084401928977 0.86389335692882 85.468 > 6 13 Rb 0.32012234140060 0.34915598071023 0.13610664307118 85.468 > 7 14 Rb 0.82012234140060 0.34915598071023 0.13610664307118 85.468 > 7 15 Rb 0.07012234140060 0.15084401928977 0.86389335692882 85.468 > 8 16 Rb 0.57012234140060 0.15084401928977 0.86389335692882 85.468 > 8 17 Rb 0.42987765859940 0.84915598071023 0.13610664307118 85.468 > 9 18 Rb 0.92987765859940 0.84915598071023 0.13610664307118 85.468 > 9 19 Rb 0.14863440361075 0.56274673926730 0.53547447419405 85.468 > 10 20 Rb 0.64863440361075 0.56274673926730 0.53547447419405 85.468 > 10 21 Rb 0.35136559638925 0.06274673926730 0.96452552580595 85.468 > 11 22 Rb 0.85136559638925 0.06274673926730 0.96452552580595 85.468 > 11 23 Rb 0.17987765859940 0.84915598071023 0.36389335692882 85.468 > 12 24 Rb 0.67987765859940 0.84915598071023 0.36389335692882 85.468 > 12 25 Rb 0.10136559638925 0.06274673926730 0.53547447419405 85.468 > 13 26 Rb 0.60136559638925 0.06274673926730 0.53547447419405 85.468 > 13 27 Rb 0.10136559638925 0.43725326073270 0.03547447419405 85.468 > 14 28 Rb 0.60136559638925 0.43725326073270 0.03547447419405 85.468 > 14 29 Rb 0.39863440361075 0.93725326073270 0.46452552580595 85.468 > 15 30 Rb 0.89863440361075 0.93725326073270 0.46452552580595 85.468 > 15 31 Rb 0.42987765859940 0.65084401928977 0.63610664307118 85.468 > 16 32 Rb 0.92987765859940 0.65084401928977 0.63610664307118 85.468 > 16 *33 Na 0.01695751263385 0.74845610362165 0.90655812137760 22.990 > 17 34 Na 0.51695751263385 0.74845610362165 0.90655812137760 22.990 > 17 35 Na 0.48304248736615 0.25154389637835 0.09344187862240 22.990 > 18 36 Na 0.98304248736615 0.25154389637835 0.09344187862240 22.990 > 18 *37 Na 0.45421310611517 0.95098954517742 0.74590601680659 22.990 > 19 38 Na 0.95421310611517 0.95098954517742 0.74590601680659 22.990 > 19 39 Na 0.01695751263385 0.75154389637835 0.40655812137760 22.990 > 20 40 Na 0.51695751263385 0.75154389637835 0.40655812137760 22.990 > 20 41 Na 0.45421310611517 0.54901045482258 0.24590601680659 22.990 > 21 42 Na 0.95421310611517 0.54901045482258 0.24590601680659 22.990 > 21 43 Na 0.29578689388483 0.04901045482258 0.24590601680659 22.990 > 22 44 Na 0.79578689388483 0.04901045482258 0.24590601680659 22.990 > 22 45 Na 0.20421310611517 0.54901045482258 0.25409398319341 22.990 > 23 46 Na 0.70421310611517 0.54901045482258 0.25409398319341 22.990 > 23 47 Na 0.04578689388483 0.04901045482258 0.25409398319341 22.990 > 24 48 Na 0.54578689388483 0.04901045482258 0.25409398319341 22.990 > 24 49 Na 0.26695751263385 0.74845610362165 0.59344187862240 22.990 > 25 50 Na 0.76695751263385 0.74845610362165 0.59344187862240 22.990 > 25 51 Na 0.04578689388483 0.45098954517742 0.75409398319341 22.990 > 26 52 Na 0.54578689388483 0.45098954517742 0.75409398319341 22.990 > 26 53 Na 0.23304248736615 0.24845610362165 0.90655812137760 22.990 > 27 54 Na 0.73304248736615 0.24845610362165 0.90655812137760 22.990 > 27 55 Na 0.23304248736615 0.25154389637835 0.40655812137760 22.990 > 28 56 Na 0.73304248736615 0.25154389637835 0.40655812137760 22.990 > 28 57 Na 0.26695751263385 0.75154389637835 0.09344187862240 22.990 > 29 58 Na 0.76695751263385 0.75154389637835 0.09344187862240 22.990 > 29 59 Na 0.29578689388483 0.45098954517742 0.74590601680659 22.990 > 30 60 Na 0.79578689388483 0.45098954517742 0.74590601680659 22.990 > 30 61 Na 0.48304248736615 0.24845610362165 0.59344187862240 22.990 > 31 62 Na 0.98304248736615 0.24845610362165 0.59344187862240 22.990 > 31 63 Na 0.20421310611517 0.95098954517742 0.75409398319341 22.990 > 32 64 Na 0.70421310611517 0.95098954517742 0.75409398319341 22.990 > 32 *65 Si 0.07909392062175 0.80442990226473 0.68223820248540 28.085 > 33 66 Si 0.57909392062175 0.80442990226473 0.68223820248540 28.085 > 33 67 Si 0.17090607937825 0.30442990226473 0.68223820248540 28.085 > 34 68 Si 0.67090607937825 0.30442990226473 0.68223820248540 28.085 > 34 69 Si 0.07909392062175 0.69557009773527 0.18223820248540 28.085 > 35 70 Si 0.57909392062175 0.69557009773527 0.18223820248540 28.085 > 35 71 Si 0.32909392062175 0.69557009773527 0.31776179751460 28.085 > 36 72 Si 0.82909392062175 0.69557009773527 0.31776179751460 28.085 > 36 73 Si 0.32909392062175 0.80442990226473 0.81776179751460 28.085 > 37 74 Si 0.82909392062175 0.80442990226473 0.81776179751460 28.085 > 37 75 Si 0.17090607937825 0.19557009773527 0.18223820248540 28.085 > 38 76 Si 0.67090607937825 0.19557009773527 0.18223820248540 28.085 > 38 77 Si 0.42090607937825 0.30442990226473 0.81776179751460 28.085 > 39 78 Si 0.92090607937825 0.30442990226473 0.81776179751460 28.085 > 39 79 Si 0.42090607937825 0.19557009773527 0.31776179751460 28.085 > 40 80 Si 0.92090607937825 0.19557009773527 0.31776179751460 28.085 > 40 *81 O 0.42040959955401 0.10566365970929 0.19675889135919 15.999 > 41 82 O 0.92040959955401 0.10566365970929 0.19675889135919 15.999 > 41 *83 O 0.43910669102539 0.16227082437335 0.77384049852174 15.999 > 42 84 O 0.93910669102539 0.16227082437335 0.77384049852174 15.999 > 42 *85 O 0.23051757066637 0.14726399755470 0.08802266618928 15.999 > 43 86 O 0.73051757066637 0.14726399755470 0.08802266618928 15.999 > 43 87 O 0.07959040044599 0.60566365970929 0.30324110864081 15.999 > 44 88 O 0.57959040044599 0.60566365970929 0.30324110864081 15.999 > 44 *89 O 0.09451275669471 0.31018623208563 0.61915945064716 15.999 > 45 90 O 0.59451275669471 0.31018623208563 0.61915945064716 15.999 > 45 91 O 0.01948242933363 0.85273600244530 0.58802266618928 15.999 > 46 92 O 0.51948242933363 0.85273600244530 0.58802266618928 15.999 > 46 93 O 0.15548724330529 0.68981376791437 0.11915945064716 15.999 > 47 94 O 0.65548724330529 0.68981376791437 0.11915945064716 15.999 > 47 95 O 0.34451275669471 0.31018623208563 0.88084054935284 15.999 > 48 96 O 0.84451275669471 0.31018623208563 0.88084054935284 15.999 > 48 97 O 0.48051757066637 0.35273600244530 0.91197733381072 15.999 > 49 98 O 0.98051757066637 0.35273600244530 0.91197733381072 15.999 > 49 99 O 0.18910669102539 0.33772917562665 0.22615950147826 15.999 > 50 100 O 0.68910669102539 0.33772917562665 0.22615950147826 15.999 > 50 101 O 0.34451275669471 0.18981376791437 0.38084054935284 15.999 > 51 102 O 0.84451275669471 0.18981376791437 0.38084054935284 15.999 > 51 103 O 0.40548724330529 0.81018623208563 0.88084054935284 15.999 > 52 104 O 0.90548724330529 0.81018623208563 0.88084054935284 15.999 > 52 105 O 0.23051757066637 0.35273600244530 0.58802266618928 15.999 > 53 106 O 0.73051757066637 0.35273600244530 0.58802266618928 15.999 > 53 107 O 0.48051757066637 0.14726399755470 0.41197733381072 15.999 > 54 108 O 0.98051757066637 0.14726399755470 0.41197733381072 15.999 > 54 109 O 0.42040959955401 0.39433634029071 0.69675889135919 15.999 > 55 110 O 0.92040959955401 0.39433634029071 0.69675889135919 15.999 > 55 111 O 0.26948242933363 0.85273600244530 0.91197733381072 15.999 > 56 112 O 0.76948242933363 0.85273600244530 0.91197733381072 15.999 > 56 113 O 0.32959040044599 0.60566365970929 0.19675889135919 15.999 > 57 114 O 0.82959040044599 0.60566365970929 0.19675889135919 15.999 > 57 115 O 0.18910669102539 0.16227082437335 0.72615950147826 15.999 > 58 116 O 0.68910669102539 0.16227082437335 0.72615950147826 15.999 > 58 117 O 0.07959040044599 0.89433634029071 0.80324110864081 15.999 > 59 118 O 0.57959040044599 0.89433634029071 0.80324110864081 15.999 > 59 119 O 0.32959040044599 0.89433634029071 0.69675889135919 15.999 > 60 120 O 0.82959040044599 0.89433634029071 0.69675889135919 15.999 > 60 121 O 0.43910669102539 0.33772917562665 0.27384049852174 15.999 > 61 122 O 0.93910669102539 0.33772917562665 0.27384049852174 15.999 > 61 123 O 0.15548724330529 0.81018623208563 0.61915945064716 15.999 > 62 124 O 0.65548724330529 0.81018623208563 0.61915945064716 15.999 > 62 125 O 0.17040959955401 0.39433634029071 0.80324110864081 15.999 > 63 126 O 0.67040959955401 0.39433634029071 0.80324110864081 15.999 > 63 127 O 0.31089330897461 0.66227082437335 0.77384049852174 15.999 > 64 128 O 0.81089330897461 0.66227082437335 0.77384049852174 15.999 > 64 129 O 0.06089330897461 0.83772917562665 0.22615950147826 15.999 > 65 130 O 0.56089330897461 0.83772917562665 0.22615950147826 15.999 > 65 131 O 0.09451275669471 0.18981376791437 0.11915945064716 15.999 > 66 132 O 0.59451275669471 0.18981376791437 0.11915945064716 15.999 > 66 133 O 0.17040959955401 0.10566365970929 0.30324110864081 15.999 > 67 134 O 0.67040959955401 0.10566365970929 0.30324110864081 15.999 > 67 135 O 0.26948242933363 0.64726399755470 0.41197733381072 15.999 > 68 136 O 0.76948242933363 0.64726399755470 0.41197733381072 15.999 > 68 137 O 0.01948242933363 0.64726399755470 0.08802266618928 15.999 > 69 138 O 0.51948242933363 0.64726399755470 0.08802266618928 15.999 > 69 139 O 0.40548724330529 0.68981376791437 0.38084054935284 15.999 > 70 140 O 0.90548724330529 0.68981376791437 0.38084054935284 15.999 > 70 141 O 0.31089330897461 0.83772917562665 0.27384049852174 15.999 > 71 142 O 0.81089330897461 0.83772917562665 0.27384049852174 15.999 > 71 143 O 0.06089330897461 0.66227082437335 0.72615950147826 15.999 > 72 144 O 0.56089330897461 0.66227082437335 0.72615950147826 15.999 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6738262 0.0000000 0.0000000 0.0000000 2.6988803 0.0000000 0.0000000 0.0000000 2.6827876 -------------------------- Born effective charges -------------------------- 1 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 2 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 3 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 4 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 5 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 6 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 7 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 8 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 9 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 10 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 11 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 12 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 13 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 14 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 15 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 16 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 17 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 18 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 19 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 20 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 21 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 22 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 23 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 24 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 25 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 26 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 27 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 28 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 29 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 30 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 31 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 32 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 33 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 34 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 35 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 36 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 37 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 38 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 39 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 40 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 41 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 42 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 43 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 44 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 45 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 46 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 47 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 48 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 49 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 50 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 51 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 52 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 53 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 54 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 55 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 56 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 57 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 58 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 59 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 60 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 61 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 62 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 63 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 64 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 65 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 66 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 67 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 68 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 69 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 70 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 71 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 72 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 281 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 281), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 11), data: (500, 28) @ (28, 11) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 1120 - Time: 3.874 Solver_block: 200 / 1120 - Time: 4.528 Solver_block: 300 / 1120 - Time: 4.959 Solver_block: 400 / 1120 - Time: 4.064 Solver_block: 500 / 1120 - Time: 4.526 Solver_block: 600 / 1120 - Time: 4.664 Solver_block: 700 / 1120 - Time: 4.627 Solver_block: 800 / 1120 - Time: 4.478 Solver_block: 900 / 1120 - Time: 3.515 Solver_block: 1000 / 1120 - Time: 3.490 Solver_block: 1100 / 1120 - Time: 4.562 Solver_block: 1120 / 1120 - Time: 1.146 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 50.192 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 281 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 281), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 31), data: (1296, 49) @ (49, 31) |-- (296, 282), data: True |-- (500, 483), data: False |-- (500, 11), data: (500, 28) @ (28, 11) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:11:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:11:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.827115709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): 1 Rb 0.64024468280120 0.15084401928977 0.63610664307118 85.468 2 Rb 0.14024468280120 0.34915598071023 0.36389335692882 85.468 3 Rb 0.29726880722151 0.93725326073270 0.03547447419405 85.468 4 Rb 0.70273119277850 0.43725326073270 0.46452552580595 85.468 5 Rb 0.79726880722150 0.56274673926730 0.96452552580595 85.468 6 Rb 0.35975531719880 0.65084401928977 0.86389335692882 85.468 7 Rb 0.64024468280120 0.34915598071023 0.13610664307118 85.468 8 Rb 0.14024468280120 0.15084401928977 0.86389335692882 85.468 9 Rb 0.85975531719880 0.84915598071023 0.13610664307118 85.468 10 Rb 0.29726880722151 0.56274673926730 0.53547447419405 85.468 11 Rb 0.70273119277850 0.06274673926730 0.96452552580595 85.468 12 Rb 0.35975531719880 0.84915598071023 0.36389335692882 85.468 13 Rb 0.20273119277849 0.06274673926730 0.53547447419405 85.468 14 Rb 0.20273119277849 0.43725326073270 0.03547447419405 85.468 15 Rb 0.79726880722150 0.93725326073270 0.46452552580595 85.468 16 Rb 0.85975531719880 0.65084401928977 0.63610664307118 85.468 17 Na 0.03391502526770 0.74845610362165 0.90655812137760 22.990 18 Na 0.96608497473230 0.25154389637835 0.09344187862240 22.990 19 Na 0.90842621223035 0.95098954517742 0.74590601680659 22.990 20 Na 0.03391502526770 0.75154389637835 0.40655812137760 22.990 21 Na 0.90842621223035 0.54901045482258 0.24590601680659 22.990 22 Na 0.59157378776965 0.04901045482258 0.24590601680659 22.990 23 Na 0.40842621223035 0.54901045482258 0.25409398319341 22.990 24 Na 0.09157378776965 0.04901045482258 0.25409398319341 22.990 25 Na 0.53391502526770 0.74845610362165 0.59344187862240 22.990 26 Na 0.09157378776965 0.45098954517742 0.75409398319341 22.990 27 Na 0.46608497473230 0.24845610362165 0.90655812137760 22.990 28 Na 0.46608497473230 0.25154389637835 0.40655812137760 22.990 29 Na 0.53391502526770 0.75154389637835 0.09344187862240 22.990 30 Na 0.59157378776965 0.45098954517742 0.74590601680659 22.990 31 Na 0.96608497473230 0.24845610362165 0.59344187862240 22.990 32 Na 0.40842621223035 0.95098954517742 0.75409398319341 22.990 33 Si 0.15818784124350 0.80442990226473 0.68223820248540 28.085 34 Si 0.34181215875650 0.30442990226473 0.68223820248540 28.085 35 Si 0.15818784124350 0.69557009773527 0.18223820248540 28.085 36 Si 0.65818784124350 0.69557009773527 0.31776179751460 28.085 37 Si 0.65818784124350 0.80442990226473 0.81776179751460 28.085 38 Si 0.34181215875650 0.19557009773527 0.18223820248540 28.085 39 Si 0.84181215875650 0.30442990226473 0.81776179751460 28.085 40 Si 0.84181215875650 0.19557009773527 0.31776179751460 28.085 41 O 0.84081919910801 0.10566365970929 0.19675889135919 15.999 42 O 0.87821338205078 0.16227082437335 0.77384049852174 15.999 43 O 0.46103514133273 0.14726399755470 0.08802266618928 15.999 44 O 0.15918080089199 0.60566365970929 0.30324110864081 15.999 45 O 0.18902551338942 0.31018623208563 0.61915945064716 15.999 46 O 0.03896485866727 0.85273600244530 0.58802266618928 15.999 47 O 0.31097448661059 0.68981376791437 0.11915945064716 15.999 48 O 0.68902551338941 0.31018623208563 0.88084054935284 15.999 49 O 0.96103514133273 0.35273600244530 0.91197733381072 15.999 50 O 0.37821338205078 0.33772917562665 0.22615950147826 15.999 51 O 0.68902551338941 0.18981376791437 0.38084054935284 15.999 52 O 0.81097448661059 0.81018623208563 0.88084054935284 15.999 53 O 0.46103514133273 0.35273600244530 0.58802266618928 15.999 54 O 0.96103514133273 0.14726399755470 0.41197733381072 15.999 55 O 0.84081919910801 0.39433634029071 0.69675889135919 15.999 56 O 0.53896485866727 0.85273600244530 0.91197733381072 15.999 57 O 0.65918080089199 0.60566365970929 0.19675889135919 15.999 58 O 0.37821338205078 0.16227082437335 0.72615950147826 15.999 59 O 0.15918080089199 0.89433634029071 0.80324110864081 15.999 60 O 0.65918080089199 0.89433634029071 0.69675889135919 15.999 61 O 0.87821338205078 0.33772917562665 0.27384049852174 15.999 62 O 0.31097448661059 0.81018623208563 0.61915945064716 15.999 63 O 0.34081919910801 0.39433634029071 0.80324110864081 15.999 64 O 0.62178661794922 0.66227082437335 0.77384049852174 15.999 65 O 0.12178661794922 0.83772917562665 0.22615950147826 15.999 66 O 0.18902551338942 0.18981376791437 0.11915945064716 15.999 67 O 0.34081919910801 0.10566365970929 0.30324110864081 15.999 68 O 0.53896485866727 0.64726399755470 0.41197733381072 15.999 69 O 0.03896485866727 0.64726399755470 0.08802266618928 15.999 70 O 0.81097448661059 0.68981376791437 0.38084054935284 15.999 71 O 0.62178661794922 0.83772917562665 0.27384049852174 15.999 72 O 0.12178661794922 0.66227082437335 0.72615950147826 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.654231419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): 1 Rb 0.32012234140060 0.15084401928977 0.63610664307118 85.468 > 1 2 Rb 0.82012234140060 0.15084401928977 0.63610664307118 85.468 > 1 3 Rb 0.07012234140060 0.34915598071023 0.36389335692882 85.468 > 3 4 Rb 0.57012234140060 0.34915598071023 0.36389335692882 85.468 > 3 5 Rb 0.14863440361075 0.93725326073270 0.03547447419405 85.468 > 5 6 Rb 0.64863440361075 0.93725326073270 0.03547447419405 85.468 > 5 7 Rb 0.35136559638925 0.43725326073270 0.46452552580595 85.468 > 7 8 Rb 0.85136559638925 0.43725326073270 0.46452552580595 85.468 > 7 9 Rb 0.39863440361075 0.56274673926730 0.96452552580595 85.468 > 9 10 Rb 0.89863440361075 0.56274673926730 0.96452552580595 85.468 > 9 11 Rb 0.17987765859940 0.65084401928977 0.86389335692882 85.468 > 11 12 Rb 0.67987765859940 0.65084401928977 0.86389335692882 85.468 > 11 13 Rb 0.32012234140060 0.34915598071023 0.13610664307118 85.468 > 13 14 Rb 0.82012234140060 0.34915598071023 0.13610664307118 85.468 > 13 15 Rb 0.07012234140060 0.15084401928977 0.86389335692882 85.468 > 15 16 Rb 0.57012234140060 0.15084401928977 0.86389335692882 85.468 > 15 17 Rb 0.42987765859940 0.84915598071023 0.13610664307118 85.468 > 17 18 Rb 0.92987765859940 0.84915598071023 0.13610664307118 85.468 > 17 19 Rb 0.14863440361075 0.56274673926730 0.53547447419405 85.468 > 19 20 Rb 0.64863440361075 0.56274673926730 0.53547447419405 85.468 > 19 21 Rb 0.35136559638925 0.06274673926730 0.96452552580595 85.468 > 21 22 Rb 0.85136559638925 0.06274673926730 0.96452552580595 85.468 > 21 23 Rb 0.17987765859940 0.84915598071023 0.36389335692882 85.468 > 23 24 Rb 0.67987765859940 0.84915598071023 0.36389335692882 85.468 > 23 25 Rb 0.10136559638925 0.06274673926730 0.53547447419405 85.468 > 25 26 Rb 0.60136559638925 0.06274673926730 0.53547447419405 85.468 > 25 27 Rb 0.10136559638925 0.43725326073270 0.03547447419405 85.468 > 27 28 Rb 0.60136559638925 0.43725326073270 0.03547447419405 85.468 > 27 29 Rb 0.39863440361075 0.93725326073270 0.46452552580595 85.468 > 29 30 Rb 0.89863440361075 0.93725326073270 0.46452552580595 85.468 > 29 31 Rb 0.42987765859940 0.65084401928977 0.63610664307118 85.468 > 31 32 Rb 0.92987765859940 0.65084401928977 0.63610664307118 85.468 > 31 33 Na 0.01695751263385 0.74845610362165 0.90655812137760 22.990 > 33 34 Na 0.51695751263385 0.74845610362165 0.90655812137760 22.990 > 33 35 Na 0.48304248736615 0.25154389637835 0.09344187862240 22.990 > 35 36 Na 0.98304248736615 0.25154389637835 0.09344187862240 22.990 > 35 37 Na 0.45421310611517 0.95098954517742 0.74590601680659 22.990 > 37 38 Na 0.95421310611517 0.95098954517742 0.74590601680659 22.990 > 37 39 Na 0.01695751263385 0.75154389637835 0.40655812137760 22.990 > 39 40 Na 0.51695751263385 0.75154389637835 0.40655812137760 22.990 > 39 41 Na 0.45421310611517 0.54901045482258 0.24590601680659 22.990 > 41 42 Na 0.95421310611517 0.54901045482258 0.24590601680659 22.990 > 41 43 Na 0.29578689388483 0.04901045482258 0.24590601680659 22.990 > 43 44 Na 0.79578689388483 0.04901045482258 0.24590601680659 22.990 > 43 45 Na 0.20421310611517 0.54901045482258 0.25409398319341 22.990 > 45 46 Na 0.70421310611517 0.54901045482258 0.25409398319341 22.990 > 45 47 Na 0.04578689388483 0.04901045482258 0.25409398319341 22.990 > 47 48 Na 0.54578689388483 0.04901045482258 0.25409398319341 22.990 > 47 49 Na 0.26695751263385 0.74845610362165 0.59344187862240 22.990 > 49 50 Na 0.76695751263385 0.74845610362165 0.59344187862240 22.990 > 49 51 Na 0.04578689388483 0.45098954517742 0.75409398319341 22.990 > 51 52 Na 0.54578689388483 0.45098954517742 0.75409398319341 22.990 > 51 53 Na 0.23304248736615 0.24845610362165 0.90655812137760 22.990 > 53 54 Na 0.73304248736615 0.24845610362165 0.90655812137760 22.990 > 53 55 Na 0.23304248736615 0.25154389637835 0.40655812137760 22.990 > 55 56 Na 0.73304248736615 0.25154389637835 0.40655812137760 22.990 > 55 57 Na 0.26695751263385 0.75154389637835 0.09344187862240 22.990 > 57 58 Na 0.76695751263385 0.75154389637835 0.09344187862240 22.990 > 57 59 Na 0.29578689388483 0.45098954517742 0.74590601680659 22.990 > 59 60 Na 0.79578689388483 0.45098954517742 0.74590601680659 22.990 > 59 61 Na 0.48304248736615 0.24845610362165 0.59344187862240 22.990 > 61 62 Na 0.98304248736615 0.24845610362165 0.59344187862240 22.990 > 61 63 Na 0.20421310611517 0.95098954517742 0.75409398319341 22.990 > 63 64 Na 0.70421310611517 0.95098954517742 0.75409398319341 22.990 > 63 65 Si 0.07909392062175 0.80442990226473 0.68223820248540 28.085 > 65 66 Si 0.57909392062175 0.80442990226473 0.68223820248540 28.085 > 65 67 Si 0.17090607937825 0.30442990226473 0.68223820248540 28.085 > 67 68 Si 0.67090607937825 0.30442990226473 0.68223820248540 28.085 > 67 69 Si 0.07909392062175 0.69557009773527 0.18223820248540 28.085 > 69 70 Si 0.57909392062175 0.69557009773527 0.18223820248540 28.085 > 69 71 Si 0.32909392062175 0.69557009773527 0.31776179751460 28.085 > 71 72 Si 0.82909392062175 0.69557009773527 0.31776179751460 28.085 > 71 73 Si 0.32909392062175 0.80442990226473 0.81776179751460 28.085 > 73 74 Si 0.82909392062175 0.80442990226473 0.81776179751460 28.085 > 73 75 Si 0.17090607937825 0.19557009773527 0.18223820248540 28.085 > 75 76 Si 0.67090607937825 0.19557009773527 0.18223820248540 28.085 > 75 77 Si 0.42090607937825 0.30442990226473 0.81776179751460 28.085 > 77 78 Si 0.92090607937825 0.30442990226473 0.81776179751460 28.085 > 77 79 Si 0.42090607937825 0.19557009773527 0.31776179751460 28.085 > 79 80 Si 0.92090607937825 0.19557009773527 0.31776179751460 28.085 > 79 81 O 0.42040959955401 0.10566365970929 0.19675889135919 15.999 > 81 82 O 0.92040959955401 0.10566365970929 0.19675889135919 15.999 > 81 83 O 0.43910669102539 0.16227082437335 0.77384049852174 15.999 > 83 84 O 0.93910669102539 0.16227082437335 0.77384049852174 15.999 > 83 85 O 0.23051757066637 0.14726399755470 0.08802266618928 15.999 > 85 86 O 0.73051757066637 0.14726399755470 0.08802266618928 15.999 > 85 87 O 0.07959040044599 0.60566365970929 0.30324110864081 15.999 > 87 88 O 0.57959040044599 0.60566365970929 0.30324110864081 15.999 > 87 89 O 0.09451275669471 0.31018623208563 0.61915945064716 15.999 > 89 90 O 0.59451275669471 0.31018623208563 0.61915945064716 15.999 > 89 91 O 0.01948242933363 0.85273600244530 0.58802266618928 15.999 > 91 92 O 0.51948242933363 0.85273600244530 0.58802266618928 15.999 > 91 93 O 0.15548724330529 0.68981376791437 0.11915945064716 15.999 > 93 94 O 0.65548724330529 0.68981376791437 0.11915945064716 15.999 > 93 95 O 0.34451275669471 0.31018623208563 0.88084054935284 15.999 > 95 96 O 0.84451275669471 0.31018623208563 0.88084054935284 15.999 > 95 97 O 0.48051757066637 0.35273600244530 0.91197733381072 15.999 > 97 98 O 0.98051757066637 0.35273600244530 0.91197733381072 15.999 > 97 99 O 0.18910669102539 0.33772917562665 0.22615950147826 15.999 > 99 100 O 0.68910669102539 0.33772917562665 0.22615950147826 15.999 > 99 101 O 0.34451275669471 0.18981376791437 0.38084054935284 15.999 > 101 102 O 0.84451275669471 0.18981376791437 0.38084054935284 15.999 > 101 103 O 0.40548724330529 0.81018623208563 0.88084054935284 15.999 > 103 104 O 0.90548724330529 0.81018623208563 0.88084054935284 15.999 > 103 105 O 0.23051757066637 0.35273600244530 0.58802266618928 15.999 > 105 106 O 0.73051757066637 0.35273600244530 0.58802266618928 15.999 > 105 107 O 0.48051757066637 0.14726399755470 0.41197733381072 15.999 > 107 108 O 0.98051757066637 0.14726399755470 0.41197733381072 15.999 > 107 109 O 0.42040959955401 0.39433634029071 0.69675889135919 15.999 > 109 110 O 0.92040959955401 0.39433634029071 0.69675889135919 15.999 > 109 111 O 0.26948242933363 0.85273600244530 0.91197733381072 15.999 > 111 112 O 0.76948242933363 0.85273600244530 0.91197733381072 15.999 > 111 113 O 0.32959040044599 0.60566365970929 0.19675889135919 15.999 > 113 114 O 0.82959040044599 0.60566365970929 0.19675889135919 15.999 > 113 115 O 0.18910669102539 0.16227082437335 0.72615950147826 15.999 > 115 116 O 0.68910669102539 0.16227082437335 0.72615950147826 15.999 > 115 117 O 0.07959040044599 0.89433634029071 0.80324110864081 15.999 > 117 118 O 0.57959040044599 0.89433634029071 0.80324110864081 15.999 > 117 119 O 0.32959040044599 0.89433634029071 0.69675889135919 15.999 > 119 120 O 0.82959040044599 0.89433634029071 0.69675889135919 15.999 > 119 121 O 0.43910669102539 0.33772917562665 0.27384049852174 15.999 > 121 122 O 0.93910669102539 0.33772917562665 0.27384049852174 15.999 > 121 123 O 0.15548724330529 0.81018623208563 0.61915945064716 15.999 > 123 124 O 0.65548724330529 0.81018623208563 0.61915945064716 15.999 > 123 125 O 0.17040959955401 0.39433634029071 0.80324110864081 15.999 > 125 126 O 0.67040959955401 0.39433634029071 0.80324110864081 15.999 > 125 127 O 0.31089330897461 0.66227082437335 0.77384049852174 15.999 > 127 128 O 0.81089330897461 0.66227082437335 0.77384049852174 15.999 > 127 129 O 0.06089330897461 0.83772917562665 0.22615950147826 15.999 > 129 130 O 0.56089330897461 0.83772917562665 0.22615950147826 15.999 > 129 131 O 0.09451275669471 0.18981376791437 0.11915945064716 15.999 > 131 132 O 0.59451275669471 0.18981376791437 0.11915945064716 15.999 > 131 133 O 0.17040959955401 0.10566365970929 0.30324110864081 15.999 > 133 134 O 0.67040959955401 0.10566365970929 0.30324110864081 15.999 > 133 135 O 0.26948242933363 0.64726399755470 0.41197733381072 15.999 > 135 136 O 0.76948242933363 0.64726399755470 0.41197733381072 15.999 > 135 137 O 0.01948242933363 0.64726399755470 0.08802266618928 15.999 > 137 138 O 0.51948242933363 0.64726399755470 0.08802266618928 15.999 > 137 139 O 0.40548724330529 0.68981376791437 0.38084054935284 15.999 > 139 140 O 0.90548724330529 0.68981376791437 0.38084054935284 15.999 > 139 141 O 0.31089330897461 0.83772917562665 0.27384049852174 15.999 > 141 142 O 0.81089330897461 0.83772917562665 0.27384049852174 15.999 > 141 143 O 0.06089330897461 0.66227082437335 0.72615950147826 15.999 > 143 144 O 0.56089330897461 0.66227082437335 0.72615950147826 15.999 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6738262 0.0000000 0.0000000 0.0000000 2.6988803 0.0000000 0.0000000 0.0000000 2.6827876 -------------------------- Born effective charges -------------------------- 1 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 2 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 3 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 4 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 5 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 6 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 7 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 8 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 9 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 10 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 11 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 12 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 13 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 14 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 15 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 16 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 17 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 18 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 19 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 20 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 21 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 22 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 23 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 24 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 25 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 26 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 27 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 28 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 29 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 30 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 31 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 32 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 33 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 34 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 35 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 36 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 37 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 38 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 39 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 40 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 41 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 42 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 43 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 44 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 45 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 46 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 47 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 48 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 49 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 50 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 51 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 52 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 53 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 54 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 55 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 56 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 57 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 58 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 59 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 60 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 61 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 62 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 63 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 64 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 65 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 66 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 67 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 68 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 69 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 70 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 71 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 72 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 ---------------------------------------------------------------------------- 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[ 5, 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[ 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 83, 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[ 85, 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[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:12:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:12:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.827115709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): 1 Rb 0.64024468280120 0.15084401928977 0.63610664307118 85.468 2 Rb 0.14024468280120 0.34915598071023 0.36389335692882 85.468 3 Rb 0.29726880722151 0.93725326073270 0.03547447419405 85.468 4 Rb 0.70273119277850 0.43725326073270 0.46452552580595 85.468 5 Rb 0.79726880722150 0.56274673926730 0.96452552580595 85.468 6 Rb 0.35975531719880 0.65084401928977 0.86389335692882 85.468 7 Rb 0.64024468280120 0.34915598071023 0.13610664307118 85.468 8 Rb 0.14024468280120 0.15084401928977 0.86389335692882 85.468 9 Rb 0.85975531719880 0.84915598071023 0.13610664307118 85.468 10 Rb 0.29726880722151 0.56274673926730 0.53547447419405 85.468 11 Rb 0.70273119277850 0.06274673926730 0.96452552580595 85.468 12 Rb 0.35975531719880 0.84915598071023 0.36389335692882 85.468 13 Rb 0.20273119277849 0.06274673926730 0.53547447419405 85.468 14 Rb 0.20273119277849 0.43725326073270 0.03547447419405 85.468 15 Rb 0.79726880722150 0.93725326073270 0.46452552580595 85.468 16 Rb 0.85975531719880 0.65084401928977 0.63610664307118 85.468 17 Na 0.03391502526770 0.74845610362165 0.90655812137760 22.990 18 Na 0.96608497473230 0.25154389637835 0.09344187862240 22.990 19 Na 0.90842621223035 0.95098954517742 0.74590601680659 22.990 20 Na 0.03391502526770 0.75154389637835 0.40655812137760 22.990 21 Na 0.90842621223035 0.54901045482258 0.24590601680659 22.990 22 Na 0.59157378776965 0.04901045482258 0.24590601680659 22.990 23 Na 0.40842621223035 0.54901045482258 0.25409398319341 22.990 24 Na 0.09157378776965 0.04901045482258 0.25409398319341 22.990 25 Na 0.53391502526770 0.74845610362165 0.59344187862240 22.990 26 Na 0.09157378776965 0.45098954517742 0.75409398319341 22.990 27 Na 0.46608497473230 0.24845610362165 0.90655812137760 22.990 28 Na 0.46608497473230 0.25154389637835 0.40655812137760 22.990 29 Na 0.53391502526770 0.75154389637835 0.09344187862240 22.990 30 Na 0.59157378776965 0.45098954517742 0.74590601680659 22.990 31 Na 0.96608497473230 0.24845610362165 0.59344187862240 22.990 32 Na 0.40842621223035 0.95098954517742 0.75409398319341 22.990 33 Si 0.15818784124350 0.80442990226473 0.68223820248540 28.085 34 Si 0.34181215875650 0.30442990226473 0.68223820248540 28.085 35 Si 0.15818784124350 0.69557009773527 0.18223820248540 28.085 36 Si 0.65818784124350 0.69557009773527 0.31776179751460 28.085 37 Si 0.65818784124350 0.80442990226473 0.81776179751460 28.085 38 Si 0.34181215875650 0.19557009773527 0.18223820248540 28.085 39 Si 0.84181215875650 0.30442990226473 0.81776179751460 28.085 40 Si 0.84181215875650 0.19557009773527 0.31776179751460 28.085 41 O 0.84081919910801 0.10566365970929 0.19675889135919 15.999 42 O 0.87821338205078 0.16227082437335 0.77384049852174 15.999 43 O 0.46103514133273 0.14726399755470 0.08802266618928 15.999 44 O 0.15918080089199 0.60566365970929 0.30324110864081 15.999 45 O 0.18902551338942 0.31018623208563 0.61915945064716 15.999 46 O 0.03896485866727 0.85273600244530 0.58802266618928 15.999 47 O 0.31097448661059 0.68981376791437 0.11915945064716 15.999 48 O 0.68902551338941 0.31018623208563 0.88084054935284 15.999 49 O 0.96103514133273 0.35273600244530 0.91197733381072 15.999 50 O 0.37821338205078 0.33772917562665 0.22615950147826 15.999 51 O 0.68902551338941 0.18981376791437 0.38084054935284 15.999 52 O 0.81097448661059 0.81018623208563 0.88084054935284 15.999 53 O 0.46103514133273 0.35273600244530 0.58802266618928 15.999 54 O 0.96103514133273 0.14726399755470 0.41197733381072 15.999 55 O 0.84081919910801 0.39433634029071 0.69675889135919 15.999 56 O 0.53896485866727 0.85273600244530 0.91197733381072 15.999 57 O 0.65918080089199 0.60566365970929 0.19675889135919 15.999 58 O 0.37821338205078 0.16227082437335 0.72615950147826 15.999 59 O 0.15918080089199 0.89433634029071 0.80324110864081 15.999 60 O 0.65918080089199 0.89433634029071 0.69675889135919 15.999 61 O 0.87821338205078 0.33772917562665 0.27384049852174 15.999 62 O 0.31097448661059 0.81018623208563 0.61915945064716 15.999 63 O 0.34081919910801 0.39433634029071 0.80324110864081 15.999 64 O 0.62178661794922 0.66227082437335 0.77384049852174 15.999 65 O 0.12178661794922 0.83772917562665 0.22615950147826 15.999 66 O 0.18902551338942 0.18981376791437 0.11915945064716 15.999 67 O 0.34081919910801 0.10566365970929 0.30324110864081 15.999 68 O 0.53896485866727 0.64726399755470 0.41197733381072 15.999 69 O 0.03896485866727 0.64726399755470 0.08802266618928 15.999 70 O 0.81097448661059 0.68981376791437 0.38084054935284 15.999 71 O 0.62178661794922 0.83772917562665 0.27384049852174 15.999 72 O 0.12178661794922 0.66227082437335 0.72615950147826 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.654231419999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.927429090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.145454750000001 Atomic positions (fractional): 1 Rb 0.32012234140060 0.15084401928977 0.63610664307118 85.468 > 1 2 Rb 0.82012234140060 0.15084401928977 0.63610664307118 85.468 > 1 3 Rb 0.07012234140060 0.34915598071023 0.36389335692882 85.468 > 3 4 Rb 0.57012234140060 0.34915598071023 0.36389335692882 85.468 > 3 5 Rb 0.14863440361075 0.93725326073270 0.03547447419405 85.468 > 5 6 Rb 0.64863440361075 0.93725326073270 0.03547447419405 85.468 > 5 7 Rb 0.35136559638925 0.43725326073270 0.46452552580595 85.468 > 7 8 Rb 0.85136559638925 0.43725326073270 0.46452552580595 85.468 > 7 9 Rb 0.39863440361075 0.56274673926730 0.96452552580595 85.468 > 9 10 Rb 0.89863440361075 0.56274673926730 0.96452552580595 85.468 > 9 11 Rb 0.17987765859940 0.65084401928977 0.86389335692882 85.468 > 11 12 Rb 0.67987765859940 0.65084401928977 0.86389335692882 85.468 > 11 13 Rb 0.32012234140060 0.34915598071023 0.13610664307118 85.468 > 13 14 Rb 0.82012234140060 0.34915598071023 0.13610664307118 85.468 > 13 15 Rb 0.07012234140060 0.15084401928977 0.86389335692882 85.468 > 15 16 Rb 0.57012234140060 0.15084401928977 0.86389335692882 85.468 > 15 17 Rb 0.42987765859940 0.84915598071023 0.13610664307118 85.468 > 17 18 Rb 0.92987765859940 0.84915598071023 0.13610664307118 85.468 > 17 19 Rb 0.14863440361075 0.56274673926730 0.53547447419405 85.468 > 19 20 Rb 0.64863440361075 0.56274673926730 0.53547447419405 85.468 > 19 21 Rb 0.35136559638925 0.06274673926730 0.96452552580595 85.468 > 21 22 Rb 0.85136559638925 0.06274673926730 0.96452552580595 85.468 > 21 23 Rb 0.17987765859940 0.84915598071023 0.36389335692882 85.468 > 23 24 Rb 0.67987765859940 0.84915598071023 0.36389335692882 85.468 > 23 25 Rb 0.10136559638925 0.06274673926730 0.53547447419405 85.468 > 25 26 Rb 0.60136559638925 0.06274673926730 0.53547447419405 85.468 > 25 27 Rb 0.10136559638925 0.43725326073270 0.03547447419405 85.468 > 27 28 Rb 0.60136559638925 0.43725326073270 0.03547447419405 85.468 > 27 29 Rb 0.39863440361075 0.93725326073270 0.46452552580595 85.468 > 29 30 Rb 0.89863440361075 0.93725326073270 0.46452552580595 85.468 > 29 31 Rb 0.42987765859940 0.65084401928977 0.63610664307118 85.468 > 31 32 Rb 0.92987765859940 0.65084401928977 0.63610664307118 85.468 > 31 33 Na 0.01695751263385 0.74845610362165 0.90655812137760 22.990 > 33 34 Na 0.51695751263385 0.74845610362165 0.90655812137760 22.990 > 33 35 Na 0.48304248736615 0.25154389637835 0.09344187862240 22.990 > 35 36 Na 0.98304248736615 0.25154389637835 0.09344187862240 22.990 > 35 37 Na 0.45421310611517 0.95098954517742 0.74590601680659 22.990 > 37 38 Na 0.95421310611517 0.95098954517742 0.74590601680659 22.990 > 37 39 Na 0.01695751263385 0.75154389637835 0.40655812137760 22.990 > 39 40 Na 0.51695751263385 0.75154389637835 0.40655812137760 22.990 > 39 41 Na 0.45421310611517 0.54901045482258 0.24590601680659 22.990 > 41 42 Na 0.95421310611517 0.54901045482258 0.24590601680659 22.990 > 41 43 Na 0.29578689388483 0.04901045482258 0.24590601680659 22.990 > 43 44 Na 0.79578689388483 0.04901045482258 0.24590601680659 22.990 > 43 45 Na 0.20421310611517 0.54901045482258 0.25409398319341 22.990 > 45 46 Na 0.70421310611517 0.54901045482258 0.25409398319341 22.990 > 45 47 Na 0.04578689388483 0.04901045482258 0.25409398319341 22.990 > 47 48 Na 0.54578689388483 0.04901045482258 0.25409398319341 22.990 > 47 49 Na 0.26695751263385 0.74845610362165 0.59344187862240 22.990 > 49 50 Na 0.76695751263385 0.74845610362165 0.59344187862240 22.990 > 49 51 Na 0.04578689388483 0.45098954517742 0.75409398319341 22.990 > 51 52 Na 0.54578689388483 0.45098954517742 0.75409398319341 22.990 > 51 53 Na 0.23304248736615 0.24845610362165 0.90655812137760 22.990 > 53 54 Na 0.73304248736615 0.24845610362165 0.90655812137760 22.990 > 53 55 Na 0.23304248736615 0.25154389637835 0.40655812137760 22.990 > 55 56 Na 0.73304248736615 0.25154389637835 0.40655812137760 22.990 > 55 57 Na 0.26695751263385 0.75154389637835 0.09344187862240 22.990 > 57 58 Na 0.76695751263385 0.75154389637835 0.09344187862240 22.990 > 57 59 Na 0.29578689388483 0.45098954517742 0.74590601680659 22.990 > 59 60 Na 0.79578689388483 0.45098954517742 0.74590601680659 22.990 > 59 61 Na 0.48304248736615 0.24845610362165 0.59344187862240 22.990 > 61 62 Na 0.98304248736615 0.24845610362165 0.59344187862240 22.990 > 61 63 Na 0.20421310611517 0.95098954517742 0.75409398319341 22.990 > 63 64 Na 0.70421310611517 0.95098954517742 0.75409398319341 22.990 > 63 65 Si 0.07909392062175 0.80442990226473 0.68223820248540 28.085 > 65 66 Si 0.57909392062175 0.80442990226473 0.68223820248540 28.085 > 65 67 Si 0.17090607937825 0.30442990226473 0.68223820248540 28.085 > 67 68 Si 0.67090607937825 0.30442990226473 0.68223820248540 28.085 > 67 69 Si 0.07909392062175 0.69557009773527 0.18223820248540 28.085 > 69 70 Si 0.57909392062175 0.69557009773527 0.18223820248540 28.085 > 69 71 Si 0.32909392062175 0.69557009773527 0.31776179751460 28.085 > 71 72 Si 0.82909392062175 0.69557009773527 0.31776179751460 28.085 > 71 73 Si 0.32909392062175 0.80442990226473 0.81776179751460 28.085 > 73 74 Si 0.82909392062175 0.80442990226473 0.81776179751460 28.085 > 73 75 Si 0.17090607937825 0.19557009773527 0.18223820248540 28.085 > 75 76 Si 0.67090607937825 0.19557009773527 0.18223820248540 28.085 > 75 77 Si 0.42090607937825 0.30442990226473 0.81776179751460 28.085 > 77 78 Si 0.92090607937825 0.30442990226473 0.81776179751460 28.085 > 77 79 Si 0.42090607937825 0.19557009773527 0.31776179751460 28.085 > 79 80 Si 0.92090607937825 0.19557009773527 0.31776179751460 28.085 > 79 81 O 0.42040959955401 0.10566365970929 0.19675889135919 15.999 > 81 82 O 0.92040959955401 0.10566365970929 0.19675889135919 15.999 > 81 83 O 0.43910669102539 0.16227082437335 0.77384049852174 15.999 > 83 84 O 0.93910669102539 0.16227082437335 0.77384049852174 15.999 > 83 85 O 0.23051757066637 0.14726399755470 0.08802266618928 15.999 > 85 86 O 0.73051757066637 0.14726399755470 0.08802266618928 15.999 > 85 87 O 0.07959040044599 0.60566365970929 0.30324110864081 15.999 > 87 88 O 0.57959040044599 0.60566365970929 0.30324110864081 15.999 > 87 89 O 0.09451275669471 0.31018623208563 0.61915945064716 15.999 > 89 90 O 0.59451275669471 0.31018623208563 0.61915945064716 15.999 > 89 91 O 0.01948242933363 0.85273600244530 0.58802266618928 15.999 > 91 92 O 0.51948242933363 0.85273600244530 0.58802266618928 15.999 > 91 93 O 0.15548724330529 0.68981376791437 0.11915945064716 15.999 > 93 94 O 0.65548724330529 0.68981376791437 0.11915945064716 15.999 > 93 95 O 0.34451275669471 0.31018623208563 0.88084054935284 15.999 > 95 96 O 0.84451275669471 0.31018623208563 0.88084054935284 15.999 > 95 97 O 0.48051757066637 0.35273600244530 0.91197733381072 15.999 > 97 98 O 0.98051757066637 0.35273600244530 0.91197733381072 15.999 > 97 99 O 0.18910669102539 0.33772917562665 0.22615950147826 15.999 > 99 100 O 0.68910669102539 0.33772917562665 0.22615950147826 15.999 > 99 101 O 0.34451275669471 0.18981376791437 0.38084054935284 15.999 > 101 102 O 0.84451275669471 0.18981376791437 0.38084054935284 15.999 > 101 103 O 0.40548724330529 0.81018623208563 0.88084054935284 15.999 > 103 104 O 0.90548724330529 0.81018623208563 0.88084054935284 15.999 > 103 105 O 0.23051757066637 0.35273600244530 0.58802266618928 15.999 > 105 106 O 0.73051757066637 0.35273600244530 0.58802266618928 15.999 > 105 107 O 0.48051757066637 0.14726399755470 0.41197733381072 15.999 > 107 108 O 0.98051757066637 0.14726399755470 0.41197733381072 15.999 > 107 109 O 0.42040959955401 0.39433634029071 0.69675889135919 15.999 > 109 110 O 0.92040959955401 0.39433634029071 0.69675889135919 15.999 > 109 111 O 0.26948242933363 0.85273600244530 0.91197733381072 15.999 > 111 112 O 0.76948242933363 0.85273600244530 0.91197733381072 15.999 > 111 113 O 0.32959040044599 0.60566365970929 0.19675889135919 15.999 > 113 114 O 0.82959040044599 0.60566365970929 0.19675889135919 15.999 > 113 115 O 0.18910669102539 0.16227082437335 0.72615950147826 15.999 > 115 116 O 0.68910669102539 0.16227082437335 0.72615950147826 15.999 > 115 117 O 0.07959040044599 0.89433634029071 0.80324110864081 15.999 > 117 118 O 0.57959040044599 0.89433634029071 0.80324110864081 15.999 > 117 119 O 0.32959040044599 0.89433634029071 0.69675889135919 15.999 > 119 120 O 0.82959040044599 0.89433634029071 0.69675889135919 15.999 > 119 121 O 0.43910669102539 0.33772917562665 0.27384049852174 15.999 > 121 122 O 0.93910669102539 0.33772917562665 0.27384049852174 15.999 > 121 123 O 0.15548724330529 0.81018623208563 0.61915945064716 15.999 > 123 124 O 0.65548724330529 0.81018623208563 0.61915945064716 15.999 > 123 125 O 0.17040959955401 0.39433634029071 0.80324110864081 15.999 > 125 126 O 0.67040959955401 0.39433634029071 0.80324110864081 15.999 > 125 127 O 0.31089330897461 0.66227082437335 0.77384049852174 15.999 > 127 128 O 0.81089330897461 0.66227082437335 0.77384049852174 15.999 > 127 129 O 0.06089330897461 0.83772917562665 0.22615950147826 15.999 > 129 130 O 0.56089330897461 0.83772917562665 0.22615950147826 15.999 > 129 131 O 0.09451275669471 0.18981376791437 0.11915945064716 15.999 > 131 132 O 0.59451275669471 0.18981376791437 0.11915945064716 15.999 > 131 133 O 0.17040959955401 0.10566365970929 0.30324110864081 15.999 > 133 134 O 0.67040959955401 0.10566365970929 0.30324110864081 15.999 > 133 135 O 0.26948242933363 0.64726399755470 0.41197733381072 15.999 > 135 136 O 0.76948242933363 0.64726399755470 0.41197733381072 15.999 > 135 137 O 0.01948242933363 0.64726399755470 0.08802266618928 15.999 > 137 138 O 0.51948242933363 0.64726399755470 0.08802266618928 15.999 > 137 139 O 0.40548724330529 0.68981376791437 0.38084054935284 15.999 > 139 140 O 0.90548724330529 0.68981376791437 0.38084054935284 15.999 > 139 141 O 0.31089330897461 0.83772917562665 0.27384049852174 15.999 > 141 142 O 0.81089330897461 0.83772917562665 0.27384049852174 15.999 > 141 143 O 0.06089330897461 0.66227082437335 0.72615950147826 15.999 > 143 144 O 0.56089330897461 0.66227082437335 0.72615950147826 15.999 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6738262 0.0000000 0.0000000 0.0000000 2.6988803 0.0000000 0.0000000 0.0000000 2.6827876 -------------------------- Born effective charges -------------------------- 1 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 2 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 3 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 4 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 5 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 6 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 7 Rb 1.2276468 0.0900693 0.0049513 0.0953315 1.1461275 0.0370131 0.0275040 0.0665088 1.1192923 8 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 9 Rb 1.2276468 -0.0900693 -0.0049513 -0.0953315 1.1461275 0.0370131 -0.0275040 0.0665088 1.1192923 10 Rb 1.0548947 -0.0794302 -0.0802666 -0.0863084 1.3463659 -0.0313238 -0.0775140 -0.0624370 1.1964554 11 Rb 1.0548947 0.0794302 -0.0802666 0.0863084 1.3463659 0.0313238 -0.0775140 0.0624370 1.1964554 12 Rb 1.2276468 -0.0900693 0.0049513 -0.0953315 1.1461275 -0.0370131 0.0275040 -0.0665088 1.1192923 13 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 14 Rb 1.0548947 -0.0794302 0.0802666 -0.0863084 1.3463659 0.0313238 0.0775140 0.0624370 1.1964554 15 Rb 1.0548947 0.0794302 0.0802666 0.0863084 1.3463659 -0.0313238 0.0775140 -0.0624370 1.1964554 16 Rb 1.2276468 0.0900693 -0.0049513 0.0953315 1.1461275 -0.0370131 -0.0275040 -0.0665088 1.1192923 17 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 18 Na 1.1064257 -0.0197692 -0.0321491 0.0270637 0.8385254 -0.0847625 -0.0345866 -0.0627872 1.1266718 19 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 20 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 21 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 22 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 23 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 24 Na 1.1514015 -0.0202623 -0.0591021 -0.0208658 1.1042327 0.0353310 -0.0709235 0.0416755 0.8792688 25 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 26 Na 1.1514015 0.0202623 -0.0591021 0.0208658 1.1042327 -0.0353310 -0.0709235 -0.0416755 0.8792688 27 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 28 Na 1.1064257 -0.0197692 0.0321491 0.0270637 0.8385254 0.0847625 0.0345866 0.0627872 1.1266718 29 Na 1.1064257 0.0197692 0.0321491 -0.0270637 0.8385254 -0.0847625 0.0345866 -0.0627872 1.1266718 30 Na 1.1514015 0.0202623 0.0591021 0.0208658 1.1042327 0.0353310 0.0709235 0.0416755 0.8792688 31 Na 1.1064257 0.0197692 -0.0321491 -0.0270637 0.8385254 0.0847625 -0.0345866 0.0627872 1.1266718 32 Na 1.1514015 -0.0202623 0.0591021 -0.0208658 1.1042327 -0.0353310 0.0709235 -0.0416755 0.8792688 33 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 34 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 35 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 36 Si 2.5313014 -0.0186957 -0.0451305 0.0474692 2.5187997 0.0460547 0.0151007 0.0059708 2.4762712 37 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 38 Si 2.5313014 0.0186957 -0.0451305 -0.0474692 2.5187997 -0.0460547 0.0151007 -0.0059708 2.4762712 39 Si 2.5313014 -0.0186957 0.0451305 0.0474692 2.5187997 -0.0460547 -0.0151007 -0.0059708 2.4762712 40 Si 2.5313014 0.0186957 0.0451305 -0.0474692 2.5187997 0.0460547 -0.0151007 0.0059708 2.4762712 41 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 42 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 43 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 44 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 45 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 46 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 47 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 48 O -2.0741923 -0.0328091 0.3444292 -0.0536102 -1.4766799 0.0476542 0.3504233 -0.0142538 -1.6441654 49 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 50 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 51 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 52 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 53 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 54 O -1.9703806 0.1063212 -0.4277172 0.1058557 -1.5223731 0.2210937 -0.4373960 0.2665733 -1.7213373 55 O -1.3741140 -0.0047647 -0.0867793 0.0036051 -1.8039923 0.4702592 -0.0700503 0.4761382 -1.9972489 56 O -1.9703806 0.1063212 0.4277172 0.1058557 -1.5223731 -0.2210937 0.4373960 -0.2665733 -1.7213373 57 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 58 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 59 O -1.3741140 0.0047647 -0.0867793 -0.0036051 -1.8039923 -0.4702592 -0.0700503 -0.4761382 -1.9972489 60 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 61 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 62 O -2.0741923 0.0328091 0.3444292 0.0536102 -1.4766799 -0.0476542 0.3504233 0.0142538 -1.6441654 63 O -1.3741140 -0.0047647 0.0867793 0.0036051 -1.8039923 -0.4702592 0.0700503 -0.4761382 -1.9972489 64 O -1.6529832 -0.1330937 0.0326676 -0.1541496 -2.1510060 -0.2067084 -0.0110790 -0.2297602 -1.4352079 65 O -1.6529832 0.1330937 -0.0326676 0.1541496 -2.1510060 -0.2067084 0.0110790 -0.2297602 -1.4352079 66 O -2.0741923 0.0328091 -0.3444292 0.0536102 -1.4766799 0.0476542 -0.3504233 -0.0142538 -1.6441654 67 O -1.3741140 0.0047647 0.0867793 -0.0036051 -1.8039923 0.4702592 0.0700503 0.4761382 -1.9972489 68 O -1.9703806 -0.1063212 0.4277172 -0.1058557 -1.5223731 0.2210937 0.4373960 0.2665733 -1.7213373 69 O -1.9703806 -0.1063212 -0.4277172 -0.1058557 -1.5223731 -0.2210937 -0.4373960 -0.2665733 -1.7213373 70 O -2.0741923 -0.0328091 -0.3444292 -0.0536102 -1.4766799 -0.0476542 -0.3504233 0.0142538 -1.6441654 71 O -1.6529832 0.1330937 0.0326676 0.1541496 -2.1510060 0.2067084 -0.0110790 0.2297602 -1.4352079 72 O -1.6529832 -0.1330937 -0.0326676 -0.1541496 -2.1510060 0.2067084 0.0110790 0.2297602 -1.4352079 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 4 ] 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: 0.39, Number of G-points: 307, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 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 1.434 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.627 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 7.011 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.289 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.870 ( 0.000 0.000 0.000) 0.000 10.339 ( 0.000 0.000 0.000) 0.000 10.492 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.614 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 0.000) 0.000 10.623 ( 0.000 0.000 0.000) 0.000 10.645 ( 0.000 0.000 0.000) 0.000 10.679 ( 0.000 0.000 0.000) 0.000 10.927 ( 0.000 0.000 0.000) 0.000 10.953 ( 0.000 0.000 0.000) 0.000 11.002 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.248 ( 0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.399 ( 0.000 0.000 0.000) 0.000 13.841 ( 0.000 0.000 0.000) 0.000 13.851 ( 0.000 0.000 0.000) 0.000 13.891 ( 0.000 0.000 0.000) 0.000 13.910 ( 0.000 0.000 0.000) 0.000 13.945 ( 0.000 0.000 0.000) 0.000 13.972 ( 0.000 0.000 0.000) 0.000 14.075 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.143 ( 0.000 0.000 0.000) 0.000 14.200 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.351 ( 0.000 0.000 0.000) 0.000 14.380 ( 0.000 0.000 0.000) 0.000 14.401 ( 0.000 0.000 0.000) 0.000 14.419 ( 0.000 0.000 0.000) 0.000 14.429 ( 0.000 0.000 0.000) 0.000 14.526 ( 0.000 0.000 0.000) 0.000 14.624 ( 0.000 0.000 0.000) 0.000 14.644 ( 0.000 0.000 0.000) 0.000 14.666 ( 0.000 0.000 0.000) 0.000 14.713 ( 0.000 0.000 0.000) 0.000 14.728 ( 0.000 0.000 0.000) 0.000 14.829 ( 0.000 0.000 0.000) 0.000 22.848 ( 0.000 0.000 0.000) 0.000 22.877 ( 0.000 0.000 0.000) 0.000 22.879 ( 0.000 0.000 0.000) 0.000 22.886 ( 0.000 0.000 0.000) 0.000 22.903 ( 0.000 0.000 0.000) 0.000 22.921 ( 0.000 0.000 0.000) 0.000 22.925 ( 0.000 0.000 0.000) 0.000 22.931 ( 0.000 0.000 0.000) 0.000 24.344 ( 0.000 0.000 0.000) 0.000 24.491 ( 0.000 0.000 0.000) 0.000 24.645 ( 0.000 0.000 0.000) 0.000 24.654 ( 0.000 0.000 0.000) 0.000 24.780 ( 0.000 0.000 0.000) 0.000 24.804 ( 0.000 0.000 0.000) 0.000 24.850 ( 0.000 0.000 0.000) 0.000 24.878 ( 0.000 0.000 0.000) 0.000 25.067 ( 0.000 0.000 0.000) 0.000 25.195 ( 0.000 0.000 0.000) 0.000 25.219 ( 0.000 0.000 0.000) 0.000 25.299 ( 0.000 0.000 0.000) 0.000 25.318 ( 0.000 0.000 0.000) 0.000 25.396 ( 0.000 0.000 0.000) 0.000 25.450 ( 0.000 0.000 0.000) 0.000 25.477 ( 0.000 0.000 0.000) 0.000 25.674 ( 0.000 0.000 0.000) 0.000 25.805 ( 0.000 0.000 0.000) 0.000 25.882 ( 0.000 0.000 0.000) 0.000 25.910 ( 0.000 0.000 0.000) 0.000 26.262 ( 0.000 0.000 0.000) 0.000 26.273 ( 0.000 0.000 0.000) 0.000 26.551 ( 0.000 0.000 0.000) 0.000 26.615 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 23.254 0.000 0.000) 23.254 0.573 ( 28.044 0.000 0.000) 28.044 0.985 ( 46.314 0.000 0.000) 46.314 1.511 ( 7.054 0.000 0.000) 7.054 1.604 ( -4.418 0.000 0.000) 4.418 1.627 ( 5.145 0.000 0.000) 5.145 1.679 ( 2.516 0.000 0.000) 2.516 1.741 ( 3.485 0.000 0.000) 3.485 1.796 ( 0.902 0.000 0.000) 0.902 1.828 ( -0.782 0.000 0.000) 0.782 1.933 ( -0.932 0.000 0.000) 0.932 1.956 ( -3.927 0.000 0.000) 3.927 1.957 ( -3.597 0.000 0.000) 3.597 2.095 ( 0.590 0.000 0.000) 0.590 2.104 ( -12.596 0.000 0.000) 12.596 2.105 ( -3.906 0.000 0.000) 3.906 2.134 ( 1.743 0.000 0.000) 1.743 2.153 ( 6.413 0.000 0.000) 6.413 2.183 ( -1.167 0.000 0.000) 1.167 2.231 ( -0.133 0.000 0.000) 0.133 2.262 ( -2.829 0.000 0.000) 2.829 2.292 ( 3.295 0.000 0.000) 3.295 2.336 ( 5.449 0.000 0.000) 5.449 2.365 ( 0.913 0.000 0.000) 0.913 2.387 ( -0.409 0.000 0.000) 0.409 2.410 ( 0.672 0.000 0.000) 0.672 2.458 ( 4.362 0.000 0.000) 4.362 2.472 ( 1.702 0.000 0.000) 1.702 2.477 ( -1.251 0.000 0.000) 1.251 2.535 ( -4.445 0.000 0.000) 4.445 2.655 ( -1.222 0.000 0.000) 1.222 2.659 ( 1.189 0.000 0.000) 1.189 2.672 ( -5.386 0.000 0.000) 5.386 2.729 ( -2.511 0.000 0.000) 2.511 2.737 ( 3.515 0.000 0.000) 3.515 2.760 ( 3.890 0.000 0.000) 3.890 2.800 ( -1.197 0.000 0.000) 1.197 2.832 ( 3.278 0.000 0.000) 3.278 2.874 ( 0.674 0.000 0.000) 0.674 2.969 ( -0.832 0.000 0.000) 0.832 2.971 ( -2.480 0.000 0.000) 2.480 3.148 ( 1.047 0.000 0.000) 1.047 3.214 ( 3.103 0.000 0.000) 3.103 3.227 ( -1.123 0.000 0.000) 1.123 3.260 ( -7.186 0.000 0.000) 7.186 3.327 ( 3.646 0.000 0.000) 3.646 3.338 ( -3.805 0.000 0.000) 3.805 3.367 ( 0.960 0.000 0.000) 0.960 3.433 ( -5.413 0.000 0.000) 5.413 3.517 ( 0.763 0.000 0.000) 0.763 3.521 ( 3.623 0.000 0.000) 3.623 3.526 ( 2.222 0.000 0.000) 2.222 3.568 ( -4.862 0.000 0.000) 4.862 3.627 ( -2.077 0.000 0.000) 2.077 3.706 ( -1.158 0.000 0.000) 1.158 3.744 ( 1.902 0.000 0.000) 1.902 3.764 ( 6.374 0.000 0.000) 6.374 3.907 ( 0.744 0.000 0.000) 0.744 3.942 ( -5.695 0.000 0.000) 5.695 4.003 ( -0.821 0.000 0.000) 0.821 4.007 ( -5.786 0.000 0.000) 5.786 4.013 ( -2.210 0.000 0.000) 2.210 4.112 ( -8.226 0.000 0.000) 8.226 4.126 ( -1.574 0.000 0.000) 1.574 4.143 ( 1.070 0.000 0.000) 1.070 4.232 ( -4.591 0.000 0.000) 4.591 4.258 ( -5.930 0.000 0.000) 5.930 4.262 ( 4.617 0.000 0.000) 4.617 4.312 ( -12.889 0.000 0.000) 12.889 4.346 ( 2.736 0.000 0.000) 2.736 4.448 ( -13.295 0.000 0.000) 13.295 4.491 ( -2.860 0.000 0.000) 2.860 4.545 ( 1.535 0.000 0.000) 1.535 4.550 ( -8.232 0.000 0.000) 8.232 4.563 ( -5.172 0.000 0.000) 5.172 4.566 ( -6.008 0.000 0.000) 6.008 4.602 ( -3.456 0.000 0.000) 3.456 4.723 ( 7.045 0.000 0.000) 7.045 4.775 ( -0.311 0.000 0.000) 0.311 4.828 ( 3.898 0.000 0.000) 3.898 4.852 ( 3.852 0.000 0.000) 3.852 4.930 ( 11.058 0.000 0.000) 11.058 4.941 ( -4.137 0.000 0.000) 4.137 5.001 ( -4.476 0.000 0.000) 4.476 5.003 ( -0.652 0.000 0.000) 0.652 5.063 ( 13.216 0.000 0.000) 13.216 5.115 ( 9.750 0.000 0.000) 9.750 5.210 ( -1.131 0.000 0.000) 1.131 5.254 ( -7.782 0.000 0.000) 7.782 5.271 ( 3.649 0.000 0.000) 3.649 5.406 ( 1.045 0.000 0.000) 1.045 5.467 ( 5.499 0.000 0.000) 5.499 5.506 ( 3.716 0.000 0.000) 3.716 5.572 ( 9.269 0.000 0.000) 9.269 5.670 ( -1.248 0.000 0.000) 1.248 5.674 ( 8.186 0.000 0.000) 8.186 5.682 ( 3.045 0.000 0.000) 3.045 5.840 ( -6.963 0.000 0.000) 6.963 5.875 ( 3.987 0.000 0.000) 3.987 5.940 ( 9.400 0.000 0.000) 9.400 5.996 ( -1.767 0.000 0.000) 1.767 6.041 ( -1.712 0.000 0.000) 1.712 6.106 ( -3.667 0.000 0.000) 3.667 6.168 ( 1.374 0.000 0.000) 1.374 6.299 ( 1.768 0.000 0.000) 1.768 6.360 ( -5.940 0.000 0.000) 5.940 6.384 ( 1.433 0.000 0.000) 1.433 6.387 ( 0.549 0.000 0.000) 0.549 6.412 ( -1.436 0.000 0.000) 1.436 6.442 ( 2.662 0.000 0.000) 2.662 6.480 ( 0.991 0.000 0.000) 0.991 6.491 ( -2.640 0.000 0.000) 2.640 6.513 ( -0.514 0.000 0.000) 0.514 6.528 ( -0.316 0.000 0.000) 0.316 6.566 ( -2.655 0.000 0.000) 2.655 6.612 ( -0.865 0.000 0.000) 0.865 6.658 ( -2.230 0.000 0.000) 2.230 6.671 ( 0.317 0.000 0.000) 0.317 6.681 ( 3.258 0.000 0.000) 3.258 6.684 ( -3.251 0.000 0.000) 3.251 6.738 ( -0.151 0.000 0.000) 0.151 6.804 ( -6.334 0.000 0.000) 6.334 6.825 ( 6.623 0.000 0.000) 6.623 6.828 ( -0.026 0.000 0.000) 0.026 6.830 ( -2.793 0.000 0.000) 2.793 6.892 ( -0.412 0.000 0.000) 0.412 6.907 ( -0.995 0.000 0.000) 0.995 6.962 ( -2.822 0.000 0.000) 2.822 7.090 ( -0.235 0.000 0.000) 0.235 7.185 ( 1.159 0.000 0.000) 1.159 7.227 ( 2.247 0.000 0.000) 2.247 7.314 ( -0.299 0.000 0.000) 0.299 7.329 ( 3.763 0.000 0.000) 3.763 7.449 ( -0.363 0.000 0.000) 0.363 7.514 ( 11.320 0.000 0.000) 11.320 7.901 ( 2.647 0.000 0.000) 2.647 7.982 ( -1.973 0.000 0.000) 1.973 8.133 ( -2.141 0.000 0.000) 2.141 8.223 ( -0.266 0.000 0.000) 0.266 8.337 ( -3.101 0.000 0.000) 3.101 8.617 ( 1.537 0.000 0.000) 1.537 8.684 ( -0.302 0.000 0.000) 0.302 8.896 ( 2.593 0.000 0.000) 2.593 9.238 ( -4.951 0.000 0.000) 4.951 10.360 ( 2.015 0.000 0.000) 2.015 10.509 ( 1.825 0.000 0.000) 1.825 10.570 ( -3.205 0.000 0.000) 3.205 10.586 ( 4.421 0.000 0.000) 4.421 10.626 ( -1.854 0.000 0.000) 1.854 10.629 ( -0.338 0.000 0.000) 0.338 10.637 ( -0.809 0.000 0.000) 0.809 10.679 ( 0.168 0.000 0.000) 0.168 11.009 ( 0.699 0.000 0.000) 0.699 11.011 ( 3.291 0.000 0.000) 3.291 11.038 ( 6.772 0.000 0.000) 6.772 11.142 ( -2.023 0.000 0.000) 2.023 11.152 ( -1.951 0.000 0.000) 1.951 11.225 ( -2.127 0.000 0.000) 2.127 11.328 ( -4.606 0.000 0.000) 4.606 11.397 ( -1.773 0.000 0.000) 1.773 13.858 ( 1.678 0.000 0.000) 1.678 13.936 ( 3.801 0.000 0.000) 3.801 13.953 ( 0.548 0.000 0.000) 0.548 13.985 ( 7.054 0.000 0.000) 7.054 13.987 ( 1.371 0.000 0.000) 1.371 14.048 ( 0.820 0.000 0.000) 0.820 14.053 ( -1.075 0.000 0.000) 1.075 14.097 ( 0.713 0.000 0.000) 0.713 14.129 ( -1.317 0.000 0.000) 1.317 14.190 ( -0.753 0.000 0.000) 0.753 14.275 ( -0.618 0.000 0.000) 0.618 14.341 ( -1.943 0.000 0.000) 1.943 14.362 ( 1.038 0.000 0.000) 1.038 14.389 ( -0.439 0.000 0.000) 0.439 14.414 ( -1.405 0.000 0.000) 1.405 14.430 ( 0.679 0.000 0.000) 0.679 14.451 ( 1.301 0.000 0.000) 1.301 14.503 ( -2.021 0.000 0.000) 2.021 14.596 ( -2.148 0.000 0.000) 2.148 14.640 ( -0.386 0.000 0.000) 0.386 14.698 ( -1.415 0.000 0.000) 1.415 14.711 ( -1.470 0.000 0.000) 1.470 14.743 ( -0.778 0.000 0.000) 0.778 14.816 ( -1.235 0.000 0.000) 1.235 22.850 ( 0.185 0.000 0.000) 0.185 22.869 ( -0.489 0.000 0.000) 0.489 22.883 ( 0.320 0.000 0.000) 0.320 22.895 ( 0.545 0.000 0.000) 0.545 22.906 ( 0.341 0.000 0.000) 0.341 22.918 ( -0.402 0.000 0.000) 0.402 22.922 ( -0.294 0.000 0.000) 0.294 22.928 ( -0.215 0.000 0.000) 0.215 24.357 ( 1.268 0.000 0.000) 1.268 24.500 ( 0.983 0.000 0.000) 0.983 24.540 ( -4.772 0.000 0.000) 4.772 24.684 ( -5.233 0.000 0.000) 5.233 24.780 ( 6.609 0.000 0.000) 6.609 24.846 ( 4.039 0.000 0.000) 4.039 24.874 ( 1.786 0.000 0.000) 1.786 25.000 ( 6.871 0.000 0.000) 6.871 25.097 ( 2.657 0.000 0.000) 2.657 25.182 ( -3.411 0.000 0.000) 3.411 25.203 ( -2.973 0.000 0.000) 2.973 25.238 ( -4.484 0.000 0.000) 4.484 25.251 ( -4.925 0.000 0.000) 4.925 25.360 ( -3.312 0.000 0.000) 3.312 25.583 ( 9.680 0.000 0.000) 9.680 25.691 ( -0.792 0.000 0.000) 0.792 25.785 ( -1.006 0.000 0.000) 1.006 25.841 ( -0.957 0.000 0.000) 0.957 26.018 ( 5.262 0.000 0.000) 5.262 26.212 ( -4.862 0.000 0.000) 4.862 26.238 ( -0.833 0.000 0.000) 0.833 26.556 ( -0.350 0.000 0.000) 0.350 26.662 ( 4.213 0.000 0.000) 4.213 26.951 ( -2.625 0.000 0.000) 2.625 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 23.512 0.000 0.000) 23.512 1.135 ( 26.910 0.000 0.000) 26.910 1.377 ( -17.926 0.000 0.000) 17.926 1.642 ( -21.109 0.000 0.000) 21.109 1.675 ( 7.465 0.000 0.000) 7.465 1.700 ( 10.323 0.000 0.000) 10.323 1.737 ( 1.880 0.000 0.000) 1.880 1.746 ( 3.244 0.000 0.000) 3.244 1.825 ( 2.745 0.000 0.000) 2.745 1.877 ( 7.750 0.000 0.000) 7.750 1.884 ( 1.685 0.000 0.000) 1.685 1.895 ( -2.360 0.000 0.000) 2.360 1.910 ( -3.682 0.000 0.000) 3.682 1.972 ( 18.691 0.000 0.000) 18.691 1.987 ( -6.015 0.000 0.000) 6.015 2.071 ( -0.193 0.000 0.000) 0.193 2.139 ( -6.697 0.000 0.000) 6.697 2.185 ( 0.863 0.000 0.000) 0.863 2.202 ( -0.652 0.000 0.000) 0.652 2.258 ( 7.464 0.000 0.000) 7.464 2.316 ( 5.263 0.000 0.000) 5.263 2.349 ( 1.653 0.000 0.000) 1.653 2.373 ( -0.663 0.000 0.000) 0.663 2.392 ( -0.906 0.000 0.000) 0.906 2.411 ( -4.756 0.000 0.000) 4.756 2.429 ( 0.898 0.000 0.000) 0.898 2.444 ( -12.581 0.000 0.000) 12.581 2.448 ( -1.188 0.000 0.000) 1.188 2.479 ( 5.005 0.000 0.000) 5.005 2.541 ( -1.873 0.000 0.000) 1.873 2.549 ( 4.056 0.000 0.000) 4.056 2.618 ( -2.603 0.000 0.000) 2.603 2.658 ( -1.167 0.000 0.000) 1.167 2.663 ( -2.907 0.000 0.000) 2.907 2.780 ( 0.291 0.000 0.000) 0.291 2.817 ( -3.195 0.000 0.000) 3.195 2.874 ( 8.032 0.000 0.000) 8.032 2.883 ( 2.018 0.000 0.000) 2.018 2.912 ( 9.699 0.000 0.000) 9.699 2.946 ( -1.421 0.000 0.000) 1.421 3.011 ( 1.521 0.000 0.000) 1.521 3.118 ( -10.842 0.000 0.000) 10.842 3.177 ( 1.358 0.000 0.000) 1.358 3.214 ( -1.803 0.000 0.000) 1.803 3.224 ( 1.379 0.000 0.000) 1.379 3.305 ( 5.453 0.000 0.000) 5.453 3.318 ( -5.448 0.000 0.000) 5.448 3.354 ( -2.312 0.000 0.000) 2.312 3.392 ( 0.217 0.000 0.000) 0.217 3.398 ( -6.876 0.000 0.000) 6.876 3.548 ( -0.238 0.000 0.000) 0.238 3.552 ( -0.047 0.000 0.000) 0.047 3.582 ( -0.052 0.000 0.000) 0.052 3.609 ( 2.032 0.000 0.000) 2.032 3.679 ( 0.380 0.000 0.000) 0.380 3.716 ( -3.282 0.000 0.000) 3.282 3.814 ( -6.133 0.000 0.000) 6.133 3.855 ( -10.944 0.000 0.000) 10.944 3.890 ( 3.626 0.000 0.000) 3.626 3.916 ( -0.583 0.000 0.000) 0.583 3.959 ( 1.877 0.000 0.000) 1.877 3.990 ( 2.372 0.000 0.000) 2.372 4.007 ( 2.929 0.000 0.000) 2.929 4.061 ( -2.729 0.000 0.000) 2.729 4.138 ( -3.604 0.000 0.000) 3.604 4.145 ( -2.362 0.000 0.000) 2.362 4.168 ( -8.921 0.000 0.000) 8.921 4.170 ( -0.091 0.000 0.000) 0.091 4.307 ( 3.769 0.000 0.000) 3.769 4.364 ( 3.412 0.000 0.000) 3.412 4.393 ( 1.149 0.000 0.000) 1.149 4.394 ( -4.583 0.000 0.000) 4.583 4.474 ( -2.439 0.000 0.000) 2.439 4.487 ( -2.097 0.000 0.000) 2.097 4.489 ( -2.950 0.000 0.000) 2.950 4.492 ( 1.738 0.000 0.000) 1.738 4.630 ( 0.913 0.000 0.000) 0.913 4.692 ( -9.322 0.000 0.000) 9.322 4.824 ( 3.491 0.000 0.000) 3.491 4.863 ( 0.013 0.000 0.000) 0.013 4.869 ( -0.778 0.000 0.000) 0.778 4.875 ( -2.115 0.000 0.000) 2.115 4.944 ( 2.966 0.000 0.000) 2.966 5.013 ( -2.733 0.000 0.000) 2.733 5.018 ( 2.564 0.000 0.000) 2.564 5.114 ( -6.677 0.000 0.000) 6.677 5.298 ( 7.290 0.000 0.000) 7.290 5.316 ( 11.197 0.000 0.000) 11.197 5.332 ( 6.803 0.000 0.000) 6.803 5.360 ( 3.852 0.000 0.000) 3.852 5.402 ( -0.717 0.000 0.000) 0.717 5.479 ( -4.265 0.000 0.000) 4.265 5.594 ( 6.574 0.000 0.000) 6.574 5.662 ( 2.609 0.000 0.000) 2.609 5.724 ( -5.785 0.000 0.000) 5.785 5.774 ( -2.151 0.000 0.000) 2.151 5.777 ( 7.528 0.000 0.000) 7.528 5.811 ( 10.013 0.000 0.000) 10.013 5.926 ( -3.603 0.000 0.000) 3.603 5.930 ( -3.379 0.000 0.000) 3.379 6.005 ( 1.347 0.000 0.000) 1.347 6.056 ( -2.166 0.000 0.000) 2.166 6.100 ( 5.655 0.000 0.000) 5.655 6.172 ( -1.563 0.000 0.000) 1.563 6.263 ( -2.022 0.000 0.000) 2.022 6.281 ( -2.507 0.000 0.000) 2.507 6.392 ( 0.091 0.000 0.000) 0.091 6.409 ( 1.767 0.000 0.000) 1.767 6.429 ( -3.062 0.000 0.000) 3.062 6.440 ( 3.120 0.000 0.000) 3.120 6.473 ( -4.826 0.000 0.000) 4.826 6.498 ( -2.428 0.000 0.000) 2.428 6.519 ( 1.484 0.000 0.000) 1.484 6.530 ( 5.660 0.000 0.000) 5.660 6.531 ( 3.686 0.000 0.000) 3.686 6.572 ( -3.257 0.000 0.000) 3.257 6.601 ( -3.217 0.000 0.000) 3.217 6.651 ( 0.320 0.000 0.000) 0.320 6.662 ( -6.856 0.000 0.000) 6.856 6.668 ( -0.755 0.000 0.000) 0.755 6.712 ( 1.027 0.000 0.000) 1.027 6.731 ( -0.795 0.000 0.000) 0.795 6.781 ( -0.510 0.000 0.000) 0.510 6.807 ( -2.058 0.000 0.000) 2.058 6.884 ( -0.165 0.000 0.000) 0.165 6.888 ( -0.038 0.000 0.000) 0.038 6.903 ( 0.848 0.000 0.000) 0.848 6.926 ( -1.194 0.000 0.000) 1.194 7.169 ( 5.811 0.000 0.000) 5.811 7.217 ( 2.253 0.000 0.000) 2.253 7.245 ( -1.179 0.000 0.000) 1.179 7.276 ( -3.118 0.000 0.000) 3.118 7.406 ( 3.148 0.000 0.000) 3.148 7.443 ( -0.620 0.000 0.000) 0.620 7.746 ( 10.328 0.000 0.000) 10.328 7.909 ( -5.577 0.000 0.000) 5.577 7.976 ( 4.479 0.000 0.000) 4.479 8.068 ( -4.163 0.000 0.000) 4.163 8.230 ( 1.132 0.000 0.000) 1.132 8.271 ( -2.879 0.000 0.000) 2.879 8.651 ( 1.500 0.000 0.000) 1.500 8.673 ( -0.758 0.000 0.000) 0.758 8.978 ( 5.480 0.000 0.000) 5.480 9.110 ( -7.007 0.000 0.000) 7.007 10.417 ( 3.465 0.000 0.000) 3.465 10.494 ( -3.995 0.000 0.000) 3.995 10.558 ( 2.706 0.000 0.000) 2.706 10.604 ( -0.178 0.000 0.000) 0.178 10.608 ( -2.024 0.000 0.000) 2.024 10.614 ( -0.877 0.000 0.000) 0.877 10.667 ( 2.673 0.000 0.000) 2.673 10.687 ( 0.281 0.000 0.000) 0.281 11.035 ( 1.995 0.000 0.000) 1.995 11.088 ( -2.980 0.000 0.000) 2.980 11.100 ( 5.353 0.000 0.000) 5.353 11.130 ( 0.419 0.000 0.000) 0.419 11.169 ( -2.938 0.000 0.000) 2.938 11.191 ( 7.537 0.000 0.000) 7.537 11.218 ( -5.887 0.000 0.000) 5.887 11.324 ( -5.250 0.000 0.000) 5.250 13.904 ( 2.575 0.000 0.000) 2.575 13.949 ( -1.392 0.000 0.000) 1.392 14.015 ( 2.699 0.000 0.000) 2.699 14.020 ( 1.474 0.000 0.000) 1.474 14.046 ( 0.689 0.000 0.000) 0.689 14.062 ( 0.054 0.000 0.000) 0.054 14.101 ( -0.780 0.000 0.000) 0.780 14.102 ( -0.175 0.000 0.000) 0.175 14.141 ( 5.384 0.000 0.000) 5.384 14.208 ( 5.355 0.000 0.000) 5.355 14.225 ( -3.956 0.000 0.000) 3.956 14.327 ( -0.740 0.000 0.000) 0.740 14.378 ( -1.826 0.000 0.000) 1.826 14.381 ( -4.671 0.000 0.000) 4.671 14.389 ( 1.313 0.000 0.000) 1.313 14.393 ( 0.618 0.000 0.000) 0.618 14.455 ( -0.756 0.000 0.000) 0.756 14.459 ( -1.747 0.000 0.000) 1.747 14.584 ( 1.441 0.000 0.000) 1.441 14.623 ( -1.568 0.000 0.000) 1.568 14.670 ( -0.646 0.000 0.000) 0.646 14.680 ( -1.319 0.000 0.000) 1.319 14.746 ( 1.177 0.000 0.000) 1.177 14.782 ( -2.007 0.000 0.000) 2.007 22.854 ( 0.257 0.000 0.000) 0.257 22.860 ( -0.338 0.000 0.000) 0.338 22.892 ( 0.604 0.000 0.000) 0.604 22.905 ( 0.484 0.000 0.000) 0.484 22.906 ( -0.691 0.000 0.000) 0.691 22.915 ( -0.438 0.000 0.000) 0.438 22.915 ( 0.441 0.000 0.000) 0.441 22.923 ( -0.322 0.000 0.000) 0.322 24.395 ( 2.422 0.000 0.000) 2.422 24.456 ( -3.552 0.000 0.000) 3.552 24.534 ( 2.312 0.000 0.000) 2.312 24.594 ( -3.650 0.000 0.000) 3.650 24.904 ( 4.755 0.000 0.000) 4.755 24.923 ( 2.311 0.000 0.000) 2.311 24.956 ( 6.147 0.000 0.000) 6.147 25.055 ( -2.328 0.000 0.000) 2.328 25.105 ( -2.997 0.000 0.000) 2.997 25.116 ( -3.213 0.000 0.000) 3.213 25.174 ( -1.843 0.000 0.000) 1.843 25.177 ( -1.364 0.000 0.000) 1.364 25.180 ( 3.801 0.000 0.000) 3.801 25.274 ( -4.807 0.000 0.000) 4.807 25.666 ( 1.610 0.000 0.000) 1.610 25.744 ( -3.696 0.000 0.000) 3.696 25.825 ( 12.838 0.000 0.000) 12.838 25.885 ( 3.706 0.000 0.000) 3.706 25.979 ( -5.570 0.000 0.000) 5.570 26.062 ( -9.834 0.000 0.000) 9.834 26.353 ( 8.945 0.000 0.000) 8.945 26.504 ( -5.126 0.000 0.000) 5.126 26.767 ( 5.611 0.000 0.000) 5.611 26.875 ( -4.743 0.000 0.000) 4.743 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 19.245 0.000) 19.245 0.501 ( 0.000 26.955 0.000) 26.955 0.898 ( 0.000 47.299 0.000) 47.299 1.379 ( 0.000 -15.334 0.000) 15.334 1.456 ( 0.000 2.146 0.000) 2.146 1.603 ( 0.000 -7.117 0.000) 7.117 1.686 ( 0.000 4.536 0.000) 4.536 1.728 ( 0.000 3.674 0.000) 3.674 1.789 ( 0.000 0.113 0.000) 0.113 1.837 ( 0.000 0.136 0.000) 0.136 1.890 ( 0.000 -9.752 0.000) 9.752 1.920 ( 0.000 -5.739 0.000) 5.739 2.000 ( 0.000 -4.849 0.000) 4.849 2.042 ( 0.000 3.616 0.000) 3.616 2.044 ( 0.000 -1.016 0.000) 1.016 2.051 ( 0.000 -1.449 0.000) 1.449 2.130 ( 0.000 -3.491 0.000) 3.491 2.136 ( 0.000 -4.554 0.000) 4.554 2.239 ( 0.000 -0.507 0.000) 0.507 2.240 ( 0.000 0.056 0.000) 0.056 2.261 ( 0.000 -0.198 0.000) 0.198 2.269 ( 0.000 3.844 0.000) 3.844 2.369 ( 0.000 0.377 0.000) 0.377 2.384 ( 0.000 2.742 0.000) 2.742 2.411 ( 0.000 0.686 0.000) 0.686 2.423 ( 0.000 1.122 0.000) 1.122 2.487 ( 0.000 -1.164 0.000) 1.164 2.498 ( 0.000 10.453 0.000) 10.453 2.511 ( 0.000 7.321 0.000) 7.321 2.615 ( 0.000 -1.483 0.000) 1.483 2.648 ( 0.000 -2.585 0.000) 2.585 2.674 ( 0.000 0.468 0.000) 0.468 2.701 ( 0.000 0.031 0.000) 0.031 2.708 ( 0.000 -3.320 0.000) 3.320 2.721 ( 0.000 5.738 0.000) 5.738 2.770 ( 0.000 -1.860 0.000) 1.860 2.782 ( 0.000 -5.365 0.000) 5.365 2.806 ( 0.000 -2.194 0.000) 2.194 2.822 ( 0.000 7.135 0.000) 7.135 2.976 ( 0.000 -0.776 0.000) 0.776 2.988 ( 0.000 -4.820 0.000) 4.820 3.104 ( 0.000 -10.710 0.000) 10.710 3.169 ( 0.000 3.994 0.000) 3.994 3.194 ( 0.000 -8.477 0.000) 8.477 3.260 ( 0.000 5.522 0.000) 5.522 3.274 ( 0.000 -0.425 0.000) 0.425 3.407 ( 0.000 1.378 0.000) 1.378 3.425 ( 0.000 0.078 0.000) 0.078 3.500 ( 0.000 0.951 0.000) 0.951 3.521 ( 0.000 -1.789 0.000) 1.789 3.525 ( 0.000 0.294 0.000) 0.294 3.581 ( 0.000 9.592 0.000) 9.592 3.657 ( 0.000 -0.241 0.000) 0.241 3.661 ( 0.000 2.095 0.000) 2.095 3.691 ( 0.000 -2.676 0.000) 2.676 3.696 ( 0.000 -1.735 0.000) 1.735 3.742 ( 0.000 8.076 0.000) 8.076 3.889 ( 0.000 0.499 0.000) 0.499 3.953 ( 0.000 -1.720 0.000) 1.720 3.975 ( 0.000 -1.665 0.000) 1.665 4.031 ( 0.000 -2.455 0.000) 2.455 4.033 ( 0.000 -1.290 0.000) 1.290 4.063 ( 0.000 2.179 0.000) 2.179 4.146 ( 0.000 0.264 0.000) 0.264 4.204 ( 0.000 -0.822 0.000) 0.822 4.210 ( 0.000 -3.449 0.000) 3.449 4.226 ( 0.000 1.538 0.000) 1.538 4.273 ( 0.000 -3.980 0.000) 3.980 4.294 ( 0.000 -1.785 0.000) 1.785 4.405 ( 0.000 -4.875 0.000) 4.875 4.415 ( 0.000 -12.068 0.000) 12.068 4.507 ( 0.000 -11.330 0.000) 11.330 4.514 ( 0.000 4.634 0.000) 4.634 4.567 ( 0.000 1.931 0.000) 1.931 4.612 ( 0.000 0.727 0.000) 0.727 4.680 ( 0.000 4.133 0.000) 4.133 4.706 ( 0.000 0.065 0.000) 0.065 4.752 ( 0.000 1.854 0.000) 1.854 4.773 ( 0.000 1.154 0.000) 1.154 4.804 ( 0.000 -2.823 0.000) 2.823 4.820 ( 0.000 0.605 0.000) 0.605 4.831 ( 0.000 7.988 0.000) 7.988 4.890 ( 0.000 -2.347 0.000) 2.347 4.958 ( 0.000 -1.790 0.000) 1.790 4.968 ( 0.000 -0.499 0.000) 0.499 5.049 ( 0.000 3.984 0.000) 3.984 5.104 ( 0.000 5.046 0.000) 5.046 5.167 ( 0.000 1.857 0.000) 1.857 5.335 ( 0.000 -3.065 0.000) 3.065 5.354 ( 0.000 8.027 0.000) 8.027 5.384 ( 0.000 -1.900 0.000) 1.900 5.396 ( 0.000 3.453 0.000) 3.453 5.487 ( 0.000 3.943 0.000) 3.943 5.521 ( 0.000 -0.621 0.000) 0.621 5.545 ( 0.000 -1.218 0.000) 1.218 5.709 ( 0.000 -3.839 0.000) 3.839 5.736 ( 0.000 3.659 0.000) 3.659 5.800 ( 0.000 -0.312 0.000) 0.312 5.848 ( 0.000 1.303 0.000) 1.303 5.953 ( 0.000 -0.204 0.000) 0.204 5.969 ( 0.000 -6.549 0.000) 6.549 5.990 ( 0.000 -1.691 0.000) 1.691 6.110 ( 0.000 -4.675 0.000) 4.675 6.166 ( 0.000 -3.045 0.000) 3.045 6.264 ( 0.000 -0.535 0.000) 0.535 6.331 ( 0.000 1.113 0.000) 1.113 6.356 ( 0.000 -0.496 0.000) 0.496 6.390 ( 0.000 -3.283 0.000) 3.283 6.396 ( 0.000 -1.540 0.000) 1.540 6.412 ( 0.000 -2.184 0.000) 2.184 6.421 ( 0.000 -1.912 0.000) 1.912 6.459 ( 0.000 2.423 0.000) 2.423 6.507 ( 0.000 -0.509 0.000) 0.509 6.523 ( 0.000 -1.934 0.000) 1.934 6.533 ( 0.000 0.631 0.000) 0.631 6.586 ( 0.000 -0.481 0.000) 0.481 6.613 ( 0.000 -2.063 0.000) 2.063 6.613 ( 0.000 2.733 0.000) 2.733 6.695 ( 0.000 1.766 0.000) 1.766 6.756 ( 0.000 3.978 0.000) 3.978 6.760 ( 0.000 0.246 0.000) 0.246 6.780 ( 0.000 3.543 0.000) 3.543 6.795 ( 0.000 5.661 0.000) 5.661 6.836 ( 0.000 0.716 0.000) 0.716 6.899 ( 0.000 -1.848 0.000) 1.848 6.911 ( 0.000 2.384 0.000) 2.384 7.054 ( 0.000 3.208 0.000) 3.208 7.069 ( 0.000 -0.474 0.000) 0.474 7.128 ( 0.000 0.538 0.000) 0.538 7.222 ( 0.000 2.640 0.000) 2.640 7.268 ( 0.000 -3.952 0.000) 3.952 7.284 ( 0.000 0.160 0.000) 0.160 7.346 ( 0.000 6.434 0.000) 6.434 7.367 ( 0.000 -0.258 0.000) 0.258 7.436 ( 0.000 -1.967 0.000) 1.967 7.725 ( 0.000 -1.898 0.000) 1.898 8.166 ( 0.000 1.223 0.000) 1.223 8.240 ( 0.000 1.410 0.000) 1.410 8.337 ( 0.000 -3.548 0.000) 3.548 8.563 ( 0.000 -6.027 0.000) 6.027 8.616 ( 0.000 -1.101 0.000) 1.101 8.634 ( 0.000 -0.581 0.000) 0.581 8.701 ( 0.000 1.537 0.000) 1.537 8.849 ( 0.000 -2.222 0.000) 2.222 10.364 ( 0.000 2.710 0.000) 2.710 10.493 ( 0.000 0.079 0.000) 0.079 10.529 ( 0.000 -0.183 0.000) 0.183 10.595 ( 0.000 -2.589 0.000) 2.589 10.600 ( 0.000 -1.157 0.000) 1.157 10.604 ( 0.000 -0.828 0.000) 0.828 10.679 ( 0.000 2.271 0.000) 2.271 10.696 ( 0.000 1.411 0.000) 1.411 10.922 ( 0.000 -0.370 0.000) 0.370 10.946 ( 0.000 -0.713 0.000) 0.713 11.023 ( 0.000 1.984 0.000) 1.984 11.161 ( 0.000 -1.803 0.000) 1.803 11.171 ( 0.000 0.806 0.000) 0.806 11.239 ( 0.000 -0.871 0.000) 0.871 11.390 ( 0.000 -0.138 0.000) 0.138 11.396 ( 0.000 -0.281 0.000) 0.281 13.846 ( 0.000 0.451 0.000) 0.451 13.852 ( 0.000 0.104 0.000) 0.104 13.895 ( 0.000 0.418 0.000) 0.418 13.917 ( 0.000 -0.116 0.000) 0.116 13.978 ( 0.000 3.513 0.000) 3.513 14.004 ( 0.000 3.093 0.000) 3.093 14.076 ( 0.000 -0.133 0.000) 0.133 14.076 ( 0.000 0.108 0.000) 0.108 14.134 ( 0.000 -0.643 0.000) 0.643 14.234 ( 0.000 -3.202 0.000) 3.202 14.244 ( 0.000 -3.259 0.000) 3.259 14.292 ( 0.000 -4.419 0.000) 4.419 14.420 ( 0.000 1.835 0.000) 1.835 14.426 ( 0.000 2.716 0.000) 2.716 14.429 ( 0.000 1.105 0.000) 1.105 14.458 ( 0.000 2.566 0.000) 2.566 14.552 ( 0.000 2.675 0.000) 2.675 14.576 ( 0.000 -3.888 0.000) 3.888 14.612 ( 0.000 -1.802 0.000) 1.802 14.624 ( 0.000 0.235 0.000) 0.235 14.711 ( 0.000 -1.835 0.000) 1.835 14.732 ( 0.000 3.634 0.000) 3.634 14.754 ( 0.000 1.853 0.000) 1.853 14.796 ( 0.000 -3.421 0.000) 3.421 22.856 ( 0.000 0.779 0.000) 0.779 22.875 ( 0.000 -0.021 0.000) 0.021 22.885 ( 0.000 -0.110 0.000) 0.110 22.885 ( 0.000 0.417 0.000) 0.417 22.901 ( 0.000 -0.141 0.000) 0.141 22.910 ( 0.000 -0.992 0.000) 0.992 22.933 ( 0.000 0.358 0.000) 0.358 22.941 ( 0.000 0.511 0.000) 0.511 24.408 ( 0.000 6.572 0.000) 6.572 24.643 ( 0.000 -0.174 0.000) 0.174 24.652 ( 0.000 -0.236 0.000) 0.236 24.774 ( 0.000 -2.910 0.000) 2.910 24.793 ( 0.000 1.406 0.000) 1.406 24.873 ( 0.000 -0.574 0.000) 0.574 24.874 ( 0.000 2.074 0.000) 2.074 25.027 ( 0.000 -2.842 0.000) 2.842 25.108 ( 0.000 1.513 0.000) 1.513 25.190 ( 0.000 -0.672 0.000) 0.672 25.220 ( 0.000 0.109 0.000) 0.109 25.267 ( 0.000 -2.091 0.000) 2.091 25.439 ( 0.000 -0.915 0.000) 0.915 25.470 ( 0.000 -0.811 0.000) 0.811 25.471 ( 0.000 6.126 0.000) 6.126 25.660 ( 0.000 -1.330 0.000) 1.330 25.773 ( 0.000 1.417 0.000) 1.417 25.896 ( 0.000 -1.531 0.000) 1.531 25.909 ( 0.000 3.353 0.000) 3.353 26.279 ( 0.000 0.602 0.000) 0.602 26.293 ( 0.000 2.733 0.000) 2.733 26.355 ( 0.000 -1.306 0.000) 1.306 26.471 ( 0.000 -7.780 0.000) 7.780 26.586 ( 0.000 -3.120 0.000) 3.120 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 18.428 11.450 0.000) 21.695 0.788 ( 19.713 18.450 0.000) 27.000 1.284 ( 32.162 27.483 0.000) 42.305 1.442 ( 6.185 -14.358 0.000) 15.633 1.524 ( 6.417 2.451 0.000) 6.869 1.657 ( -2.314 4.253 0.000) 4.841 1.710 ( 4.737 -2.965 0.000) 5.588 1.741 ( 0.302 2.147 0.000) 2.168 1.788 ( 0.351 -0.810 0.000) 0.883 1.834 ( -0.561 0.892 0.000) 1.054 1.866 ( -2.359 -7.258 0.000) 7.632 1.945 ( 2.581 -6.882 0.000) 7.350 1.970 ( -4.679 -2.652 0.000) 5.378 1.982 ( -5.202 0.870 0.000) 5.274 2.033 ( 0.324 -4.879 0.000) 4.889 2.084 ( -2.422 -0.075 0.000) 2.423 2.132 ( -3.681 -0.828 0.000) 3.773 2.160 ( 6.889 0.429 0.000) 6.902 2.210 ( 0.928 -0.541 0.000) 1.074 2.212 ( -2.910 -1.747 0.000) 3.394 2.241 ( 1.155 -3.271 0.000) 3.469 2.307 ( 2.828 2.060 0.000) 3.499 2.316 ( -4.261 1.002 0.000) 4.377 2.387 ( 1.382 1.400 0.000) 1.967 2.415 ( -0.298 0.415 0.000) 0.511 2.480 ( 3.172 5.054 0.000) 5.967 2.481 ( 0.213 -0.016 0.000) 0.214 2.491 ( -2.499 3.628 0.000) 4.406 2.506 ( 0.286 5.400 0.000) 5.408 2.597 ( -1.293 0.297 0.000) 1.327 2.649 ( -0.424 -1.522 0.000) 1.580 2.658 ( -1.775 1.146 0.000) 2.113 2.666 ( -0.310 0.797 0.000) 0.855 2.698 ( -2.468 -1.385 0.000) 2.830 2.759 ( 3.490 3.300 0.000) 4.804 2.788 ( -0.852 -0.973 0.000) 1.293 2.799 ( 2.210 -5.554 0.000) 5.978 2.813 ( 1.542 -2.718 0.000) 3.125 2.837 ( 2.459 7.141 0.000) 7.552 2.973 ( 0.094 0.037 0.000) 0.101 2.983 ( -0.017 -0.634 0.000) 0.634 3.095 ( -0.946 -10.813 0.000) 10.854 3.133 ( -0.726 1.132 0.000) 1.345 3.193 ( 0.667 -5.104 0.000) 5.147 3.262 ( 0.634 1.565 0.000) 1.689 3.317 ( 1.311 2.535 0.000) 2.854 3.364 ( -2.745 -0.035 0.000) 2.745 3.440 ( -5.601 0.476 0.000) 5.621 3.447 ( -1.619 2.950 0.000) 3.365 3.491 ( 0.389 -0.930 0.000) 1.008 3.547 ( 1.676 -0.647 0.000) 1.796 3.573 ( -3.904 1.497 0.000) 4.181 3.603 ( -0.837 5.927 0.000) 5.986 3.643 ( -1.498 1.087 0.000) 1.851 3.661 ( -0.577 0.173 0.000) 0.603 3.739 ( 3.436 -0.510 0.000) 3.474 3.775 ( 0.790 -0.113 0.000) 0.798 3.874 ( -1.713 -1.358 0.000) 2.186 3.968 ( -3.199 1.423 0.000) 3.501 3.974 ( -1.237 -0.892 0.000) 1.525 3.996 ( -2.833 -0.764 0.000) 2.934 4.023 ( -1.126 -1.258 0.000) 1.688 4.121 ( -8.001 1.102 0.000) 8.076 4.130 ( 4.178 0.516 0.000) 4.210 4.169 ( 0.983 2.581 0.000) 2.762 4.173 ( -6.143 -1.384 0.000) 6.297 4.256 ( 1.344 -1.261 0.000) 1.843 4.296 ( 2.050 -2.344 0.000) 3.114 4.316 ( -4.183 -0.461 0.000) 4.208 4.366 ( -0.643 -4.167 0.000) 4.216 4.383 ( 2.106 -0.213 0.000) 2.116 4.440 ( -4.096 -5.608 0.000) 6.945 4.481 ( -2.933 -6.403 0.000) 7.043 4.533 ( -1.339 3.103 0.000) 3.380 4.544 ( -9.875 2.813 0.000) 10.268 4.603 ( -4.273 0.391 0.000) 4.291 4.619 ( -7.001 -0.306 0.000) 7.008 4.667 ( 0.861 -1.106 0.000) 1.402 4.746 ( 2.532 -4.354 0.000) 5.037 4.774 ( -6.964 -1.646 0.000) 7.156 4.869 ( 2.382 0.182 0.000) 2.389 4.934 ( 9.026 -0.400 0.000) 9.035 4.971 ( -0.779 2.859 0.000) 2.963 4.972 ( 2.692 -1.988 0.000) 3.347 5.039 ( -4.687 3.233 0.000) 5.694 5.064 ( 10.695 -1.920 0.000) 10.866 5.111 ( 1.224 -0.537 0.000) 1.336 5.219 ( -3.198 -3.101 0.000) 4.454 5.235 ( 4.035 2.243 0.000) 4.617 5.321 ( -0.484 5.552 0.000) 5.573 5.428 ( -0.591 2.613 0.000) 2.679 5.454 ( 5.652 -0.504 0.000) 5.674 5.509 ( 1.776 -0.354 0.000) 1.811 5.588 ( 7.513 -0.132 0.000) 7.514 5.617 ( 2.332 -1.616 0.000) 2.837 5.699 ( 2.293 -0.878 0.000) 2.456 5.771 ( 2.844 3.483 0.000) 4.497 5.798 ( -3.125 1.157 0.000) 3.333 5.887 ( 3.209 0.696 0.000) 3.284 5.961 ( -0.210 -2.705 0.000) 2.713 5.978 ( 5.157 1.409 0.000) 5.346 5.993 ( -0.150 -3.507 0.000) 3.510 6.108 ( -1.507 -0.145 0.000) 1.514 6.144 ( 1.766 -3.182 0.000) 3.639 6.299 ( 2.494 0.123 0.000) 2.497 6.349 ( 0.642 -2.022 0.000) 2.121 6.350 ( -2.945 -0.174 0.000) 2.950 6.367 ( 0.218 -1.483 0.000) 1.498 6.417 ( -0.356 -0.106 0.000) 0.372 6.444 ( 0.474 -2.291 0.000) 2.340 6.466 ( 0.569 -4.363 0.000) 4.400 6.486 ( 2.711 1.708 0.000) 3.205 6.501 ( -0.656 -0.743 0.000) 0.992 6.510 ( 0.793 0.851 0.000) 1.163 6.537 ( -0.028 -3.543 0.000) 3.543 6.570 ( -0.419 -2.497 0.000) 2.532 6.604 ( -0.933 -3.535 0.000) 3.656 6.689 ( -0.490 0.661 0.000) 0.822 6.695 ( 3.324 1.919 0.000) 3.838 6.724 ( -3.752 3.863 0.000) 5.385 6.751 ( -2.618 3.610 0.000) 4.460 6.784 ( -0.561 3.974 0.000) 4.013 6.804 ( 2.623 -1.368 0.000) 2.959 6.847 ( 0.681 1.853 0.000) 1.975 6.874 ( -3.373 2.187 0.000) 4.020 6.923 ( 3.283 0.782 0.000) 3.375 6.936 ( -4.850 5.019 0.000) 6.979 7.063 ( -5.296 3.261 0.000) 6.220 7.108 ( 0.541 1.945 0.000) 2.019 7.188 ( 0.448 1.326 0.000) 1.399 7.314 ( 1.588 -0.324 0.000) 1.621 7.319 ( 2.754 -0.814 0.000) 2.871 7.349 ( 0.574 8.746 0.000) 8.765 7.393 ( 0.252 -4.742 0.000) 4.749 7.493 ( 8.152 -2.623 0.000) 8.564 7.792 ( 4.038 -5.339 0.000) 6.694 8.147 ( -1.882 1.413 0.000) 2.353 8.154 ( -9.833 7.469 0.000) 12.348 8.234 ( -2.039 1.503 0.000) 2.533 8.306 ( -2.661 -3.056 0.000) 4.052 8.625 ( 2.086 0.980 0.000) 2.304 8.699 ( -0.231 1.636 0.000) 1.652 8.869 ( 2.035 -2.752 0.000) 3.423 9.017 ( 6.225 -16.231 0.000) 17.384 10.383 ( 1.773 2.408 0.000) 2.990 10.531 ( 2.296 1.590 0.000) 2.793 10.567 ( -2.566 -0.130 0.000) 2.570 10.577 ( 2.474 -2.009 0.000) 3.187 10.603 ( 1.462 -1.281 0.000) 1.944 10.606 ( -0.323 -1.457 0.000) 1.493 10.664 ( -1.325 1.952 0.000) 2.359 10.695 ( -0.109 1.177 0.000) 1.183 10.983 ( 4.033 -1.404 0.000) 4.271 10.999 ( 3.696 -1.019 0.000) 3.834 11.056 ( 4.134 1.559 0.000) 4.418 11.147 ( -0.823 -0.847 0.000) 1.181 11.151 ( -1.955 0.877 0.000) 2.142 11.217 ( -2.131 -0.809 0.000) 2.279 11.335 ( -4.058 0.729 0.000) 4.122 11.390 ( -1.884 -0.743 0.000) 2.025 13.860 ( 1.496 0.145 0.000) 1.503 13.905 ( 2.954 -3.462 0.000) 4.551 13.961 ( 5.335 -1.084 0.000) 5.444 13.977 ( -0.294 2.309 0.000) 2.328 13.982 ( 6.789 -0.294 0.000) 6.796 14.002 ( -0.228 1.507 0.000) 1.524 14.052 ( -0.762 0.126 0.000) 0.772 14.109 ( 1.829 1.393 0.000) 2.300 14.119 ( -0.988 0.228 0.000) 1.014 14.250 ( -0.053 -2.656 0.000) 2.657 14.256 ( 0.789 -1.648 0.000) 1.827 14.288 ( 0.107 -3.893 0.000) 3.894 14.379 ( -4.938 1.987 0.000) 5.323 14.391 ( -1.582 1.711 0.000) 2.330 14.439 ( -0.645 2.252 0.000) 2.343 14.444 ( -0.227 1.086 0.000) 1.109 14.497 ( -3.419 1.465 0.000) 3.719 14.531 ( -1.962 2.698 0.000) 3.336 14.591 ( 0.355 -3.634 0.000) 3.651 14.601 ( -1.502 0.874 0.000) 1.738 14.696 ( -1.279 -1.678 0.000) 2.110 14.712 ( -1.585 1.914 0.000) 2.485 14.761 ( -0.740 1.283 0.000) 1.481 14.783 ( -1.197 -3.380 0.000) 3.586 22.856 ( 0.071 0.669 0.000) 0.673 22.868 ( -0.411 0.044 0.000) 0.413 22.887 ( 0.173 0.107 0.000) 0.203 22.891 ( 0.436 -0.029 0.000) 0.437 22.907 ( -0.295 -0.968 0.000) 1.012 22.908 ( 0.550 0.048 0.000) 0.552 22.926 ( -0.528 0.623 0.000) 0.817 22.939 ( -0.242 0.485 0.000) 0.542 24.421 ( 1.206 6.579 0.000) 6.688 24.562 ( -3.615 2.310 0.000) 4.290 24.722 ( -3.592 3.802 0.000) 5.231 24.740 ( -9.487 12.898 0.000) 16.011 24.754 ( 5.414 -2.574 0.000) 5.995 24.817 ( 2.531 -1.307 0.000) 2.849 24.900 ( 0.805 2.086 0.000) 2.236 24.978 ( 6.073 -2.436 0.000) 6.543 25.092 ( 2.184 -0.270 0.000) 2.201 25.175 ( -2.780 -2.203 0.000) 3.547 25.181 ( -3.442 0.193 0.000) 3.448 25.232 ( -2.805 -0.746 0.000) 2.902 25.301 ( -5.893 4.657 0.000) 7.511 25.399 ( -5.521 3.798 0.000) 6.701 25.554 ( 7.132 -2.751 0.000) 7.645 25.653 ( -2.452 -3.694 0.000) 4.434 25.819 ( 2.088 3.307 0.000) 3.911 25.894 ( 0.320 5.767 0.000) 5.776 26.005 ( 6.787 -1.514 0.000) 6.954 26.238 ( -2.043 0.394 0.000) 2.081 26.260 ( -3.523 4.614 0.000) 5.805 26.478 ( 0.009 -7.915 0.000) 7.915 26.623 ( 3.193 -4.145 0.000) 5.233 26.669 ( 10.422 -19.860 0.000) 22.429 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 22.056 6.363 0.000) 22.955 1.216 ( 21.430 8.277 0.000) 22.973 1.422 ( -17.146 4.824 0.000) 17.812 1.594 ( -1.189 -7.517 0.000) 7.611 1.671 ( 6.232 -0.022 0.000) 6.232 1.673 ( -4.567 -2.904 0.000) 5.412 1.738 ( -1.729 -0.999 0.000) 1.997 1.763 ( 3.988 3.360 0.000) 5.215 1.826 ( -1.290 1.120 0.000) 1.709 1.835 ( -1.307 -7.488 0.000) 7.601 1.842 ( -4.464 -4.832 0.000) 6.579 1.877 ( -2.059 -1.017 0.000) 2.297 1.943 ( 7.198 1.458 0.000) 7.344 1.955 ( -1.876 2.716 0.000) 3.301 2.057 ( 18.056 6.601 0.000) 19.225 2.058 ( -1.329 -1.416 0.000) 1.942 2.092 ( -4.629 -3.132 0.000) 5.589 2.149 ( 3.501 -2.117 0.000) 4.091 2.209 ( -2.140 -0.463 0.000) 2.190 2.266 ( 2.190 -3.432 0.000) 4.071 2.322 ( 3.840 1.925 0.000) 4.296 2.345 ( 1.010 2.884 0.000) 3.056 2.347 ( 5.405 -0.317 0.000) 5.414 2.407 ( -0.650 -0.369 0.000) 0.747 2.419 ( -1.288 3.590 0.000) 3.814 2.440 ( -1.777 1.340 0.000) 2.226 2.478 ( 0.414 3.270 0.000) 3.296 2.501 ( 0.775 -0.574 0.000) 0.964 2.530 ( 0.138 5.338 0.000) 5.340 2.551 ( -1.882 1.809 0.000) 2.610 2.603 ( -5.264 2.435 0.000) 5.800 2.609 ( -3.117 -0.986 0.000) 3.269 2.660 ( 0.181 2.281 0.000) 2.289 2.662 ( -0.079 0.739 0.000) 0.743 2.761 ( -0.170 -1.892 0.000) 1.899 2.783 ( -2.056 -3.305 0.000) 3.892 2.875 ( 5.858 -0.218 0.000) 5.862 2.875 ( 3.600 -1.147 0.000) 3.778 2.943 ( 5.036 4.181 0.000) 6.545 2.979 ( 1.786 3.176 0.000) 3.644 2.997 ( -0.479 -0.260 0.000) 0.545 3.123 ( 5.837 -6.611 0.000) 8.819 3.131 ( -3.564 0.295 0.000) 3.576 3.216 ( 1.193 -1.150 0.000) 1.657 3.221 ( -5.201 0.756 0.000) 5.256 3.287 ( -7.486 -1.920 0.000) 7.729 3.329 ( -2.086 -3.362 0.000) 3.957 3.349 ( 0.546 4.027 0.000) 4.064 3.366 ( 0.018 0.849 0.000) 0.850 3.404 ( -7.664 0.190 0.000) 7.667 3.542 ( 1.941 -0.651 0.000) 2.047 3.570 ( -0.878 -0.692 0.000) 1.118 3.620 ( 0.910 3.379 0.000) 3.499 3.640 ( -0.232 3.075 0.000) 3.084 3.662 ( 1.705 -1.497 0.000) 2.269 3.726 ( -2.198 1.066 0.000) 2.443 3.774 ( -0.373 -2.535 0.000) 2.563 3.854 ( -11.443 -0.209 0.000) 11.445 3.892 ( 1.789 -2.928 0.000) 3.431 3.913 ( -1.697 1.672 0.000) 2.383 3.944 ( -0.332 -0.901 0.000) 0.960 3.948 ( -0.797 -3.584 0.000) 3.672 4.029 ( 1.705 2.695 0.000) 3.189 4.100 ( -1.098 0.398 0.000) 1.167 4.172 ( -0.568 3.977 0.000) 4.017 4.176 ( -1.237 2.842 0.000) 3.099 4.197 ( -2.347 4.398 0.000) 4.985 4.222 ( -8.615 4.305 0.000) 9.630 4.320 ( 2.215 -2.047 0.000) 3.016 4.331 ( 2.571 3.418 0.000) 4.277 4.379 ( -0.337 -1.024 0.000) 1.078 4.421 ( -2.114 1.219 0.000) 2.441 4.443 ( 0.782 -1.511 0.000) 1.701 4.487 ( -1.300 0.225 0.000) 1.319 4.498 ( -2.795 -0.406 0.000) 2.825 4.511 ( -2.844 0.515 0.000) 2.890 4.587 ( 5.524 -4.177 0.000) 6.925 4.688 ( -3.553 0.235 0.000) 3.561 4.760 ( 4.088 -7.289 0.000) 8.358 4.796 ( 1.794 -6.799 0.000) 7.032 4.825 ( -5.398 -2.553 0.000) 5.971 4.841 ( -4.041 -2.453 0.000) 4.727 4.953 ( 0.036 -4.737 0.000) 4.738 4.983 ( -2.356 -2.906 0.000) 3.741 5.067 ( -1.186 0.800 0.000) 1.431 5.081 ( -0.256 4.558 0.000) 4.565 5.259 ( 6.499 -3.808 0.000) 7.533 5.298 ( 2.758 -3.147 0.000) 4.184 5.314 ( 6.779 1.649 0.000) 6.977 5.399 ( 5.748 2.587 0.000) 6.304 5.418 ( -1.380 1.081 0.000) 1.753 5.493 ( -2.774 1.009 0.000) 2.952 5.584 ( 6.280 -0.957 0.000) 6.352 5.611 ( 3.428 -3.068 0.000) 4.601 5.684 ( -2.679 -3.329 0.000) 4.273 5.715 ( -3.051 -4.749 0.000) 5.645 5.816 ( 3.874 2.939 0.000) 4.863 5.893 ( 8.525 5.966 0.000) 10.405 5.910 ( -3.383 -1.171 0.000) 3.580 5.970 ( 0.859 0.916 0.000) 1.256 6.001 ( 1.866 0.931 0.000) 2.086 6.037 ( -0.385 -0.679 0.000) 0.781 6.118 ( 1.853 0.177 0.000) 1.861 6.156 ( -1.027 -1.330 0.000) 1.680 6.284 ( -2.101 1.876 0.000) 2.817 6.288 ( -1.658 0.687 0.000) 1.795 6.384 ( 1.861 -0.815 0.000) 2.032 6.409 ( 0.399 0.561 0.000) 0.688 6.423 ( -2.139 -1.152 0.000) 2.430 6.447 ( 4.807 -0.800 0.000) 4.873 6.457 ( 2.079 -2.245 0.000) 3.060 6.459 ( -4.209 -1.125 0.000) 4.357 6.490 ( -1.863 -0.797 0.000) 2.026 6.538 ( 2.687 -0.127 0.000) 2.690 6.551 ( -4.108 -3.256 0.000) 5.242 6.565 ( 4.235 2.322 0.000) 4.830 6.589 ( -1.312 -0.129 0.000) 1.318 6.654 ( -1.057 -1.073 0.000) 1.506 6.669 ( -5.193 2.486 0.000) 5.757 6.670 ( -1.237 -0.854 0.000) 1.503 6.742 ( 2.052 3.297 0.000) 3.883 6.771 ( -0.551 4.043 0.000) 4.080 6.820 ( -0.026 -0.914 0.000) 0.915 6.838 ( -0.142 1.324 0.000) 1.331 6.846 ( -0.592 2.337 0.000) 2.410 6.848 ( -3.527 4.135 0.000) 5.435 6.963 ( 0.445 2.320 0.000) 2.362 6.982 ( -1.980 2.565 0.000) 3.240 7.192 ( 4.756 1.830 0.000) 5.096 7.210 ( 1.205 0.356 0.000) 1.257 7.308 ( -0.683 3.572 0.000) 3.637 7.337 ( -1.671 6.723 0.000) 6.928 7.378 ( 2.030 -2.063 0.000) 2.895 7.397 ( 0.117 -4.525 0.000) 4.526 7.695 ( 9.546 -5.411 0.000) 10.973 7.826 ( -2.195 -6.579 0.000) 6.935 8.052 ( -0.531 5.154 0.000) 5.181 8.093 ( -3.119 2.452 0.000) 3.967 8.221 ( 0.433 -0.965 0.000) 1.057 8.250 ( -2.358 -2.091 0.000) 3.152 8.666 ( 1.698 1.823 0.000) 2.492 8.690 ( -0.704 1.849 0.000) 1.979 8.931 ( 4.003 -4.651 0.000) 6.136 9.016 ( -3.558 -8.822 0.000) 9.512 10.433 ( 3.094 1.740 0.000) 3.550 10.503 ( -3.533 0.879 0.000) 3.641 10.579 ( 1.379 -0.719 0.000) 1.555 10.584 ( 1.295 0.665 0.000) 1.456 10.593 ( -0.807 -1.761 0.000) 1.937 10.629 ( -2.036 1.868 0.000) 2.763 10.669 ( 2.559 -0.129 0.000) 2.562 10.692 ( -0.239 0.330 0.000) 0.408 11.040 ( 2.534 0.472 0.000) 2.577 11.081 ( 3.968 -1.172 0.000) 4.138 11.098 ( -2.976 0.959 0.000) 3.127 11.150 ( 3.066 1.326 0.000) 3.341 11.157 ( -3.559 -0.960 0.000) 3.686 11.192 ( 6.599 0.030 0.000) 6.599 11.239 ( -5.059 1.761 0.000) 5.357 11.318 ( -5.090 -0.713 0.000) 5.139 13.903 ( 2.560 -0.145 0.000) 2.565 13.954 ( -2.073 0.198 0.000) 2.082 13.958 ( 2.134 -3.964 0.000) 4.502 13.990 ( -1.019 -1.792 0.000) 2.061 14.056 ( 1.044 1.037 0.000) 1.471 14.070 ( 2.910 0.487 0.000) 2.951 14.094 ( 2.080 -0.127 0.000) 2.084 14.146 ( 1.223 3.624 0.000) 3.825 14.168 ( 7.919 1.157 0.000) 8.003 14.213 ( -2.985 -1.599 0.000) 3.386 14.232 ( -1.374 2.106 0.000) 2.514 14.310 ( 0.703 -1.436 0.000) 1.599 14.332 ( -0.159 -2.963 0.000) 2.967 14.355 ( -3.334 -1.606 0.000) 3.700 14.387 ( -2.871 -1.160 0.000) 3.096 14.410 ( -2.587 -0.429 0.000) 2.622 14.461 ( 0.106 1.185 0.000) 1.190 14.486 ( -2.048 2.594 0.000) 3.305 14.602 ( 1.529 1.888 0.000) 2.430 14.614 ( 1.245 -1.777 0.000) 2.170 14.669 ( -1.173 -1.334 0.000) 1.776 14.672 ( -1.941 1.087 0.000) 2.225 14.744 ( -0.409 -0.031 0.000) 0.410 14.754 ( -1.319 -2.558 0.000) 2.878 22.858 ( 0.118 0.411 0.000) 0.428 22.862 ( -0.238 0.182 0.000) 0.300 22.892 ( 0.327 -0.494 0.000) 0.593 22.900 ( -0.395 -0.855 0.000) 0.942 22.901 ( 0.575 0.344 0.000) 0.670 22.914 ( -0.628 0.567 0.000) 0.846 22.920 ( 0.628 0.257 0.000) 0.678 22.932 ( -0.474 0.420 0.000) 0.633 24.454 ( 1.935 6.157 0.000) 6.454 24.499 ( -2.586 4.604 0.000) 5.280 24.648 ( -0.831 10.237 0.000) 10.270 24.665 ( -1.968 7.017 0.000) 7.288 24.858 ( 4.165 -4.585 0.000) 6.194 24.884 ( 2.040 -3.956 0.000) 4.451 24.954 ( 4.281 -0.585 0.000) 4.320 25.032 ( -1.725 -2.711 0.000) 3.213 25.108 ( -2.366 -0.589 0.000) 2.438 25.111 ( -2.598 0.885 0.000) 2.745 25.153 ( 2.806 -1.464 0.000) 3.165 25.188 ( -1.267 0.208 0.000) 1.284 25.222 ( -0.954 3.947 0.000) 4.060 25.282 ( -5.405 1.688 0.000) 5.662 25.611 ( 0.642 -5.872 0.000) 5.907 25.652 ( -0.123 -7.545 0.000) 7.546 25.889 ( 4.682 5.439 0.000) 7.177 25.921 ( 1.163 5.162 0.000) 5.291 26.052 ( 0.672 6.804 0.000) 6.837 26.149 ( -6.868 7.857 0.000) 10.435 26.310 ( 7.490 -4.326 0.000) 8.649 26.439 ( -4.275 -6.714 0.000) 7.960 26.696 ( 3.508 -7.274 0.000) 8.076 26.744 ( -0.577 -12.560 0.000) 12.573 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 19.711 0.000) 19.711 0.977 ( 0.000 24.701 0.000) 24.701 1.061 ( 0.000 -18.862 0.000) 18.862 1.377 ( 0.000 -17.192 0.000) 17.192 1.510 ( 0.000 3.969 0.000) 3.969 1.599 ( 0.000 2.000 0.000) 2.000 1.726 ( 0.000 19.711 0.000) 19.711 1.761 ( 0.000 0.221 0.000) 0.221 1.775 ( 0.000 -1.360 0.000) 1.360 1.795 ( 0.000 6.386 0.000) 6.386 1.861 ( 0.000 2.843 0.000) 2.843 1.921 ( 0.000 -3.520 0.000) 3.520 1.955 ( 0.000 5.216 0.000) 5.216 1.994 ( 0.000 -1.730 0.000) 1.730 2.010 ( 0.000 -2.715 0.000) 2.715 2.053 ( 0.000 -0.014 0.000) 0.014 2.073 ( 0.000 -2.248 0.000) 2.248 2.158 ( 0.000 3.787 0.000) 3.787 2.209 ( 0.000 -5.417 0.000) 5.417 2.215 ( 0.000 -2.225 0.000) 2.225 2.279 ( 0.000 2.321 0.000) 2.321 2.353 ( 0.000 4.693 0.000) 4.693 2.382 ( 0.000 -0.054 0.000) 0.054 2.419 ( 0.000 -1.346 0.000) 1.346 2.427 ( 0.000 -0.754 0.000) 0.754 2.433 ( 0.000 -3.182 0.000) 3.182 2.474 ( 0.000 2.056 0.000) 2.056 2.536 ( 0.000 -8.036 0.000) 8.036 2.539 ( 0.000 -4.157 0.000) 4.157 2.562 ( 0.000 -1.991 0.000) 1.991 2.627 ( 0.000 4.973 0.000) 4.973 2.642 ( 0.000 -1.236 0.000) 1.236 2.645 ( 0.000 -2.286 0.000) 2.286 2.666 ( 0.000 -4.211 0.000) 4.211 2.676 ( 0.000 -6.224 0.000) 6.224 2.715 ( 0.000 -4.131 0.000) 4.131 2.791 ( 0.000 5.932 0.000) 5.932 2.854 ( 0.000 4.116 0.000) 4.116 2.897 ( 0.000 -5.294 0.000) 5.294 2.903 ( 0.000 -2.563 0.000) 2.563 3.047 ( 0.000 12.331 0.000) 12.331 3.054 ( 0.000 1.210 0.000) 1.210 3.099 ( 0.000 1.804 0.000) 1.804 3.249 ( 0.000 3.677 0.000) 3.677 3.282 ( 0.000 0.053 0.000) 0.053 3.319 ( 0.000 -10.125 0.000) 10.125 3.349 ( 0.000 3.919 0.000) 3.919 3.403 ( 0.000 -2.099 0.000) 2.099 3.521 ( 0.000 0.613 0.000) 0.613 3.522 ( 0.000 0.027 0.000) 0.027 3.535 ( 0.000 3.075 0.000) 3.075 3.606 ( 0.000 -4.190 0.000) 4.190 3.653 ( 0.000 -0.054 0.000) 0.054 3.664 ( 0.000 -1.382 0.000) 1.382 3.703 ( 0.000 2.132 0.000) 2.132 3.718 ( 0.000 1.687 0.000) 1.687 3.903 ( 0.000 8.677 0.000) 8.677 3.948 ( 0.000 1.055 0.000) 1.055 3.956 ( 0.000 0.061 0.000) 0.061 3.967 ( 0.000 5.752 0.000) 5.752 3.987 ( 0.000 1.260 0.000) 1.260 3.997 ( 0.000 -2.063 0.000) 2.063 4.057 ( 0.000 -4.281 0.000) 4.281 4.152 ( 0.000 -0.756 0.000) 0.756 4.166 ( 0.000 -0.789 0.000) 0.789 4.180 ( 0.000 -1.552 0.000) 1.552 4.187 ( 0.000 -10.134 0.000) 10.134 4.188 ( 0.000 -3.696 0.000) 3.696 4.269 ( 0.000 1.762 0.000) 1.762 4.277 ( 0.000 0.338 0.000) 0.338 4.321 ( 0.000 -3.777 0.000) 3.777 4.331 ( 0.000 -6.446 0.000) 6.446 4.587 ( 0.000 2.973 0.000) 2.973 4.619 ( 0.000 -0.443 0.000) 0.443 4.627 ( 0.000 4.495 0.000) 4.495 4.719 ( 0.000 -4.679 0.000) 4.679 4.722 ( 0.000 1.742 0.000) 1.742 4.763 ( 0.000 -2.139 0.000) 2.139 4.777 ( 0.000 1.331 0.000) 1.331 4.779 ( 0.000 4.863 0.000) 4.863 4.818 ( 0.000 -3.387 0.000) 3.387 4.858 ( 0.000 3.171 0.000) 3.171 4.864 ( 0.000 -3.299 0.000) 3.299 4.918 ( 0.000 -3.045 0.000) 3.045 5.025 ( 0.000 5.350 0.000) 5.350 5.090 ( 0.000 -0.802 0.000) 0.802 5.201 ( 0.000 4.927 0.000) 4.927 5.243 ( 0.000 5.204 0.000) 5.204 5.274 ( 0.000 -3.273 0.000) 3.273 5.330 ( 0.000 -3.985 0.000) 3.985 5.473 ( 0.000 3.912 0.000) 3.912 5.498 ( 0.000 7.401 0.000) 7.401 5.509 ( 0.000 -0.748 0.000) 0.748 5.536 ( 0.000 0.546 0.000) 0.546 5.547 ( 0.000 1.137 0.000) 1.137 5.619 ( 0.000 -5.842 0.000) 5.842 5.794 ( 0.000 1.824 0.000) 1.824 5.800 ( 0.000 0.374 0.000) 0.374 5.863 ( 0.000 0.331 0.000) 0.331 5.881 ( 0.000 -2.533 0.000) 2.533 5.967 ( 0.000 2.802 0.000) 2.802 5.972 ( 0.000 0.511 0.000) 0.511 6.019 ( 0.000 -4.324 0.000) 4.324 6.064 ( 0.000 -6.827 0.000) 6.827 6.279 ( 0.000 1.637 0.000) 1.637 6.325 ( 0.000 -3.293 0.000) 3.293 6.343 ( 0.000 -0.777 0.000) 0.777 6.354 ( 0.000 -0.479 0.000) 0.479 6.354 ( 0.000 0.395 0.000) 0.395 6.377 ( 0.000 -1.497 0.000) 1.497 6.413 ( 0.000 0.838 0.000) 0.838 6.445 ( 0.000 -2.374 0.000) 2.374 6.511 ( 0.000 0.744 0.000) 0.744 6.536 ( 0.000 -0.918 0.000) 0.918 6.565 ( 0.000 -1.053 0.000) 1.053 6.571 ( 0.000 -0.902 0.000) 0.902 6.589 ( 0.000 6.522 0.000) 6.522 6.673 ( 0.000 -0.755 0.000) 0.755 6.709 ( 0.000 1.927 0.000) 1.927 6.753 ( 0.000 -1.415 0.000) 1.415 6.816 ( 0.000 2.204 0.000) 2.204 6.827 ( 0.000 1.136 0.000) 1.136 6.847 ( 0.000 0.600 0.000) 0.600 6.866 ( 0.000 -1.518 0.000) 1.518 6.891 ( 0.000 4.065 0.000) 4.065 6.935 ( 0.000 -0.504 0.000) 0.504 7.072 ( 0.000 0.863 0.000) 0.863 7.085 ( 0.000 0.070 0.000) 0.070 7.146 ( 0.000 1.614 0.000) 1.614 7.193 ( 0.000 -3.572 0.000) 3.572 7.268 ( 0.000 1.920 0.000) 1.920 7.286 ( 0.000 -0.176 0.000) 0.176 7.366 ( 0.000 0.531 0.000) 0.531 7.393 ( 0.000 -2.309 0.000) 2.309 7.510 ( 0.000 9.932 0.000) 9.932 7.659 ( 0.000 -5.762 0.000) 5.762 8.201 ( 0.000 2.674 0.000) 2.674 8.263 ( 0.000 -4.014 0.000) 4.014 8.291 ( 0.000 4.569 0.000) 4.569 8.414 ( 0.000 -8.499 0.000) 8.499 8.612 ( 0.000 0.230 0.000) 0.230 8.621 ( 0.000 -0.674 0.000) 0.674 8.741 ( 0.000 2.751 0.000) 2.751 8.797 ( 0.000 -3.167 0.000) 3.167 10.429 ( 0.000 4.053 0.000) 4.053 10.488 ( 0.000 -1.350 0.000) 1.350 10.525 ( 0.000 -0.159 0.000) 0.159 10.540 ( 0.000 -2.530 0.000) 2.530 10.588 ( 0.000 -0.192 0.000) 0.192 10.591 ( 0.000 -0.489 0.000) 0.489 10.712 ( 0.000 1.108 0.000) 1.108 10.716 ( 0.000 0.590 0.000) 0.590 10.920 ( 0.000 0.259 0.000) 0.259 10.931 ( 0.000 -0.815 0.000) 0.815 11.067 ( 0.000 2.709 0.000) 2.709 11.118 ( 0.000 -2.732 0.000) 2.732 11.192 ( 0.000 1.361 0.000) 1.361 11.218 ( 0.000 -1.400 0.000) 1.400 11.389 ( 0.000 -0.015 0.000) 0.015 11.391 ( 0.000 -0.243 0.000) 0.243 13.853 ( 0.000 0.245 0.000) 0.245 13.854 ( 0.000 0.063 0.000) 0.063 13.904 ( 0.000 0.547 0.000) 0.547 13.913 ( 0.000 -0.363 0.000) 0.363 14.053 ( 0.000 1.346 0.000) 1.346 14.066 ( 0.000 5.748 0.000) 5.748 14.067 ( 0.000 -0.592 0.000) 0.592 14.108 ( 0.000 3.890 0.000) 3.890 14.135 ( 0.000 1.019 0.000) 1.019 14.168 ( 0.000 -4.931 0.000) 4.931 14.173 ( 0.000 -3.004 0.000) 3.004 14.199 ( 0.000 -5.497 0.000) 5.497 14.454 ( 0.000 1.470 0.000) 1.470 14.459 ( 0.000 2.086 0.000) 2.086 14.461 ( 0.000 0.873 0.000) 0.873 14.497 ( 0.000 -0.473 0.000) 0.473 14.525 ( 0.000 0.408 0.000) 0.408 14.569 ( 0.000 -2.702 0.000) 2.702 14.612 ( 0.000 3.371 0.000) 3.371 14.645 ( 0.000 2.503 0.000) 2.503 14.667 ( 0.000 -2.776 0.000) 2.776 14.717 ( 0.000 -4.729 0.000) 4.729 14.781 ( 0.000 1.480 0.000) 1.480 14.784 ( 0.000 1.009 0.000) 1.009 22.873 ( 0.000 1.018 0.000) 1.018 22.877 ( 0.000 0.222 0.000) 0.222 22.882 ( 0.000 -0.243 0.000) 0.243 22.892 ( 0.000 -1.044 0.000) 1.044 22.893 ( 0.000 0.349 0.000) 0.349 22.898 ( 0.000 -0.240 0.000) 0.240 22.941 ( 0.000 0.432 0.000) 0.432 22.946 ( 0.000 -0.011 0.000) 0.011 24.556 ( 0.000 8.606 0.000) 8.606 24.642 ( 0.000 0.112 0.000) 0.112 24.647 ( 0.000 -0.329 0.000) 0.329 24.694 ( 0.000 -6.013 0.000) 6.013 24.825 ( 0.000 1.859 0.000) 1.859 24.855 ( 0.000 -1.352 0.000) 1.352 24.919 ( 0.000 2.712 0.000) 2.712 24.972 ( 0.000 -3.042 0.000) 3.042 25.135 ( 0.000 1.614 0.000) 1.614 25.167 ( 0.000 -1.707 0.000) 1.707 25.225 ( 0.000 0.418 0.000) 0.418 25.238 ( 0.000 -1.095 0.000) 1.095 25.432 ( 0.000 0.325 0.000) 0.325 25.449 ( 0.000 -1.298 0.000) 1.298 25.573 ( 0.000 4.348 0.000) 4.348 25.629 ( 0.000 -2.134 0.000) 2.134 25.810 ( 0.000 2.476 0.000) 2.476 25.857 ( 0.000 -2.511 0.000) 2.511 26.024 ( 0.000 9.497 0.000) 9.497 26.231 ( 0.000 -11.304 0.000) 11.304 26.296 ( 0.000 1.315 0.000) 1.315 26.325 ( 0.000 -1.751 0.000) 1.751 26.415 ( 0.000 4.118 0.000) 4.118 26.508 ( 0.000 -5.106 0.000) 5.106 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 12.304 16.346 0.000) 20.459 1.148 ( 8.500 -17.142 0.000) 19.134 1.158 ( 13.161 20.856 0.000) 24.661 1.492 ( 8.772 -8.870 0.000) 12.475 1.580 ( 6.507 -3.857 0.000) 7.564 1.644 ( 2.508 -7.150 0.000) 7.578 1.753 ( -1.995 0.028 0.000) 1.995 1.766 ( -2.798 7.558 0.000) 8.060 1.766 ( -0.567 -1.334 0.000) 1.449 1.862 ( 4.041 5.169 0.000) 6.561 1.870 ( 0.420 2.727 0.000) 2.759 1.921 ( 2.910 13.583 0.000) 13.892 1.928 ( -0.282 -3.875 0.000) 3.886 1.975 ( 1.616 4.349 0.000) 4.640 2.020 ( -2.926 1.928 0.000) 3.505 2.076 ( -0.682 -3.719 0.000) 3.781 2.107 ( 3.452 -3.869 0.000) 5.186 2.125 ( -1.791 3.401 0.000) 3.844 2.176 ( -0.700 -3.132 0.000) 3.210 2.183 ( -1.883 -2.389 0.000) 3.042 2.246 ( 0.730 4.675 0.000) 4.732 2.339 ( -2.814 0.943 0.000) 2.968 2.388 ( 2.740 4.880 0.000) 5.597 2.416 ( -0.623 -0.220 0.000) 0.661 2.424 ( -0.127 2.601 0.000) 2.604 2.462 ( 1.497 -1.911 0.000) 2.428 2.509 ( -2.454 -5.601 0.000) 6.115 2.523 ( 7.306 -3.424 0.000) 8.068 2.564 ( 0.553 -1.975 0.000) 2.051 2.583 ( -2.191 5.989 0.000) 6.377 2.595 ( 2.447 -2.124 0.000) 3.241 2.635 ( -0.230 -4.092 0.000) 4.099 2.666 ( -0.245 -6.401 0.000) 6.406 2.674 ( 0.036 -1.424 0.000) 1.424 2.693 ( 0.710 -3.249 0.000) 3.326 2.703 ( 0.337 -2.602 0.000) 2.624 2.820 ( 2.709 4.860 0.000) 5.564 2.848 ( -0.132 2.916 0.000) 2.919 2.893 ( -0.549 -3.348 0.000) 3.393 2.923 ( 2.360 -5.175 0.000) 5.687 3.038 ( -0.589 3.920 0.000) 3.964 3.068 ( 1.028 13.838 0.000) 13.877 3.104 ( 1.514 -3.987 0.000) 4.265 3.194 ( -3.157 4.084 0.000) 5.162 3.252 ( -2.342 -1.979 0.000) 3.066 3.296 ( -2.046 -8.419 0.000) 8.664 3.395 ( 2.859 4.070 0.000) 4.974 3.443 ( -4.973 0.723 0.000) 5.025 3.449 ( 3.005 -1.886 0.000) 3.548 3.483 ( -2.373 -3.448 0.000) 4.186 3.506 ( -4.221 2.633 0.000) 4.975 3.562 ( -5.054 -2.532 0.000) 5.653 3.670 ( 0.210 1.551 0.000) 1.565 3.693 ( 0.526 -0.263 0.000) 0.588 3.704 ( -0.431 3.036 0.000) 3.066 3.729 ( 3.257 -0.540 0.000) 3.301 3.815 ( -3.682 5.810 0.000) 6.878 3.915 ( -4.358 4.773 0.000) 6.463 3.923 ( -4.481 -4.673 0.000) 6.474 3.980 ( -1.230 -2.830 0.000) 3.086 3.986 ( 0.224 3.551 0.000) 3.558 4.043 ( -0.428 3.932 0.000) 3.955 4.105 ( -8.228 -5.808 0.000) 10.072 4.120 ( 2.216 -3.395 0.000) 4.055 4.177 ( 2.234 2.392 0.000) 3.273 4.204 ( 3.581 2.221 0.000) 4.213 4.236 ( 4.290 0.434 0.000) 4.312 4.247 ( 5.274 -2.868 0.000) 6.004 4.264 ( 3.943 -2.035 0.000) 4.437 4.298 ( 3.833 -0.432 0.000) 3.857 4.315 ( 1.438 -5.410 0.000) 5.598 4.344 ( 0.868 -4.944 0.000) 5.020 4.486 ( -6.044 3.478 0.000) 6.973 4.560 ( -5.464 -4.148 0.000) 6.860 4.602 ( -3.352 3.351 0.000) 4.740 4.614 ( -7.719 1.866 0.000) 7.941 4.630 ( -7.109 5.060 0.000) 8.726 4.676 ( -4.459 0.030 0.000) 4.460 4.698 ( -3.613 -2.074 0.000) 4.166 4.718 ( -9.055 -3.929 0.000) 9.871 4.869 ( 0.771 0.425 0.000) 0.880 4.899 ( 0.367 -2.705 0.000) 2.730 4.966 ( 11.081 1.333 0.000) 11.161 5.009 ( 10.468 -3.200 0.000) 10.946 5.030 ( -6.288 3.176 0.000) 7.045 5.071 ( -11.739 -0.918 0.000) 11.775 5.119 ( -3.806 2.402 0.000) 4.501 5.168 ( 2.996 -2.597 0.000) 3.965 5.300 ( 5.063 4.129 0.000) 6.533 5.362 ( 2.760 -1.905 0.000) 3.354 5.474 ( -1.547 1.639 0.000) 2.254 5.494 ( 0.270 -1.033 0.000) 1.067 5.506 ( 1.137 6.325 0.000) 6.427 5.571 ( 1.831 -0.720 0.000) 1.968 5.579 ( 3.483 -1.775 0.000) 3.909 5.627 ( 0.361 -6.044 0.000) 6.055 5.827 ( 3.922 3.936 0.000) 5.557 5.865 ( 2.340 1.279 0.000) 2.667 5.879 ( 1.563 -0.096 0.000) 1.566 5.910 ( 1.930 -3.192 0.000) 3.730 5.991 ( 2.446 3.253 0.000) 4.070 5.996 ( 3.321 2.323 0.000) 4.053 6.067 ( 3.368 -4.583 0.000) 5.687 6.070 ( 1.278 -4.159 0.000) 4.351 6.306 ( 1.876 0.751 0.000) 2.021 6.326 ( -0.312 -1.100 0.000) 1.144 6.362 ( 2.032 1.325 0.000) 2.426 6.363 ( -0.516 1.365 0.000) 1.459 6.396 ( 1.494 -2.507 0.000) 2.919 6.400 ( 2.254 -2.436 0.000) 3.319 6.420 ( 1.373 1.196 0.000) 1.821 6.460 ( 2.223 -2.501 0.000) 3.346 6.496 ( -1.223 -0.216 0.000) 1.242 6.505 ( -2.245 -0.658 0.000) 2.339 6.538 ( -2.116 -0.330 0.000) 2.141 6.559 ( -1.239 -1.965 0.000) 2.323 6.589 ( 0.011 5.399 0.000) 5.399 6.671 ( -1.332 -2.962 0.000) 3.247 6.741 ( 2.862 2.785 0.000) 3.993 6.781 ( 1.815 -1.476 0.000) 2.339 6.785 ( -3.248 2.305 0.000) 3.983 6.797 ( -2.922 1.020 0.000) 3.094 6.863 ( -2.060 3.503 0.000) 4.064 6.886 ( 2.653 2.234 0.000) 3.468 6.896 ( -2.982 -0.149 0.000) 2.986 6.920 ( 4.601 -1.153 0.000) 4.743 7.025 ( -3.135 4.207 0.000) 5.246 7.079 ( -2.732 -1.409 0.000) 3.074 7.162 ( 2.373 3.991 0.000) 4.643 7.236 ( -1.260 3.420 0.000) 3.645 7.253 ( 4.050 -5.662 0.000) 6.961 7.291 ( 0.507 -2.278 0.000) 2.334 7.365 ( 0.090 1.859 0.000) 1.862 7.425 ( 4.182 -4.182 0.000) 5.914 7.521 ( 0.416 9.788 0.000) 9.797 7.683 ( 1.535 -7.351 0.000) 7.509 8.184 ( -1.568 2.654 0.000) 3.082 8.224 ( -5.711 2.284 0.000) 6.150 8.242 ( -1.860 -3.576 0.000) 4.031 8.255 ( -6.541 -0.491 0.000) 6.559 8.664 ( 3.891 3.668 0.000) 5.347 8.742 ( 0.111 3.064 0.000) 3.066 8.778 ( 6.851 -9.389 0.000) 11.623 8.806 ( 0.929 -3.738 0.000) 3.852 10.442 ( 1.192 3.838 0.000) 4.019 10.515 ( 0.761 -4.000 0.000) 4.072 10.559 ( 3.546 1.503 0.000) 3.851 10.570 ( -1.653 0.424 0.000) 1.706 10.583 ( -0.882 -1.017 0.000) 1.346 10.584 ( 3.881 -1.165 0.000) 4.052 10.697 ( -1.278 1.377 0.000) 1.879 10.709 ( -0.748 0.131 0.000) 0.759 10.971 ( 4.230 0.038 0.000) 4.230 10.980 ( 4.115 -0.888 0.000) 4.209 11.088 ( 2.519 1.872 0.000) 3.139 11.122 ( 0.939 -1.724 0.000) 1.963 11.172 ( -1.884 1.382 0.000) 2.336 11.198 ( -1.993 -1.308 0.000) 2.384 11.352 ( -3.045 1.070 0.000) 3.227 11.372 ( -2.275 -1.097 0.000) 2.525 13.862 ( 1.073 0.133 0.000) 1.082 13.869 ( 1.269 -0.800 0.000) 1.500 13.962 ( 5.203 0.507 0.000) 5.228 13.973 ( 5.786 -0.634 0.000) 5.821 14.012 ( -2.848 1.129 0.000) 3.064 14.023 ( -2.504 0.036 0.000) 2.504 14.087 ( 0.422 4.238 0.000) 4.259 14.140 ( 0.624 2.111 0.000) 2.201 14.149 ( 2.913 2.626 0.000) 3.922 14.180 ( 0.090 -4.543 0.000) 4.544 14.194 ( 1.690 -3.660 0.000) 4.031 14.215 ( 2.252 -3.806 0.000) 4.422 14.424 ( -4.471 2.609 0.000) 5.176 14.424 ( -2.754 1.850 0.000) 3.317 14.450 ( -2.187 -0.659 0.000) 2.284 14.473 ( -4.515 -2.081 0.000) 4.972 14.491 ( -0.315 2.186 0.000) 2.209 14.538 ( -0.348 -2.445 0.000) 2.470 14.590 ( -1.895 3.531 0.000) 4.007 14.636 ( -0.502 2.656 0.000) 2.703 14.653 ( -1.009 -2.613 0.000) 2.801 14.708 ( -0.691 -4.381 0.000) 4.435 14.755 ( -1.875 2.107 0.000) 2.820 14.775 ( -1.361 -0.020 0.000) 1.361 22.871 ( -0.113 0.928 0.000) 0.935 22.872 ( -0.299 0.346 0.000) 0.458 22.880 ( -0.111 -0.496 0.000) 0.509 22.889 ( -0.231 -0.990 0.000) 1.017 22.899 ( 0.558 0.502 0.000) 0.750 22.906 ( 0.648 -0.248 0.000) 0.694 22.937 ( -0.408 0.539 0.000) 0.676 22.943 ( -0.296 -0.080 0.000) 0.307 24.571 ( 1.360 8.916 0.000) 9.019 24.619 ( -0.722 3.726 0.000) 3.796 24.691 ( 2.655 -3.885 0.000) 4.705 24.717 ( 1.991 -6.415 0.000) 6.717 24.814 ( 0.008 5.576 0.000) 5.576 24.898 ( -2.563 3.224 0.000) 4.119 24.911 ( 3.615 -4.723 0.000) 5.948 24.929 ( -2.154 0.005 0.000) 2.154 25.101 ( -0.572 1.411 0.000) 1.523 25.134 ( -2.463 -2.052 0.000) 3.206 25.192 ( -2.746 0.965 0.000) 2.911 25.213 ( -2.144 -1.182 0.000) 2.449 25.401 ( -3.281 5.603 0.000) 6.493 25.481 ( -6.915 4.874 0.000) 8.460 25.491 ( 2.518 -4.139 0.000) 4.845 25.572 ( -5.345 -4.885 0.000) 7.241 25.890 ( 6.335 4.100 0.000) 7.546 25.960 ( 8.272 -3.320 0.000) 8.914 26.048 ( 1.858 10.765 0.000) 10.924 26.259 ( 1.605 -10.552 0.000) 10.673 26.271 ( -1.468 3.728 0.000) 4.006 26.394 ( 5.295 -10.237 0.000) 11.525 26.397 ( -1.784 5.411 0.000) 5.698 26.520 ( 0.833 -6.724 0.000) 6.775 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 18.584 11.185 0.000) 21.690 1.389 ( 13.976 -12.750 0.000) 18.918 1.410 ( 10.468 12.041 0.000) 15.955 1.539 ( -13.498 6.249 0.000) 14.874 1.649 ( 0.380 -7.992 0.000) 8.001 1.672 ( -7.909 1.547 0.000) 8.059 1.697 ( 3.866 -0.245 0.000) 3.874 1.708 ( -3.334 -2.064 0.000) 3.921 1.718 ( -4.112 -7.092 0.000) 8.198 1.756 ( 3.067 -3.688 0.000) 4.796 1.845 ( -3.338 0.476 0.000) 3.372 1.855 ( -6.147 -1.120 0.000) 6.248 1.983 ( 1.790 2.830 0.000) 3.348 1.990 ( 0.767 1.979 0.000) 2.123 2.029 ( -2.573 -1.794 0.000) 3.137 2.036 ( -3.209 -2.662 0.000) 4.170 2.142 ( 2.976 1.653 0.000) 3.404 2.189 ( 6.736 3.620 0.000) 7.647 2.197 ( 2.429 -3.609 0.000) 4.351 2.208 ( -1.983 0.364 0.000) 2.016 2.326 ( 4.993 0.075 0.000) 4.994 2.354 ( 1.855 -1.802 0.000) 2.586 2.389 ( -1.274 1.610 0.000) 2.053 2.435 ( -4.341 -3.226 0.000) 5.408 2.484 ( 9.329 11.383 0.000) 14.717 2.489 ( 4.276 3.472 0.000) 5.508 2.518 ( 1.437 1.157 0.000) 1.845 2.543 ( -1.447 2.814 0.000) 3.165 2.572 ( 1.709 4.386 0.000) 4.707 2.574 ( -2.504 -0.802 0.000) 2.629 2.630 ( 1.623 3.864 0.000) 4.191 2.650 ( -1.877 1.127 0.000) 2.189 2.658 ( 1.061 -3.273 0.000) 3.441 2.678 ( -1.076 -1.746 0.000) 2.051 2.707 ( 1.524 -4.311 0.000) 4.572 2.714 ( -0.116 -3.542 0.000) 3.544 2.874 ( 3.726 0.764 0.000) 3.803 2.891 ( 3.419 3.706 0.000) 5.043 2.940 ( 4.001 -6.722 0.000) 7.823 2.970 ( 1.008 -3.582 0.000) 3.721 3.060 ( 3.931 3.704 0.000) 5.401 3.095 ( 4.724 7.364 0.000) 8.749 3.146 ( -2.206 2.262 0.000) 3.160 3.164 ( 2.151 -2.496 0.000) 3.295 3.201 ( -2.620 -3.052 0.000) 4.022 3.266 ( 0.302 -5.241 0.000) 5.249 3.313 ( -13.309 4.539 0.000) 14.062 3.384 ( -10.346 -2.240 0.000) 10.585 3.400 ( 2.097 2.811 0.000) 3.507 3.439 ( 0.443 4.537 0.000) 4.559 3.486 ( 2.937 -6.510 0.000) 7.142 3.510 ( 1.647 -2.996 0.000) 3.418 3.649 ( 0.326 1.313 0.000) 1.353 3.668 ( -1.623 -0.055 0.000) 1.624 3.717 ( -3.471 5.185 0.000) 6.240 3.758 ( -2.548 2.569 0.000) 3.618 3.784 ( -0.035 3.540 0.000) 3.540 3.815 ( -12.211 -3.981 0.000) 12.844 3.823 ( 2.865 -4.762 0.000) 5.557 3.865 ( -1.499 -4.619 0.000) 4.856 3.956 ( -1.940 2.948 0.000) 3.530 3.975 ( -4.015 4.271 0.000) 5.862 4.024 ( -0.044 -3.291 0.000) 3.291 4.060 ( -3.357 -4.205 0.000) 5.381 4.255 ( 1.911 5.580 0.000) 5.898 4.266 ( 2.956 4.832 0.000) 5.665 4.288 ( -0.796 2.323 0.000) 2.455 4.309 ( -0.242 1.484 0.000) 1.504 4.320 ( 1.893 5.353 0.000) 5.678 4.376 ( -1.954 2.062 0.000) 2.841 4.404 ( 5.408 1.142 0.000) 5.528 4.415 ( 4.077 -2.958 0.000) 5.037 4.447 ( -0.318 0.133 0.000) 0.345 4.478 ( -6.370 -0.051 0.000) 6.370 4.491 ( 3.265 -5.603 0.000) 6.485 4.499 ( -2.536 0.145 0.000) 2.540 4.515 ( 0.474 3.757 0.000) 3.787 4.635 ( -0.094 -2.600 0.000) 2.602 4.650 ( -0.124 -8.259 0.000) 8.260 4.694 ( 2.994 -3.658 0.000) 4.727 4.772 ( -11.598 0.401 0.000) 11.605 4.813 ( -5.070 0.028 0.000) 5.070 4.855 ( -5.703 -7.101 0.000) 9.107 4.857 ( -3.179 -4.763 0.000) 5.726 5.147 ( 4.382 2.646 0.000) 5.119 5.154 ( 2.301 5.438 0.000) 5.905 5.196 ( 5.918 -3.005 0.000) 6.637 5.236 ( 1.381 -3.618 0.000) 3.872 5.379 ( 2.506 4.929 0.000) 5.530 5.433 ( 4.381 0.154 0.000) 4.383 5.442 ( -2.416 2.180 0.000) 3.254 5.492 ( -1.184 -2.061 0.000) 2.377 5.572 ( 4.272 0.415 0.000) 4.292 5.582 ( 1.840 0.618 0.000) 1.941 5.623 ( -0.286 -3.129 0.000) 3.142 5.624 ( -0.965 -4.803 0.000) 4.899 5.877 ( 1.042 3.687 0.000) 3.831 5.899 ( -0.702 0.427 0.000) 0.822 5.931 ( 1.054 -2.813 0.000) 3.004 5.936 ( 2.119 -1.863 0.000) 2.821 6.061 ( 3.047 3.761 0.000) 4.841 6.061 ( 2.833 3.159 0.000) 4.243 6.105 ( 1.943 -1.395 0.000) 2.392 6.121 ( 1.223 -2.655 0.000) 2.924 6.304 ( -0.304 1.262 0.000) 1.298 6.328 ( -2.367 2.860 0.000) 3.713 6.348 ( 1.505 -3.656 0.000) 3.953 6.383 ( -1.995 -2.881 0.000) 3.504 6.393 ( 1.230 1.388 0.000) 1.854 6.430 ( 1.796 -2.068 0.000) 2.739 6.445 ( -3.460 0.046 0.000) 3.460 6.469 ( -1.818 -2.177 0.000) 2.836 6.491 ( 3.414 3.818 0.000) 5.122 6.516 ( -0.331 1.008 0.000) 1.061 6.535 ( 4.230 -0.612 0.000) 4.274 6.555 ( 1.497 -2.589 0.000) 2.991 6.601 ( 2.268 1.564 0.000) 2.755 6.636 ( -1.481 -2.372 0.000) 2.797 6.683 ( -5.912 2.514 0.000) 6.425 6.704 ( -5.912 0.515 0.000) 5.935 6.799 ( 2.699 2.125 0.000) 3.435 6.815 ( 1.526 0.094 0.000) 1.529 6.833 ( -0.920 2.231 0.000) 2.413 6.847 ( -1.704 0.390 0.000) 1.748 6.921 ( 0.922 4.532 0.000) 4.625 6.957 ( -3.059 5.042 0.000) 5.897 6.977 ( 1.010 -1.076 0.000) 1.475 7.007 ( -2.786 -0.300 0.000) 2.802 7.226 ( 2.005 2.283 0.000) 3.038 7.233 ( 0.349 2.544 0.000) 2.568 7.293 ( 0.615 -5.012 0.000) 5.050 7.301 ( 0.167 -4.298 0.000) 4.301 7.416 ( 4.796 7.026 0.000) 8.506 7.502 ( -2.692 9.425 0.000) 9.802 7.563 ( 7.756 -8.403 0.000) 11.436 7.679 ( -2.848 -9.352 0.000) 9.777 8.136 ( -1.529 3.923 0.000) 4.210 8.146 ( -1.761 3.161 0.000) 3.619 8.193 ( -0.876 -2.243 0.000) 2.408 8.203 ( -1.566 -2.931 0.000) 3.323 8.724 ( 1.844 4.778 0.000) 5.121 8.743 ( -0.214 3.939 0.000) 3.945 8.832 ( 1.388 -5.588 0.000) 5.758 8.847 ( 0.565 -8.520 0.000) 8.539 10.476 ( 2.152 2.802 0.000) 3.533 10.525 ( -2.513 1.545 0.000) 2.950 10.531 ( 1.040 -3.036 0.000) 3.210 10.558 ( -1.455 -1.944 0.000) 2.428 10.625 ( 2.555 2.144 0.000) 3.336 10.656 ( 2.572 -1.246 0.000) 2.858 10.666 ( -1.690 1.843 0.000) 2.501 10.690 ( -1.068 -0.704 0.000) 1.279 11.051 ( 3.491 0.671 0.000) 3.555 11.064 ( 3.777 -0.797 0.000) 3.860 11.119 ( -3.162 1.210 0.000) 3.386 11.139 ( -3.532 -1.004 0.000) 3.672 11.172 ( 4.812 1.058 0.000) 4.927 11.187 ( 5.559 -0.614 0.000) 5.593 11.272 ( -4.669 1.721 0.000) 4.976 11.299 ( -4.785 -1.278 0.000) 4.953 13.899 ( 2.400 -0.168 0.000) 2.406 13.908 ( 2.522 -1.428 0.000) 2.898 13.954 ( -2.844 0.160 0.000) 2.848 13.965 ( -2.974 -1.047 0.000) 3.153 14.081 ( 4.132 0.702 0.000) 4.191 14.092 ( 4.352 -0.366 0.000) 4.367 14.096 ( 0.382 3.219 0.000) 3.242 14.161 ( -1.610 -3.543 0.000) 3.892 14.191 ( 6.187 1.847 0.000) 6.457 14.217 ( 3.215 3.766 0.000) 4.951 14.234 ( 2.223 -2.261 0.000) 3.171 14.277 ( 3.376 -2.477 0.000) 4.187 14.319 ( -4.303 2.062 0.000) 4.771 14.339 ( -5.552 0.021 0.000) 5.552 14.355 ( -6.124 -1.670 0.000) 6.348 14.371 ( -4.771 -3.030 0.000) 5.652 14.503 ( 1.404 3.043 0.000) 3.351 14.544 ( -2.405 3.637 0.000) 4.360 14.563 ( 2.144 -3.280 0.000) 3.919 14.611 ( -2.203 -2.963 0.000) 3.692 14.660 ( 1.853 2.217 0.000) 2.890 14.706 ( 0.866 -2.530 0.000) 2.674 14.709 ( -2.561 2.240 0.000) 3.403 14.738 ( -1.975 -0.861 0.000) 2.154 22.868 ( -0.069 0.516 0.000) 0.521 22.869 ( -0.118 0.719 0.000) 0.729 22.880 ( 0.093 -0.718 0.000) 0.724 22.884 ( -0.271 -0.873 0.000) 0.914 22.912 ( 0.696 0.621 0.000) 0.932 22.921 ( 0.724 -0.246 0.000) 0.765 22.926 ( -0.634 0.640 0.000) 0.901 22.934 ( -0.571 -0.184 0.000) 0.600 24.600 ( 1.089 9.039 0.000) 9.104 24.611 ( -0.230 7.144 0.000) 7.147 24.742 ( 1.906 -6.269 0.000) 6.553 24.752 ( 0.859 -5.740 0.000) 5.804 24.823 ( 0.783 7.758 0.000) 7.797 24.846 ( -1.561 5.353 0.000) 5.576 24.927 ( 1.285 -2.642 0.000) 2.938 24.954 ( -0.147 -5.809 0.000) 5.811 25.105 ( 0.141 0.456 0.000) 0.477 25.124 ( 2.249 -1.511 0.000) 2.709 25.136 ( -2.427 1.707 0.000) 2.968 25.169 ( -1.952 -1.799 0.000) 2.654 25.332 ( -2.223 8.011 0.000) 8.314 25.353 ( -4.494 5.770 0.000) 7.314 25.480 ( -1.972 -7.645 0.000) 7.895 25.496 ( -1.871 -9.211 0.000) 9.399 26.011 ( 4.834 7.603 0.000) 9.010 26.068 ( -0.604 10.030 0.000) 10.048 26.136 ( 7.938 -3.263 0.000) 8.583 26.252 ( -2.988 -7.022 0.000) 7.631 26.277 ( 2.284 6.618 0.000) 7.001 26.342 ( -3.405 6.783 0.000) 7.590 26.488 ( 3.358 -13.952 0.000) 14.350 26.526 ( -0.545 -10.524 0.000) 10.538 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 0.000 22.208) 22.208 0.501 ( 0.000 0.000 22.157) 22.157 1.054 ( 0.000 0.000 43.687) 43.687 1.281 ( 0.000 0.000 -11.461) 11.461 1.504 ( 0.000 0.000 -17.207) 17.207 1.626 ( 0.000 0.000 1.529) 1.529 1.689 ( 0.000 0.000 1.153) 1.153 1.792 ( 0.000 0.000 0.726) 0.726 1.816 ( 0.000 0.000 3.046) 3.046 1.832 ( 0.000 0.000 -3.486) 3.486 1.883 ( 0.000 0.000 14.049) 14.049 1.951 ( 0.000 0.000 1.293) 1.293 1.965 ( 0.000 0.000 -4.988) 4.988 2.003 ( 0.000 0.000 0.750) 0.750 2.055 ( 0.000 0.000 -0.459) 0.459 2.139 ( 0.000 0.000 -1.639) 1.639 2.157 ( 0.000 0.000 0.510) 0.510 2.226 ( 0.000 0.000 1.940) 1.940 2.237 ( 0.000 0.000 -1.269) 1.269 2.248 ( 0.000 0.000 -1.613) 1.613 2.250 ( 0.000 0.000 0.177) 0.177 2.300 ( 0.000 0.000 -4.848) 4.848 2.325 ( 0.000 0.000 4.400) 4.400 2.374 ( 0.000 0.000 -4.640) 4.640 2.391 ( 0.000 0.000 1.621) 1.621 2.393 ( 0.000 0.000 -0.761) 0.761 2.463 ( 0.000 0.000 3.097) 3.097 2.530 ( 0.000 0.000 4.880) 4.880 2.535 ( 0.000 0.000 4.964) 4.964 2.557 ( 0.000 0.000 0.785) 0.785 2.640 ( 0.000 0.000 1.837) 1.837 2.671 ( 0.000 0.000 0.730) 0.730 2.686 ( 0.000 0.000 1.176) 1.176 2.709 ( 0.000 0.000 -2.074) 2.074 2.724 ( 0.000 0.000 0.355) 0.355 2.738 ( 0.000 0.000 -3.443) 3.443 2.767 ( 0.000 0.000 -2.800) 2.800 2.898 ( 0.000 0.000 3.067) 3.067 2.908 ( 0.000 0.000 7.457) 7.457 2.922 ( 0.000 0.000 -2.640) 2.640 2.988 ( 0.000 0.000 -6.347) 6.347 3.132 ( 0.000 0.000 -4.605) 4.605 3.214 ( 0.000 0.000 0.109) 0.109 3.282 ( 0.000 0.000 0.955) 0.955 3.323 ( 0.000 0.000 -5.439) 5.439 3.345 ( 0.000 0.000 -2.065) 2.065 3.386 ( 0.000 0.000 3.515) 3.515 3.428 ( 0.000 0.000 4.980) 4.980 3.442 ( 0.000 0.000 0.932) 0.932 3.484 ( 0.000 0.000 -1.170) 1.170 3.590 ( 0.000 0.000 -3.304) 3.304 3.623 ( 0.000 0.000 6.636) 6.636 3.631 ( 0.000 0.000 -2.298) 2.298 3.650 ( 0.000 0.000 6.577) 6.577 3.722 ( 0.000 0.000 0.711) 0.711 3.777 ( 0.000 0.000 9.029) 9.029 3.829 ( 0.000 0.000 3.335) 3.335 3.889 ( 0.000 0.000 -0.442) 0.442 3.995 ( 0.000 0.000 0.726) 0.726 4.023 ( 0.000 0.000 0.764) 0.764 4.025 ( 0.000 0.000 2.494) 2.494 4.026 ( 0.000 0.000 -2.614) 2.614 4.041 ( 0.000 0.000 -7.559) 7.559 4.158 ( 0.000 0.000 -1.714) 1.714 4.164 ( 0.000 0.000 7.448) 7.448 4.184 ( 0.000 0.000 -2.239) 2.239 4.263 ( 0.000 0.000 -8.153) 8.153 4.306 ( 0.000 0.000 -2.679) 2.679 4.312 ( 0.000 0.000 -11.273) 11.273 4.335 ( 0.000 0.000 2.685) 2.685 4.382 ( 0.000 0.000 1.138) 1.138 4.491 ( 0.000 0.000 -4.244) 4.244 4.575 ( 0.000 0.000 -0.895) 0.895 4.582 ( 0.000 0.000 -0.430) 0.430 4.648 ( 0.000 0.000 0.079) 0.079 4.666 ( 0.000 0.000 0.740) 0.740 4.678 ( 0.000 0.000 0.521) 0.521 4.707 ( 0.000 0.000 0.758) 0.758 4.779 ( 0.000 0.000 -3.261) 3.261 4.783 ( 0.000 0.000 3.461) 3.461 4.808 ( 0.000 0.000 5.187) 5.187 4.868 ( 0.000 0.000 -2.732) 2.732 4.885 ( 0.000 0.000 1.579) 1.579 4.962 ( 0.000 0.000 -3.004) 3.004 4.974 ( 0.000 0.000 -1.430) 1.430 5.093 ( 0.000 0.000 4.277) 4.277 5.110 ( 0.000 0.000 -0.218) 0.218 5.119 ( 0.000 0.000 -5.255) 5.255 5.137 ( 0.000 0.000 -2.270) 2.270 5.308 ( 0.000 0.000 -5.486) 5.486 5.401 ( 0.000 0.000 0.025) 0.025 5.402 ( 0.000 0.000 2.766) 2.766 5.432 ( 0.000 0.000 -6.351) 6.351 5.507 ( 0.000 0.000 4.840) 4.840 5.569 ( 0.000 0.000 -2.570) 2.570 5.608 ( 0.000 0.000 2.844) 2.844 5.780 ( 0.000 0.000 4.213) 4.213 5.836 ( 0.000 0.000 2.727) 2.727 5.841 ( 0.000 0.000 0.779) 0.779 5.909 ( 0.000 0.000 -2.154) 2.154 6.002 ( 0.000 0.000 -0.289) 0.289 6.122 ( 0.000 0.000 3.616) 3.616 6.123 ( 0.000 0.000 -1.771) 1.771 6.131 ( 0.000 0.000 -4.893) 4.893 6.265 ( 0.000 0.000 -3.561) 3.561 6.327 ( 0.000 0.000 -2.601) 2.601 6.330 ( 0.000 0.000 -3.481) 3.481 6.376 ( 0.000 0.000 -3.246) 3.246 6.398 ( 0.000 0.000 2.001) 2.001 6.447 ( 0.000 0.000 0.463) 0.463 6.479 ( 0.000 0.000 2.073) 2.073 6.504 ( 0.000 0.000 2.582) 2.582 6.506 ( 0.000 0.000 -1.640) 1.640 6.559 ( 0.000 0.000 0.027) 0.027 6.562 ( 0.000 0.000 -0.874) 0.874 6.572 ( 0.000 0.000 -0.729) 0.729 6.580 ( 0.000 0.000 -0.825) 0.825 6.620 ( 0.000 0.000 -4.499) 4.499 6.630 ( 0.000 0.000 -2.537) 2.537 6.638 ( 0.000 0.000 -1.263) 1.263 6.763 ( 0.000 0.000 3.451) 3.451 6.775 ( 0.000 0.000 1.632) 1.632 6.781 ( 0.000 0.000 3.803) 3.803 6.828 ( 0.000 0.000 -1.461) 1.461 6.868 ( 0.000 0.000 -1.282) 1.282 6.874 ( 0.000 0.000 -0.427) 0.427 6.890 ( 0.000 0.000 -1.919) 1.919 6.976 ( 0.000 0.000 -2.753) 2.753 7.172 ( 0.000 0.000 0.329) 0.329 7.190 ( 0.000 0.000 -0.282) 0.282 7.270 ( 0.000 0.000 -1.173) 1.173 7.270 ( 0.000 0.000 -0.985) 0.985 7.358 ( 0.000 0.000 2.889) 2.889 7.382 ( 0.000 0.000 0.837) 0.837 7.418 ( 0.000 0.000 0.162) 0.162 7.437 ( 0.000 0.000 -0.923) 0.923 8.041 ( 0.000 0.000 12.673) 12.673 8.264 ( 0.000 0.000 6.171) 6.171 8.301 ( 0.000 0.000 9.004) 9.004 8.545 ( 0.000 0.000 -5.384) 5.384 8.575 ( 0.000 0.000 -5.242) 5.242 8.575 ( 0.000 0.000 16.283) 16.283 8.676 ( 0.000 0.000 -2.300) 2.300 9.511 ( 0.000 0.000 -20.045) 20.045 10.457 ( 0.000 0.000 5.726) 5.726 10.487 ( 0.000 0.000 -0.282) 0.282 10.512 ( 0.000 0.000 -1.172) 1.172 10.552 ( 0.000 0.000 -3.327) 3.327 10.599 ( 0.000 0.000 -1.397) 1.397 10.642 ( 0.000 0.000 0.568) 0.568 10.649 ( 0.000 0.000 -0.050) 0.050 10.674 ( 0.000 0.000 -0.514) 0.514 10.927 ( 0.000 0.000 0.084) 0.084 10.972 ( 0.000 0.000 -1.928) 1.928 10.989 ( 0.000 0.000 2.793) 2.793 11.130 ( 0.000 0.000 -3.044) 3.044 11.209 ( 0.000 0.000 3.363) 3.363 11.284 ( 0.000 0.000 2.092) 2.092 11.368 ( 0.000 0.000 -2.606) 2.606 11.370 ( 0.000 0.000 -1.717) 1.717 13.838 ( 0.000 0.000 0.105) 0.105 13.848 ( 0.000 0.000 -0.107) 0.107 13.878 ( 0.000 0.000 -1.020) 1.020 13.893 ( 0.000 0.000 -1.458) 1.458 13.952 ( 0.000 0.000 0.395) 0.395 13.969 ( 0.000 0.000 -0.235) 0.235 14.122 ( 0.000 0.000 3.580) 3.580 14.169 ( 0.000 0.000 1.420) 1.420 14.193 ( 0.000 0.000 -0.450) 0.450 14.283 ( 0.000 0.000 1.109) 1.109 14.289 ( 0.000 0.000 0.637) 0.637 14.326 ( 0.000 0.000 -3.622) 3.622 14.332 ( 0.000 0.000 0.167) 0.167 14.387 ( 0.000 0.000 2.587) 2.587 14.393 ( 0.000 0.000 -0.805) 0.805 14.447 ( 0.000 0.000 0.577) 0.577 14.483 ( 0.000 0.000 4.221) 4.221 14.544 ( 0.000 0.000 1.551) 1.551 14.612 ( 0.000 0.000 -0.921) 0.921 14.637 ( 0.000 0.000 -0.614) 0.614 14.650 ( 0.000 0.000 -1.223) 1.223 14.661 ( 0.000 0.000 -3.008) 3.008 14.778 ( 0.000 0.000 2.617) 2.617 14.882 ( 0.000 0.000 -1.466) 1.466 22.855 ( 0.000 0.000 0.609) 0.609 22.876 ( 0.000 0.000 -0.055) 0.055 22.878 ( 0.000 0.000 -0.089) 0.089 22.892 ( 0.000 0.000 -0.768) 0.768 22.912 ( 0.000 0.000 0.577) 0.577 22.925 ( 0.000 0.000 0.164) 0.164 22.928 ( 0.000 0.000 0.202) 0.202 22.932 ( 0.000 0.000 0.039) 0.039 24.366 ( 0.000 0.000 1.851) 1.851 24.470 ( 0.000 0.000 -1.786) 1.786 24.681 ( 0.000 0.000 2.958) 2.958 24.695 ( 0.000 0.000 1.204) 1.204 24.765 ( 0.000 0.000 -1.250) 1.250 24.803 ( 0.000 0.000 -0.136) 0.136 24.838 ( 0.000 0.000 -1.003) 1.003 24.848 ( 0.000 0.000 -2.455) 2.455 25.108 ( 0.000 0.000 3.399) 3.399 25.159 ( 0.000 0.000 -0.246) 0.246 25.269 ( 0.000 0.000 -2.555) 2.555 25.286 ( 0.000 0.000 -2.794) 2.794 25.479 ( 0.000 0.000 2.633) 2.633 25.491 ( 0.000 0.000 1.237) 1.237 25.579 ( 0.000 0.000 12.550) 12.550 25.606 ( 0.000 0.000 -3.816) 3.816 25.714 ( 0.000 0.000 -7.404) 7.404 25.909 ( 0.000 0.000 6.894) 6.894 26.061 ( 0.000 0.000 1.899) 1.899 26.208 ( 0.000 0.000 -4.551) 4.551 26.215 ( 0.000 0.000 -0.778) 0.778 26.543 ( 0.000 0.000 -6.123) 6.123 26.574 ( 0.000 0.000 2.066) 2.066 26.711 ( 0.000 0.000 -2.725) 2.725 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 21.329 0.000 13.937) 25.479 0.815 ( 18.263 0.000 17.116) 25.030 1.321 ( 25.904 0.000 27.809) 38.004 1.401 ( 10.455 0.000 -8.688) 13.594 1.577 ( 5.362 0.000 -11.349) 12.552 1.649 ( 1.872 0.000 -1.142) 2.193 1.694 ( 0.614 0.000 0.870) 1.065 1.780 ( -2.701 0.000 -2.411) 3.621 1.798 ( 0.641 0.000 -0.245) 0.686 1.836 ( -0.369 0.000 -0.548) 0.661 1.872 ( -3.089 0.000 -3.603) 4.746 1.881 ( 0.282 0.000 12.576) 12.579 1.975 ( -3.818 0.000 0.283) 3.829 2.064 ( -8.175 0.000 -1.531) 8.317 2.083 ( -3.115 0.000 0.782) 3.212 2.109 ( 1.808 0.000 -0.391) 1.850 2.111 ( 5.797 0.000 0.377) 5.810 2.172 ( -3.494 0.000 1.492) 3.800 2.215 ( -2.043 0.000 0.434) 2.088 2.268 ( 4.256 0.000 -2.756) 5.070 2.275 ( 0.428 0.000 4.490) 4.510 2.303 ( 1.713 0.000 1.047) 2.008 2.327 ( -2.426 0.000 -0.978) 2.616 2.378 ( -0.366 0.000 -0.909) 0.980 2.418 ( 0.523 0.000 -1.601) 1.684 2.418 ( 2.661 0.000 -1.698) 3.156 2.436 ( 2.989 0.000 0.188) 2.995 2.518 ( -2.632 0.000 0.185) 2.639 2.527 ( 1.085 0.000 4.407) 4.539 2.569 ( -2.748 0.000 3.723) 4.627 2.602 ( -0.675 0.000 2.322) 2.418 2.654 ( -1.740 0.000 0.027) 1.740 2.684 ( -1.144 0.000 1.323) 1.749 2.705 ( 0.246 0.000 -3.115) 3.125 2.738 ( -0.438 0.000 0.367) 0.572 2.750 ( 2.586 0.000 -3.241) 4.147 2.791 ( 3.233 0.000 -0.799) 3.330 2.875 ( -1.288 0.000 3.922) 4.128 2.878 ( -2.528 0.000 -1.082) 2.750 2.969 ( 3.648 0.000 2.303) 4.315 3.000 ( 2.505 0.000 0.778) 2.623 3.132 ( 0.330 0.000 -4.383) 4.395 3.220 ( -3.633 0.000 1.229) 3.836 3.226 ( 1.648 0.000 -1.734) 2.392 3.260 ( -6.928 0.000 -0.738) 6.967 3.303 ( 1.772 0.000 0.542) 1.853 3.406 ( -2.762 0.000 4.844) 5.576 3.431 ( 2.338 0.000 1.912) 3.020 3.452 ( -1.014 0.000 1.229) 1.593 3.543 ( 3.441 0.000 1.736) 3.854 3.578 ( -0.965 0.000 -2.330) 2.522 3.612 ( -0.341 0.000 4.042) 4.056 3.614 ( -5.139 0.000 3.797) 6.390 3.624 ( -3.530 0.000 7.322) 8.128 3.653 ( 1.837 0.000 -0.885) 2.039 3.793 ( 1.585 0.000 2.606) 3.050 3.808 ( -2.046 0.000 1.627) 2.614 3.908 ( 0.734 0.000 0.445) 0.858 3.918 ( -6.878 0.000 -2.954) 7.485 3.961 ( -0.521 0.000 -0.521) 0.737 3.983 ( -4.943 0.000 -0.915) 5.027 4.023 ( -4.689 0.000 -6.081) 7.679 4.065 ( -4.024 0.000 2.012) 4.499 4.122 ( -3.585 0.000 -1.240) 3.794 4.123 ( 3.577 0.000 -1.212) 3.777 4.191 ( -1.312 0.000 0.301) 1.346 4.208 ( 0.337 0.000 -1.760) 1.792 4.258 ( -6.078 0.000 -5.981) 8.527 4.343 ( 2.422 0.000 -0.539) 2.482 4.360 ( -9.321 0.000 1.179) 9.396 4.363 ( 1.377 0.000 4.523) 4.728 4.428 ( 1.424 0.000 -2.716) 3.067 4.486 ( -7.384 0.000 -2.866) 7.921 4.558 ( -4.635 0.000 -0.591) 4.673 4.585 ( -1.364 0.000 1.000) 1.691 4.628 ( -5.583 0.000 2.367) 6.064 4.693 ( 2.142 0.000 0.994) 2.361 4.716 ( -1.170 0.000 2.815) 3.048 4.741 ( -0.863 0.000 -1.824) 2.018 4.830 ( 1.697 0.000 -2.770) 3.248 4.869 ( 1.950 0.000 1.183) 2.281 4.872 ( 2.038 0.000 -3.687) 4.212 4.965 ( 1.194 0.000 1.450) 1.878 4.973 ( -1.956 0.000 -0.502) 2.019 4.996 ( 4.723 0.000 -5.029) 6.899 5.080 ( -3.303 0.000 0.227) 3.311 5.100 ( 9.844 0.000 -0.991) 9.894 5.173 ( 6.164 0.000 1.087) 6.259 5.193 ( -7.865 0.000 -4.728) 9.177 5.241 ( 8.115 0.000 -0.827) 8.157 5.416 ( 2.746 0.000 -0.930) 2.899 5.456 ( 0.847 0.000 -4.404) 4.485 5.461 ( 3.073 0.000 0.609) 3.133 5.535 ( 9.306 0.000 -2.367) 9.603 5.672 ( 4.971 0.000 2.072) 5.385 5.695 ( 3.700 0.000 1.024) 3.839 5.738 ( -1.311 0.000 2.290) 2.639 5.785 ( -5.639 0.000 -2.044) 5.998 5.902 ( 1.288 0.000 0.876) 1.558 5.960 ( 5.014 0.000 -0.038) 5.014 5.992 ( 0.877 0.000 0.916) 1.269 6.082 ( -1.917 0.000 -1.849) 2.663 6.102 ( -2.088 0.000 4.026) 4.535 6.152 ( 2.006 0.000 -1.090) 2.283 6.287 ( 0.417 0.000 -1.462) 1.520 6.332 ( 0.368 0.000 -3.606) 3.624 6.339 ( 1.516 0.000 -3.781) 4.073 6.365 ( -1.366 0.000 -3.261) 3.536 6.375 ( -1.236 0.000 1.860) 2.233 6.468 ( 0.765 0.000 1.720) 1.882 6.471 ( -4.147 0.000 -1.996) 4.602 6.493 ( 0.593 0.000 1.139) 1.284 6.509 ( -0.905 0.000 -0.803) 1.209 6.538 ( -2.590 0.000 -2.005) 3.276 6.553 ( 0.266 0.000 1.276) 1.303 6.596 ( 0.257 0.000 -2.216) 2.231 6.602 ( 3.792 0.000 -7.628) 8.519 6.628 ( -0.165 0.000 -1.554) 1.563 6.652 ( 0.654 0.000 -0.725) 0.976 6.653 ( 0.934 0.000 -0.241) 0.964 6.719 ( -1.842 0.000 2.890) 3.427 6.764 ( -1.378 0.000 1.758) 2.234 6.795 ( -2.372 0.000 -1.241) 2.677 6.838 ( -2.591 0.000 -1.160) 2.838 6.855 ( 0.071 0.000 -1.776) 1.778 6.875 ( -0.945 0.000 -1.743) 1.983 6.883 ( 3.475 0.000 1.621) 3.834 6.994 ( 0.471 0.000 -0.199) 0.512 7.137 ( -2.069 0.000 2.260) 3.064 7.180 ( 0.889 0.000 -0.201) 0.912 7.242 ( -0.901 0.000 1.479) 1.732 7.314 ( -1.409 0.000 -0.290) 1.439 7.327 ( 2.687 0.000 -0.036) 2.687 7.434 ( 9.558 0.000 -5.164) 10.864 7.456 ( 1.209 0.000 1.434) 1.876 7.679 ( 9.327 0.000 -11.199) 14.574 8.069 ( 2.649 0.000 12.611) 12.886 8.259 ( -1.123 0.000 9.290) 9.357 8.305 ( 1.162 0.000 7.901) 7.986 8.535 ( -3.563 0.000 16.023) 16.414 8.542 ( 1.382 0.000 -5.740) 5.904 8.665 ( -1.065 0.000 -2.945) 3.131 8.709 ( 9.526 0.000 -7.167) 11.921 9.359 ( -11.634 0.000 -9.780) 15.198 10.406 ( -0.872 0.000 5.202) 5.274 10.499 ( 1.619 0.000 -0.779) 1.797 10.566 ( -1.870 0.000 -0.844) 2.052 10.567 ( 4.143 0.000 -1.240) 4.324 10.582 ( -0.538 0.000 -1.197) 1.313 10.634 ( -1.361 0.000 -0.523) 1.458 10.641 ( -0.705 0.000 -0.342) 0.783 10.670 ( -0.295 0.000 -0.914) 0.960 10.965 ( 4.253 0.000 -1.604) 4.545 10.986 ( 1.369 0.000 -1.444) 1.990 11.026 ( 4.157 0.000 0.505) 4.188 11.112 ( -1.106 0.000 -2.543) 2.773 11.181 ( -2.581 0.000 2.773) 3.788 11.260 ( -2.356 0.000 2.280) 3.278 11.306 ( -4.211 0.000 -2.038) 4.678 11.375 ( -1.765 0.000 -2.084) 2.731 13.858 ( 1.949 0.000 0.364) 1.983 13.913 ( 2.678 0.000 -1.625) 3.132 13.921 ( 3.445 0.000 -1.330) 3.693 13.946 ( 3.820 0.000 -1.997) 4.311 13.994 ( 4.420 0.000 0.327) 4.432 14.004 ( 4.521 0.000 0.324) 4.533 14.115 ( -0.787 0.000 3.435) 3.524 14.126 ( -2.683 0.000 1.815) 3.240 14.182 ( -0.893 0.000 -0.663) 1.112 14.248 ( -2.369 0.000 4.927) 5.467 14.280 ( -1.758 0.000 -0.801) 1.932 14.316 ( 0.125 0.000 -1.011) 1.019 14.355 ( 1.614 0.000 -0.840) 1.820 14.387 ( -1.106 0.000 -1.660) 1.994 14.421 ( 1.101 0.000 0.992) 1.482 14.446 ( -0.184 0.000 0.531) 0.562 14.472 ( -0.027 0.000 3.754) 3.754 14.521 ( -2.131 0.000 1.481) 2.595 14.585 ( -2.082 0.000 -0.912) 2.273 14.637 ( -0.156 0.000 -0.256) 0.299 14.651 ( -0.743 0.000 -2.743) 2.842 14.673 ( 1.562 0.000 -2.527) 2.971 14.755 ( -2.095 0.000 2.385) 3.175 14.843 ( -2.985 0.000 -0.361) 3.007 22.856 ( 0.181 0.000 0.623) 0.648 22.876 ( -0.112 0.000 0.212) 0.239 22.881 ( 0.309 0.000 -0.094) 0.323 22.894 ( 0.103 0.000 -0.809) 0.816 22.906 ( -0.196 0.000 0.665) 0.693 22.924 ( -0.106 0.000 0.095) 0.143 22.928 ( -0.158 0.000 0.354) 0.388 22.929 ( -0.238 0.000 0.173) 0.294 24.378 ( 1.238 0.000 1.807) 2.190 24.480 ( 1.034 0.000 -1.746) 2.029 24.572 ( -5.224 0.000 2.133) 5.642 24.667 ( -5.227 0.000 -1.457) 5.427 24.814 ( 6.324 0.000 2.477) 6.792 24.847 ( 4.032 0.000 0.089) 4.033 24.868 ( 2.912 0.000 -0.252) 2.923 24.968 ( 6.885 0.000 -2.617) 7.366 25.096 ( -0.197 0.000 1.990) 2.000 25.146 ( -1.740 0.000 -0.898) 1.958 25.210 ( -3.786 0.000 -2.156) 4.357 25.232 ( -4.382 0.000 -1.850) 4.756 25.378 ( -6.120 0.000 8.615) 10.567 25.508 ( -4.137 0.000 9.241) 10.125 25.608 ( 8.268 0.000 2.987) 8.790 25.634 ( 0.339 0.000 -3.739) 3.754 25.751 ( 3.438 0.000 -5.620) 6.588 25.848 ( -5.205 0.000 3.126) 6.072 26.056 ( -1.766 0.000 -0.918) 1.991 26.168 ( -4.078 0.000 -3.757) 5.544 26.237 ( 4.268 0.000 3.278) 5.381 26.573 ( 3.933 0.000 -6.981) 8.012 26.581 ( -0.302 0.000 2.242) 2.262 26.794 ( 2.516 0.000 -7.756) 8.153 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 17.172 0.000 14.996) 22.798 1.218 ( 24.138 0.000 7.500) 25.276 1.492 ( -13.375 0.000 8.565) 15.883 1.618 ( 4.473 0.000 -3.712) 5.813 1.693 ( -13.539 0.000 2.785) 13.823 1.712 ( -0.276 0.000 -1.142) 1.175 1.714 ( 3.816 0.000 -0.594) 3.862 1.742 ( 2.631 0.000 -4.256) 5.004 1.802 ( 4.372 0.000 -3.766) 5.771 1.826 ( 0.230 0.000 -3.567) 3.575 1.856 ( -0.349 0.000 -2.599) 2.622 1.886 ( -1.191 0.000 0.339) 1.238 1.935 ( -2.903 0.000 0.127) 2.905 1.968 ( 17.091 0.000 2.004) 17.208 2.010 ( -7.980 0.000 0.514) 7.996 2.055 ( 0.618 0.000 -2.504) 2.579 2.175 ( -3.822 0.000 1.417) 4.076 2.192 ( 1.975 0.000 1.587) 2.533 2.201 ( 9.648 0.000 3.731) 10.345 2.231 ( -0.869 0.000 2.707) 2.843 2.282 ( -7.141 0.000 -1.404) 7.278 2.324 ( 3.143 0.000 1.231) 3.375 2.361 ( -0.863 0.000 0.048) 0.864 2.414 ( 2.626 0.000 -2.492) 3.620 2.429 ( 1.161 0.000 -1.559) 1.944 2.450 ( -4.195 0.000 0.800) 4.270 2.460 ( -1.042 0.000 1.118) 1.528 2.485 ( 1.500 0.000 3.054) 3.402 2.498 ( 0.820 0.000 -1.450) 1.666 2.568 ( -3.868 0.000 6.465) 7.534 2.581 ( 3.716 0.000 2.014) 4.227 2.643 ( 1.289 0.000 0.570) 1.410 2.650 ( -2.574 0.000 1.968) 3.241 2.700 ( -3.058 0.000 2.623) 4.029 2.748 ( 3.383 0.000 -2.014) 3.937 2.811 ( -2.171 0.000 -1.372) 2.568 2.843 ( 3.222 0.000 -2.745) 4.232 2.876 ( 8.163 0.000 -2.409) 8.511 2.942 ( 0.986 0.000 2.900) 3.063 2.998 ( 3.324 0.000 4.808) 5.845 3.026 ( -3.558 0.000 -0.101) 3.559 3.181 ( 1.098 0.000 0.814) 1.366 3.183 ( 6.425 0.000 -2.390) 6.855 3.192 ( -1.246 0.000 2.574) 2.859 3.245 ( -12.401 0.000 5.914) 13.740 3.267 ( 1.150 0.000 -3.979) 4.142 3.343 ( 1.651 0.000 -0.423) 1.705 3.406 ( -4.907 0.000 2.137) 5.352 3.415 ( -1.003 0.000 3.044) 3.205 3.467 ( -5.617 0.000 4.555) 7.232 3.582 ( 0.617 0.000 5.331) 5.367 3.600 ( 4.003 0.000 0.081) 4.004 3.610 ( -1.323 0.000 4.319) 4.517 3.615 ( 1.292 0.000 -1.785) 2.203 3.672 ( -1.757 0.000 1.535) 2.333 3.767 ( -0.720 0.000 1.980) 2.107 3.778 ( -7.363 0.000 -2.385) 7.739 3.839 ( -8.648 0.000 0.021) 8.649 3.845 ( 4.191 0.000 -2.738) 5.006 3.910 ( -1.927 0.000 -1.005) 2.174 3.924 ( 1.755 0.000 -2.193) 2.809 3.970 ( 3.370 0.000 -1.382) 3.642 4.025 ( -0.675 0.000 0.703) 0.974 4.062 ( -9.555 0.000 -0.653) 9.577 4.101 ( 0.530 0.000 -1.039) 1.167 4.141 ( -0.735 0.000 -0.932) 1.187 4.153 ( -4.485 0.000 -0.409) 4.504 4.164 ( -1.271 0.000 -0.337) 1.314 4.317 ( 2.459 0.000 0.425) 2.495 4.354 ( 2.467 0.000 -2.140) 3.266 4.384 ( -3.525 0.000 -0.159) 3.528 4.435 ( 1.789 0.000 4.349) 4.702 4.482 ( 0.334 0.000 1.152) 1.200 4.492 ( 0.824 0.000 2.276) 2.421 4.534 ( 0.295 0.000 2.446) 2.463 4.582 ( -6.216 0.000 5.695) 8.431 4.597 ( -0.100 0.000 -1.415) 1.419 4.690 ( -6.213 0.000 -0.196) 6.217 4.777 ( 2.773 0.000 -4.486) 5.274 4.822 ( -1.240 0.000 -4.018) 4.205 4.841 ( -2.104 0.000 -1.462) 2.562 4.868 ( -1.740 0.000 -1.629) 2.384 4.887 ( 1.854 0.000 -4.398) 4.772 4.948 ( -3.083 0.000 -5.499) 6.304 5.071 ( 0.412 0.000 4.545) 4.563 5.095 ( -2.805 0.000 -1.010) 2.981 5.229 ( 13.019 0.000 -6.064) 14.362 5.320 ( 8.080 0.000 0.230) 8.083 5.359 ( 7.283 0.000 2.081) 7.575 5.387 ( 4.971 0.000 2.366) 5.505 5.429 ( -3.659 0.000 -2.821) 4.620 5.443 ( -0.767 0.000 2.919) 3.018 5.566 ( 6.207 0.000 -2.433) 6.667 5.659 ( -0.916 0.000 -2.645) 2.799 5.671 ( 0.653 0.000 -3.549) 3.608 5.676 ( -3.931 0.000 -3.371) 5.178 5.776 ( 4.924 0.000 0.542) 4.954 5.817 ( 5.492 0.000 -1.486) 5.689 5.898 ( -4.216 0.000 -1.964) 4.651 5.911 ( -4.384 0.000 -1.741) 4.718 6.059 ( 0.607 0.000 2.504) 2.576 6.077 ( -0.687 0.000 2.666) 2.753 6.105 ( 4.601 0.000 0.346) 4.614 6.163 ( -1.350 0.000 -0.364) 1.399 6.263 ( -0.268 0.000 0.331) 0.426 6.306 ( -3.778 0.000 1.228) 3.972 6.324 ( -0.699 0.000 -4.443) 4.498 6.343 ( -0.422 0.000 -3.537) 3.562 6.419 ( 0.119 0.000 -0.871) 0.879 6.432 ( 4.522 0.000 -1.500) 4.764 6.470 ( -3.476 0.000 0.160) 3.479 6.484 ( -0.019 0.000 -0.351) 0.352 6.528 ( 2.303 0.000 0.152) 2.308 6.543 ( 0.364 0.000 0.227) 0.429 6.547 ( 4.025 0.000 1.108) 4.175 6.592 ( -2.876 0.000 -0.683) 2.956 6.597 ( -3.330 0.000 -3.836) 5.080 6.604 ( 0.302 0.000 -1.390) 1.422 6.630 ( -3.499 0.000 1.572) 3.836 6.632 ( -1.597 0.000 -1.873) 2.461 6.705 ( 1.077 0.000 -0.186) 1.093 6.733 ( -1.448 0.000 0.013) 1.448 6.762 ( -0.177 0.000 -1.434) 1.445 6.789 ( -2.373 0.000 -1.600) 2.862 6.862 ( 1.125 0.000 -0.712) 1.331 6.895 ( 3.165 0.000 -0.400) 3.190 6.898 ( -1.742 0.000 1.103) 2.062 6.967 ( -2.997 0.000 1.173) 3.219 7.173 ( 4.223 0.000 0.419) 4.244 7.208 ( 1.742 0.000 -0.705) 1.879 7.234 ( -1.232 0.000 -0.669) 1.402 7.252 ( -2.768 0.000 -1.476) 3.137 7.416 ( 3.812 0.000 1.182) 3.992 7.464 ( -0.822 0.000 2.089) 2.245 7.625 ( 8.197 0.000 -8.133) 11.547 7.738 ( -2.268 0.000 -10.507) 10.749 8.138 ( 3.830 0.000 11.874) 12.476 8.212 ( -3.183 0.000 10.805) 11.265 8.359 ( 3.794 0.000 11.206) 11.831 8.447 ( -4.641 0.000 14.630) 15.349 8.586 ( 2.504 0.000 -5.440) 5.989 8.633 ( -2.024 0.000 -4.213) 4.674 8.910 ( 10.005 0.000 -6.055) 11.694 9.122 ( -11.059 0.000 -5.332) 12.277 10.433 ( 2.871 0.000 2.530) 3.827 10.503 ( -3.652 0.000 1.123) 3.821 10.545 ( 2.615 0.000 -1.122) 2.846 10.584 ( 0.821 0.000 -0.908) 1.224 10.596 ( -2.243 0.000 -1.137) 2.515 10.612 ( -1.704 0.000 -0.278) 1.727 10.641 ( 2.372 0.000 -2.119) 3.180 10.665 ( -0.356 0.000 -1.922) 1.955 11.031 ( 3.078 0.000 -0.167) 3.082 11.069 ( 5.516 0.000 -2.104) 5.904 11.099 ( -2.274 0.000 0.324) 2.296 11.131 ( 0.465 0.000 0.856) 0.974 11.139 ( 3.989 0.000 -2.376) 4.643 11.193 ( -3.896 0.000 1.788) 4.287 11.214 ( -2.495 0.000 -1.399) 2.861 11.300 ( -5.360 0.000 -2.074) 5.747 13.906 ( 2.387 0.000 0.623) 2.467 13.935 ( -0.198 0.000 -0.182) 0.269 13.990 ( 2.375 0.000 -2.020) 3.117 13.997 ( 1.561 0.000 -1.750) 2.345 14.076 ( 1.042 0.000 2.259) 2.488 14.086 ( -0.808 0.000 1.955) 2.115 14.114 ( 2.697 0.000 2.377) 3.595 14.138 ( 5.105 0.000 -0.369) 5.118 14.184 ( 1.966 0.000 -1.593) 2.531 14.190 ( -3.437 0.000 4.274) 5.485 14.227 ( -1.437 0.000 -0.932) 1.713 14.312 ( -3.225 0.000 -1.299) 3.476 14.361 ( 0.787 0.000 0.170) 0.805 14.391 ( 1.813 0.000 0.072) 1.814 14.413 ( -3.153 0.000 1.231) 3.385 14.420 ( -0.753 0.000 1.229) 1.442 14.471 ( -0.462 0.000 2.015) 2.067 14.479 ( -1.352 0.000 1.829) 2.274 14.569 ( 1.026 0.000 -1.365) 1.707 14.607 ( -2.179 0.000 -1.711) 2.770 14.661 ( 1.441 0.000 0.043) 1.441 14.703 ( -2.635 0.000 1.529) 3.047 14.715 ( 2.728 0.000 -1.951) 3.354 14.778 ( -3.278 0.000 -0.843) 3.385 22.862 ( 0.358 0.000 0.640) 0.734 22.870 ( -0.386 0.000 0.616) 0.727 22.889 ( 0.406 0.000 -0.234) 0.469 22.895 ( -0.067 0.000 -0.671) 0.675 22.909 ( 0.463 0.000 0.356) 0.584 22.920 ( -0.518 0.000 0.408) 0.659 22.922 ( -0.066 0.000 0.091) 0.113 22.924 ( -0.225 0.000 0.208) 0.307 24.417 ( 2.529 0.000 1.813) 3.112 24.481 ( -3.789 0.000 1.970) 4.270 24.514 ( 2.386 0.000 -1.633) 2.891 24.577 ( -3.714 0.000 -1.519) 4.013 24.923 ( 4.119 0.000 1.065) 4.255 24.944 ( 3.029 0.000 1.895) 3.573 24.954 ( 5.784 0.000 -0.235) 5.789 25.038 ( -1.188 0.000 -1.466) 1.887 25.087 ( -1.148 0.000 0.526) 1.263 25.102 ( -1.946 0.000 0.116) 1.950 25.160 ( -1.454 0.000 -1.160) 1.860 25.164 ( -1.121 0.000 -1.204) 1.645 25.309 ( 0.509 0.000 8.278) 8.293 25.391 ( -6.121 0.000 8.238) 10.263 25.618 ( 1.383 0.000 -4.138) 4.363 25.720 ( -6.948 0.000 -3.045) 7.586 25.826 ( 11.564 0.000 0.241) 11.567 25.860 ( 6.166 0.000 -1.405) 6.324 25.977 ( -5.173 0.000 -0.079) 5.173 26.038 ( -8.640 0.000 -1.926) 8.852 26.386 ( 8.475 0.000 3.287) 9.090 26.530 ( -4.982 0.000 2.461) 5.557 26.678 ( 5.592 0.000 -7.046) 8.995 26.776 ( -3.518 0.000 -7.127) 7.948 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 18.314 15.229) 23.819 0.786 ( 0.000 18.888 16.511) 25.088 1.256 ( 0.000 24.130 31.747) 39.877 1.337 ( 0.000 5.276 -9.301) 10.693 1.511 ( 0.000 0.273 -10.574) 10.578 1.560 ( 0.000 -7.519 7.832) 10.857 1.681 ( 0.000 -0.743 0.271) 0.791 1.752 ( 0.000 -6.019 -0.308) 6.027 1.826 ( 0.000 -1.621 9.194) 9.336 1.840 ( 0.000 1.693 -0.151) 1.700 1.846 ( 0.000 0.301 -3.121) 3.136 1.917 ( 0.000 -1.704 0.578) 1.800 1.944 ( 0.000 -8.720 0.713) 8.749 1.948 ( 0.000 -1.905 -5.302) 5.634 2.045 ( 0.000 2.155 1.241) 2.487 2.114 ( 0.000 -3.959 0.542) 3.996 2.154 ( 0.000 -2.047 2.138) 2.960 2.189 ( 0.000 -1.827 2.652) 3.220 2.226 ( 0.000 -0.463 -1.586) 1.652 2.252 ( 0.000 2.159 -0.692) 2.267 2.292 ( 0.000 3.936 2.926) 4.904 2.313 ( 0.000 1.346 -2.215) 2.592 2.343 ( 0.000 0.840 2.180) 2.337 2.393 ( 0.000 0.942 0.889) 1.295 2.399 ( 0.000 1.114 0.062) 1.116 2.426 ( 0.000 3.574 -2.916) 4.613 2.479 ( 0.000 -1.363 0.113) 1.368 2.508 ( 0.000 3.702 -0.813) 3.790 2.556 ( 0.000 1.064 -1.261) 1.650 2.630 ( 0.000 -2.040 -0.027) 2.040 2.639 ( 0.000 3.321 1.720) 3.740 2.655 ( 0.000 -3.705 0.335) 3.720 2.662 ( 0.000 -4.257 -0.496) 4.286 2.668 ( 0.000 1.795 1.677) 2.456 2.729 ( 0.000 0.464 -4.023) 4.049 2.753 ( 0.000 -0.819 -2.114) 2.267 2.786 ( 0.000 3.310 -0.495) 3.346 2.814 ( 0.000 -3.321 2.135) 3.948 2.894 ( 0.000 -1.322 5.328) 5.490 2.978 ( 0.000 2.885 -0.913) 3.026 2.995 ( 0.000 -1.307 -3.234) 3.488 3.074 ( 0.000 -3.266 -3.490) 4.780 3.116 ( 0.000 -13.762 2.652) 14.015 3.260 ( 0.000 3.191 1.528) 3.538 3.321 ( 0.000 2.065 0.561) 2.140 3.334 ( 0.000 -0.975 0.360) 1.040 3.382 ( 0.000 -2.328 0.654) 2.418 3.433 ( 0.000 -0.734 1.294) 1.488 3.514 ( 0.000 1.759 -1.822) 2.533 3.523 ( 0.000 6.045 0.754) 6.092 3.608 ( 0.000 1.283 5.140) 5.298 3.622 ( 0.000 2.071 -1.196) 2.392 3.652 ( 0.000 2.802 6.551) 7.125 3.701 ( 0.000 2.742 -0.648) 2.817 3.707 ( 0.000 -1.552 4.400) 4.666 3.775 ( 0.000 -3.431 4.734) 5.846 3.803 ( 0.000 3.531 5.811) 6.799 3.898 ( 0.000 1.030 0.357) 1.090 3.971 ( 0.000 -3.204 1.069) 3.378 3.985 ( 0.000 -1.622 2.390) 2.889 4.015 ( 0.000 -0.663 -0.866) 1.091 4.054 ( 0.000 -0.043 -0.833) 0.834 4.059 ( 0.000 1.006 -5.016) 5.116 4.075 ( 0.000 -2.536 -4.392) 5.072 4.157 ( 0.000 -2.621 3.137) 4.088 4.165 ( 0.000 -1.577 -3.348) 3.701 4.223 ( 0.000 -0.513 -2.598) 2.648 4.264 ( 0.000 -3.572 -3.405) 4.935 4.280 ( 0.000 -4.611 -0.215) 4.616 4.326 ( 0.000 -2.342 -1.533) 2.799 4.419 ( 0.000 -3.979 0.656) 4.033 4.475 ( 0.000 5.787 -2.150) 6.173 4.535 ( 0.000 -2.544 -3.774) 4.552 4.579 ( 0.000 -6.578 4.482) 7.960 4.581 ( 0.000 -0.245 -1.952) 1.967 4.700 ( 0.000 0.921 -1.566) 1.817 4.714 ( 0.000 3.570 -0.557) 3.613 4.733 ( 0.000 -0.585 -2.163) 2.241 4.736 ( 0.000 2.081 0.247) 2.096 4.782 ( 0.000 -1.847 4.317) 4.695 4.820 ( 0.000 0.042 -1.080) 1.081 4.836 ( 0.000 -3.026 -1.029) 3.196 4.920 ( 0.000 3.563 1.011) 3.704 4.971 ( 0.000 0.172 0.168) 0.240 5.000 ( 0.000 2.210 -2.914) 3.657 5.057 ( 0.000 -3.585 3.932) 5.322 5.095 ( 0.000 1.267 -0.875) 1.539 5.122 ( 0.000 3.344 -2.377) 4.103 5.225 ( 0.000 4.038 -6.837) 7.940 5.302 ( 0.000 1.286 -3.534) 3.760 5.358 ( 0.000 -1.855 -0.937) 2.078 5.445 ( 0.000 3.541 3.284) 4.830 5.481 ( 0.000 0.532 -8.725) 8.742 5.538 ( 0.000 2.813 3.831) 4.753 5.562 ( 0.000 1.059 -0.930) 1.409 5.605 ( 0.000 -0.170 3.102) 3.106 5.809 ( 0.000 1.216 2.648) 2.914 5.818 ( 0.000 -1.301 1.686) 2.129 5.853 ( 0.000 1.084 0.522) 1.203 5.909 ( 0.000 -0.853 -1.561) 1.779 5.986 ( 0.000 -1.436 0.023) 1.436 6.038 ( 0.000 -4.918 2.923) 5.721 6.093 ( 0.000 -4.574 -0.741) 4.633 6.121 ( 0.000 -1.851 -4.177) 4.568 6.288 ( 0.000 1.604 -2.584) 3.041 6.313 ( 0.000 -0.815 -1.022) 1.307 6.334 ( 0.000 -3.450 -0.482) 3.483 6.344 ( 0.000 1.361 -4.477) 4.679 6.390 ( 0.000 -0.568 2.296) 2.365 6.412 ( 0.000 -2.001 1.116) 2.291 6.457 ( 0.000 -1.933 1.431) 2.405 6.460 ( 0.000 -2.449 2.036) 3.185 6.501 ( 0.000 -0.082 -0.589) 0.595 6.536 ( 0.000 -0.870 0.563) 1.036 6.548 ( 0.000 -0.640 -0.396) 0.753 6.580 ( 0.000 0.312 -0.158) 0.350 6.594 ( 0.000 0.730 0.261) 0.775 6.634 ( 0.000 1.725 -2.693) 3.198 6.654 ( 0.000 3.004 -5.135) 5.949 6.698 ( 0.000 0.879 -0.329) 0.938 6.728 ( 0.000 0.203 0.665) 0.695 6.776 ( 0.000 -0.112 0.782) 0.790 6.813 ( 0.000 2.803 1.033) 2.987 6.879 ( 0.000 0.368 -0.485) 0.609 6.892 ( 0.000 1.540 -2.834) 3.225 6.894 ( 0.000 1.965 1.312) 2.363 6.962 ( 0.000 5.316 -5.003) 7.300 7.025 ( 0.000 3.593 -2.579) 4.423 7.164 ( 0.000 -0.472 1.459) 1.533 7.213 ( 0.000 2.067 -0.745) 2.197 7.253 ( 0.000 -1.721 -0.436) 1.775 7.277 ( 0.000 -0.365 -1.013) 1.076 7.364 ( 0.000 -0.485 0.928) 1.047 7.390 ( 0.000 3.908 1.099) 4.060 7.413 ( 0.000 -1.196 -0.339) 1.243 7.601 ( 0.000 9.615 -11.938) 15.329 8.087 ( 0.000 4.884 7.303) 8.786 8.257 ( 0.000 -0.789 4.785) 4.849 8.319 ( 0.000 1.995 10.320) 10.511 8.536 ( 0.000 -3.854 15.752) 16.216 8.549 ( 0.000 0.404 -5.195) 5.210 8.572 ( 0.000 -0.304 -5.135) 5.144 8.711 ( 0.000 3.819 -1.296) 4.033 9.315 ( 0.000 -16.797 -5.596) 17.704 10.403 ( 0.000 -1.723 4.875) 5.171 10.485 ( 0.000 -0.209 -0.508) 0.549 10.510 ( 0.000 -0.455 -1.354) 1.429 10.538 ( 0.000 -1.617 -3.175) 3.563 10.596 ( 0.000 0.032 0.280) 0.282 10.625 ( 0.000 -1.221 1.087) 1.635 10.683 ( 0.000 2.032 -0.751) 2.166 10.691 ( 0.000 1.278 -0.818) 1.517 10.924 ( 0.000 -0.127 0.346) 0.369 10.971 ( 0.000 -1.426 2.480) 2.861 10.990 ( 0.000 1.670 -2.239) 2.793 11.114 ( 0.000 -1.648 -3.106) 3.516 11.214 ( 0.000 0.527 3.155) 3.199 11.273 ( 0.000 -1.075 2.044) 2.309 11.366 ( 0.000 -0.226 -2.386) 2.397 11.366 ( 0.000 -0.270 -2.070) 2.088 13.845 ( 0.000 0.654 0.348) 0.741 13.850 ( 0.000 0.206 -0.045) 0.211 13.881 ( 0.000 0.349 -1.049) 1.105 13.900 ( 0.000 0.233 -1.288) 1.309 13.982 ( 0.000 3.326 0.217) 3.333 13.995 ( 0.000 2.757 -0.525) 2.806 14.119 ( 0.000 -0.435 3.477) 3.504 14.125 ( 0.000 -1.625 2.507) 2.988 14.173 ( 0.000 -0.870 1.945) 2.131 14.244 ( 0.000 -3.572 0.861) 3.674 14.254 ( 0.000 -3.546 0.552) 3.589 14.290 ( 0.000 -3.167 -1.380) 3.455 14.402 ( 0.000 2.199 -1.582) 2.709 14.413 ( 0.000 1.901 0.499) 1.966 14.457 ( 0.000 5.045 -5.445) 7.423 14.472 ( 0.000 2.137 0.310) 2.160 14.488 ( 0.000 0.946 4.188) 4.294 14.551 ( 0.000 -0.434 0.146) 0.458 14.591 ( 0.000 -0.774 0.400) 0.871 14.620 ( 0.000 1.019 0.403) 1.096 14.662 ( 0.000 -0.081 -2.789) 2.790 14.711 ( 0.000 3.391 -1.749) 3.816 14.769 ( 0.000 -0.911 1.950) 2.153 14.840 ( 0.000 -3.750 -0.087) 3.751 22.859 ( 0.000 0.337 0.371) 0.501 22.873 ( 0.000 -0.203 -0.116) 0.233 22.879 ( 0.000 -0.032 -0.349) 0.350 22.889 ( 0.000 -0.411 -0.577) 0.709 22.908 ( 0.000 0.094 1.004) 1.009 22.922 ( 0.000 -0.265 0.711) 0.759 22.933 ( 0.000 0.542 -0.037) 0.544 22.940 ( 0.000 0.497 -0.100) 0.507 24.435 ( 0.000 6.972 2.377) 7.366 24.634 ( 0.000 7.441 -4.609) 8.752 24.678 ( 0.000 -0.221 2.939) 2.947 24.723 ( 0.000 5.268 -4.243) 6.764 24.778 ( 0.000 1.450 -1.725) 2.253 24.779 ( 0.000 -2.358 0.538) 2.418 24.840 ( 0.000 -0.705 -2.598) 2.692 24.852 ( 0.000 0.941 -1.994) 2.205 25.123 ( 0.000 1.599 3.320) 3.685 25.168 ( 0.000 1.029 1.008) 1.440 25.291 ( 0.000 0.561 -1.604) 1.699 25.294 ( 0.000 1.850 -1.102) 2.154 25.467 ( 0.000 -1.134 2.483) 2.730 25.482 ( 0.000 -0.854 1.010) 1.323 25.563 ( 0.000 -1.106 6.315) 6.412 25.593 ( 0.000 -1.280 -3.772) 3.984 25.759 ( 0.000 4.670 -3.146) 5.631 25.912 ( 0.000 0.312 7.911) 7.917 26.059 ( 0.000 0.013 2.693) 2.693 26.213 ( 0.000 -0.059 -1.936) 1.937 26.237 ( 0.000 2.671 -4.811) 5.503 26.475 ( 0.000 -11.031 2.128) 11.235 26.517 ( 0.000 -2.801 -5.885) 6.518 26.518 ( 0.000 -12.540 2.799) 12.848 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 15.654 13.739 12.537) 24.310 0.933 ( 12.649 11.647 16.595) 23.896 1.426 ( 11.273 4.746 -1.109) 12.281 1.524 ( 18.101 14.923 10.261) 25.606 1.581 ( 5.373 0.894 -7.084) 8.936 1.605 ( 6.555 -2.960 8.161) 10.878 1.679 ( -0.895 -0.282 0.266) 0.976 1.764 ( 0.421 -3.045 -0.410) 3.101 1.810 ( -1.479 -0.888 0.271) 1.746 1.827 ( -0.930 -0.094 2.586) 2.750 1.844 ( -2.115 -1.510 -4.018) 4.785 1.878 ( -0.538 -0.796 3.714) 3.836 1.946 ( -0.437 -3.587 0.094) 3.615 1.999 ( -1.720 -3.314 0.321) 3.747 2.053 ( 0.632 -1.634 -0.118) 1.756 2.096 ( -2.652 -1.128 -0.348) 2.903 2.144 ( 0.793 1.548 0.174) 1.748 2.184 ( -2.680 -1.710 5.437) 6.299 2.215 ( -0.009 -2.142 0.132) 2.146 2.233 ( 3.716 -2.777 -0.887) 4.723 2.265 ( -2.809 2.885 0.557) 4.065 2.292 ( -3.003 -0.377 1.389) 3.330 2.345 ( 1.135 1.956 0.807) 2.401 2.398 ( 0.200 1.442 -0.737) 1.632 2.430 ( -1.391 3.269 0.511) 3.589 2.446 ( 1.278 1.908 -2.362) 3.295 2.458 ( 0.658 2.064 -1.214) 2.483 2.493 ( 3.459 -0.934 0.206) 3.589 2.581 ( -1.401 1.562 0.517) 2.161 2.587 ( -3.290 3.434 1.626) 5.026 2.610 ( -0.909 -1.918 -1.208) 2.442 2.643 ( -1.246 0.889 -0.907) 1.780 2.666 ( 0.561 -4.065 -1.420) 4.342 2.672 ( -0.428 -2.407 1.813) 3.044 2.748 ( 0.850 -2.147 -1.933) 3.011 2.753 ( 0.712 -0.353 -2.276) 2.411 2.795 ( -0.949 -2.469 -1.207) 2.907 2.818 ( 2.358 3.601 -1.919) 4.713 2.881 ( 0.498 0.690 5.602) 5.666 2.994 ( 2.152 0.327 0.326) 2.201 3.012 ( 1.918 1.065 1.358) 2.580 3.096 ( 0.747 -5.878 -2.812) 6.558 3.117 ( 1.301 -6.780 1.883) 7.156 3.223 ( -2.432 1.083 2.411) 3.592 3.300 ( -0.848 4.245 -0.250) 4.336 3.333 ( -2.017 -1.009 -1.441) 2.676 3.369 ( 0.454 -1.188 3.414) 3.643 3.450 ( -1.898 -0.053 0.747) 2.041 3.492 ( -0.888 1.638 2.682) 3.266 3.543 ( 2.028 0.854 -1.593) 2.717 3.571 ( -4.042 -1.589 5.038) 6.652 3.600 ( -2.958 2.907 1.342) 4.360 3.635 ( 0.287 -1.161 3.277) 3.489 3.660 ( -3.500 3.484 2.653) 5.606 3.682 ( 0.441 4.205 3.934) 5.776 3.773 ( -0.012 -2.412 0.610) 2.488 3.818 ( -0.639 2.017 3.571) 4.151 3.883 ( -1.812 -1.537 0.362) 2.404 3.932 ( -4.495 0.689 -2.449) 5.165 3.953 ( -1.435 -0.578 -0.250) 1.567 3.990 ( -2.058 -0.612 -1.540) 2.642 4.021 ( -3.841 -0.541 -3.624) 5.309 4.047 ( -2.003 -0.895 -1.785) 2.829 4.130 ( 1.564 0.699 -0.967) 1.967 4.150 ( 1.864 0.867 1.259) 2.411 4.178 ( -0.061 1.793 0.678) 1.918 4.213 ( -1.647 0.252 -4.131) 4.454 4.273 ( 1.051 -0.497 -3.371) 3.566 4.304 ( -1.681 -4.702 0.974) 5.087 4.328 ( 1.636 -1.750 -0.894) 2.558 4.371 ( -3.694 0.665 0.413) 3.776 4.439 ( -0.349 1.803 2.048) 2.751 4.490 ( -5.174 -0.909 -1.760) 5.541 4.526 ( -3.086 -2.645 0.419) 4.086 4.598 ( -3.582 -2.329 0.650) 4.322 4.609 ( -4.972 1.557 0.520) 5.236 4.655 ( 1.384 -2.264 1.546) 3.071 4.685 ( -1.955 -0.916 2.160) 3.054 4.765 ( -4.164 0.112 0.632) 4.213 4.800 ( -0.360 -4.502 2.554) 5.188 4.836 ( -0.918 -0.067 -3.793) 3.903 4.890 ( 3.311 0.947 -5.070) 6.129 4.960 ( 3.299 -0.602 1.141) 3.542 4.971 ( 2.085 -0.121 -0.157) 2.095 5.017 ( -1.169 0.430 -3.192) 3.427 5.042 ( 1.677 -0.967 -0.188) 1.945 5.101 ( 0.355 -0.862 -1.716) 1.953 5.172 ( -1.850 -2.162 -4.228) 5.096 5.203 ( 4.924 2.653 -0.476) 5.613 5.244 ( 3.743 1.687 -3.097) 5.142 5.396 ( 2.970 -2.018 -2.375) 4.305 5.439 ( -0.716 0.971 -2.046) 2.375 5.524 ( 2.258 2.913 -0.218) 3.692 5.564 ( 7.627 1.532 -2.533) 8.182 5.635 ( 1.218 -1.692 2.406) 3.184 5.684 ( 1.835 -2.741 0.045) 3.299 5.788 ( -1.263 2.672 0.011) 2.955 5.804 ( 1.135 4.105 1.893) 4.661 5.897 ( 2.115 0.181 0.146) 2.128 5.965 ( -0.112 -0.236 -1.308) 1.334 5.989 ( 4.554 -0.723 1.725) 4.923 6.033 ( -0.072 -4.830 3.627) 6.040 6.080 ( 0.017 -0.936 -2.420) 2.594 6.132 ( 1.689 -2.505 -0.763) 3.116 6.289 ( 0.471 0.416 -0.983) 1.166 6.308 ( 0.664 -1.498 -2.385) 2.894 6.340 ( -0.056 0.473 -2.322) 2.370 6.354 ( 0.491 -0.105 -2.759) 2.805 6.392 ( -1.366 -0.088 0.126) 1.375 6.434 ( 0.517 -3.499 -0.224) 3.544 6.450 ( 0.893 -2.234 -0.298) 2.424 6.482 ( -0.745 -0.609 -0.527) 1.097 6.485 ( -2.484 -1.023 -0.110) 2.688 6.528 ( -0.134 -0.679 0.012) 0.692 6.550 ( 1.821 -1.317 0.470) 2.295 6.567 ( -0.929 -0.285 1.314) 1.634 6.600 ( -0.287 -0.174 -1.282) 1.325 6.628 ( -0.954 -0.137 -1.988) 2.209 6.662 ( 0.897 1.751 -2.535) 3.209 6.711 ( -0.248 2.659 -3.804) 4.648 6.737 ( 0.744 1.958 1.655) 2.670 6.779 ( -1.638 1.869 1.018) 2.686 6.821 ( 0.853 0.365 -0.159) 0.941 6.848 ( -2.418 2.167 -1.294) 3.496 6.868 ( -1.221 1.587 0.635) 2.101 6.907 ( -1.472 4.256 -2.104) 4.970 6.919 ( 1.239 2.605 0.058) 2.885 7.041 ( -0.752 2.751 -1.814) 3.380 7.150 ( -0.793 1.266 2.329) 2.767 7.189 ( 0.494 1.628 0.130) 1.706 7.306 ( -0.079 -0.164 -0.880) 0.899 7.317 ( 3.382 -0.513 -0.038) 3.421 7.339 ( -0.925 6.340 -1.195) 6.518 7.388 ( 2.994 -3.655 -0.516) 4.753 7.451 ( 3.925 -1.215 -1.260) 4.298 7.693 ( 4.275 0.279 -11.578) 12.345 8.106 ( 1.976 3.785 9.267) 10.204 8.262 ( 0.143 -0.118 7.760) 7.762 8.309 ( -0.428 0.910 9.309) 9.363 8.500 ( -3.210 -3.500 15.445) 16.159 8.554 ( 1.825 1.296 -5.453) 5.895 8.686 ( 6.200 -1.055 -6.312) 8.910 8.699 ( 0.809 2.510 -2.604) 3.706 9.219 ( -7.907 -12.774 -3.814) 15.499 10.404 ( 0.980 0.611 3.330) 3.525 10.507 ( 1.831 0.685 -1.461) 2.440 10.548 ( 0.754 -1.870 -1.397) 2.453 10.564 ( 2.201 -0.978 -2.127) 3.213 10.583 ( 0.174 0.460 0.665) 0.827 10.612 ( -1.131 -1.273 0.405) 1.750 10.658 ( -1.816 1.544 -0.910) 2.551 10.688 ( -0.723 1.028 -1.070) 1.651 10.964 ( 3.903 0.055 -0.624) 3.953 10.996 ( 1.884 0.270 -0.493) 1.966 11.026 ( 4.095 0.488 -0.918) 4.225 11.104 ( -0.438 -0.917 -2.695) 2.880 11.189 ( -2.331 0.833 2.656) 3.631 11.250 ( -2.190 -0.908 2.137) 3.192 11.312 ( -3.750 0.634 -2.001) 4.298 11.364 ( -1.806 -0.990 -2.131) 2.964 13.863 ( 1.849 0.487 0.521) 1.982 13.892 ( 2.880 -1.119 -0.436) 3.121 13.938 ( 4.571 0.356 -1.290) 4.762 13.956 ( 4.342 0.165 -1.473) 4.588 13.995 ( 1.291 1.909 0.330) 2.328 14.005 ( 1.945 0.727 0.306) 2.099 14.094 ( -1.160 -1.048 3.108) 3.479 14.131 ( -0.379 0.897 1.787) 2.035 14.170 ( 0.546 -0.562 2.338) 2.466 14.247 ( -1.060 -2.869 -0.011) 3.059 14.276 ( 0.756 -2.114 0.793) 2.381 14.279 ( 0.519 -3.006 -0.836) 3.163 14.361 ( -3.522 2.434 -1.535) 4.548 14.395 ( -1.298 0.955 0.204) 1.625 14.436 ( -1.314 0.899 -0.475) 1.662 14.469 ( -1.149 1.185 0.047) 1.652 14.489 ( 0.001 1.519 2.646) 3.051 14.536 ( -1.331 1.366 0.560) 1.987 14.584 ( -0.728 -0.632 -0.794) 1.249 14.610 ( -0.217 0.139 1.331) 1.356 14.654 ( -0.600 0.151 -2.537) 2.611 14.713 ( -0.128 2.357 -2.077) 3.145 14.747 ( -2.026 -0.807 1.700) 2.765 14.809 ( -2.522 -3.180 0.099) 4.060 22.859 ( 0.073 0.250 0.366) 0.449 22.871 ( -0.139 -0.231 0.076) 0.280 22.881 ( 0.153 -0.242 -0.364) 0.463 22.889 ( -0.002 -0.465 -0.628) 0.781 22.909 ( 0.090 0.339 0.839) 0.909 22.922 ( 0.062 0.027 0.619) 0.622 22.931 ( -0.218 0.442 0.276) 0.565 22.939 ( -0.194 0.515 -0.077) 0.556 24.447 ( 1.168 6.982 2.277) 7.436 24.581 ( -2.900 3.935 0.770) 4.948 24.643 ( -2.952 10.255 -4.291) 11.502 24.703 ( -3.737 3.734 -1.696) 5.549 24.790 ( 5.186 -2.432 2.606) 6.293 24.819 ( 3.504 -2.606 0.473) 4.392 24.875 ( 2.393 0.282 -1.444) 2.809 24.945 ( 6.004 -2.543 -2.776) 7.086 25.108 ( -0.338 1.382 2.381) 2.773 25.150 ( -1.891 0.658 0.639) 2.102 25.238 ( -3.529 2.550 -1.898) 4.750 25.250 ( -3.837 1.504 -0.109) 4.123 25.374 ( -6.060 -0.312 6.554) 8.932 25.475 ( -4.818 -2.467 5.638) 7.816 25.568 ( 3.825 -3.481 0.921) 5.254 25.607 ( 0.111 -3.159 -3.013) 4.367 25.819 ( 4.417 6.521 -2.981) 8.421 25.883 ( -1.811 3.509 3.709) 5.417 26.067 ( -0.094 1.215 0.468) 1.305 26.209 ( -1.842 2.878 -3.409) 4.827 26.223 ( 1.598 -0.039 1.245) 2.026 26.486 ( 0.937 -8.842 -0.189) 8.894 26.539 ( 2.745 -4.964 -4.728) 7.384 26.631 ( 5.177 -13.426 -3.300) 14.763 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 15.782 5.516 14.605) 22.199 1.287 ( 19.104 7.108 6.409) 21.367 1.531 ( -11.931 4.040 7.965) 14.903 1.632 ( 3.923 0.666 -1.927) 4.421 1.655 ( -5.429 -2.091 -0.102) 5.818 1.681 ( 0.369 -1.879 -0.360) 1.948 1.719 ( 2.349 -3.089 -2.337) 4.530 1.764 ( 1.218 2.030 0.542) 2.428 1.791 ( -2.540 -3.414 -2.944) 5.174 1.810 ( -1.501 1.161 -0.666) 2.011 1.846 ( 1.586 -3.317 -0.446) 3.704 1.910 ( 0.294 0.502 4.098) 4.139 1.938 ( 1.506 0.711 0.396) 1.711 1.969 ( -4.284 2.021 -2.329) 5.278 2.053 ( -0.037 0.360 -1.527) 1.570 2.070 ( 2.939 4.124 -0.075) 5.064 2.132 ( -1.416 -3.549 1.497) 4.104 2.168 ( 6.246 0.573 4.958) 7.995 2.196 ( 2.065 -1.460 2.162) 3.327 2.253 ( 1.439 1.788 -1.171) 2.576 2.295 ( 1.006 -2.512 -0.333) 2.726 2.328 ( 0.848 -2.025 -0.192) 2.204 2.339 ( -2.060 3.262 -0.771) 3.934 2.405 ( 4.483 2.016 -2.889) 5.701 2.429 ( 1.429 2.911 1.834) 3.725 2.451 ( 0.270 0.101 0.402) 0.495 2.467 ( -5.307 0.898 0.222) 5.387 2.520 ( -0.940 2.331 1.354) 2.855 2.547 ( 2.024 1.654 -0.879) 2.758 2.586 ( 2.148 2.045 2.433) 3.836 2.606 ( -1.258 -0.770 0.202) 1.488 2.631 ( 1.787 0.400 0.785) 1.992 2.634 ( -2.980 -1.812 2.003) 4.022 2.678 ( -0.740 -1.377 0.530) 1.650 2.730 ( -0.646 -1.568 -1.376) 2.184 2.755 ( -1.932 -4.997 -1.923) 5.692 2.818 ( 5.623 -1.243 -2.915) 6.455 2.908 ( 5.627 1.832 -2.238) 6.327 2.955 ( -0.473 2.119 2.078) 3.006 3.020 ( -1.357 -0.783 0.363) 1.608 3.021 ( 4.080 1.169 3.806) 5.700 3.140 ( 4.874 -3.089 1.436) 5.947 3.178 ( 1.004 0.194 2.805) 2.985 3.206 ( 1.945 0.674 -0.569) 2.136 3.274 ( -1.077 0.342 -3.002) 3.208 3.275 ( -8.435 1.575 5.370) 10.122 3.349 ( -3.035 0.306 2.493) 3.940 3.363 ( -2.894 -0.851 0.798) 3.121 3.419 ( -2.147 -0.197 4.465) 4.958 3.461 ( -6.010 -0.900 2.582) 6.603 3.572 ( 2.735 -0.119 2.431) 3.661 3.596 ( 2.536 -1.189 1.715) 3.284 3.645 ( 1.016 2.287 2.436) 3.492 3.661 ( -1.347 1.042 -0.324) 1.733 3.680 ( 0.054 2.887 1.986) 3.504 3.754 ( -2.183 -0.633 0.060) 2.274 3.768 ( -1.817 0.072 2.325) 2.951 3.845 ( -8.271 0.449 -0.454) 8.296 3.851 ( -1.001 0.386 -2.900) 3.093 3.905 ( -2.617 0.051 -0.901) 2.768 3.924 ( 3.841 -0.359 -1.373) 4.095 3.987 ( -3.289 -1.540 1.136) 3.805 3.998 ( 0.191 0.732 0.272) 0.804 4.073 ( -3.929 -0.762 -2.267) 4.599 4.140 ( 0.472 3.073 -1.563) 3.480 4.164 ( 0.001 4.853 -0.511) 4.880 4.203 ( -4.070 4.438 -1.383) 6.178 4.211 ( -1.969 4.778 0.791) 5.228 4.319 ( 1.868 -2.191 -0.080) 2.880 4.335 ( 1.112 1.069 -1.166) 1.933 4.391 ( -0.266 -0.138 -0.493) 0.577 4.416 ( -3.518 -2.883 0.250) 4.555 4.463 ( 2.429 1.278 3.300) 4.292 4.498 ( 3.330 -1.161 2.387) 4.258 4.530 ( -1.681 -0.358 2.928) 3.396 4.566 ( -0.776 -1.239 1.457) 2.064 4.598 ( -2.889 -0.319 2.744) 3.997 4.674 ( -4.935 -1.415 -0.885) 5.210 4.730 ( 3.057 -4.495 -2.453) 5.964 4.785 ( -4.264 -3.548 -4.024) 6.853 4.791 ( 0.834 -4.446 -0.135) 4.525 4.844 ( -3.002 -1.040 -0.402) 3.202 4.945 ( 0.794 3.510 -4.460) 5.730 4.969 ( -1.916 -2.636 -3.277) 4.621 5.020 ( -0.076 -4.320 3.429) 5.517 5.047 ( -2.868 -0.016 -3.156) 4.265 5.205 ( 10.456 -2.682 -5.838) 12.272 5.301 ( 2.773 -4.704 -1.739) 5.731 5.328 ( 7.376 0.761 0.990) 7.481 5.371 ( 5.330 -0.706 -0.033) 5.377 5.434 ( -0.016 -0.314 -1.274) 1.312 5.452 ( 0.246 -0.371 0.554) 0.711 5.561 ( 2.633 -0.487 -1.132) 2.908 5.620 ( 0.377 -1.791 -1.158) 2.166 5.644 ( -2.934 -1.953 -3.804) 5.186 5.658 ( -1.031 -2.232 -1.940) 3.132 5.815 ( 1.861 2.463 0.519) 3.131 5.843 ( 0.894 2.392 -1.110) 2.784 5.933 ( 0.739 2.943 -2.021) 3.646 5.945 ( -0.411 3.995 -2.061) 4.514 6.036 ( 1.338 -2.391 3.367) 4.341 6.052 ( 0.458 -2.135 1.161) 2.473 6.117 ( 2.367 -0.206 -0.195) 2.384 6.151 ( -0.395 -0.747 -0.205) 0.870 6.279 ( 0.062 1.382 0.141) 1.390 6.312 ( -2.258 0.942 0.132) 2.450 6.337 ( -0.898 0.705 -3.250) 3.444 6.348 ( 0.266 0.722 -2.517) 2.632 6.403 ( 2.034 -0.845 -0.309) 2.224 6.432 ( -0.154 -1.402 -1.805) 2.290 6.447 ( 1.247 -1.669 -0.246) 2.097 6.463 ( -0.234 -1.081 -1.439) 1.815 6.512 ( -0.001 -2.034 0.316) 2.059 6.525 ( 1.656 -0.714 0.812) 1.978 6.549 ( 0.683 -0.858 -0.118) 1.103 6.560 ( -1.179 -1.808 -1.219) 2.479 6.579 ( -0.683 -1.290 -0.194) 1.472 6.613 ( 0.402 -0.015 -1.240) 1.304 6.645 ( -3.529 1.813 -1.022) 4.097 6.663 ( -3.928 1.582 -2.389) 4.862 6.750 ( 0.373 2.533 -0.681) 2.649 6.751 ( 0.224 4.033 0.966) 4.153 6.816 ( -0.643 3.748 -0.919) 3.912 6.820 ( -0.732 2.721 -1.377) 3.136 6.853 ( 0.026 0.762 1.355) 1.554 6.870 ( -1.183 1.795 1.716) 2.750 6.951 ( 1.192 2.090 -1.121) 2.654 6.998 ( -2.760 1.864 0.053) 3.331 7.193 ( 3.266 1.759 0.398) 3.731 7.217 ( 1.335 1.318 0.451) 1.929 7.278 ( -0.527 3.239 -2.053) 3.871 7.313 ( -1.914 6.746 -2.342) 7.393 7.388 ( 2.941 -2.821 1.254) 4.264 7.421 ( -0.180 -4.236 2.314) 4.830 7.590 ( 7.559 -3.876 -7.227) 11.154 7.705 ( -3.040 -3.734 -9.829) 10.945 8.165 ( 3.462 2.698 10.892) 11.743 8.232 ( -2.854 2.098 10.814) 11.380 8.340 ( 3.270 -1.897 10.708) 11.356 8.420 ( -4.241 -2.741 14.068) 14.947 8.606 ( 2.842 2.206 -5.161) 6.291 8.659 ( -2.293 2.882 -3.742) 5.250 8.865 ( 8.655 -4.540 -5.615) 11.272 9.043 ( -8.867 -7.789 -3.932) 12.440 10.446 ( 2.926 1.426 1.991) 3.816 10.509 ( -2.746 0.713 0.832) 2.957 10.563 ( 2.256 1.400 -1.326) 2.968 10.570 ( 0.573 -1.276 -0.543) 1.500 10.589 ( -1.008 -1.672 -0.356) 1.984 10.613 ( -2.272 1.249 -1.415) 2.953 10.640 ( 2.173 -0.291 -2.123) 3.051 10.669 ( -1.007 0.136 -2.118) 2.349 11.039 ( 3.326 0.757 0.024) 3.411 11.068 ( 4.618 -0.029 -0.921) 4.709 11.106 ( -1.030 0.441 -0.044) 1.121 11.122 ( 1.601 -0.412 -1.357) 2.139 11.155 ( 2.538 1.153 -0.469) 2.826 11.190 ( -2.555 -0.098 1.266) 2.853 11.226 ( -3.551 1.075 -1.422) 3.973 11.292 ( -5.107 -0.848 -2.091) 5.584 13.912 ( 2.521 0.510 0.944) 2.739 13.937 ( 0.819 -0.061 0.121) 0.830 13.983 ( 0.146 -0.541 -0.038) 0.561 13.989 ( -0.102 -0.743 -0.161) 0.767 14.067 ( 4.812 -1.091 0.234) 4.939 14.075 ( 1.351 0.062 1.086) 1.735 14.098 ( 0.910 -0.472 0.640) 1.209 14.151 ( 2.312 0.136 -0.002) 2.316 14.194 ( 0.330 0.571 -0.155) 0.677 14.203 ( 0.263 0.978 1.882) 2.137 14.242 ( -1.807 1.437 -0.079) 2.310 14.307 ( -2.579 -0.444 -0.698) 2.709 14.331 ( 2.129 -3.003 0.378) 3.700 14.362 ( -1.051 -1.824 0.341) 2.133 14.396 ( -2.126 -1.810 0.761) 2.894 14.413 ( -3.564 -1.519 0.082) 3.875 14.489 ( 0.275 1.929 2.537) 3.199 14.506 ( -1.339 2.622 1.689) 3.394 14.588 ( 1.297 1.832 -1.209) 2.549 14.614 ( -0.478 0.329 -0.735) 0.936 14.651 ( 1.098 -0.542 -0.196) 1.240 14.694 ( -2.484 -0.901 1.250) 2.924 14.717 ( 0.651 0.109 -1.684) 1.808 14.754 ( -2.591 -2.213 -0.578) 3.456 22.862 ( 0.220 0.054 0.389) 0.450 22.867 ( -0.249 -0.153 0.348) 0.454 22.885 ( 0.199 -0.562 -0.459) 0.752 22.888 ( -0.106 -0.608 -0.627) 0.880 22.914 ( 0.390 0.500 0.676) 0.927 22.922 ( -0.279 0.509 0.525) 0.783 22.928 ( 0.092 0.317 0.383) 0.506 22.933 ( -0.334 0.543 0.031) 0.638 24.480 ( 1.997 6.515 2.195) 7.159 24.526 ( -2.549 4.863 2.164) 5.902 24.615 ( 0.270 9.269 -2.623) 9.637 24.643 ( -2.247 6.640 -1.908) 7.265 24.886 ( 3.446 -4.108 2.102) 5.759 24.896 ( 2.773 -4.224 1.116) 5.175 24.946 ( 4.324 -1.357 -0.721) 4.589 25.011 ( -0.593 -3.041 -1.903) 3.636 25.106 ( -0.737 1.900 1.290) 2.412 25.111 ( -1.191 1.121 1.062) 1.950 25.186 ( -1.301 2.454 -0.799) 2.891 25.189 ( -1.106 2.242 -0.512) 2.552 25.293 ( -0.671 -1.197 6.693) 6.833 25.356 ( -5.668 -2.844 6.160) 8.841 25.566 ( 0.324 -5.359 -3.792) 6.573 25.619 ( -2.565 -7.904 -3.126) 8.878 25.903 ( 4.508 5.931 0.914) 7.505 25.925 ( 4.416 6.922 0.542) 8.228 26.035 ( -1.379 6.027 -1.190) 6.297 26.115 ( -6.328 7.149 -2.801) 9.950 26.340 ( 7.269 -4.818 3.037) 9.235 26.461 ( -3.869 -7.165 2.033) 8.393 26.612 ( 3.884 -6.872 -6.531) 10.245 26.669 ( -1.073 -10.411 -5.632) 11.885 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 12.554 19.032) 22.800 1.066 ( 0.000 18.979 8.970) 20.992 1.323 ( 0.000 -9.427 12.284) 15.485 1.440 ( 0.000 -12.337 3.595) 12.850 1.510 ( 0.000 6.064 0.107) 6.065 1.598 ( 0.000 -4.849 -2.215) 5.331 1.669 ( 0.000 -0.390 -5.739) 5.752 1.702 ( 0.000 3.900 -0.100) 3.902 1.800 ( 0.000 0.393 3.645) 3.666 1.807 ( 0.000 3.818 -0.091) 3.819 1.846 ( 0.000 0.207 2.845) 2.853 1.909 ( 0.000 -2.185 -2.116) 3.042 1.930 ( 0.000 6.168 -1.219) 6.287 1.999 ( 0.000 10.799 2.883) 11.177 2.051 ( 0.000 0.477 1.067) 1.169 2.055 ( 0.000 -0.541 -0.327) 0.632 2.073 ( 0.000 -4.651 2.890) 5.476 2.185 ( 0.000 0.285 3.947) 3.957 2.224 ( 0.000 0.491 1.750) 1.817 2.314 ( 0.000 3.226 0.368) 3.247 2.329 ( 0.000 -2.694 4.603) 5.334 2.339 ( 0.000 -0.144 -2.160) 2.165 2.356 ( 0.000 1.572 1.335) 2.062 2.394 ( 0.000 -1.809 -0.143) 1.815 2.447 ( 0.000 3.934 0.320) 3.947 2.465 ( 0.000 0.557 -1.517) 1.616 2.476 ( 0.000 1.684 1.387) 2.182 2.533 ( 0.000 -5.251 -0.755) 5.305 2.544 ( 0.000 -2.488 -2.028) 3.210 2.562 ( 0.000 -4.499 0.528) 4.530 2.600 ( 0.000 -0.271 -1.585) 1.608 2.610 ( 0.000 -0.111 -1.639) 1.643 2.659 ( 0.000 -4.003 0.412) 4.024 2.659 ( 0.000 -0.558 0.136) 0.575 2.675 ( 0.000 -2.975 0.595) 3.034 2.693 ( 0.000 -3.599 -1.453) 3.881 2.837 ( 0.000 3.395 3.315) 4.745 2.867 ( 0.000 -0.989 0.518) 1.117 2.899 ( 0.000 -5.154 1.092) 5.268 2.911 ( 0.000 -0.557 -1.145) 1.273 2.989 ( 0.000 9.899 -2.707) 10.262 3.024 ( 0.000 1.819 -2.036) 2.731 3.056 ( 0.000 0.859 -2.705) 2.838 3.237 ( 0.000 -10.454 -6.132) 12.120 3.314 ( 0.000 2.997 3.474) 4.588 3.351 ( 0.000 -0.867 4.529) 4.612 3.384 ( 0.000 2.745 2.174) 3.501 3.414 ( 0.000 -1.195 1.473) 1.896 3.538 ( 0.000 1.893 -0.714) 2.023 3.579 ( 0.000 -0.655 0.707) 0.964 3.640 ( 0.000 1.135 6.509) 6.607 3.660 ( 0.000 -2.471 2.108) 3.248 3.678 ( 0.000 3.585 -0.292) 3.597 3.710 ( 0.000 1.533 6.318) 6.501 3.713 ( 0.000 2.075 5.204) 5.603 3.757 ( 0.000 -2.157 4.138) 4.666 3.887 ( 0.000 5.144 -0.160) 5.146 3.921 ( 0.000 -1.203 -1.697) 2.080 3.946 ( 0.000 -1.615 -0.551) 1.707 3.963 ( 0.000 4.609 -0.982) 4.712 4.001 ( 0.000 -2.434 -1.697) 2.967 4.034 ( 0.000 0.737 0.485) 0.882 4.037 ( 0.000 -2.061 2.565) 3.290 4.082 ( 0.000 -1.215 -3.921) 4.105 4.103 ( 0.000 -1.135 -6.566) 6.663 4.126 ( 0.000 -2.531 -5.000) 5.604 4.201 ( 0.000 -1.287 2.467) 2.782 4.212 ( 0.000 -1.865 1.812) 2.600 4.238 ( 0.000 -0.838 0.470) 0.961 4.258 ( 0.000 -3.630 -0.142) 3.633 4.373 ( 0.000 1.178 5.732) 5.851 4.449 ( 0.000 -6.135 6.407) 8.870 4.531 ( 0.000 1.171 -6.655) 6.757 4.555 ( 0.000 -0.137 -4.244) 4.246 4.590 ( 0.000 3.651 -3.770) 5.248 4.663 ( 0.000 -3.520 -3.056) 4.661 4.731 ( 0.000 -0.782 1.052) 1.311 4.735 ( 0.000 -1.036 -1.820) 2.094 4.761 ( 0.000 1.294 2.252) 2.598 4.785 ( 0.000 -1.297 0.033) 1.298 4.820 ( 0.000 4.519 -0.974) 4.623 4.849 ( 0.000 2.350 1.576) 2.830 4.942 ( 0.000 -2.376 0.724) 2.484 4.965 ( 0.000 -2.600 1.295) 2.905 5.004 ( 0.000 1.381 -0.101) 1.385 5.028 ( 0.000 0.173 -3.527) 3.531 5.139 ( 0.000 2.480 -5.073) 5.647 5.167 ( 0.000 -0.254 -5.668) 5.674 5.265 ( 0.000 3.324 -1.770) 3.766 5.321 ( 0.000 -2.335 -0.543) 2.398 5.385 ( 0.000 4.848 -4.020) 6.297 5.451 ( 0.000 -2.557 -5.098) 5.703 5.532 ( 0.000 4.634 2.028) 5.059 5.576 ( 0.000 0.504 2.272) 2.327 5.591 ( 0.000 1.301 0.204) 1.317 5.605 ( 0.000 -0.297 2.883) 2.898 5.807 ( 0.000 0.297 0.882) 0.931 5.818 ( 0.000 -0.250 1.579) 1.599 5.864 ( 0.000 0.081 0.022) 0.084 5.876 ( 0.000 -1.712 -0.525) 1.791 5.968 ( 0.000 0.072 0.215) 0.226 5.989 ( 0.000 -0.511 1.369) 1.462 6.012 ( 0.000 -2.848 -0.103) 2.850 6.052 ( 0.000 -4.731 -1.323) 4.912 6.286 ( 0.000 -0.945 -1.539) 1.806 6.293 ( 0.000 -0.862 -2.449) 2.596 6.329 ( 0.000 2.140 1.432) 2.574 6.371 ( 0.000 -1.571 1.506) 2.176 6.374 ( 0.000 1.520 -1.012) 1.826 6.395 ( 0.000 -0.182 -0.649) 0.674 6.416 ( 0.000 -1.970 1.727) 2.620 6.420 ( 0.000 -1.835 0.219) 1.848 6.525 ( 0.000 2.205 -1.324) 2.572 6.541 ( 0.000 1.346 1.034) 1.697 6.545 ( 0.000 -0.002 -1.022) 1.022 6.571 ( 0.000 -1.541 1.048) 1.864 6.602 ( 0.000 0.840 1.222) 1.483 6.635 ( 0.000 -1.897 -1.553) 2.451 6.708 ( 0.000 2.443 -4.851) 5.432 6.718 ( 0.000 2.290 1.733) 2.871 6.736 ( 0.000 -0.274 -5.140) 5.147 6.762 ( 0.000 -1.658 -0.180) 1.668 6.855 ( 0.000 1.676 -2.518) 3.024 6.876 ( 0.000 -0.606 -2.117) 2.202 6.923 ( 0.000 1.263 0.519) 1.366 6.927 ( 0.000 1.004 2.709) 2.889 7.030 ( 0.000 2.727 -3.026) 4.074 7.059 ( 0.000 -0.107 -2.416) 2.419 7.166 ( 0.000 0.925 1.506) 1.768 7.202 ( 0.000 -2.930 0.941) 3.078 7.247 ( 0.000 1.372 -1.647) 2.143 7.266 ( 0.000 -0.848 -1.530) 1.750 7.362 ( 0.000 0.789 0.831) 1.146 7.386 ( 0.000 -1.565 0.888) 1.799 7.521 ( 0.000 8.576 -2.583) 8.957 7.645 ( 0.000 -3.646 -7.412) 8.260 8.179 ( 0.000 4.168 1.066) 4.303 8.233 ( 0.000 -1.931 2.483) 3.145 8.373 ( 0.000 3.747 12.426) 12.979 8.452 ( 0.000 -4.775 14.505) 15.271 8.557 ( 0.000 0.421 -5.127) 5.145 8.565 ( 0.000 -0.440 -5.015) 5.035 8.820 ( 0.000 8.367 0.998) 8.426 9.023 ( 0.000 -13.853 1.982) 13.994 10.418 ( 0.000 2.619 0.669) 2.703 10.470 ( 0.000 -2.134 -1.061) 2.383 10.502 ( 0.000 -0.353 -1.756) 1.791 10.504 ( 0.000 -1.095 -2.107) 2.375 10.599 ( 0.000 0.298 1.368) 1.401 10.607 ( 0.000 -0.662 1.559) 1.694 10.709 ( 0.000 0.773 -1.038) 1.294 10.710 ( 0.000 0.641 -1.141) 1.309 10.928 ( 0.000 0.604 0.894) 1.079 10.945 ( 0.000 -1.280 1.597) 2.046 11.028 ( 0.000 2.405 -2.756) 3.658 11.074 ( 0.000 -2.534 -3.065) 3.977 11.228 ( 0.000 1.011 2.652) 2.838 11.250 ( 0.000 -1.308 2.178) 2.541 11.362 ( 0.000 -0.114 -2.186) 2.189 11.362 ( 0.000 -0.137 -2.381) 2.385 13.854 ( 0.000 0.183 0.115) 0.217 13.854 ( 0.000 0.223 0.321) 0.391 13.889 ( 0.000 0.517 -1.093) 1.209 13.898 ( 0.000 -0.365 -1.115) 1.173 14.056 ( 0.000 3.355 0.225) 3.362 14.067 ( 0.000 5.595 0.005) 5.595 14.102 ( 0.000 -1.573 2.618) 3.054 14.129 ( 0.000 1.733 1.892) 2.565 14.169 ( 0.000 -5.052 0.055) 5.052 14.171 ( 0.000 1.175 1.875) 2.213 14.179 ( 0.000 -3.658 0.722) 3.728 14.222 ( 0.000 -3.866 0.775) 3.943 14.436 ( 0.000 1.224 -1.250) 1.749 14.440 ( 0.000 0.774 -0.989) 1.256 14.491 ( 0.000 0.910 -0.509) 1.043 14.503 ( 0.000 0.523 -1.650) 1.731 14.521 ( 0.000 0.832 0.143) 0.844 14.525 ( 0.000 -0.909 2.057) 2.249 14.612 ( 0.000 1.951 -0.713) 2.077 14.647 ( 0.000 -1.606 -1.745) 2.371 14.660 ( 0.000 3.395 1.755) 3.822 14.732 ( 0.000 -3.719 1.271) 3.930 14.760 ( 0.000 1.829 -1.707) 2.502 14.784 ( 0.000 -1.465 -0.371) 1.511 22.864 ( 0.000 0.259 -0.135) 0.293 22.869 ( 0.000 -0.244 -0.329) 0.410 22.878 ( 0.000 0.053 -0.470) 0.473 22.882 ( 0.000 -0.298 -0.477) 0.563 22.913 ( 0.000 0.336 1.192) 1.238 22.918 ( 0.000 -0.179 1.178) 1.192 22.943 ( 0.000 0.401 -0.008) 0.401 22.946 ( 0.000 0.066 -0.070) 0.096 24.584 ( 0.000 8.302 2.626) 8.708 24.673 ( 0.000 0.335 2.011) 2.039 24.675 ( 0.000 -0.199 2.705) 2.712 24.712 ( 0.000 -5.161 1.692) 5.432 24.800 ( 0.000 1.662 -2.120) 2.694 24.824 ( 0.000 -1.023 -2.579) 2.774 24.838 ( 0.000 3.332 -7.564) 8.265 24.863 ( 0.000 -0.003 -4.062) 4.062 25.160 ( 0.000 2.141 3.499) 4.103 25.184 ( 0.000 0.024 3.204) 3.204 25.301 ( 0.000 0.294 1.384) 1.415 25.306 ( 0.000 -0.391 1.980) 2.018 25.455 ( 0.000 0.127 1.686) 1.691 25.465 ( 0.000 -0.813 0.993) 1.283 25.554 ( 0.000 0.152 -1.308) 1.317 25.568 ( 0.000 -1.243 -3.732) 3.933 25.867 ( 0.000 5.632 2.069) 6.000 25.916 ( 0.000 -0.316 7.670) 7.677 26.083 ( 0.000 3.959 2.845) 4.875 26.224 ( 0.000 1.626 -3.897) 4.223 26.225 ( 0.000 -8.390 -1.356) 8.499 26.288 ( 0.000 -5.906 -1.957) 6.222 26.384 ( 0.000 0.292 -2.520) 2.537 26.448 ( 0.000 -4.385 -5.134) 6.752 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 7.954 12.059 17.764) 22.896 1.226 ( 11.835 16.482 6.936) 21.444 1.369 ( 5.026 -9.897 11.842) 16.231 1.523 ( 7.229 -5.706 1.974) 9.419 1.588 ( 5.397 1.181 -3.226) 6.398 1.621 ( 2.415 -6.941 0.389) 7.360 1.686 ( 1.000 1.142 -5.034) 5.258 1.748 ( 0.638 -4.789 -3.861) 6.184 1.784 ( -1.583 -0.242 2.142) 2.674 1.811 ( -1.515 -2.268 2.292) 3.563 1.873 ( 1.586 4.941 -0.592) 5.223 1.932 ( 1.551 0.832 -1.739) 2.474 1.972 ( 6.431 6.956 2.792) 9.876 2.007 ( -0.549 7.983 3.081) 8.575 2.054 ( -0.513 0.143 2.831) 2.881 2.055 ( 1.177 -1.979 0.156) 2.308 2.099 ( -0.855 -1.853 2.565) 3.277 2.152 ( -2.062 -4.407 2.726) 5.577 2.190 ( 1.371 5.638 3.102) 6.580 2.250 ( -3.438 3.495 -0.973) 4.999 2.290 ( -2.656 -0.403 2.670) 3.788 2.331 ( -1.316 1.727 0.519) 2.233 2.379 ( 1.786 1.508 -0.558) 2.403 2.412 ( 1.260 1.401 1.196) 2.231 2.466 ( -0.400 -0.413 -1.141) 1.278 2.480 ( 1.059 0.941 2.497) 2.871 2.508 ( 3.195 2.163 -1.638) 4.192 2.519 ( -1.317 2.301 -2.570) 3.692 2.544 ( -0.228 -1.164 0.620) 1.338 2.577 ( -0.990 -2.117 -0.604) 2.414 2.595 ( 1.230 -6.265 -0.597) 6.412 2.595 ( 3.818 -4.247 -2.705) 6.319 2.636 ( -1.844 -0.928 0.238) 2.078 2.658 ( -1.323 -0.370 -0.105) 1.378 2.674 ( -0.308 -3.757 -1.292) 3.985 2.680 ( -0.873 -2.643 -1.241) 3.048 2.810 ( -1.130 3.114 -1.188) 3.519 2.887 ( -0.201 -3.549 0.870) 3.660 2.904 ( 1.786 -1.972 2.230) 3.472 2.948 ( 3.012 -1.933 0.884) 3.686 2.995 ( 1.051 7.152 -2.368) 7.607 3.063 ( 3.513 5.317 -0.357) 6.383 3.078 ( 2.860 -2.034 -1.464) 3.803 3.231 ( -0.512 -8.418 -4.634) 9.623 3.266 ( -2.913 2.889 4.387) 6.007 3.317 ( -2.268 -2.142 4.866) 5.780 3.414 ( 1.041 3.795 0.983) 4.056 3.461 ( 2.024 0.268 0.996) 2.272 3.479 ( -3.379 -0.210 1.865) 3.866 3.531 ( -2.895 -3.274 1.971) 4.794 3.576 ( -5.970 2.216 4.604) 7.858 3.613 ( -4.846 -1.075 3.343) 5.985 3.661 ( -0.230 2.746 0.876) 2.892 3.715 ( 0.713 -2.519 1.566) 3.051 3.737 ( -0.947 3.681 1.809) 4.210 3.769 ( 1.818 3.061 3.856) 5.248 3.839 ( -2.602 0.439 2.273) 3.483 3.888 ( -4.414 -1.094 -2.473) 5.176 3.937 ( -2.470 2.651 -0.108) 3.624 3.950 ( -0.153 0.878 -1.541) 1.780 3.981 ( -3.131 -0.343 -4.241) 5.283 3.991 ( -0.002 -2.464 0.330) 2.486 4.038 ( -1.454 0.264 -4.419) 4.660 4.101 ( -1.753 -5.458 -1.041) 5.827 4.164 ( 6.757 1.464 0.369) 6.923 4.180 ( 3.988 -0.629 -0.991) 4.157 4.249 ( 2.324 2.314 0.954) 3.415 4.255 ( 4.313 1.951 0.549) 4.765 4.288 ( 4.373 -0.987 1.036) 4.601 4.313 ( 1.966 0.247 1.091) 2.262 4.345 ( -0.513 -0.824 4.572) 4.674 4.427 ( -2.836 -5.443 3.444) 7.038 4.465 ( -2.858 0.581 -2.224) 3.667 4.501 ( -3.381 -1.453 -2.689) 4.558 4.555 ( -3.266 1.030 -3.735) 5.067 4.606 ( -4.666 -2.334 -2.514) 5.791 4.657 ( -4.488 1.874 2.514) 5.475 4.695 ( -2.551 -0.150 1.683) 3.060 4.738 ( -6.846 -0.997 3.410) 7.713 4.753 ( -3.765 -1.304 1.858) 4.396 4.861 ( -0.160 3.693 -2.062) 4.233 4.908 ( 1.480 1.089 -2.987) 3.507 4.929 ( 1.809 -2.337 1.725) 3.422 4.950 ( 1.211 -3.056 -0.832) 3.391 5.025 ( -5.156 1.230 -2.847) 6.017 5.051 ( 0.214 0.200 -1.645) 1.671 5.081 ( -3.678 0.131 -4.295) 5.655 5.122 ( 4.193 -2.997 -4.345) 6.742 5.251 ( 3.942 2.972 -1.768) 5.244 5.292 ( 0.111 0.139 -3.040) 3.045 5.382 ( 0.350 2.393 -5.885) 6.362 5.441 ( -1.301 -1.839 -5.941) 6.354 5.558 ( 1.356 0.782 1.972) 2.518 5.570 ( 2.725 -0.158 2.772) 3.890 5.614 ( 0.021 -0.557 1.231) 1.351 5.630 ( 1.109 -2.136 0.655) 2.494 5.851 ( 2.613 3.716 1.674) 4.841 5.867 ( 1.581 1.530 1.944) 2.936 5.910 ( 3.550 0.814 -0.054) 3.643 5.936 ( 3.921 -2.805 1.867) 5.170 5.981 ( 1.509 -0.039 0.187) 1.521 5.999 ( 1.442 3.217 -0.118) 3.527 6.028 ( 2.738 -3.926 -2.246) 5.287 6.077 ( 2.466 -3.987 -0.625) 4.729 6.296 ( 1.482 0.357 -1.247) 1.970 6.301 ( 0.114 0.232 -1.362) 1.386 6.356 ( 0.984 0.679 -2.427) 2.705 6.367 ( -0.076 1.847 -0.000) 1.849 6.374 ( -0.578 -0.811 -1.585) 1.872 6.397 ( 0.803 -0.539 0.096) 0.972 6.408 ( 0.081 -1.822 -1.078) 2.119 6.435 ( 1.205 -2.853 0.593) 3.154 6.506 ( -2.417 1.518 -0.329) 2.873 6.522 ( -1.053 -0.084 0.853) 1.358 6.541 ( -0.083 0.059 0.857) 0.863 6.561 ( -1.288 -1.214 1.677) 2.438 6.588 ( -1.212 0.339 0.294) 1.293 6.615 ( -1.651 -1.446 -2.045) 3.000 6.702 ( 0.667 2.099 -3.159) 3.851 6.727 ( -0.292 -0.493 -3.913) 3.955 6.778 ( 1.713 2.025 -0.583) 2.716 6.797 ( 0.907 0.098 -0.138) 0.923 6.853 ( 0.480 1.983 -1.818) 2.733 6.874 ( -0.759 -0.089 -1.620) 1.791 6.906 ( -0.116 2.450 1.166) 2.716 6.934 ( 1.243 -0.109 1.984) 2.344 7.004 ( -2.164 4.447 -1.851) 5.281 7.059 ( -1.179 -1.145 -1.957) 2.555 7.185 ( 2.006 2.948 1.562) 3.893 7.232 ( 0.981 1.867 0.031) 2.109 7.265 ( 2.754 -3.173 0.041) 4.202 7.293 ( 2.760 -2.892 0.094) 3.999 7.341 ( -1.048 1.735 -0.300) 2.049 7.392 ( 1.488 -3.181 -0.581) 3.559 7.510 ( -1.154 8.532 -3.658) 9.355 7.647 ( -0.444 -5.510 -7.717) 9.492 8.183 ( 0.914 3.952 5.230) 6.619 8.240 ( 0.996 -2.235 5.239) 5.782 8.350 ( -2.049 3.375 12.125) 12.752 8.424 ( -2.586 -4.413 14.099) 14.998 8.589 ( 3.302 2.481 -5.465) 6.850 8.640 ( 5.705 -2.953 -6.064) 8.834 8.797 ( -2.105 7.584 -0.206) 7.873 8.978 ( -3.943 -12.110 0.482) 12.745 10.438 ( 1.742 2.885 0.688) 3.440 10.497 ( 1.352 -3.261 -0.948) 3.655 10.523 ( 2.670 0.942 -2.126) 3.541 10.543 ( 2.420 -1.178 -2.169) 3.457 10.591 ( -0.361 0.360 1.272) 1.370 10.598 ( -0.853 -0.471 1.060) 1.440 10.685 ( -1.843 1.228 -1.376) 2.607 10.698 ( -1.373 -0.076 -1.390) 1.955 10.970 ( 3.870 0.653 0.326) 3.938 10.986 ( 3.460 -0.944 0.715) 3.657 11.049 ( 2.381 1.662 -2.511) 3.839 11.080 ( 0.933 -1.626 -2.731) 3.313 11.208 ( -1.903 1.167 2.415) 3.288 11.230 ( -1.872 -1.213 2.175) 3.116 11.326 ( -2.944 0.912 -2.132) 3.747 11.345 ( -2.249 -1.076 -2.221) 3.339 13.871 ( 1.750 0.358 0.833) 1.971 13.878 ( 2.087 -0.462 0.845) 2.299 13.939 ( 4.216 0.225 -1.518) 4.486 13.949 ( 4.337 -0.726 -1.528) 4.656 14.038 ( -1.327 2.289 1.214) 2.911 14.052 ( -1.041 2.147 1.795) 2.985 14.092 ( -0.005 1.767 0.820) 1.948 14.153 ( -0.270 0.521 0.441) 0.734 14.167 ( 2.210 0.295 1.664) 2.782 14.173 ( 0.324 -3.833 0.108) 3.849 14.217 ( 2.322 -2.429 0.863) 3.469 14.228 ( 0.833 -2.863 0.440) 3.014 14.404 ( -3.680 1.728 -1.358) 4.287 14.415 ( -2.436 0.730 -0.460) 2.584 14.445 ( -3.508 0.393 -0.927) 3.649 14.464 ( -3.553 -1.378 -0.826) 3.900 14.519 ( 0.368 1.709 2.517) 3.065 14.543 ( 1.138 -0.802 1.201) 1.838 14.599 ( -0.973 2.397 0.094) 2.588 14.639 ( -0.864 -0.436 -0.684) 1.185 14.649 ( -0.528 1.949 0.693) 2.135 14.713 ( -1.527 -3.441 0.807) 3.850 14.745 ( -1.492 1.235 -1.412) 2.397 14.762 ( -1.895 -1.069 -0.707) 2.288 22.864 ( 0.006 0.280 -0.126) 0.307 22.869 ( 0.003 -0.162 -0.275) 0.319 22.875 ( -0.210 -0.089 -0.345) 0.414 22.880 ( -0.163 -0.445 -0.523) 0.706 22.917 ( 0.299 0.445 1.078) 1.204 22.922 ( 0.328 -0.127 0.989) 1.049 22.940 ( -0.248 0.452 0.139) 0.534 22.944 ( -0.194 0.035 0.010) 0.197 24.600 ( 1.381 8.692 2.584) 9.172 24.649 ( -0.607 4.040 2.454) 4.765 24.721 ( 2.696 -3.788 2.358) 5.213 24.737 ( 2.105 -5.273 1.902) 5.988 24.787 ( -0.128 5.366 -2.298) 5.839 24.820 ( -1.137 4.668 -5.457) 7.270 24.869 ( 1.201 -1.321 -3.379) 3.822 24.880 ( 3.182 -4.259 -2.726) 5.975 25.143 ( -0.875 2.059 3.388) 4.060 25.163 ( -1.616 0.199 3.239) 3.625 25.263 ( -3.305 0.237 2.768) 4.318 25.271 ( -2.780 -0.190 2.149) 3.519 25.396 ( -4.616 3.709 0.552) 5.947 25.456 ( -3.597 -0.167 -0.883) 3.708 25.501 ( -2.106 -2.862 -0.228) 3.561 25.532 ( -3.913 -4.204 -2.946) 6.454 25.952 ( 5.638 5.584 1.518) 8.079 25.956 ( 4.847 3.867 3.959) 7.357 26.103 ( 2.193 3.653 3.049) 5.239 26.207 ( 0.347 -0.051 -3.666) 3.683 26.266 ( 1.517 -4.605 -0.060) 4.848 26.322 ( 1.755 -3.730 -3.882) 5.663 26.386 ( 0.786 -4.708 -1.851) 5.120 26.463 ( 1.024 -6.525 -4.676) 8.093 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 12.844 8.962 12.509) 20.044 1.458 ( 9.649 10.757 4.103) 15.022 1.527 ( 9.271 -9.491 8.198) 15.597 1.615 ( -5.851 2.110 4.398) 7.617 1.647 ( 1.073 -1.550 -0.678) 2.003 1.677 ( -1.459 -2.089 -1.009) 2.740 1.694 ( 1.926 -0.729 -1.646) 2.636 1.698 ( -5.664 0.293 1.052) 5.768 1.760 ( 1.638 -3.592 3.020) 4.971 1.762 ( 1.244 -2.542 0.597) 2.893 1.838 ( -3.033 2.002 0.862) 3.736 1.882 ( -5.632 -2.446 1.999) 6.457 1.980 ( -0.420 1.438 -0.452) 1.565 2.001 ( -2.089 -0.201 0.716) 2.217 2.022 ( -1.552 -0.447 1.269) 2.054 2.071 ( -3.595 -2.742 1.243) 4.689 2.122 ( 3.688 2.822 -0.693) 4.695 2.181 ( 3.683 -1.272 0.999) 4.022 2.202 ( -1.126 0.475 0.428) 1.295 2.242 ( 0.026 -0.968 2.066) 2.281 2.306 ( 3.200 2.346 -1.674) 4.307 2.331 ( 0.930 0.644 -2.957) 3.166 2.395 ( -1.169 1.258 -0.856) 1.919 2.429 ( -3.184 -3.333 -0.788) 4.676 2.480 ( 3.259 5.213 -0.396) 6.160 2.491 ( 3.658 5.314 -1.632) 6.655 2.508 ( 1.096 4.394 0.064) 4.529 2.549 ( 1.855 -0.635 1.655) 2.566 2.572 ( 1.681 -1.073 -0.733) 2.125 2.587 ( -2.253 2.033 -0.729) 3.121 2.603 ( -0.464 0.289 -2.610) 2.667 2.613 ( -1.506 0.220 -0.136) 1.528 2.629 ( 1.481 -1.003 -1.354) 2.244 2.657 ( 0.100 -4.257 -1.863) 4.647 2.674 ( 1.145 -1.160 0.644) 1.753 2.686 ( -0.395 -2.728 -1.487) 3.132 2.828 ( 5.595 3.024 -1.290) 6.489 2.929 ( 3.515 -6.745 -0.634) 7.632 2.930 ( 0.281 1.264 0.064) 1.297 2.972 ( -1.342 -2.458 -0.767) 2.904 3.094 ( 9.349 6.909 1.599) 11.734 3.139 ( 4.197 3.199 3.538) 6.354 3.192 ( 5.214 -2.681 1.078) 5.961 3.208 ( -2.401 2.207 4.250) 5.358 3.235 ( 2.706 -4.280 -1.469) 5.273 3.263 ( -2.447 -2.822 5.391) 6.559 3.366 ( -12.021 3.477 3.086) 12.888 3.410 ( -8.094 0.951 0.391) 8.159 3.433 ( 0.075 1.360 3.005) 3.299 3.449 ( -1.101 2.092 2.688) 3.580 3.518 ( 1.746 -4.634 2.882) 5.729 3.544 ( -0.328 -4.473 3.494) 5.685 3.681 ( 1.692 2.834 -1.253) 3.530 3.698 ( 0.437 2.030 1.676) 2.669 3.737 ( 0.379 2.445 1.336) 2.812 3.781 ( -0.819 2.551 1.226) 2.946 3.788 ( -6.128 1.902 0.557) 6.441 3.819 ( -0.785 -3.753 0.436) 3.859 3.853 ( -4.844 -0.484 1.307) 5.040 3.880 ( -5.441 -2.812 1.143) 6.230 3.942 ( 1.148 2.681 -0.868) 3.043 3.964 ( -1.314 -0.348 0.859) 1.607 4.003 ( -1.443 -0.023 -0.723) 1.614 4.036 ( -3.138 -2.950 -1.565) 4.582 4.230 ( 1.724 5.560 -0.954) 5.899 4.265 ( 2.402 2.223 -0.308) 3.288 4.279 ( -1.568 2.932 -1.432) 3.620 4.296 ( -1.693 4.675 -1.284) 5.135 4.313 ( 0.401 2.421 0.273) 2.469 4.342 ( 1.232 -0.880 -2.311) 2.762 4.352 ( -2.335 -1.828 -2.196) 3.690 4.394 ( 1.410 -1.285 -1.449) 2.395 4.477 ( 0.994 -0.701 1.365) 1.829 4.489 ( 3.248 -0.114 1.336) 3.514 4.514 ( 3.185 -0.193 2.807) 4.250 4.542 ( 0.125 -1.855 2.186) 2.870 4.587 ( -4.031 0.020 3.577) 5.390 4.628 ( -1.461 -3.578 -1.579) 4.175 4.664 ( -2.378 -0.511 2.486) 3.479 4.709 ( -5.377 -3.958 -1.488) 6.840 4.748 ( -1.592 0.931 0.383) 1.883 4.831 ( -2.338 -3.924 1.520) 4.814 4.840 ( -4.059 -2.627 0.693) 4.885 4.903 ( -4.394 -5.594 4.158) 8.239 5.046 ( 4.435 5.077 -6.694) 9.500 5.121 ( 0.614 3.226 -6.001) 6.840 5.141 ( 4.430 -2.723 -6.178) 8.075 5.211 ( 0.596 -4.670 -4.060) 6.217 5.355 ( 5.863 1.583 -2.150) 6.442 5.365 ( 5.568 0.175 -1.582) 5.791 5.416 ( 1.290 -0.646 -3.406) 3.699 5.432 ( -0.243 -1.768 -1.713) 2.474 5.567 ( 0.563 1.331 -0.131) 1.451 5.602 ( -0.434 -0.961 -0.528) 1.179 5.608 ( -0.705 -1.916 -1.191) 2.363 5.614 ( -1.668 -1.424 -0.022) 2.194 5.877 ( 0.603 3.383 0.825) 3.533 5.883 ( 0.218 2.944 0.943) 3.099 5.949 ( 0.168 -2.591 0.513) 2.646 5.969 ( -0.900 -3.093 0.996) 3.371 6.040 ( 2.805 2.389 -1.172) 3.867 6.044 ( 2.116 4.305 -1.329) 4.978 6.093 ( 2.966 -2.111 -0.692) 3.706 6.119 ( 0.714 -3.044 -0.841) 3.238 6.305 ( 0.950 1.498 0.060) 1.775 6.326 ( 0.761 -0.057 -0.093) 0.769 6.350 ( -1.109 0.746 -1.508) 2.015 6.362 ( -0.439 0.026 -0.804) 0.916 6.389 ( 1.252 -0.831 -0.417) 1.559 6.404 ( 0.734 0.998 -1.850) 2.226 6.428 ( 1.341 -1.938 -2.781) 3.645 6.446 ( -0.887 -0.994 -0.092) 1.335 6.490 ( 0.409 0.406 -0.321) 0.660 6.506 ( -2.247 0.698 1.805) 2.966 6.523 ( 0.293 -2.107 -0.987) 2.345 6.535 ( -0.551 -1.712 0.929) 2.024 6.577 ( 2.166 1.034 -1.534) 2.849 6.600 ( 1.694 -1.159 -1.427) 2.499 6.675 ( -4.735 1.167 -2.545) 5.501 6.681 ( -4.251 0.457 -3.338) 5.424 6.799 ( 1.776 2.475 0.544) 3.094 6.816 ( 1.557 1.456 1.766) 2.768 6.847 ( -1.223 1.116 0.592) 1.758 6.857 ( -0.652 0.805 1.270) 1.639 6.915 ( 0.862 4.211 -0.202) 4.303 6.950 ( -2.630 4.978 -0.930) 5.707 6.966 ( 1.355 -0.739 -1.159) 1.930 7.010 ( -2.823 -1.036 -0.626) 3.072 7.234 ( 1.937 3.055 0.995) 3.752 7.254 ( 0.284 2.805 1.662) 3.273 7.310 ( 1.456 -4.666 1.278) 5.052 7.320 ( 0.426 -3.415 1.487) 3.749 7.376 ( 3.910 4.427 -2.362) 6.361 7.455 ( -1.639 6.446 -4.841) 8.226 7.493 ( 4.702 -4.873 -5.007) 8.421 7.603 ( -4.097 -7.071 -7.459) 11.064 8.225 ( 2.974 3.577 9.597) 10.665 8.275 ( 0.826 0.516 10.408) 10.453 8.303 ( -0.908 -0.153 10.703) 10.743 8.358 ( -3.564 -3.748 12.717) 13.728 8.667 ( 3.945 4.460 -4.822) 7.662 8.740 ( -2.840 5.719 -2.943) 7.031 8.765 ( 5.595 -5.486 -4.768) 9.173 8.881 ( -5.396 -8.886 -2.442) 10.679 10.482 ( 2.488 2.364 1.083) 3.599 10.521 ( 0.504 -0.671 0.052) 0.841 10.538 ( -1.069 -0.509 0.940) 1.512 10.558 ( -1.073 -1.515 0.183) 1.866 10.596 ( 2.119 1.765 -2.070) 3.448 10.624 ( 2.158 -1.166 -2.454) 3.470 10.643 ( -2.153 1.417 -1.974) 3.247 10.664 ( -1.773 -0.746 -2.306) 3.002 11.054 ( 3.826 0.838 0.396) 3.937 11.066 ( 4.112 -0.360 0.239) 4.135 11.111 ( 0.558 0.252 -0.905) 1.093 11.117 ( 1.239 -0.295 -1.698) 2.123 11.175 ( 1.220 0.986 0.365) 1.611 11.188 ( -0.535 -0.327 0.763) 0.988 11.248 ( -4.390 1.277 -1.879) 4.943 11.272 ( -4.740 -1.249 -2.110) 5.336 13.920 ( 2.792 0.419 1.768) 3.331 13.929 ( 2.666 -0.602 1.755) 3.248 13.976 ( -1.823 -0.023 1.404) 2.301 13.981 ( -1.621 -0.345 0.912) 1.892 14.065 ( 4.327 0.694 -0.969) 4.489 14.081 ( 2.533 -0.575 -0.593) 2.664 14.098 ( 0.337 1.547 -0.275) 1.608 14.137 ( -1.802 -1.879 -1.553) 3.031 14.203 ( 4.019 1.226 0.906) 4.299 14.227 ( 3.306 0.676 0.821) 3.473 14.248 ( 1.483 -0.511 0.299) 1.597 14.275 ( 2.505 -2.287 -0.492) 3.427 14.316 ( -3.687 1.544 0.327) 4.011 14.343 ( -4.189 -0.415 0.323) 4.222 14.358 ( -4.467 -1.717 -0.042) 4.786 14.371 ( -4.894 -2.334 0.046) 5.422 14.534 ( 1.170 2.716 2.470) 3.853 14.561 ( -0.750 2.713 1.414) 3.150 14.586 ( 0.992 -1.551 1.704) 2.509 14.620 ( -1.275 -1.389 0.327) 1.913 14.655 ( 1.198 1.600 -0.295) 2.020 14.686 ( -1.029 -0.203 -0.894) 1.379 14.708 ( -1.405 -0.682 -0.768) 1.740 14.721 ( -1.853 -1.069 -1.346) 2.527 22.865 ( 0.106 0.280 -0.070) 0.308 22.868 ( -0.131 0.227 -0.097) 0.280 22.873 ( 0.059 -0.539 -0.374) 0.659 22.876 ( -0.182 -0.582 -0.456) 0.761 22.924 ( 0.419 0.522 0.781) 1.028 22.930 ( 0.378 -0.005 0.596) 0.706 22.933 ( -0.380 0.459 0.443) 0.742 22.938 ( -0.375 -0.003 0.230) 0.440 24.630 ( 1.215 9.012 2.597) 9.457 24.643 ( -0.239 7.396 2.653) 7.861 24.764 ( 0.958 -0.414 0.427) 1.128 24.770 ( 0.563 -1.472 1.080) 1.910 24.799 ( 1.447 3.369 -1.094) 3.826 24.815 ( 0.279 0.757 -1.417) 1.630 24.901 ( 2.036 -3.753 -2.050) 4.736 24.927 ( 0.414 -6.094 -2.385) 6.557 25.141 ( 0.115 1.838 2.829) 3.376 25.146 ( 0.483 1.988 2.599) 3.308 25.199 ( -1.848 -0.722 3.346) 3.890 25.216 ( -2.337 -1.515 2.675) 3.862 25.318 ( -1.855 5.627 -0.366) 5.936 25.349 ( -4.611 3.303 -0.024) 5.671 25.450 ( -2.192 -6.610 -2.598) 7.433 25.463 ( -2.512 -8.770 -2.781) 9.537 26.040 ( 4.127 8.156 2.334) 9.434 26.076 ( 2.323 9.126 1.107) 9.482 26.158 ( 4.037 2.568 0.808) 4.852 26.237 ( 0.242 -0.548 -1.686) 1.789 26.263 ( -0.122 1.843 -0.388) 1.887 26.314 ( -2.131 -1.811 -1.015) 2.975 26.430 ( 2.702 -12.146 -4.387) 13.194 26.469 ( -0.784 -10.217 -4.571) 11.220 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 0.000 -17.634) 17.634 0.955 ( 0.000 0.000 17.634) 17.634 0.996 ( 0.000 0.000 -23.796) 23.796 0.996 ( 0.000 0.000 23.796) 23.796 1.671 ( 0.000 0.000 -2.201) 2.201 1.671 ( 0.000 0.000 2.201) 2.201 1.808 ( 0.000 0.000 -0.108) 0.108 1.808 ( 0.000 0.000 0.108) 0.108 1.858 ( 0.000 0.000 -3.292) 3.292 1.858 ( 0.000 0.000 3.292) 3.292 1.901 ( 0.000 0.000 -24.376) 24.376 1.901 ( 0.000 0.000 24.376) 24.376 2.010 ( 0.000 0.000 -1.281) 1.281 2.010 ( 0.000 0.000 1.281) 1.281 2.071 ( 0.000 0.000 -2.512) 2.512 2.071 ( 0.000 0.000 2.512) 2.512 2.195 ( 0.000 0.000 -1.871) 1.871 2.195 ( 0.000 0.000 1.871) 1.871 2.217 ( 0.000 0.000 -1.974) 1.974 2.217 ( 0.000 0.000 1.974) 1.974 2.232 ( 0.000 0.000 -1.913) 1.913 2.232 ( 0.000 0.000 1.913) 1.913 2.319 ( 0.000 0.000 -3.335) 3.335 2.319 ( 0.000 0.000 3.335) 3.335 2.446 ( 0.000 0.000 -3.202) 3.202 2.446 ( 0.000 0.000 3.202) 3.202 2.458 ( 0.000 0.000 -3.975) 3.975 2.458 ( 0.000 0.000 3.975) 3.975 2.645 ( 0.000 0.000 -1.811) 1.811 2.645 ( 0.000 0.000 1.811) 1.811 2.659 ( 0.000 0.000 -5.156) 5.156 2.659 ( 0.000 0.000 5.156) 5.156 2.670 ( 0.000 0.000 -1.286) 1.286 2.670 ( 0.000 0.000 1.286) 1.286 2.734 ( 0.000 0.000 -0.696) 0.696 2.734 ( 0.000 0.000 0.696) 0.696 2.822 ( 0.000 0.000 -7.691) 7.691 2.822 ( 0.000 0.000 7.691) 7.691 2.920 ( 0.000 0.000 -1.487) 1.487 2.920 ( 0.000 0.000 1.487) 1.487 3.045 ( 0.000 0.000 -4.300) 4.300 3.045 ( 0.000 0.000 4.300) 4.300 3.230 ( 0.000 0.000 -2.070) 2.070 3.230 ( 0.000 0.000 2.070) 2.070 3.302 ( 0.000 0.000 -0.996) 0.996 3.302 ( 0.000 0.000 0.996) 0.996 3.443 ( 0.000 0.000 -1.617) 1.617 3.443 ( 0.000 0.000 1.617) 1.617 3.497 ( 0.000 0.000 -3.069) 3.069 3.497 ( 0.000 0.000 3.069) 3.069 3.558 ( 0.000 0.000 -5.688) 5.688 3.558 ( 0.000 0.000 5.688) 5.688 3.723 ( 0.000 0.000 -1.084) 1.084 3.723 ( 0.000 0.000 1.084) 1.084 3.802 ( 0.000 0.000 -4.712) 4.712 3.802 ( 0.000 0.000 4.712) 4.712 3.922 ( 0.000 0.000 -2.939) 2.939 3.922 ( 0.000 0.000 2.939) 2.939 3.924 ( 0.000 0.000 -5.152) 5.152 3.924 ( 0.000 0.000 5.152) 5.152 4.068 ( 0.000 0.000 -0.782) 0.782 4.068 ( 0.000 0.000 0.782) 0.782 4.085 ( 0.000 0.000 -6.451) 6.451 4.085 ( 0.000 0.000 6.451) 6.451 4.137 ( 0.000 0.000 -1.173) 1.173 4.137 ( 0.000 0.000 1.173) 1.173 4.189 ( 0.000 0.000 -2.495) 2.495 4.189 ( 0.000 0.000 2.495) 2.495 4.423 ( 0.000 0.000 -4.160) 4.160 4.423 ( 0.000 0.000 4.160) 4.160 4.431 ( 0.000 0.000 -9.443) 9.443 4.431 ( 0.000 0.000 9.443) 9.443 4.463 ( 0.000 0.000 -8.122) 8.122 4.463 ( 0.000 0.000 8.122) 8.122 4.684 ( 0.000 0.000 -1.727) 1.727 4.684 ( 0.000 0.000 1.727) 1.727 4.699 ( 0.000 0.000 -1.469) 1.469 4.699 ( 0.000 0.000 1.469) 1.469 4.728 ( 0.000 0.000 -1.393) 1.393 4.728 ( 0.000 0.000 1.393) 1.393 4.879 ( 0.000 0.000 -1.217) 1.217 4.879 ( 0.000 0.000 1.217) 1.217 4.944 ( 0.000 0.000 -0.720) 0.720 4.944 ( 0.000 0.000 0.720) 0.720 4.961 ( 0.000 0.000 -7.992) 7.992 4.961 ( 0.000 0.000 7.992) 7.992 5.120 ( 0.000 0.000 -1.208) 1.208 5.120 ( 0.000 0.000 1.208) 1.208 5.182 ( 0.000 0.000 -4.624) 4.624 5.182 ( 0.000 0.000 4.624) 4.624 5.389 ( 0.000 0.000 -1.409) 1.409 5.389 ( 0.000 0.000 1.409) 1.409 5.486 ( 0.000 0.000 -4.081) 4.081 5.486 ( 0.000 0.000 4.081) 4.081 5.604 ( 0.000 0.000 -2.847) 2.847 5.604 ( 0.000 0.000 2.847) 2.847 5.844 ( 0.000 0.000 -1.157) 1.157 5.844 ( 0.000 0.000 1.157) 1.157 5.882 ( 0.000 0.000 -0.806) 0.806 5.882 ( 0.000 0.000 0.806) 0.806 6.024 ( 0.000 0.000 -3.049) 3.049 6.024 ( 0.000 0.000 3.049) 3.049 6.126 ( 0.000 0.000 -2.467) 2.467 6.126 ( 0.000 0.000 2.467) 2.467 6.257 ( 0.000 0.000 -2.892) 2.892 6.257 ( 0.000 0.000 2.892) 2.892 6.319 ( 0.000 0.000 -1.431) 1.431 6.319 ( 0.000 0.000 1.431) 1.431 6.451 ( 0.000 0.000 -2.712) 2.712 6.451 ( 0.000 0.000 2.712) 2.712 6.481 ( 0.000 0.000 -2.811) 2.811 6.481 ( 0.000 0.000 2.811) 2.811 6.539 ( 0.000 0.000 -2.899) 2.899 6.539 ( 0.000 0.000 2.899) 2.899 6.562 ( 0.000 0.000 -0.483) 0.483 6.562 ( 0.000 0.000 0.483) 0.483 6.565 ( 0.000 0.000 -2.980) 2.980 6.565 ( 0.000 0.000 2.980) 2.980 6.615 ( 0.000 0.000 -1.163) 1.163 6.615 ( 0.000 0.000 1.163) 1.163 6.816 ( 0.000 0.000 -0.315) 0.315 6.816 ( 0.000 0.000 0.315) 0.315 6.825 ( 0.000 0.000 -2.737) 2.737 6.825 ( 0.000 0.000 2.737) 2.737 6.849 ( 0.000 0.000 -1.064) 1.064 6.849 ( 0.000 0.000 1.064) 1.064 6.888 ( 0.000 0.000 -4.938) 4.938 6.888 ( 0.000 0.000 4.938) 4.938 7.181 ( 0.000 0.000 -0.425) 0.425 7.181 ( 0.000 0.000 0.425) 0.425 7.255 ( 0.000 0.000 -0.054) 0.054 7.255 ( 0.000 0.000 0.054) 0.054 7.393 ( 0.000 0.000 -0.180) 0.180 7.393 ( 0.000 0.000 0.180) 0.180 7.424 ( 0.000 0.000 -0.332) 0.332 7.424 ( 0.000 0.000 0.332) 0.332 8.342 ( 0.000 0.000 -12.385) 12.385 8.342 ( 0.000 0.000 12.385) 12.385 8.421 ( 0.000 0.000 -7.805) 7.805 8.421 ( 0.000 0.000 7.805) 7.805 8.543 ( 0.000 0.000 -9.617) 9.617 8.543 ( 0.000 0.000 9.617) 9.617 9.022 ( 0.000 0.000 -22.135) 22.135 9.022 ( 0.000 0.000 22.135) 22.135 10.495 ( 0.000 0.000 -1.384) 1.384 10.495 ( 0.000 0.000 1.384) 1.384 10.499 ( 0.000 0.000 -0.090) 0.090 10.499 ( 0.000 0.000 0.090) 0.090 10.625 ( 0.000 0.000 -2.199) 2.199 10.625 ( 0.000 0.000 2.199) 2.199 10.657 ( 0.000 0.000 -0.854) 0.854 10.657 ( 0.000 0.000 0.854) 0.854 10.938 ( 0.000 0.000 -0.998) 0.998 10.938 ( 0.000 0.000 0.998) 0.998 11.059 ( 0.000 0.000 -3.204) 3.204 11.059 ( 0.000 0.000 3.204) 3.204 11.293 ( 0.000 0.000 -3.819) 3.819 11.293 ( 0.000 0.000 3.819) 3.819 11.328 ( 0.000 0.000 -1.912) 1.912 11.328 ( 0.000 0.000 1.912) 1.912 13.855 ( 0.000 0.000 -0.789) 0.789 13.855 ( 0.000 0.000 0.789) 0.789 13.856 ( 0.000 0.000 -1.479) 1.479 13.856 ( 0.000 0.000 1.479) 1.479 13.962 ( 0.000 0.000 -0.391) 0.391 13.962 ( 0.000 0.000 0.391) 0.391 14.185 ( 0.000 0.000 -0.286) 0.286 14.185 ( 0.000 0.000 0.286) 0.286 14.221 ( 0.000 0.000 -4.782) 4.782 14.221 ( 0.000 0.000 4.782) 4.782 14.303 ( 0.000 0.000 -0.314) 0.314 14.303 ( 0.000 0.000 0.314) 0.314 14.362 ( 0.000 0.000 -1.849) 1.849 14.362 ( 0.000 0.000 1.849) 1.849 14.438 ( 0.000 0.000 -1.509) 1.509 14.438 ( 0.000 0.000 1.509) 1.509 14.580 ( 0.000 0.000 -4.129) 4.129 14.580 ( 0.000 0.000 4.129) 4.129 14.584 ( 0.000 0.000 -1.646) 1.646 14.584 ( 0.000 0.000 1.646) 1.646 14.628 ( 0.000 0.000 -0.300) 0.300 14.628 ( 0.000 0.000 0.300) 0.300 14.836 ( 0.000 0.000 -2.455) 2.455 14.836 ( 0.000 0.000 2.455) 2.455 22.873 ( 0.000 0.000 -0.913) 0.913 22.873 ( 0.000 0.000 0.913) 0.913 22.876 ( 0.000 0.000 -0.070) 0.070 22.876 ( 0.000 0.000 0.070) 0.070 22.924 ( 0.000 0.000 -0.339) 0.339 22.924 ( 0.000 0.000 0.339) 0.339 22.931 ( 0.000 0.000 -0.078) 0.078 22.931 ( 0.000 0.000 0.078) 0.078 24.418 ( 0.000 0.000 -2.574) 2.574 24.418 ( 0.000 0.000 2.574) 2.574 24.729 ( 0.000 0.000 -1.734) 1.734 24.729 ( 0.000 0.000 1.734) 1.734 24.762 ( 0.000 0.000 -3.757) 3.757 24.762 ( 0.000 0.000 3.757) 3.757 24.818 ( 0.000 0.000 -0.466) 0.466 24.818 ( 0.000 0.000 0.466) 0.466 25.199 ( 0.000 0.000 -3.140) 3.140 25.199 ( 0.000 0.000 3.140) 3.140 25.201 ( 0.000 0.000 -4.409) 4.409 25.201 ( 0.000 0.000 4.409) 4.409 25.533 ( 0.000 0.000 -2.577) 2.577 25.533 ( 0.000 0.000 2.577) 2.577 25.569 ( 0.000 0.000 -5.362) 5.362 25.569 ( 0.000 0.000 5.362) 5.362 25.877 ( 0.000 0.000 -12.843) 12.843 25.877 ( 0.000 0.000 12.843) 12.843 26.072 ( 0.000 0.000 -7.152) 7.152 26.072 ( 0.000 0.000 7.152) 7.152 26.364 ( 0.000 0.000 -9.079) 9.079 26.364 ( 0.000 0.000 9.079) 9.079 26.638 ( 0.000 0.000 -3.365) 3.365 26.638 ( 0.000 0.000 3.365) 3.365 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 13.358 0.000 -13.470) 18.971 1.138 ( 13.358 0.000 13.470) 18.971 1.154 ( 15.280 0.000 -6.383) 16.559 1.154 ( 15.280 0.000 6.382) 16.559 1.690 ( 1.789 0.000 -2.040) 2.713 1.690 ( 1.789 0.000 2.040) 2.713 1.759 ( -3.343 0.000 -1.756) 3.776 1.759 ( -3.343 0.000 1.756) 3.776 1.836 ( -1.284 0.000 -0.496) 1.377 1.836 ( -1.284 0.000 0.496) 1.377 1.940 ( 1.151 0.000 -14.957) 15.001 1.940 ( 1.151 0.000 14.957) 15.001 1.991 ( -4.689 0.000 -0.661) 4.735 1.991 ( -4.689 0.000 0.661) 4.735 2.122 ( 5.737 0.000 -0.666) 5.776 2.122 ( 5.737 0.000 0.666) 5.776 2.146 ( -3.605 0.000 -3.337) 4.913 2.146 ( -3.605 0.000 3.337) 4.913 2.265 ( 2.143 0.000 -3.547) 4.144 2.265 ( 2.143 0.000 3.547) 4.144 2.283 ( 3.049 0.000 -4.597) 5.516 2.283 ( 3.049 0.000 4.597) 5.516 2.319 ( -1.673 0.000 -0.218) 1.687 2.319 ( -1.673 0.000 0.218) 1.687 2.380 ( 3.494 0.000 -2.809) 4.483 2.380 ( 3.494 0.000 2.809) 4.483 2.495 ( -0.855 0.000 -3.624) 3.724 2.495 ( -0.855 0.000 3.624) 3.724 2.586 ( -4.730 0.000 -0.211) 4.734 2.586 ( -4.730 0.000 0.211) 4.734 2.644 ( 0.351 0.000 -2.419) 2.445 2.644 ( 0.351 0.000 2.419) 2.445 2.687 ( 1.906 0.000 -2.452) 3.105 2.687 ( 1.906 0.000 2.452) 3.105 2.742 ( -1.740 0.000 -0.588) 1.836 2.742 ( -1.740 0.000 0.588) 1.836 2.797 ( -0.390 0.000 -4.465) 4.482 2.797 ( -0.390 0.000 4.465) 4.482 2.971 ( 4.492 0.000 -4.140) 6.108 2.971 ( 4.492 0.000 4.140) 6.108 3.058 ( 0.835 0.000 -2.956) 3.072 3.058 ( 0.835 0.000 2.956) 3.072 3.208 ( -1.332 0.000 -0.635) 1.476 3.208 ( -1.332 0.000 0.635) 1.476 3.270 ( -2.576 0.000 -2.678) 3.716 3.270 ( -2.576 0.000 2.678) 3.716 3.463 ( 0.447 0.000 -0.983) 1.080 3.463 ( 0.447 0.000 0.983) 1.080 3.500 ( -0.033 0.000 -3.395) 3.395 3.500 ( -0.033 0.000 3.395) 3.395 3.592 ( 2.855 0.000 -3.237) 4.316 3.592 ( 2.855 0.000 3.237) 4.316 3.692 ( -1.534 0.000 -1.202) 1.948 3.692 ( -1.534 0.000 1.202) 1.948 3.776 ( -2.598 0.000 -4.030) 4.794 3.776 ( -2.598 0.000 4.030) 4.794 3.828 ( -4.632 0.000 -2.984) 5.510 3.828 ( -4.632 0.000 2.984) 5.510 3.940 ( -1.149 0.000 -1.515) 1.901 3.940 ( -1.149 0.000 1.515) 1.901 3.995 ( -4.756 0.000 -0.477) 4.780 3.995 ( -4.756 0.000 0.477) 4.780 4.091 ( -3.475 0.000 -1.448) 3.765 4.091 ( -3.475 0.000 1.448) 3.765 4.149 ( -0.112 0.000 -3.396) 3.398 4.149 ( -0.112 0.000 3.396) 3.398 4.181 ( 0.031 0.000 -0.857) 0.857 4.181 ( 0.031 0.000 0.857) 0.857 4.357 ( -5.221 0.000 -4.193) 6.696 4.357 ( -5.221 0.000 4.193) 6.696 4.417 ( 1.496 0.000 -0.720) 1.660 4.417 ( 1.496 0.000 0.720) 1.660 4.517 ( 2.940 0.000 -4.659) 5.509 4.517 ( 2.940 0.000 4.659) 5.509 4.616 ( -3.911 0.000 -4.895) 6.266 4.616 ( -3.911 0.000 4.895) 6.266 4.703 ( -0.543 0.000 -2.258) 2.322 4.703 ( -0.543 0.000 2.258) 2.322 4.734 ( 0.593 0.000 -2.583) 2.650 4.734 ( 0.593 0.000 2.583) 2.650 4.872 ( -2.992 0.000 -1.148) 3.205 4.872 ( -2.992 0.000 1.148) 3.205 4.922 ( -3.554 0.000 -2.501) 4.345 4.922 ( -3.554 0.000 2.501) 4.345 5.061 ( 3.024 0.000 -2.851) 4.156 5.061 ( 3.024 0.000 2.851) 4.156 5.098 ( 1.648 0.000 -1.240) 2.063 5.098 ( 1.648 0.000 1.240) 2.063 5.217 ( 9.297 0.000 -1.868) 9.483 5.217 ( 9.297 0.000 1.868) 9.483 5.396 ( 1.844 0.000 -0.059) 1.845 5.396 ( 1.844 0.000 0.059) 1.845 5.485 ( 2.197 0.000 -1.710) 2.784 5.485 ( 2.197 0.000 1.710) 2.784 5.709 ( 5.430 0.000 -0.476) 5.451 5.709 ( 5.430 0.000 0.476) 5.451 5.764 ( -4.216 0.000 -0.406) 4.235 5.764 ( -4.216 0.000 0.406) 4.235 5.926 ( -0.680 0.000 -1.654) 1.789 5.926 ( -0.680 0.000 1.654) 1.789 6.034 ( 1.734 0.000 -1.966) 2.621 6.034 ( 1.734 0.000 1.966) 2.621 6.154 ( 1.645 0.000 -0.841) 1.848 6.154 ( 1.645 0.000 0.841) 1.848 6.263 ( 1.454 0.000 -1.690) 2.229 6.263 ( 1.454 0.000 1.690) 2.229 6.305 ( -1.772 0.000 -1.335) 2.218 6.305 ( -1.772 0.000 1.335) 2.218 6.422 ( -1.698 0.000 -2.068) 2.676 6.422 ( -1.698 0.000 2.068) 2.676 6.486 ( 0.211 0.000 -0.586) 0.623 6.486 ( 0.211 0.000 0.586) 0.623 6.516 ( -0.539 0.000 -0.135) 0.556 6.516 ( -0.539 0.000 0.135) 0.556 6.545 ( -0.716 0.000 -1.772) 1.911 6.545 ( -0.716 0.000 1.772) 1.911 6.580 ( 0.628 0.000 -1.654) 1.769 6.580 ( 0.628 0.000 1.654) 1.769 6.662 ( 1.542 0.000 -0.163) 1.551 6.662 ( 1.542 0.000 0.163) 1.551 6.777 ( -2.485 0.000 -1.161) 2.743 6.777 ( -2.485 0.000 1.161) 2.743 6.797 ( -2.817 0.000 -1.553) 3.217 6.797 ( -2.817 0.000 1.553) 3.217 6.840 ( -0.129 0.000 -1.000) 1.008 6.840 ( -0.129 0.000 1.000) 1.008 6.940 ( 3.006 0.000 -3.403) 4.541 6.940 ( 3.006 0.000 3.403) 4.541 7.169 ( -0.121 0.000 -0.851) 0.860 7.169 ( -0.121 0.000 0.851) 0.860 7.287 ( -3.957 0.000 -2.053) 4.458 7.287 ( -3.957 0.000 2.053) 4.458 7.348 ( 6.037 0.000 -2.288) 6.456 7.348 ( 6.037 0.000 2.288) 6.456 7.522 ( 4.044 0.000 -4.412) 5.985 7.522 ( 4.044 0.000 4.412) 5.985 8.354 ( 1.562 0.000 -11.092) 11.201 8.354 ( 1.562 0.000 11.092) 11.201 8.493 ( 4.374 0.000 -11.066) 11.899 8.493 ( 4.374 0.000 11.066) 11.899 8.532 ( 0.739 0.000 -9.640) 9.668 8.532 ( 0.739 0.000 9.640) 9.668 8.967 ( -5.009 0.000 -20.710) 21.307 8.967 ( -5.009 0.000 20.710) 21.307 10.479 ( 0.485 0.000 -1.118) 1.219 10.479 ( 0.485 0.000 1.118) 1.219 10.550 ( 2.074 0.000 -0.010) 2.074 10.550 ( 2.074 0.000 0.010) 2.074 10.605 ( -1.471 0.000 -2.195) 2.643 10.605 ( -1.471 0.000 2.195) 2.643 10.643 ( -1.151 0.000 -0.923) 1.475 10.643 ( -1.151 0.000 0.923) 1.475 10.961 ( 2.350 0.000 -0.660) 2.441 10.961 ( 2.350 0.000 0.660) 2.441 11.057 ( 0.860 0.000 -2.159) 2.324 11.057 ( 0.860 0.000 2.159) 2.324 11.248 ( -3.666 0.000 -2.933) 4.695 11.248 ( -3.666 0.000 2.933) 4.695 11.317 ( -1.932 0.000 -2.765) 3.374 11.317 ( -1.932 0.000 2.765) 3.374 13.883 ( 2.572 0.000 -1.744) 3.107 13.883 ( 2.572 0.000 1.744) 3.107 13.910 ( 3.429 0.000 -0.978) 3.565 13.910 ( 3.429 0.000 0.978) 3.565 14.003 ( 4.616 0.000 -0.303) 4.626 14.003 ( 4.616 0.000 0.303) 4.626 14.162 ( -1.752 0.000 -1.203) 2.126 14.162 ( -1.752 0.000 1.203) 2.126 14.207 ( -1.408 0.000 -4.341) 4.563 14.207 ( -1.408 0.000 4.341) 4.563 14.329 ( 2.173 0.000 -0.697) 2.282 14.329 ( 2.173 0.000 0.697) 2.282 14.336 ( -2.252 0.000 -2.590) 3.432 14.336 ( -2.252 0.000 2.590) 3.432 14.444 ( 0.182 0.000 -0.748) 0.770 14.444 ( 0.182 0.000 0.748) 0.770 14.554 ( -2.023 0.000 -2.027) 2.864 14.554 ( -2.023 0.000 2.027) 2.864 14.574 ( -0.992 0.000 -3.782) 3.910 14.574 ( -0.992 0.000 3.782) 3.910 14.639 ( 1.022 0.000 -0.622) 1.196 14.639 ( 1.022 0.000 0.622) 1.196 14.809 ( -2.512 0.000 -2.225) 3.356 14.809 ( -2.512 0.000 2.225) 3.356 22.874 ( 0.147 0.000 -0.856) 0.868 22.874 ( 0.147 0.000 0.856) 0.868 22.879 ( 0.233 0.000 -0.150) 0.278 22.879 ( 0.233 0.000 0.150) 0.278 22.919 ( -0.271 0.000 -0.455) 0.529 22.919 ( -0.271 0.000 0.455) 0.529 22.932 ( -0.064 0.000 -0.011) 0.065 22.932 ( -0.064 0.000 0.011) 0.065 24.429 ( 1.143 0.000 -2.531) 2.777 24.429 ( 1.143 0.000 2.531) 2.777 24.624 ( -5.223 0.000 -2.283) 5.700 24.624 ( -5.223 0.000 2.283) 5.700 24.849 ( 3.842 0.000 -0.001) 3.842 24.849 ( 3.842 0.000 0.001) 3.842 24.896 ( 6.696 0.000 -3.294) 7.462 24.896 ( 6.696 0.000 3.294) 7.462 25.154 ( -2.196 0.000 -2.646) 3.439 25.154 ( -2.196 0.000 2.646) 3.439 25.175 ( -2.955 0.000 -2.821) 4.085 25.175 ( -2.955 0.000 2.821) 4.085 25.531 ( -2.225 0.000 -5.541) 5.971 25.531 ( -2.225 0.000 5.541) 5.971 25.639 ( 6.488 0.000 -4.135) 7.694 25.639 ( 6.488 0.000 4.135) 7.694 25.783 ( -7.011 0.000 -9.230) 11.591 25.783 ( -7.011 0.000 9.230) 11.591 26.067 ( -1.468 0.000 -4.178) 4.428 26.067 ( -1.468 0.000 4.178) 4.428 26.392 ( 3.660 0.000 -8.498) 9.253 26.392 ( 3.660 0.000 8.498) 9.253 26.658 ( 0.500 0.000 -4.668) 4.694 26.658 ( 0.500 0.000 4.668) 4.694 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 14.501 0.000 -3.597) 14.941 1.456 ( 14.501 0.000 3.597) 14.941 1.466 ( 15.333 0.000 -6.739) 16.749 1.466 ( 15.333 0.000 6.739) 16.749 1.675 ( -5.812 0.000 -5.098) 7.731 1.675 ( -5.812 0.000 5.098) 7.731 1.737 ( 2.329 0.000 -1.797) 2.941 1.737 ( 2.329 0.000 1.797) 2.941 1.784 ( -6.221 0.000 -0.651) 6.255 1.784 ( -6.221 0.000 0.651) 6.255 1.818 ( -8.787 0.000 -3.212) 9.355 1.818 ( -8.787 0.000 3.212) 9.355 1.946 ( 0.278 0.000 -1.528) 1.553 1.946 ( 0.278 0.000 1.528) 1.553 2.020 ( -7.031 0.000 -1.467) 7.182 2.020 ( -7.031 0.000 1.467) 7.182 2.236 ( 3.901 0.000 -0.553) 3.941 2.236 ( 3.901 0.000 0.553) 3.941 2.266 ( 1.140 0.000 -2.578) 2.819 2.266 ( 1.140 0.000 2.578) 2.819 2.339 ( 2.814 0.000 -0.085) 2.815 2.339 ( 2.814 0.000 0.085) 2.815 2.384 ( 0.198 0.000 -2.843) 2.850 2.384 ( 0.198 0.000 2.843) 2.850 2.397 ( 1.106 0.000 -3.641) 3.806 2.397 ( 1.106 0.000 3.641) 3.806 2.482 ( -4.319 0.000 -0.789) 4.391 2.482 ( -4.319 0.000 0.789) 4.391 2.570 ( 5.697 0.000 -2.713) 6.310 2.570 ( 5.697 0.000 2.713) 6.310 2.656 ( -2.130 0.000 -2.559) 3.329 2.656 ( -2.130 0.000 2.559) 3.329 2.709 ( 2.296 0.000 -2.513) 3.404 2.709 ( 2.296 0.000 2.513) 3.404 2.776 ( -1.470 0.000 -3.804) 4.078 2.776 ( -1.470 0.000 3.804) 4.078 2.794 ( 8.106 0.000 -0.300) 8.112 2.794 ( 8.106 0.000 0.300) 8.112 2.991 ( -7.858 0.000 -2.519) 8.252 2.991 ( -7.858 0.000 2.519) 8.252 3.120 ( 9.429 0.000 -3.374) 10.015 3.120 ( 9.429 0.000 3.374) 10.015 3.201 ( 0.483 0.000 -1.096) 1.197 3.201 ( 0.483 0.000 1.096) 1.197 3.259 ( 2.128 0.000 -6.097) 6.458 3.259 ( 2.128 0.000 6.097) 6.458 3.415 ( -7.365 0.000 -3.121) 7.999 3.415 ( -7.365 0.000 3.121) 7.999 3.486 ( -0.252 0.000 -6.054) 6.059 3.486 ( -0.252 0.000 6.054) 6.059 3.563 ( -8.895 0.000 -4.763) 10.089 3.563 ( -8.895 0.000 4.763) 10.089 3.676 ( 4.632 0.000 -0.347) 4.645 3.676 ( 4.632 0.000 0.347) 4.645 3.729 ( 0.196 0.000 -4.433) 4.437 3.729 ( 0.196 0.000 4.433) 4.437 3.810 ( -0.268 0.000 -1.540) 1.563 3.810 ( -0.268 0.000 1.540) 1.563 3.871 ( -5.579 0.000 -1.852) 5.879 3.871 ( -5.579 0.000 1.852) 5.879 3.930 ( 2.194 0.000 -2.070) 3.017 3.930 ( 2.194 0.000 2.070) 3.017 4.024 ( -4.998 0.000 -0.609) 5.035 4.024 ( -4.998 0.000 0.609) 5.035 4.113 ( 0.462 0.000 -1.280) 1.361 4.113 ( 0.462 0.000 1.280) 1.361 4.157 ( -2.784 0.000 -0.035) 2.784 4.157 ( -2.784 0.000 0.035) 2.784 4.318 ( 2.551 0.000 -0.468) 2.594 4.318 ( 2.551 0.000 0.468) 2.594 4.427 ( -5.503 0.000 -3.730) 6.647 4.427 ( -5.503 0.000 3.730) 6.647 4.547 ( 4.627 0.000 -0.771) 4.691 4.547 ( 4.627 0.000 0.771) 4.691 4.612 ( 2.113 0.000 -6.606) 6.935 4.612 ( 2.113 0.000 6.606) 6.935 4.663 ( -2.711 0.000 -4.669) 5.399 4.663 ( -2.711 0.000 4.669) 5.399 4.706 ( -3.543 0.000 -3.395) 4.907 4.706 ( -3.543 0.000 3.395) 4.907 4.807 ( -0.597 0.000 -0.499) 0.778 4.807 ( -0.597 0.000 0.499) 0.778 4.848 ( -3.624 0.000 -1.656) 3.984 4.848 ( -3.624 0.000 1.656) 3.984 5.110 ( 6.858 0.000 -3.517) 7.707 5.110 ( 6.858 0.000 3.517) 7.707 5.210 ( -0.109 0.000 -7.004) 7.005 5.210 ( -0.109 0.000 7.004) 7.005 5.418 ( 8.235 0.000 -1.384) 8.350 5.418 ( 8.235 0.000 1.384) 8.350 5.460 ( 3.690 0.000 -3.137) 4.843 5.460 ( 3.690 0.000 3.137) 4.843 5.541 ( 2.922 0.000 -3.402) 4.485 5.541 ( 2.922 0.000 3.402) 4.485 5.651 ( -6.631 0.000 -1.232) 6.744 5.651 ( -6.631 0.000 1.232) 6.744 5.789 ( 3.141 0.000 -0.553) 3.190 5.789 ( 3.141 0.000 0.553) 3.190 5.872 ( -4.315 0.000 -0.507) 4.344 5.872 ( -4.315 0.000 0.507) 4.344 6.093 ( 3.681 0.000 -1.331) 3.914 6.093 ( 3.681 0.000 1.331) 3.914 6.151 ( -1.667 0.000 -2.007) 2.609 6.151 ( -1.667 0.000 2.007) 2.609 6.272 ( -0.104 0.000 -0.479) 0.491 6.272 ( -0.104 0.000 0.479) 0.491 6.302 ( -0.743 0.000 -0.517) 0.905 6.302 ( -0.743 0.000 0.517) 0.905 6.405 ( 2.224 0.000 -0.006) 2.224 6.405 ( 2.224 0.000 0.006) 2.224 6.478 ( -2.886 0.000 -0.537) 2.936 6.478 ( -2.886 0.000 0.537) 2.936 6.522 ( 2.047 0.000 -0.085) 2.049 6.522 ( 2.047 0.000 0.085) 2.049 6.554 ( 0.754 0.000 -0.225) 0.786 6.554 ( 0.754 0.000 0.225) 0.786 6.582 ( 0.508 0.000 -1.198) 1.301 6.582 ( 0.508 0.000 1.198) 1.301 6.644 ( -3.052 0.000 -0.888) 3.179 6.644 ( -3.052 0.000 0.888) 3.179 6.727 ( -1.051 0.000 -1.639) 1.947 6.727 ( -1.051 0.000 1.639) 1.947 6.746 ( -2.203 0.000 -1.698) 2.782 6.746 ( -2.203 0.000 1.698) 2.782 6.872 ( 3.323 0.000 -1.333) 3.580 6.872 ( 3.323 0.000 1.333) 3.580 6.945 ( -2.721 0.000 -2.444) 3.658 6.945 ( -2.721 0.000 2.444) 3.658 7.188 ( 1.954 0.000 -0.912) 2.156 7.188 ( 1.954 0.000 0.912) 2.156 7.229 ( -1.885 0.000 -0.416) 1.930 7.229 ( -1.885 0.000 0.416) 1.930 7.477 ( 5.475 0.000 -4.543) 7.114 7.477 ( 5.475 0.000 4.543) 7.114 7.550 ( -1.354 0.000 -5.918) 6.071 7.550 ( -1.354 0.000 5.918) 6.071 8.404 ( 3.054 0.000 -10.604) 11.035 8.404 ( 3.054 0.000 10.604) 11.035 8.467 ( -2.924 0.000 -10.377) 10.782 8.467 ( -2.924 0.000 10.377) 10.782 8.672 ( 8.460 0.000 -14.335) 16.646 8.672 ( 8.460 0.000 14.335) 16.646 8.836 ( -7.499 0.000 -17.629) 19.158 8.836 ( -7.499 0.000 17.629) 19.158 10.507 ( 1.994 0.000 -2.632) 3.302 10.507 ( 1.994 0.000 2.632) 3.302 10.550 ( -1.828 0.000 -2.709) 3.268 10.550 ( -1.828 0.000 2.709) 3.268 10.593 ( 0.676 0.000 -1.812) 1.934 10.593 ( 0.676 0.000 1.812) 1.934 10.618 ( -1.351 0.000 -1.297) 1.873 10.618 ( -1.351 0.000 1.297) 1.873 11.035 ( 4.718 0.000 -0.756) 4.778 11.035 ( 4.718 0.000 0.756) 4.778 11.105 ( 1.580 0.000 -0.692) 1.725 11.105 ( 1.580 0.000 0.692) 1.725 11.170 ( -1.776 0.000 -2.172) 2.806 11.170 ( -1.776 0.000 2.172) 2.806 11.244 ( -4.926 0.000 -2.632) 5.585 11.244 ( -4.926 0.000 2.632) 5.585 13.939 ( 2.314 0.000 -2.186) 3.183 13.939 ( 2.314 0.000 2.186) 3.183 13.955 ( 0.923 0.000 -1.701) 1.935 13.955 ( 0.923 0.000 1.701) 1.935 14.121 ( 3.692 0.000 -1.306) 3.916 14.121 ( 3.692 0.000 1.306) 3.916 14.139 ( 0.374 0.000 -2.385) 2.414 14.139 ( 0.374 0.000 2.385) 2.414 14.177 ( 0.448 0.000 -3.010) 3.043 14.177 ( 0.448 0.000 3.010) 3.043 14.269 ( -4.608 0.000 -2.660) 5.321 14.269 ( -4.608 0.000 2.660) 5.321 14.380 ( 2.626 0.000 -1.024) 2.818 14.380 ( 2.626 0.000 1.024) 2.818 14.429 ( -1.872 0.000 -0.186) 1.881 14.429 ( -1.872 0.000 0.186) 1.881 14.525 ( -0.082 0.000 -2.344) 2.346 14.525 ( -0.082 0.000 2.344) 2.346 14.546 ( -1.575 0.000 -3.464) 3.806 14.546 ( -1.575 0.000 3.464) 3.806 14.676 ( 2.747 0.000 -1.289) 3.035 14.676 ( 2.747 0.000 1.289) 3.035 14.744 ( -3.591 0.000 -1.925) 4.075 14.744 ( -3.591 0.000 1.925) 4.075 22.878 ( 0.258 0.000 -0.745) 0.789 22.878 ( 0.258 0.000 0.745) 0.789 22.882 ( -0.022 0.000 -0.437) 0.437 22.882 ( -0.022 0.000 0.437) 0.437 22.918 ( 0.249 0.000 -0.332) 0.415 22.918 ( 0.249 0.000 0.332) 0.415 22.927 ( -0.458 0.000 -0.072) 0.463 22.927 ( -0.458 0.000 0.072) 0.463 24.467 ( 2.524 0.000 -2.420) 3.497 24.467 ( 2.524 0.000 2.420) 3.497 24.531 ( -3.835 0.000 -2.339) 4.492 24.531 ( -3.835 0.000 2.339) 4.492 24.943 ( 4.749 0.000 -0.728) 4.804 24.943 ( 4.749 0.000 0.728) 4.804 24.994 ( 1.312 0.000 -2.272) 2.623 24.994 ( 1.312 0.000 2.272) 2.623 25.121 ( -1.152 0.000 -2.107) 2.401 25.121 ( -1.152 0.000 2.107) 2.401 25.130 ( -0.698 0.000 -1.720) 1.856 25.130 ( -0.698 0.000 1.720) 1.856 25.489 ( 0.456 0.000 -7.183) 7.197 25.489 ( 0.456 0.000 7.183) 7.197 25.586 ( -7.825 0.000 -8.267) 11.383 25.586 ( -7.825 0.000 8.267) 11.383 25.838 ( 8.688 0.000 -0.743) 8.720 25.838 ( 8.688 0.000 0.743) 8.720 25.993 ( -5.865 0.000 -1.675) 6.099 25.993 ( -5.865 0.000 1.675) 6.099 26.506 ( 6.580 0.000 -7.153) 9.720 26.506 ( 6.580 0.000 7.153) 9.720 26.622 ( -4.101 0.000 -5.792) 7.097 26.622 ( -4.101 0.000 5.792) 7.097 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 10.548 -15.008) 18.343 1.059 ( 0.000 10.548 15.008) 18.343 1.145 ( 0.000 12.829 -17.020) 21.313 1.145 ( 0.000 12.829 17.020) 21.313 1.660 ( 0.000 -1.747 -2.478) 3.032 1.660 ( 0.000 -1.747 2.478) 3.032 1.790 ( 0.000 -3.961 -2.516) 4.692 1.790 ( 0.000 -3.961 2.516) 4.692 1.845 ( 0.000 -0.974 -1.932) 2.164 1.845 ( 0.000 -0.974 1.932) 2.164 1.911 ( 0.000 -3.871 -6.514) 7.577 1.911 ( 0.000 -3.871 6.514) 7.577 2.018 ( 0.000 8.827 -16.466) 18.683 2.018 ( 0.000 8.827 16.466) 18.683 2.037 ( 0.000 -2.713 -5.161) 5.831 2.037 ( 0.000 -2.713 5.161) 5.831 2.192 ( 0.000 -3.365 -5.739) 6.653 2.192 ( 0.000 -3.365 5.739) 6.653 2.229 ( 0.000 1.827 -1.977) 2.692 2.229 ( 0.000 1.827 1.977) 2.692 2.235 ( 0.000 3.057 -3.673) 4.779 2.235 ( 0.000 3.057 3.673) 4.779 2.373 ( 0.000 3.898 -2.086) 4.421 2.373 ( 0.000 3.898 2.086) 4.421 2.441 ( 0.000 -0.990 -4.890) 4.989 2.441 ( 0.000 -0.990 4.890) 4.989 2.444 ( 0.000 -0.850 -2.575) 2.712 2.444 ( 0.000 -0.850 2.575) 2.712 2.574 ( 0.000 -3.383 -2.868) 4.435 2.574 ( 0.000 -3.383 2.868) 4.435 2.647 ( 0.000 -2.469 -0.896) 2.627 2.647 ( 0.000 -2.469 0.896) 2.627 2.688 ( 0.000 0.379 -2.265) 2.297 2.688 ( 0.000 0.379 2.265) 2.297 2.722 ( 0.000 -1.647 -1.302) 2.100 2.722 ( 0.000 -1.647 1.302) 2.100 2.839 ( 0.000 0.870 -5.743) 5.808 2.839 ( 0.000 0.870 5.743) 5.808 2.909 ( 0.000 -0.338 -4.941) 4.953 2.909 ( 0.000 -0.338 4.941) 4.953 3.016 ( 0.000 -1.717 -2.761) 3.252 3.016 ( 0.000 -1.717 2.761) 3.252 3.235 ( 0.000 -7.037 -6.403) 9.515 3.235 ( 0.000 -7.037 6.403) 9.515 3.290 ( 0.000 5.007 -1.949) 5.373 3.290 ( 0.000 5.007 1.949) 5.373 3.444 ( 0.000 -0.069 -1.506) 1.507 3.444 ( 0.000 -0.069 1.506) 1.507 3.528 ( 0.000 2.717 -3.511) 4.439 3.528 ( 0.000 2.717 3.511) 4.439 3.598 ( 0.000 2.428 -6.607) 7.039 3.598 ( 0.000 2.428 6.607) 7.039 3.730 ( 0.000 1.136 -2.700) 2.929 3.730 ( 0.000 1.136 2.700) 2.929 3.809 ( 0.000 1.145 -3.916) 4.080 3.809 ( 0.000 1.145 3.916) 4.080 3.920 ( 0.000 -0.320 -3.256) 3.272 3.920 ( 0.000 -0.320 3.256) 3.272 3.929 ( 0.000 0.643 -5.576) 5.613 3.929 ( 0.000 0.643 5.576) 5.613 4.014 ( 0.000 -4.335 -2.717) 5.116 4.014 ( 0.000 -4.335 2.717) 5.116 4.068 ( 0.000 -1.016 -3.120) 3.281 4.068 ( 0.000 -1.016 3.120) 3.281 4.170 ( 0.000 2.411 -4.208) 4.849 4.170 ( 0.000 2.411 4.208) 4.849 4.185 ( 0.000 -1.061 -1.203) 1.604 4.185 ( 0.000 -1.061 1.203) 1.604 4.370 ( 0.000 -2.458 -8.282) 8.639 4.370 ( 0.000 -2.458 8.282) 8.639 4.402 ( 0.000 -5.515 -6.716) 8.690 4.402 ( 0.000 -5.515 6.716) 8.690 4.465 ( 0.000 1.204 -3.055) 3.284 4.465 ( 0.000 1.204 3.055) 3.284 4.677 ( 0.000 -3.269 -1.018) 3.424 4.677 ( 0.000 -3.269 1.018) 3.424 4.703 ( 0.000 0.457 -3.456) 3.487 4.703 ( 0.000 0.457 3.456) 3.487 4.728 ( 0.000 2.723 -1.199) 2.975 4.728 ( 0.000 2.723 1.199) 2.975 4.892 ( 0.000 0.895 -3.614) 3.723 4.892 ( 0.000 0.895 3.614) 3.723 4.943 ( 0.000 -0.178 -3.704) 3.708 4.943 ( 0.000 -0.178 3.704) 3.708 4.999 ( 0.000 2.021 -5.520) 5.879 4.999 ( 0.000 2.021 5.520) 5.879 5.083 ( 0.000 -3.271 -1.007) 3.423 5.083 ( 0.000 -3.271 1.007) 3.423 5.207 ( 0.000 3.503 -3.822) 5.185 5.207 ( 0.000 3.503 3.822) 5.185 5.373 ( 0.000 -1.268 -2.425) 2.736 5.373 ( 0.000 -1.268 2.425) 2.736 5.514 ( 0.000 2.975 -2.902) 4.156 5.514 ( 0.000 2.975 2.902) 4.156 5.612 ( 0.000 0.825 -2.051) 2.211 5.612 ( 0.000 0.825 2.051) 2.211 5.854 ( 0.000 0.511 -0.880) 1.018 5.854 ( 0.000 0.511 0.880) 1.018 5.866 ( 0.000 -1.414 -2.359) 2.750 5.866 ( 0.000 -1.414 2.359) 2.750 6.020 ( 0.000 -0.489 -3.476) 3.510 6.020 ( 0.000 -0.489 3.476) 3.510 6.083 ( 0.000 -4.110 -1.567) 4.399 6.083 ( 0.000 -4.110 1.567) 4.399 6.266 ( 0.000 1.002 -1.598) 1.886 6.266 ( 0.000 1.002 1.598) 1.886 6.310 ( 0.000 -0.852 -1.068) 1.367 6.310 ( 0.000 -0.852 1.068) 1.367 6.450 ( 0.000 -0.248 -2.598) 2.610 6.450 ( 0.000 -0.248 2.598) 2.610 6.455 ( 0.000 -2.469 -2.375) 3.425 6.455 ( 0.000 -2.469 2.375) 3.425 6.521 ( 0.000 -0.736 -2.169) 2.291 6.521 ( 0.000 -0.736 2.169) 2.291 6.569 ( 0.000 -0.188 -2.510) 2.517 6.569 ( 0.000 -0.188 2.510) 2.517 6.591 ( 0.000 2.385 -0.245) 2.397 6.591 ( 0.000 2.385 0.245) 2.397 6.617 ( 0.000 1.231 -1.387) 1.855 6.617 ( 0.000 1.231 1.387) 1.855 6.804 ( 0.000 -1.235 -1.445) 1.901 6.804 ( 0.000 -1.235 1.445) 1.901 6.809 ( 0.000 -1.016 -3.554) 3.697 6.809 ( 0.000 -1.016 3.554) 3.697 6.894 ( 0.000 4.065 -1.663) 4.392 6.894 ( 0.000 4.065 1.663) 4.392 6.948 ( 0.000 4.155 -3.733) 5.586 6.948 ( 0.000 4.155 3.733) 5.586 7.192 ( 0.000 0.789 -1.083) 1.340 7.192 ( 0.000 0.789 1.083) 1.340 7.255 ( 0.000 -0.424 -0.621) 0.752 7.255 ( 0.000 -0.424 0.621) 0.752 7.386 ( 0.000 0.088 -0.985) 0.989 7.386 ( 0.000 0.088 0.985) 0.989 7.445 ( 0.000 1.752 -3.351) 3.781 7.445 ( 0.000 1.752 3.351) 3.781 8.352 ( 0.000 0.981 -11.907) 11.947 8.352 ( 0.000 0.981 11.907) 11.947 8.411 ( 0.000 -0.847 -7.965) 8.010 8.411 ( 0.000 -0.847 7.965) 8.010 8.582 ( 0.000 4.060 -9.963) 10.758 8.582 ( 0.000 4.060 9.963) 10.758 8.961 ( 0.000 -6.091 -20.159) 21.060 8.961 ( 0.000 -6.091 20.159) 21.060 10.476 ( 0.000 -1.703 -1.728) 2.426 10.476 ( 0.000 -1.703 1.728) 2.426 10.487 ( 0.000 -0.861 -1.044) 1.353 10.487 ( 0.000 -0.861 1.044) 1.353 10.641 ( 0.000 1.195 -2.804) 3.048 10.641 ( 0.000 1.195 2.804) 3.048 10.658 ( 0.000 0.150 -1.759) 1.766 10.658 ( 0.000 0.150 1.759) 1.766 10.944 ( 0.000 0.756 -1.555) 1.729 10.944 ( 0.000 0.756 1.555) 1.729 11.041 ( 0.000 -1.820 -3.349) 3.812 11.041 ( 0.000 -1.820 3.349) 3.812 11.293 ( 0.000 0.055 -3.655) 3.655 11.293 ( 0.000 0.055 3.655) 3.655 11.319 ( 0.000 -0.820 -2.097) 2.252 11.319 ( 0.000 -0.820 2.097) 2.252 13.858 ( 0.000 0.311 -0.808) 0.866 13.858 ( 0.000 0.311 0.808) 0.866 13.867 ( 0.000 0.690 -1.457) 1.613 13.867 ( 0.000 0.690 1.457) 1.613 13.986 ( 0.000 2.882 -0.259) 2.894 13.986 ( 0.000 2.882 0.259) 2.894 14.173 ( 0.000 -0.750 -1.636) 1.800 14.173 ( 0.000 -0.750 1.636) 1.800 14.212 ( 0.000 -1.259 -4.247) 4.429 14.212 ( 0.000 -1.259 4.247) 4.429 14.262 ( 0.000 -3.627 -0.467) 3.657 14.262 ( 0.000 -3.627 0.467) 3.657 14.395 ( 0.000 2.720 -1.423) 3.069 14.395 ( 0.000 2.720 1.423) 3.069 14.452 ( 0.000 0.818 -1.988) 2.150 14.452 ( 0.000 0.818 1.988) 2.150 14.570 ( 0.000 -0.474 -1.393) 1.471 14.570 ( 0.000 -0.474 1.393) 1.471 14.585 ( 0.000 0.459 -4.050) 4.076 14.585 ( 0.000 0.459 4.050) 4.076 14.662 ( 0.000 2.671 -2.468) 3.636 14.662 ( 0.000 2.671 2.468) 3.636 14.814 ( 0.000 -2.251 -1.817) 2.892 14.814 ( 0.000 -2.251 1.817) 2.892 22.872 ( 0.000 -0.112 -0.760) 0.768 22.872 ( 0.000 -0.112 0.760) 0.768 22.873 ( 0.000 -0.270 -0.159) 0.313 22.873 ( 0.000 -0.270 0.159) 0.313 22.927 ( 0.000 0.402 -0.567) 0.695 22.927 ( 0.000 0.402 0.567) 0.695 22.935 ( 0.000 0.308 -0.417) 0.519 22.935 ( 0.000 0.308 0.417) 0.519 24.512 ( 0.000 8.728 -4.497) 9.818 24.512 ( 0.000 8.728 4.497) 9.818 24.736 ( 0.000 0.632 -1.954) 2.053 24.736 ( 0.000 0.632 1.954) 2.053 24.759 ( 0.000 -0.292 -3.790) 3.801 24.759 ( 0.000 -0.292 3.790) 3.801 24.807 ( 0.000 -1.150 -1.558) 1.936 24.807 ( 0.000 -1.150 1.558) 1.936 25.215 ( 0.000 1.626 -4.356) 4.649 25.215 ( 0.000 1.626 4.356) 4.649 25.231 ( 0.000 2.955 -3.642) 4.690 25.231 ( 0.000 2.955 3.642) 4.690 25.521 ( 0.000 -1.223 -2.498) 2.781 25.521 ( 0.000 -1.223 2.498) 2.781 25.548 ( 0.000 -2.148 -4.418) 4.913 25.548 ( 0.000 -2.148 4.418) 4.913 25.899 ( 0.000 2.699 -11.153) 11.475 25.899 ( 0.000 2.699 11.153) 11.475 26.091 ( 0.000 1.784 -7.724) 7.928 26.091 ( 0.000 1.784 7.724) 7.928 26.345 ( 0.000 -2.025 -8.686) 8.919 26.345 ( 0.000 -2.025 8.686) 8.919 26.518 ( 0.000 -11.457 -1.668) 11.578 26.518 ( 0.000 -11.457 1.668) 11.578 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 12.148 8.280 -13.058) 19.664 1.208 ( 12.148 8.280 13.058) 19.664 1.270 ( 11.039 9.337 -12.861) 19.351 1.270 ( 11.039 9.337 12.861) 19.351 1.677 ( 1.544 -1.961 -2.260) 3.367 1.677 ( 1.544 -1.961 2.260) 3.367 1.758 ( -2.287 -1.695 -1.248) 3.108 1.758 ( -2.287 -1.695 1.248) 3.108 1.825 ( -1.047 -0.876 -1.017) 1.703 1.825 ( -1.047 -0.876 1.017) 1.703 1.952 ( -0.421 -1.240 -3.336) 3.584 1.952 ( -0.421 -1.240 3.336) 3.584 2.000 ( -2.109 2.529 -5.115) 6.083 2.000 ( -2.109 2.529 5.115) 6.083 2.081 ( 4.182 -0.983 -5.942) 7.332 2.081 ( 4.182 -0.983 5.942) 7.332 2.181 ( -1.650 2.257 -4.079) 4.945 2.181 ( -1.650 2.257 4.079) 4.945 2.238 ( 3.798 -1.632 -8.014) 9.017 2.238 ( 3.798 -1.632 8.014) 9.017 2.280 ( -1.712 0.510 -0.566) 1.874 2.280 ( -1.712 0.510 0.566) 1.874 2.334 ( -0.029 1.236 -2.245) 2.563 2.334 ( -0.029 1.236 2.245) 2.563 2.421 ( 3.667 3.605 -2.562) 5.746 2.421 ( 3.667 3.605 2.562) 5.746 2.472 ( -1.683 -2.064 -2.234) 3.475 2.472 ( -1.683 -2.064 2.234) 3.475 2.567 ( -1.296 -1.349 -1.758) 2.567 2.567 ( -1.296 -1.349 1.758) 2.567 2.630 ( 0.150 -1.504 -1.089) 1.863 2.630 ( 0.150 -1.504 1.089) 1.863 2.675 ( -0.084 -0.630 -3.357) 3.416 2.675 ( -0.084 -0.630 3.357) 3.416 2.735 ( 0.804 -3.830 -0.850) 4.005 2.735 ( 0.804 -3.830 0.850) 4.005 2.783 ( -3.420 1.288 -0.716) 3.724 2.783 ( -3.420 1.288 0.716) 3.724 2.976 ( 4.881 0.105 -1.876) 5.230 2.976 ( 4.881 0.105 1.876) 5.230 3.029 ( 0.873 -1.881 -2.491) 3.242 3.029 ( 0.873 -1.881 2.491) 3.242 3.223 ( -1.105 -4.281 -5.259) 6.871 3.223 ( -1.105 -4.281 5.259) 6.871 3.278 ( -0.673 4.937 -3.011) 5.822 3.278 ( -0.673 4.937 3.011) 5.822 3.452 ( 0.141 -0.825 -2.633) 2.763 3.452 ( 0.141 -0.825 2.633) 2.763 3.510 ( -1.231 0.967 -1.281) 2.022 3.510 ( -1.231 0.967 1.281) 2.022 3.616 ( 0.434 1.537 -2.913) 3.322 3.616 ( 0.434 1.537 2.913) 3.322 3.707 ( -0.918 1.342 -1.858) 2.469 3.707 ( -0.918 1.342 1.858) 2.469 3.780 ( -2.631 0.597 -1.462) 3.069 3.780 ( -2.631 0.597 1.462) 3.069 3.843 ( -4.929 1.492 -4.955) 7.147 3.843 ( -4.929 1.492 4.955) 7.147 3.936 ( -0.569 -0.745 -2.504) 2.674 3.936 ( -0.569 -0.745 2.504) 2.674 3.976 ( -1.680 -2.441 -1.100) 3.161 3.976 ( -1.680 -2.441 1.100) 3.161 4.087 ( -2.394 0.937 -5.092) 5.704 4.087 ( -2.394 0.937 5.092) 5.704 4.167 ( -1.446 0.560 -1.422) 2.104 4.167 ( -1.446 0.560 1.422) 2.104 4.191 ( 1.984 1.962 -2.860) 3.996 4.191 ( 1.984 1.962 2.860) 3.996 4.363 ( -3.494 0.190 -1.943) 4.002 4.363 ( -3.494 0.190 1.943) 4.002 4.389 ( 0.642 -1.469 -3.513) 3.862 4.389 ( 0.642 -1.469 3.513) 3.862 4.486 ( 3.930 -3.768 -2.425) 5.960 4.486 ( 3.930 -3.768 2.425) 5.960 4.622 ( -4.441 -0.346 -1.480) 4.694 4.622 ( -4.441 -0.346 1.480) 4.694 4.702 ( -0.465 -1.826 -2.685) 3.280 4.702 ( -0.465 -1.826 2.685) 3.280 4.736 ( 0.448 2.967 -4.357) 5.290 4.736 ( 0.448 2.967 4.357) 5.290 4.862 ( -5.071 -1.127 -0.641) 5.234 4.862 ( -5.071 -1.127 0.641) 5.234 4.928 ( -2.058 0.894 -0.978) 2.448 4.928 ( -2.058 0.894 0.978) 2.448 5.038 ( -0.684 -2.430 -2.605) 3.627 5.038 ( -0.684 -2.430 2.605) 3.627 5.082 ( 2.246 -2.057 -2.453) 3.911 5.082 ( 2.246 -2.057 2.453) 3.911 5.211 ( 7.515 0.364 -0.912) 7.578 5.211 ( 7.515 0.364 0.912) 7.578 5.381 ( 1.622 -1.692 -1.190) 2.629 5.381 ( 1.622 -1.692 1.190) 2.629 5.524 ( 1.822 3.555 -0.845) 4.083 5.524 ( 1.822 3.555 0.845) 4.083 5.681 ( 1.231 -2.063 -1.167) 2.671 5.681 ( 1.231 -2.063 1.167) 2.671 5.811 ( 0.969 3.840 -1.354) 4.185 5.811 ( 0.969 3.840 1.354) 4.185 5.920 ( -0.650 -0.142 -2.199) 2.297 5.920 ( -0.650 -0.142 2.199) 2.297 6.029 ( 2.216 -1.107 -1.810) 3.068 6.029 ( 2.216 -1.107 1.810) 3.068 6.104 ( 1.443 -4.204 -2.297) 5.003 6.104 ( 1.443 -4.204 2.297) 5.003 6.277 ( 1.394 1.078 -0.776) 1.926 6.277 ( 1.394 1.078 0.776) 1.926 6.298 ( -0.925 -0.428 -1.293) 1.647 6.298 ( -0.925 -0.428 1.293) 1.647 6.414 ( -0.649 -1.259 -1.124) 1.809 6.414 ( -0.649 -1.259 1.124) 1.809 6.479 ( -1.786 -1.246 -0.826) 2.329 6.479 ( -1.786 -1.246 0.826) 2.329 6.495 ( -0.132 -0.375 -2.747) 2.776 6.495 ( -0.132 -0.375 2.747) 2.776 6.563 ( -0.438 0.930 -1.592) 1.895 6.563 ( -0.438 0.930 1.592) 1.895 6.603 ( 0.535 1.840 -0.514) 1.984 6.603 ( 0.535 1.840 0.514) 1.984 6.643 ( 0.578 -1.318 -1.844) 2.339 6.643 ( 0.578 -1.318 1.844) 2.339 6.784 ( -0.783 0.705 -1.717) 2.014 6.784 ( -0.783 0.705 1.717) 2.014 6.821 ( -0.276 0.879 -1.690) 1.925 6.821 ( -0.276 0.879 1.690) 1.925 6.867 ( -1.368 3.641 -0.987) 4.013 6.867 ( -1.368 3.641 0.987) 4.013 6.973 ( 1.355 2.660 -3.723) 4.772 6.973 ( 1.355 2.660 3.723) 4.772 7.187 ( 0.240 1.515 -0.689) 1.681 7.187 ( 0.240 1.515 0.689) 1.681 7.297 ( -0.305 0.698 -0.680) 1.021 7.297 ( -0.305 0.698 0.680) 1.021 7.349 ( 2.308 0.327 -1.933) 3.028 7.349 ( 2.308 0.327 1.933) 3.028 7.503 ( 2.729 -1.812 -5.265) 6.201 7.503 ( 2.729 -1.812 5.265) 6.201 8.368 ( 1.913 1.480 -10.831) 11.098 8.368 ( 1.913 1.480 10.831) 11.098 8.479 ( 5.381 -1.366 -9.965) 11.407 8.479 ( 5.381 -1.366 9.965) 11.407 8.564 ( -1.257 3.388 -9.175) 9.861 8.564 ( -1.257 3.388 9.175) 9.861 8.911 ( -4.615 -5.688 -18.938) 20.305 8.911 ( -4.615 -5.688 18.938) 20.305 10.472 ( 0.954 -0.423 -1.887) 2.156 10.472 ( 0.954 -0.423 1.887) 2.156 10.533 ( 2.518 -1.562 -0.414) 2.992 10.533 ( 2.518 -1.562 0.414) 2.992 10.618 ( -1.947 1.075 -1.598) 2.738 10.618 ( -1.947 1.075 1.598) 2.738 10.645 ( -1.162 0.147 -1.779) 2.130 10.645 ( -1.162 0.147 1.779) 2.130 10.971 ( 2.610 1.020 -1.062) 2.997 10.971 ( 2.610 1.020 1.062) 2.997 11.047 ( 1.330 -1.027 -2.153) 2.731 11.047 ( 1.330 -1.027 2.153) 2.731 11.253 ( -3.334 0.557 -2.792) 4.384 11.253 ( -3.334 0.557 2.792) 4.384 11.307 ( -1.850 -0.950 -2.620) 3.345 11.307 ( -1.850 -0.950 2.620) 3.345 13.883 ( 2.533 0.297 -0.889) 2.701 13.883 ( 2.533 0.297 0.889) 2.701 13.925 ( 4.214 0.644 -0.714) 4.322 13.925 ( 4.214 0.644 0.714) 4.322 14.004 ( 2.068 1.056 -0.346) 2.348 14.004 ( 2.068 1.056 0.346) 2.348 14.155 ( -1.230 -0.491 -0.929) 1.618 14.155 ( -1.230 -0.491 0.929) 1.618 14.208 ( -0.626 -0.317 -2.540) 2.635 14.208 ( -0.626 -0.317 2.540) 2.635 14.278 ( 1.263 -3.825 -0.913) 4.130 14.278 ( 1.263 -3.825 0.913) 4.130 14.368 ( -2.064 2.075 -1.920) 3.501 14.368 ( -2.064 2.075 1.920) 3.501 14.450 ( -0.691 -0.056 -1.383) 1.547 14.450 ( -0.691 -0.056 1.383) 1.547 14.556 ( -1.155 0.531 -1.166) 1.725 14.556 ( -1.155 0.531 1.166) 1.725 14.580 ( -0.347 0.809 -3.562) 3.669 14.580 ( -0.347 0.809 3.562) 3.669 14.660 ( -0.041 1.796 -2.471) 3.055 14.660 ( -0.041 1.796 2.471) 3.055 14.788 ( -2.389 -2.136 -1.642) 3.601 14.788 ( -2.389 -2.136 1.642) 3.601 22.871 ( 0.018 -0.267 -0.468) 0.539 22.871 ( 0.018 -0.267 0.468) 0.539 22.875 ( 0.100 -0.344 -0.063) 0.363 22.875 ( 0.100 -0.344 0.063) 0.363 22.926 ( -0.084 0.605 -0.452) 0.760 22.926 ( -0.084 0.605 0.452) 0.760 22.936 ( -0.028 0.291 -0.190) 0.348 22.936 ( -0.028 0.291 0.190) 0.348 24.518 ( 0.673 8.454 -3.906) 9.337 24.518 ( 0.673 8.454 3.906) 9.337 24.654 ( -3.841 3.161 -2.440) 5.540 24.654 ( -3.841 3.161 2.440) 5.540 24.838 ( 3.388 -1.309 -0.976) 3.762 24.838 ( 3.388 -1.309 0.976) 3.762 24.869 ( 5.644 -2.784 -3.379) 7.143 24.869 ( 5.644 -2.784 3.379) 7.143 25.175 ( -2.251 2.193 -3.020) 4.358 25.175 ( -2.251 2.193 3.020) 4.358 25.203 ( -2.668 2.872 -2.943) 4.902 25.203 ( -2.668 2.872 2.943) 4.902 25.504 ( -2.692 -2.666 -4.799) 6.114 25.504 ( -2.692 -2.666 4.799) 6.114 25.573 ( 0.682 -5.476 -2.315) 5.984 25.573 ( 0.682 -5.476 2.315) 5.984 25.857 ( -1.231 6.614 -5.558) 8.727 25.857 ( -1.231 6.614 5.558) 8.727 26.097 ( -0.480 3.016 -4.903) 5.776 26.097 ( -0.480 3.016 4.903) 5.776 26.359 ( 2.616 -3.499 -7.788) 8.930 26.359 ( 2.616 -3.499 7.788) 8.930 26.553 ( 1.645 -10.161 -3.056) 10.737 26.553 ( 1.645 -10.161 3.056) 10.737 ======================= Grid point 64 (24/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 12.972 3.070 -6.948) 15.032 1.481 ( 12.972 3.070 6.948) 15.032 1.506 ( 10.267 3.750 -6.546) 12.740 1.506 ( 10.267 3.750 6.546) 12.740 1.696 ( -1.960 -1.198 -4.733) 5.261 1.696 ( -1.960 -1.198 4.733) 5.261 1.705 ( -3.194 0.771 -1.282) 3.527 1.705 ( -3.194 0.771 1.282) 3.527 1.792 ( -0.866 -0.053 -2.125) 2.296 1.792 ( -0.866 -0.053 2.125) 2.296 1.865 ( -6.941 2.373 -4.760) 8.744 1.865 ( -6.941 2.373 4.760) 8.744 1.966 ( -0.002 2.727 -3.011) 4.062 1.966 ( -0.002 2.727 3.011) 4.062 2.027 ( -6.377 1.115 -3.473) 7.346 2.027 ( -6.377 1.115 3.473) 7.346 2.205 ( 3.389 -2.666 -3.842) 5.775 2.205 ( 3.389 -2.666 3.842) 5.775 2.261 ( -0.858 -1.855 -1.751) 2.691 2.261 ( -0.858 -1.855 1.751) 2.691 2.324 ( 3.431 0.017 -4.007) 5.275 2.324 ( 3.431 0.017 4.007) 5.275 2.382 ( -0.742 -0.486 -2.256) 2.424 2.382 ( -0.742 -0.486 2.256) 2.424 2.406 ( 2.015 1.415 -1.226) 2.750 2.406 ( 2.015 1.415 1.226) 2.750 2.481 ( -2.596 0.831 -1.415) 3.071 2.481 ( -2.596 0.831 1.415) 3.071 2.587 ( 4.483 0.447 -2.069) 4.957 2.587 ( 4.483 0.447 2.069) 4.957 2.639 ( 0.111 -1.600 -1.988) 2.554 2.639 ( 0.111 -1.600 1.988) 2.554 2.696 ( -0.345 -0.823 -1.852) 2.055 2.696 ( -0.345 -0.823 1.852) 2.055 2.717 ( -1.861 -4.936 -2.297) 5.753 2.717 ( -1.861 -4.936 2.297) 5.753 2.814 ( 8.486 1.787 -4.343) 9.699 2.814 ( 8.486 1.787 4.343) 9.699 2.986 ( -5.842 -1.279 -1.784) 6.241 2.986 ( -5.842 -1.279 1.784) 6.241 3.119 ( 8.767 0.372 -3.290) 9.371 3.119 ( 8.767 0.372 3.290) 9.371 3.212 ( 0.020 0.727 -1.403) 1.581 3.212 ( 0.020 0.727 1.403) 1.581 3.288 ( 1.944 2.612 -5.674) 6.542 3.288 ( 1.944 2.612 5.674) 6.542 3.410 ( -5.737 -0.563 -1.277) 5.905 3.410 ( -5.737 -0.563 1.277) 5.905 3.487 ( -0.452 0.526 -1.588) 1.733 3.487 ( -0.452 0.526 1.588) 1.733 3.550 ( -6.814 -0.106 -4.206) 8.009 3.550 ( -6.814 -0.106 4.206) 8.009 3.717 ( 2.724 1.708 -3.115) 4.476 3.717 ( 2.724 1.708 3.115) 4.476 3.742 ( 0.017 1.468 -1.208) 1.901 3.742 ( 0.017 1.468 1.208) 1.901 3.778 ( -0.404 -1.941 -1.028) 2.234 3.778 ( -0.404 -1.941 1.028) 2.234 3.873 ( -6.746 0.680 -2.375) 7.184 3.873 ( -6.746 0.680 2.375) 7.184 3.955 ( 2.005 1.042 -2.616) 3.457 3.955 ( 2.005 1.042 2.616) 3.457 4.031 ( -4.344 0.326 -0.931) 4.455 4.031 ( -4.344 0.326 0.931) 4.455 4.142 ( 1.746 3.727 -1.256) 4.303 4.142 ( 1.746 3.727 1.256) 4.303 4.198 ( -2.398 4.105 -1.125) 4.885 4.198 ( -2.398 4.105 1.125) 4.885 4.310 ( 1.860 -0.886 -0.301) 2.082 4.310 ( 1.860 -0.886 0.301) 2.082 4.401 ( -4.555 -1.992 -1.519) 5.198 4.401 ( -4.555 -1.992 1.519) 5.198 4.547 ( 3.921 -1.329 -1.196) 4.310 4.547 ( 3.921 -1.329 1.196) 4.310 4.587 ( 2.257 -1.015 -3.678) 4.434 4.587 ( 2.257 -1.015 3.678) 4.434 4.664 ( -2.961 -1.870 -3.641) 5.052 4.664 ( -2.961 -1.870 3.641) 5.052 4.697 ( -4.668 -0.855 -0.487) 4.771 4.697 ( -4.668 -0.855 0.487) 4.771 4.800 ( 1.133 0.640 -3.910) 4.121 4.800 ( 1.133 0.640 3.910) 4.121 4.863 ( -4.232 1.813 -3.720) 5.919 4.863 ( -4.232 1.813 3.720) 5.919 5.061 ( 6.548 -4.816 -5.128) 9.611 5.061 ( 6.548 -4.816 5.128) 9.611 5.165 ( -0.763 -4.912 -7.238) 8.781 5.165 ( -0.763 -4.912 7.238) 8.781 5.381 ( 7.192 -2.445 -1.257) 7.700 5.381 ( 7.192 -2.445 1.257) 7.700 5.436 ( 2.174 -2.641 -1.356) 3.680 5.436 ( 2.174 -2.641 1.356) 3.680 5.558 ( 1.752 1.200 -1.033) 2.361 5.558 ( 1.752 1.200 1.033) 2.361 5.630 ( -4.601 -1.517 -1.207) 4.993 5.630 ( -4.601 -1.517 1.207) 4.993 5.846 ( 1.503 4.848 -0.909) 5.157 5.846 ( 1.503 4.848 0.909) 5.157 5.884 ( -2.184 1.584 -0.702) 2.788 5.884 ( -2.184 1.584 0.702) 2.788 6.087 ( 2.993 -0.900 -2.159) 3.799 6.087 ( 2.993 -0.900 2.159) 3.799 6.122 ( -0.134 -2.626 -2.848) 3.876 6.122 ( -0.134 -2.626 2.848) 3.876 6.283 ( 0.883 1.211 -0.161) 1.508 6.283 ( 0.883 1.211 0.161) 1.508 6.319 ( 0.017 1.253 -0.297) 1.288 6.319 ( 0.017 1.253 0.297) 1.288 6.404 ( 0.537 -0.189 -0.368) 0.678 6.404 ( 0.537 -0.189 0.368) 0.678 6.449 ( -1.709 -2.337 -1.387) 3.210 6.449 ( -1.709 -2.337 1.387) 3.210 6.508 ( 2.340 -0.872 -1.437) 2.881 6.508 ( 2.340 -0.872 1.437) 2.881 6.566 ( 0.290 0.724 -1.191) 1.424 6.566 ( 0.290 0.724 1.191) 1.424 6.579 ( -1.721 -0.499 -2.430) 3.020 6.579 ( -1.721 -0.499 2.430) 3.020 6.624 ( -2.264 -1.485 -0.199) 2.715 6.624 ( -2.264 -1.485 0.199) 2.715 6.770 ( -0.176 3.666 -1.367) 3.916 6.770 ( -0.176 3.666 1.367) 3.916 6.790 ( -1.872 4.499 -0.929) 4.961 6.790 ( -1.872 4.499 0.929) 4.961 6.889 ( 3.078 1.446 -2.084) 3.989 6.889 ( 3.078 1.446 2.084) 3.989 6.959 ( -2.878 1.191 -2.918) 4.268 6.959 ( -2.878 1.191 2.918) 4.268 7.214 ( 2.303 2.576 -1.195) 3.656 7.214 ( 2.303 2.576 1.195) 3.656 7.259 ( -1.906 3.092 -1.424) 3.901 7.259 ( -1.906 3.092 1.424) 3.901 7.448 ( 4.865 -3.058 -4.093) 7.055 7.448 ( 4.865 -3.058 4.093) 7.055 7.517 ( -1.525 -3.439 -5.841) 6.947 7.517 ( -1.525 -3.439 5.841) 6.947 8.425 ( 3.363 2.266 -10.649) 11.395 8.425 ( 3.363 2.266 10.649) 11.395 8.493 ( -2.968 2.748 -10.482) 11.235 8.493 ( -2.968 2.748 10.482) 11.235 8.642 ( 7.442 -2.995 -13.404) 15.621 8.642 ( 7.442 -2.995 13.404) 15.621 8.791 ( -6.855 -4.618 -16.375) 18.343 8.791 ( -6.855 -4.618 16.375) 18.343 10.510 ( 2.433 0.410 -2.277) 3.357 10.510 ( 2.433 0.410 2.277) 3.357 10.559 ( -1.527 0.705 -2.136) 2.718 10.559 ( -1.527 0.705 2.136) 2.718 10.584 ( 0.574 -0.782 -1.070) 1.444 10.584 ( 0.574 -0.782 1.070) 1.444 10.616 ( -1.689 -0.305 -1.238) 2.117 10.616 ( -1.689 -0.305 1.238) 2.117 11.047 ( 4.525 1.114 -0.765) 4.722 11.047 ( 4.525 1.114 0.765) 4.722 11.101 ( 2.321 -0.424 -0.343) 2.384 11.101 ( 2.321 -0.424 0.343) 2.384 11.179 ( -2.303 0.949 -1.926) 3.149 11.179 ( -2.303 0.949 1.926) 3.149 11.238 ( -4.612 -0.586 -2.359) 5.214 11.238 ( -4.612 -0.586 2.359) 5.214 13.942 ( 2.651 0.532 -1.073) 2.909 13.942 ( 2.651 0.532 1.073) 2.909 13.971 ( 0.123 1.400 -0.658) 1.551 13.971 ( 0.123 1.400 0.658) 1.551 14.081 ( 4.049 -2.420 -0.588) 4.754 14.081 ( 4.049 -2.420 0.588) 4.754 14.133 ( -1.297 -1.161 -1.671) 2.413 14.133 ( -1.297 -1.161 1.671) 2.413 14.203 ( 1.484 1.777 -1.267) 2.639 14.203 ( 1.484 1.777 1.267) 2.639 14.271 ( -3.177 -0.062 -2.181) 3.854 14.271 ( -3.177 -0.062 2.181) 3.854 14.354 ( 1.834 -2.093 -1.054) 2.976 14.354 ( 1.834 -2.093 1.054) 2.976 14.410 ( -2.964 -2.091 -0.402) 3.649 14.410 ( -2.964 -2.091 0.402) 3.649 14.546 ( 0.493 2.164 -1.555) 2.710 14.546 ( 0.493 2.164 1.555) 2.710 14.566 ( -1.103 1.919 -2.532) 3.363 14.566 ( -1.103 1.919 2.532) 3.363 14.675 ( 1.796 -0.220 -1.773) 2.534 14.675 ( 1.796 -0.220 1.773) 2.534 14.728 ( -3.143 -1.605 -1.523) 3.844 14.728 ( -3.143 -1.605 1.523) 3.844 22.873 ( 0.162 -0.439 -0.365) 0.593 22.873 ( 0.162 -0.439 0.365) 0.593 22.876 ( -0.063 -0.504 -0.147) 0.529 22.876 ( -0.063 -0.504 0.147) 0.529 22.926 ( 0.195 0.697 -0.309) 0.787 22.926 ( 0.195 0.697 0.309) 0.787 22.932 ( -0.289 0.467 -0.085) 0.556 22.932 ( -0.289 0.467 0.085) 0.556 24.543 ( 1.737 7.559 -3.049) 8.333 24.543 ( 1.737 7.559 3.049) 8.333 24.588 ( -2.701 5.802 -2.627) 6.918 24.588 ( -2.701 5.802 2.627) 6.918 24.920 ( 3.929 -2.596 -1.135) 4.844 24.920 ( 3.929 -2.596 1.135) 4.844 24.954 ( 1.520 -3.980 -2.835) 5.118 24.954 ( 1.520 -3.980 2.835) 5.118 25.149 ( -0.510 2.356 -1.791) 3.003 25.149 ( -0.510 2.356 1.791) 3.003 25.156 ( -1.282 2.916 -2.008) 3.766 25.156 ( -1.282 2.916 2.008) 3.766 25.449 ( -0.709 -3.921 -6.252) 7.413 25.449 ( -0.709 -3.921 6.252) 7.413 25.509 ( -5.333 -6.686 -6.340) 10.646 25.509 ( -5.333 -6.686 6.340) 10.646 25.924 ( 6.361 7.849 -0.966) 10.149 25.924 ( 6.361 7.849 0.966) 10.149 26.046 ( -4.648 5.392 -2.585) 7.574 26.046 ( -4.648 5.392 2.585) 7.574 26.451 ( 5.437 -5.828 -6.459) 10.258 26.451 ( 5.437 -5.828 6.459) 10.258 26.542 ( -2.861 -8.078 -4.775) 9.810 26.542 ( -2.861 -8.078 4.775) 9.810 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.000 13.387 -9.464) 16.395 1.295 ( 0.000 13.387 9.464) 16.395 1.357 ( 0.000 8.500 -9.600) 12.822 1.357 ( 0.000 8.500 9.600) 12.822 1.586 ( 0.000 -5.606 -3.330) 6.520 1.586 ( 0.000 -5.606 3.330) 6.520 1.628 ( 0.000 -11.321 -4.547) 12.200 1.628 ( 0.000 -11.321 4.547) 12.200 1.843 ( 0.000 0.820 -2.020) 2.180 1.843 ( 0.000 0.820 2.020) 2.180 1.862 ( 0.000 -1.230 -2.654) 2.925 1.862 ( 0.000 -1.230 2.654) 2.925 2.014 ( 0.000 0.959 -4.829) 4.923 2.014 ( 0.000 0.959 4.829) 4.923 2.076 ( 0.000 -4.872 -2.482) 5.468 2.076 ( 0.000 -4.872 2.482) 5.468 2.251 ( 0.000 6.081 -6.905) 9.201 2.251 ( 0.000 6.081 6.905) 9.201 2.277 ( 0.000 2.529 -2.947) 3.883 2.277 ( 0.000 2.529 2.947) 3.883 2.340 ( 0.000 7.739 -11.432) 13.806 2.340 ( 0.000 7.739 11.432) 13.806 2.368 ( 0.000 -2.217 -3.396) 4.056 2.368 ( 0.000 -2.217 3.396) 4.056 2.419 ( 0.000 1.720 -2.397) 2.950 2.419 ( 0.000 1.720 2.397) 2.950 2.489 ( 0.000 3.339 -3.494) 4.833 2.489 ( 0.000 3.339 3.494) 4.833 2.550 ( 0.000 0.181 -2.377) 2.384 2.550 ( 0.000 0.181 2.377) 2.384 2.582 ( 0.000 -4.404 -0.976) 4.511 2.582 ( 0.000 -4.404 0.976) 4.511 2.669 ( 0.000 -2.061 -1.050) 2.314 2.669 ( 0.000 -2.061 1.050) 2.314 2.675 ( 0.000 -2.904 -0.451) 2.939 2.675 ( 0.000 -2.904 0.451) 2.939 2.863 ( 0.000 2.905 -0.596) 2.965 2.863 ( 0.000 2.905 0.596) 2.965 2.914 ( 0.000 -0.180 -2.982) 2.987 2.914 ( 0.000 -0.180 2.982) 2.987 2.997 ( 0.000 -0.326 -2.422) 2.444 2.997 ( 0.000 -0.326 2.422) 2.444 3.065 ( 0.000 -9.420 -7.920) 12.307 3.065 ( 0.000 -9.420 7.920) 12.307 3.382 ( 0.000 4.511 -2.689) 5.252 3.382 ( 0.000 4.511 2.689) 5.252 3.435 ( 0.000 -1.225 -1.696) 2.092 3.435 ( 0.000 -1.225 1.696) 2.092 3.565 ( 0.000 1.281 -4.186) 4.377 3.565 ( 0.000 1.281 4.186) 4.377 3.597 ( 0.000 -2.025 -3.707) 4.224 3.597 ( 0.000 -2.025 3.707) 4.224 3.782 ( 0.000 4.255 -2.397) 4.883 3.782 ( 0.000 4.255 2.397) 4.883 3.836 ( 0.000 0.099 -1.136) 1.140 3.836 ( 0.000 0.099 1.136) 1.140 3.909 ( 0.000 -0.742 -1.327) 1.520 3.909 ( 0.000 -0.742 1.327) 1.520 3.917 ( 0.000 -2.491 -2.299) 3.390 3.917 ( 0.000 -2.491 2.299) 3.390 3.986 ( 0.000 2.946 -2.509) 3.869 3.986 ( 0.000 2.946 2.509) 3.869 4.045 ( 0.000 -2.214 -1.998) 2.983 4.045 ( 0.000 -2.214 1.998) 2.983 4.167 ( 0.000 0.292 -6.071) 6.078 4.167 ( 0.000 0.292 6.071) 6.078 4.194 ( 0.000 -0.847 -5.776) 5.838 4.194 ( 0.000 -0.847 5.776) 5.838 4.320 ( 0.000 -1.614 -8.168) 8.326 4.320 ( 0.000 -1.614 8.168) 8.326 4.335 ( 0.000 -1.775 -10.015) 10.171 4.335 ( 0.000 -1.775 10.015) 10.171 4.501 ( 0.000 3.401 -4.177) 5.386 4.501 ( 0.000 3.401 4.177) 5.386 4.587 ( 0.000 -5.455 -4.335) 6.968 4.587 ( 0.000 -5.455 4.335) 6.968 4.742 ( 0.000 2.816 -1.965) 3.434 4.742 ( 0.000 2.816 1.965) 3.434 4.770 ( 0.000 0.771 -0.494) 0.916 4.770 ( 0.000 0.771 0.494) 0.916 4.897 ( 0.000 0.224 -5.216) 5.221 4.897 ( 0.000 0.224 5.216) 5.221 4.924 ( 0.000 -1.986 -3.403) 3.940 4.924 ( 0.000 -1.986 3.403) 3.940 5.017 ( 0.000 0.651 -4.610) 4.655 5.017 ( 0.000 0.651 4.610) 4.655 5.035 ( 0.000 -1.575 -2.725) 3.148 5.035 ( 0.000 -1.575 2.725) 3.148 5.293 ( 0.000 4.513 -3.798) 5.899 5.293 ( 0.000 4.513 3.798) 5.899 5.349 ( 0.000 -1.728 -3.325) 3.747 5.349 ( 0.000 -1.728 3.325) 3.747 5.581 ( 0.000 3.634 -1.462) 3.917 5.581 ( 0.000 3.634 1.462) 3.917 5.621 ( 0.000 -0.468 -1.130) 1.223 5.621 ( 0.000 -0.468 1.130) 1.223 5.845 ( 0.000 -0.420 -2.130) 2.171 5.845 ( 0.000 -0.420 2.130) 2.171 5.852 ( 0.000 -0.644 -1.237) 1.395 5.852 ( 0.000 -0.644 1.237) 1.395 6.002 ( 0.000 -1.058 -2.610) 2.816 6.002 ( 0.000 -1.058 2.610) 2.816 6.013 ( 0.000 -2.607 -0.764) 2.716 6.013 ( 0.000 -2.607 0.764) 2.716 6.286 ( 0.000 1.019 -2.545) 2.741 6.286 ( 0.000 1.019 2.545) 2.741 6.298 ( 0.000 -0.354 -2.464) 2.489 6.298 ( 0.000 -0.354 2.464) 2.489 6.416 ( 0.000 -0.966 -1.441) 1.735 6.416 ( 0.000 -0.966 1.441) 1.735 6.429 ( 0.000 -1.761 -1.129) 2.091 6.429 ( 0.000 -1.761 1.129) 2.091 6.537 ( 0.000 2.002 -1.896) 2.757 6.537 ( 0.000 2.002 1.896) 2.757 6.565 ( 0.000 -0.629 -2.514) 2.592 6.565 ( 0.000 -0.629 2.514) 2.592 6.630 ( 0.000 1.461 -1.509) 2.100 6.630 ( 0.000 1.461 1.509) 2.100 6.638 ( 0.000 0.525 -2.365) 2.423 6.638 ( 0.000 0.525 2.365) 2.423 6.786 ( 0.000 -0.626 -2.499) 2.576 6.786 ( 0.000 -0.626 2.499) 2.576 6.788 ( 0.000 -0.891 -4.124) 4.220 6.788 ( 0.000 -0.891 4.124) 4.220 6.964 ( 0.000 3.042 -2.564) 3.979 6.964 ( 0.000 3.042 2.564) 3.979 6.992 ( 0.000 0.283 -3.138) 3.151 6.992 ( 0.000 0.283 3.138) 3.151 7.205 ( 0.000 0.864 -1.887) 2.075 7.205 ( 0.000 0.864 1.887) 2.075 7.230 ( 0.000 -1.816 -1.478) 2.341 7.230 ( 0.000 -1.816 1.478) 2.341 7.419 ( 0.000 2.950 -4.289) 5.206 7.419 ( 0.000 2.950 4.289) 5.206 7.459 ( 0.000 -0.763 -5.991) 6.040 7.459 ( 0.000 -0.763 5.991) 6.040 8.373 ( 0.000 1.243 -10.589) 10.662 8.373 ( 0.000 1.243 10.589) 10.662 8.394 ( 0.000 -1.024 -9.059) 9.117 8.394 ( 0.000 -1.024 9.059) 9.117 8.684 ( 0.000 6.859 -12.119) 13.925 8.684 ( 0.000 6.859 12.119) 13.925 8.824 ( 0.000 -8.149 -15.930) 17.893 8.824 ( 0.000 -8.149 15.930) 17.893 10.457 ( 0.000 -0.140 -2.060) 2.064 10.457 ( 0.000 -0.140 2.060) 2.064 10.468 ( 0.000 -1.047 -0.945) 1.410 10.468 ( 0.000 -1.047 0.945) 1.410 10.657 ( 0.000 0.514 -3.205) 3.246 10.657 ( 0.000 0.514 3.205) 3.246 10.661 ( 0.000 0.041 -2.829) 2.829 10.661 ( 0.000 0.041 2.829) 2.829 10.966 ( 0.000 1.599 -2.447) 2.923 10.966 ( 0.000 1.599 2.447) 2.923 11.002 ( 0.000 -2.205 -3.144) 3.840 11.002 ( 0.000 -2.205 3.144) 3.840 11.296 ( 0.000 0.282 -3.228) 3.240 11.296 ( 0.000 0.282 3.228) 3.240 11.304 ( 0.000 -0.651 -2.652) 2.731 11.304 ( 0.000 -0.651 2.652) 2.731 13.865 ( 0.000 0.428 -0.897) 0.994 13.865 ( 0.000 0.428 0.897) 0.994 13.871 ( 0.000 -0.152 -1.125) 1.135 13.871 ( 0.000 -0.152 1.125) 1.135 14.063 ( 0.000 5.104 -0.334) 5.115 14.063 ( 0.000 5.104 0.334) 5.115 14.157 ( 0.000 -4.679 -1.587) 4.941 14.157 ( 0.000 -4.679 1.587) 4.941 14.174 ( 0.000 1.002 -1.594) 1.883 14.174 ( 0.000 1.002 1.594) 1.883 14.205 ( 0.000 -2.266 -1.646) 2.801 14.205 ( 0.000 -2.266 1.646) 2.801 14.437 ( 0.000 1.629 -1.774) 2.409 14.437 ( 0.000 1.629 1.774) 2.409 14.455 ( 0.000 -0.439 -2.123) 2.167 14.455 ( 0.000 -0.439 2.123) 2.167 14.577 ( 0.000 0.981 -2.167) 2.379 14.577 ( 0.000 0.981 2.167) 2.379 14.590 ( 0.000 -0.173 -3.287) 3.292 14.590 ( 0.000 -0.173 3.287) 3.292 14.712 ( 0.000 2.737 -2.459) 3.679 14.712 ( 0.000 2.737 2.459) 3.679 14.764 ( 0.000 -2.960 -1.360) 3.258 14.764 ( 0.000 -2.960 1.360) 3.258 22.869 ( 0.000 -0.127 -0.295) 0.321 22.869 ( 0.000 -0.127 0.295) 0.321 22.869 ( 0.000 -0.139 -0.503) 0.521 22.869 ( 0.000 -0.139 0.503) 0.521 22.936 ( 0.000 0.395 -0.665) 0.773 22.936 ( 0.000 0.395 0.665) 0.773 22.939 ( 0.000 0.058 -0.611) 0.614 22.939 ( 0.000 0.058 0.611) 0.614 24.670 ( 0.000 7.133 -4.376) 8.368 24.670 ( 0.000 7.133 4.376) 8.368 24.748 ( 0.000 -1.332 -3.139) 3.409 24.748 ( 0.000 -1.332 3.139) 3.409 24.749 ( 0.000 0.810 -1.900) 2.066 24.749 ( 0.000 0.810 1.900) 2.066 24.774 ( 0.000 -2.301 -3.049) 3.819 24.774 ( 0.000 -2.301 3.049) 3.819 25.258 ( 0.000 2.600 -4.256) 4.988 25.258 ( 0.000 2.600 4.256) 4.988 25.278 ( 0.000 1.158 -3.870) 4.040 25.278 ( 0.000 1.158 3.870) 4.040 25.497 ( 0.000 -0.960 -2.273) 2.468 25.497 ( 0.000 -0.960 2.273) 2.468 25.504 ( 0.000 -1.947 -2.817) 3.424 25.504 ( 0.000 -1.947 2.817) 3.424 25.986 ( 0.000 6.857 -7.607) 10.241 25.986 ( 0.000 6.857 7.607) 10.241 26.102 ( 0.000 -2.764 -8.042) 8.504 26.102 ( 0.000 -2.764 8.042) 8.504 26.300 ( 0.000 -2.316 -7.225) 7.587 26.300 ( 0.000 -2.316 7.225) 7.587 26.317 ( 0.000 -6.904 -3.026) 7.538 26.317 ( 0.000 -6.904 3.026) 7.538 ======================= Grid point 72 (26/27) ======================= q-point: ( 0.20 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 8.210 11.217 -6.127) 15.191 1.403 ( 8.210 11.217 6.127) 15.191 1.434 ( 7.220 7.904 -7.738) 13.209 1.434 ( 7.220 7.904 7.738) 13.209 1.602 ( 1.707 -5.429 -3.216) 6.537 1.602 ( 1.707 -5.429 3.216) 6.537 1.656 ( 2.063 -9.179 -3.541) 10.052 1.656 ( 2.063 -9.179 3.541) 10.052 1.827 ( -1.015 1.866 -2.127) 3.006 1.827 ( -1.015 1.866 2.127) 3.006 1.886 ( 0.922 -4.251 -2.844) 5.197 1.886 ( 0.922 -4.251 2.844) 5.197 2.038 ( 1.817 2.864 -2.406) 4.158 2.038 ( 1.817 2.864 2.406) 4.158 2.116 ( 3.049 -4.704 -1.818) 5.893 2.116 ( 3.049 -4.704 1.818) 5.893 2.159 ( -5.005 5.247 -4.624) 8.600 2.159 ( -5.005 5.247 4.624) 8.600 2.254 ( -4.133 -3.869 -4.837) 7.446 2.254 ( -4.133 -3.869 4.837) 7.446 2.329 ( -0.706 5.526 -5.459) 7.799 2.329 ( -0.706 5.526 5.459) 7.799 2.403 ( 0.873 2.398 -4.118) 4.845 2.403 ( 0.873 2.398 4.118) 4.845 2.423 ( -0.256 2.477 -0.683) 2.582 2.423 ( -0.256 2.477 0.683) 2.582 2.505 ( 2.436 3.966 -1.423) 4.867 2.505 ( 2.436 3.966 1.423) 4.867 2.550 ( 0.260 -1.673 -0.424) 1.745 2.550 ( 0.260 -1.673 0.424) 1.745 2.593 ( 2.263 -2.183 -1.005) 3.301 2.593 ( 2.263 -2.183 1.005) 3.301 2.649 ( -1.312 -2.305 -0.649) 2.731 2.649 ( -1.312 -2.305 0.649) 2.731 2.664 ( -0.403 -2.000 -0.360) 2.071 2.664 ( -0.403 -2.000 0.360) 2.071 2.831 ( -1.698 4.183 -3.791) 5.896 2.831 ( -1.698 4.183 3.791) 5.896 2.934 ( 0.247 -5.329 -2.968) 6.105 2.934 ( 0.247 -5.329 2.968) 6.105 3.029 ( 3.915 2.406 -2.337) 5.156 3.029 ( 3.915 2.406 2.337) 5.156 3.111 ( 3.989 -6.432 -5.092) 9.122 3.111 ( 3.989 -6.432 5.092) 9.122 3.370 ( -1.167 4.412 -4.129) 6.154 3.370 ( -1.167 4.412 4.129) 6.154 3.428 ( -0.916 -2.029 -4.042) 4.615 3.428 ( -0.916 -2.029 4.042) 4.615 3.543 ( -1.151 2.966 -4.546) 5.549 3.543 ( -1.151 2.966 4.546) 5.549 3.607 ( -0.096 -2.922 -4.395) 5.279 3.607 ( -0.096 -2.922 4.395) 5.279 3.742 ( -3.443 2.689 -3.779) 5.776 3.742 ( -3.443 2.689 3.779) 5.776 3.785 ( -4.355 -1.085 -4.514) 6.365 3.785 ( -4.355 -1.085 4.514) 6.365 3.864 ( -3.616 1.102 -3.436) 5.108 3.864 ( -3.616 1.102 3.436) 5.108 3.901 ( -0.657 -2.609 -2.722) 3.828 3.901 ( -0.657 -2.609 2.722) 3.828 3.978 ( 1.274 3.426 -1.646) 4.009 3.978 ( 1.274 3.426 1.646) 4.009 4.057 ( -0.019 -4.212 -3.379) 5.400 4.057 ( -0.019 -4.212 3.379) 5.400 4.211 ( 2.399 3.899 -2.584) 5.257 4.211 ( 2.399 3.899 2.584) 5.257 4.247 ( 1.859 2.683 -3.656) 4.901 4.247 ( 1.859 2.683 3.656) 4.901 4.341 ( 2.742 -1.767 -2.900) 4.364 4.341 ( 2.742 -1.767 2.900) 4.364 4.371 ( 1.219 -2.132 -3.440) 4.227 4.371 ( 1.219 -2.132 3.440) 4.227 4.452 ( -1.638 2.325 -3.210) 4.289 4.452 ( -1.638 2.325 3.210) 4.289 4.543 ( -3.536 -6.356 -3.077) 7.897 4.543 ( -3.536 -6.356 3.077) 7.897 4.716 ( -2.127 2.849 -3.248) 4.816 4.716 ( -2.127 2.849 3.248) 4.816 4.774 ( -2.112 -1.952 -0.672) 2.953 4.774 ( -2.112 -1.952 0.672) 2.953 4.869 ( -3.983 4.204 -4.036) 7.059 4.869 ( -3.983 4.204 4.036) 7.059 4.946 ( -1.013 -1.016 -4.296) 4.529 4.946 ( -1.013 -1.016 4.296) 4.529 4.988 ( -2.203 -1.188 -2.408) 3.473 4.988 ( -2.203 -1.188 2.408) 3.473 5.024 ( 1.359 -3.396 -3.133) 4.816 5.024 ( 1.359 -3.396 3.133) 4.816 5.254 ( 2.354 3.931 -1.307) 4.765 5.254 ( 2.354 3.931 1.307) 4.765 5.330 ( 0.599 -3.814 -2.108) 4.398 5.330 ( 0.599 -3.814 2.108) 4.398 5.589 ( 0.295 3.192 -0.911) 3.333 5.589 ( 0.295 3.192 0.911) 3.333 5.640 ( -0.372 -2.468 -0.794) 2.619 5.640 ( -0.372 -2.468 0.794) 2.619 5.885 ( 4.047 3.813 -1.564) 5.776 5.885 ( 4.047 3.813 1.564) 5.776 5.932 ( 2.730 0.311 -2.369) 3.628 5.932 ( 2.730 0.311 2.369) 3.628 5.989 ( 1.260 -1.254 -0.574) 1.868 5.989 ( 1.260 -1.254 0.574) 1.868 6.033 ( 1.162 -3.696 -2.917) 4.850 6.033 ( 1.162 -3.696 2.917) 4.850 6.293 ( 0.428 0.707 -1.128) 1.398 6.293 ( 0.428 0.707 1.128) 1.398 6.299 ( 0.765 0.223 -0.451) 0.915 6.299 ( 0.765 0.223 0.451) 0.915 6.397 ( -0.452 0.198 -0.940) 1.062 6.397 ( -0.452 0.198 0.940) 1.062 6.430 ( -0.308 -2.883 -1.063) 3.088 6.430 ( -0.308 -2.883 1.063) 3.088 6.525 ( -1.384 2.422 -1.685) 3.259 6.525 ( -1.384 2.422 1.685) 3.259 6.563 ( -0.690 -1.193 -1.842) 2.301 6.563 ( -0.690 -1.193 1.842) 2.301 6.624 ( -0.603 0.527 -2.552) 2.675 6.624 ( -0.603 0.527 2.552) 2.675 6.632 ( -1.189 -0.210 -3.744) 3.934 6.632 ( -1.189 -0.210 3.744) 3.934 6.801 ( 1.596 1.130 -2.093) 2.864 6.801 ( 1.596 1.130 2.093) 2.864 6.819 ( 2.412 -0.653 -2.435) 3.489 6.819 ( 2.412 -0.653 2.435) 3.489 6.950 ( -1.277 4.253 -2.488) 5.090 6.950 ( -1.277 4.253 2.488) 5.090 6.998 ( -0.065 -0.567 -3.161) 3.212 6.998 ( -0.065 -0.567 3.161) 3.212 7.219 ( 1.721 2.292 -1.360) 3.173 7.219 ( 1.721 2.292 1.360) 3.173 7.272 ( 3.456 -3.038 -1.211) 4.758 7.272 ( 3.456 -3.038 1.211) 4.758 7.392 ( -1.868 3.932 -4.628) 6.353 7.392 ( -1.868 3.932 4.628) 6.353 7.460 ( -0.285 -3.033 -6.279) 6.979 7.460 ( -0.285 -3.033 6.279) 6.979 8.404 ( 2.992 2.266 -10.416) 11.071 8.404 ( 2.992 2.266 10.416) 11.071 8.446 ( 4.561 -2.142 -10.282) 11.450 8.446 ( 4.561 -2.142 10.282) 11.450 8.653 ( -2.794 6.220 -11.738) 13.575 8.653 ( -2.794 6.220 11.738) 13.575 8.783 ( -3.778 -7.615 -15.181) 17.399 8.783 ( -3.778 -7.615 15.181) 17.399 10.475 ( 1.907 0.858 -1.994) 2.890 10.475 ( 1.907 0.858 1.994) 2.890 10.501 ( 2.508 -1.749 -1.216) 3.291 10.501 ( 2.508 -1.749 1.216) 3.291 10.636 ( -1.913 0.767 -1.525) 2.564 10.636 ( -1.913 0.767 1.525) 2.564 10.645 ( -1.489 -0.237 -1.982) 2.491 10.645 ( -1.489 -0.237 1.982) 2.491 10.994 ( 2.756 1.466 -1.648) 3.530 10.994 ( 2.756 1.466 1.648) 3.530 11.022 ( 2.235 -1.544 -2.018) 3.384 11.022 ( 2.235 -1.544 2.018) 3.384 11.267 ( -2.609 0.960 -2.567) 3.784 11.267 ( -2.609 0.960 2.567) 3.784 11.287 ( -2.010 -1.159 -2.485) 3.400 11.287 ( -2.010 -1.159 2.485) 3.400 13.895 ( 2.831 0.940 -0.671) 3.058 13.895 ( 2.831 0.940 0.671) 3.058 13.916 ( 3.773 -1.165 -0.796) 4.028 13.916 ( 3.773 -1.165 0.796) 4.028 14.060 ( -0.251 4.388 -0.707) 4.451 14.060 ( -0.251 4.388 0.707) 4.451 14.135 ( -1.455 -2.757 -1.952) 3.678 14.135 ( -1.455 -2.757 1.952) 3.678 14.195 ( 1.291 -0.213 -0.872) 1.572 14.195 ( 1.291 -0.213 0.872) 1.572 14.217 ( 1.198 -2.298 -0.845) 2.726 14.217 ( 1.198 -2.298 0.845) 2.726 14.405 ( -2.849 1.812 -1.333) 3.630 14.405 ( -2.849 1.812 1.333) 3.630 14.434 ( -2.286 -1.408 -1.435) 3.044 14.434 ( -2.286 -1.408 1.435) 3.044 14.578 ( 0.214 1.449 -1.558) 2.139 14.578 ( 0.214 1.449 1.558) 2.139 14.592 ( 0.323 0.096 -2.718) 2.739 14.592 ( 0.323 0.096 2.718) 2.739 14.696 ( -1.401 2.160 -2.532) 3.611 14.696 ( -1.401 2.160 2.532) 3.611 14.741 ( -2.079 -2.734 -1.248) 3.654 14.741 ( -2.079 -2.734 1.248) 3.654 22.867 ( -0.072 -0.077 -0.194) 0.220 22.867 ( -0.072 -0.077 0.194) 0.220 22.869 ( -0.040 -0.264 -0.171) 0.317 22.869 ( -0.040 -0.264 0.171) 0.317 22.936 ( 0.039 0.445 -0.446) 0.631 22.936 ( 0.039 0.445 0.446) 0.631 22.940 ( 0.025 0.063 -0.379) 0.385 22.940 ( 0.025 0.063 0.379) 0.385 24.679 ( 0.907 7.855 -3.492) 8.644 24.679 ( 0.907 7.855 3.492) 8.644 24.729 ( -0.479 4.572 -2.067) 5.041 24.729 ( -0.479 4.572 2.067) 5.041 24.791 ( 2.426 -4.346 -2.407) 5.528 24.791 ( 2.426 -4.346 2.407) 5.528 24.806 ( 2.798 -3.673 -2.894) 5.449 24.806 ( 2.798 -3.673 2.894) 5.449 25.230 ( -1.911 3.400 -3.377) 5.158 25.230 ( -1.911 3.400 3.377) 5.158 25.255 ( -2.054 1.608 -3.026) 3.995 25.255 ( -2.054 1.608 3.026) 3.995 25.453 ( -3.894 -2.004 -2.998) 5.307 25.453 ( -3.894 -2.004 2.998) 5.307 25.475 ( -3.500 -4.349 -1.376) 5.750 25.475 ( -3.500 -4.349 1.376) 5.750 26.005 ( 2.715 9.313 -2.860) 10.114 26.005 ( 2.715 9.313 2.860) 10.114 26.139 ( 2.996 -1.518 -4.230) 5.401 26.139 ( 2.996 -1.518 4.230) 5.401 26.285 ( -0.077 -2.008 -2.402) 3.131 26.285 ( -0.077 -2.008 2.402) 3.131 26.361 ( 1.935 -8.647 -1.961) 9.075 26.361 ( 1.935 -8.647 1.961) 9.075 ======================= Grid point 74 (27/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 6.525 4.954 -5.306) 9.761 1.558 ( 6.525 4.954 5.306) 9.761 1.592 ( 5.156 5.067 -5.249) 8.933 1.592 ( 5.156 5.067 5.249) 8.933 1.651 ( 2.501 -3.979 -1.840) 5.047 1.651 ( 2.501 -3.979 1.840) 5.047 1.684 ( -0.082 -3.701 -2.021) 4.218 1.684 ( -0.082 -3.701 2.021) 4.218 1.809 ( 0.630 3.196 -2.887) 4.353 1.809 ( 0.630 3.196 2.887) 4.353 1.878 ( -2.513 -1.997 -4.275) 5.346 1.878 ( -2.513 -1.997 4.275) 5.346 2.006 ( -2.813 1.932 -2.614) 4.299 2.006 ( -2.813 1.932 2.614) 4.299 2.052 ( -5.278 -0.262 -1.363) 5.458 2.052 ( -5.278 -0.262 1.363) 5.458 2.178 ( 3.596 1.400 -5.036) 6.345 2.178 ( 3.596 1.400 5.036) 6.345 2.245 ( 0.483 -0.527 -1.757) 1.897 2.245 ( 0.483 -0.527 1.757) 1.897 2.292 ( -0.317 -1.382 -3.189) 3.490 2.292 ( -0.317 -1.382 3.189) 3.490 2.355 ( -3.623 -3.989 -3.553) 6.455 2.355 ( -3.623 -3.989 3.553) 6.455 2.467 ( 3.480 5.794 -0.359) 6.768 2.467 ( 3.480 5.794 0.359) 6.768 2.526 ( -1.622 2.947 -1.233) 3.582 2.526 ( -1.622 2.947 1.233) 3.582 2.568 ( 1.175 -2.279 -0.870) 2.707 2.568 ( 1.175 -2.279 0.870) 2.707 2.596 ( -1.432 -3.892 -0.746) 4.214 2.596 ( -1.432 -3.892 0.746) 4.214 2.659 ( 1.189 0.131 -1.903) 2.248 2.659 ( 1.189 0.131 1.903) 2.248 2.677 ( -0.030 -1.255 -1.561) 2.003 2.677 ( -0.030 -1.255 1.561) 2.003 2.864 ( 5.461 3.607 -4.379) 7.874 2.864 ( 5.461 3.607 4.379) 7.874 2.936 ( -0.599 -3.824 -1.401) 4.116 2.936 ( -0.599 -3.824 1.401) 4.116 3.147 ( 7.151 2.716 -2.158) 7.948 3.147 ( 7.151 2.716 2.158) 7.948 3.201 ( 3.564 -2.325 -0.787) 4.327 3.201 ( 3.564 -2.325 0.787) 4.327 3.337 ( -1.467 2.615 -4.521) 5.425 3.337 ( -1.467 2.615 4.521) 5.425 3.383 ( -3.831 -2.334 -3.680) 5.802 3.383 ( -3.831 -2.334 3.680) 5.802 3.531 ( 0.297 4.166 -5.728) 7.089 3.531 ( 0.297 4.166 5.728) 7.089 3.573 ( -3.117 1.256 -3.920) 5.163 3.573 ( -3.117 1.256 3.920) 5.163 3.688 ( -1.133 -2.449 -3.488) 4.409 3.688 ( -1.133 -2.449 3.488) 4.409 3.707 ( -2.568 -3.414 -4.333) 6.085 3.707 ( -2.568 -3.414 4.333) 6.085 3.831 ( 1.002 4.349 -2.284) 5.013 3.831 ( 1.002 4.349 2.284) 5.013 3.882 ( -1.939 -0.785 -1.187) 2.405 3.882 ( -1.939 -0.785 1.187) 2.405 3.972 ( -1.036 1.806 -2.090) 2.950 3.972 ( -1.036 1.806 2.090) 2.950 4.017 ( -4.011 -2.148 -1.473) 4.782 4.017 ( -4.011 -2.148 1.473) 4.782 4.237 ( 1.510 5.305 -1.668) 5.763 4.237 ( 1.510 5.305 1.668) 5.763 4.270 ( -0.836 2.315 -1.100) 2.696 4.270 ( -0.836 2.315 1.100) 2.696 4.308 ( -0.552 1.245 -0.424) 1.426 4.308 ( -0.552 1.245 0.424) 1.426 4.357 ( -4.189 -3.228 -1.294) 5.445 4.357 ( -4.189 -3.228 1.294) 5.445 4.515 ( 5.862 -0.875 -1.065) 6.021 4.515 ( 5.862 -0.875 1.065) 6.021 4.544 ( 4.498 -3.571 -3.335) 6.641 4.544 ( 4.498 -3.571 3.335) 6.641 4.638 ( -5.185 0.170 -2.263) 5.660 4.638 ( -5.185 0.170 2.263) 5.660 4.663 ( -6.653 -2.283 -3.101) 7.687 4.663 ( -6.653 -2.283 3.101) 7.687 4.852 ( 2.480 4.713 -8.000) 9.611 4.852 ( 2.480 4.713 8.000) 9.611 4.926 ( -3.494 4.499 -5.231) 7.734 4.926 ( -3.494 4.499 5.231) 7.734 4.958 ( 4.193 -5.298 -5.984) 9.025 4.958 ( 4.193 -5.298 5.984) 9.025 5.047 ( -2.172 -7.121 -7.278) 10.411 5.047 ( -2.172 -7.121 7.278) 10.411 5.359 ( 5.141 0.162 -0.861) 5.215 5.359 ( 5.141 0.162 0.861) 5.215 5.384 ( 2.713 -2.404 -1.075) 3.781 5.384 ( 2.713 -2.404 1.075) 3.781 5.578 ( -0.731 1.131 -0.888) 1.613 5.578 ( -0.731 1.131 0.888) 1.613 5.602 ( -2.707 -1.492 -0.882) 3.214 5.602 ( -2.707 -1.492 0.882) 3.214 5.926 ( 0.258 3.058 -2.299) 3.835 5.926 ( 0.258 3.058 2.299) 3.835 5.932 ( -0.606 2.948 -3.205) 4.397 5.932 ( -0.606 2.948 3.205) 4.397 6.055 ( 2.738 -1.885 -1.951) 3.854 6.055 ( 2.738 -1.885 1.951) 3.854 6.069 ( 1.441 -2.884 -2.757) 4.243 6.069 ( 1.441 -2.884 2.757) 4.243 6.312 ( 1.940 1.697 -0.670) 2.663 6.312 ( 1.940 1.697 0.670) 2.663 6.332 ( 1.472 -0.078 -1.247) 1.931 6.332 ( 1.472 -0.078 1.247) 1.931 6.397 ( -0.419 -0.082 -0.384) 0.574 6.397 ( -0.419 -0.082 0.384) 0.574 6.414 ( -1.506 -1.591 -2.321) 3.192 6.414 ( -1.506 -1.591 2.321) 3.192 6.514 ( 1.653 1.659 -2.627) 3.519 6.514 ( 1.653 1.659 2.627) 3.519 6.552 ( 0.237 -1.848 -1.946) 2.694 6.552 ( 0.237 -1.848 1.946) 2.694 6.583 ( -2.765 0.562 -4.065) 4.948 6.583 ( -2.765 0.562 4.065) 4.948 6.598 ( -2.227 -1.194 -3.017) 3.935 6.598 ( -2.227 -1.194 3.017) 3.935 6.838 ( 1.900 3.250 -2.218) 4.370 6.838 ( 1.900 3.250 2.218) 4.370 6.863 ( 0.759 1.415 -0.748) 1.771 6.863 ( 0.759 1.415 0.748) 1.771 6.924 ( -0.041 2.960 -0.548) 3.011 6.924 ( -0.041 2.960 0.548) 3.011 6.968 ( -2.749 -0.858 -2.524) 3.830 6.968 ( -2.749 -0.858 2.524) 3.830 7.274 ( 3.190 3.837 -2.227) 5.464 7.274 ( 3.190 3.837 2.227) 5.464 7.323 ( -0.603 2.053 -3.032) 3.711 7.323 ( -0.603 2.053 3.032) 3.711 7.382 ( 2.277 -2.248 -2.728) 4.205 7.382 ( 2.277 -2.248 2.728) 4.205 7.437 ( -2.106 -4.848 -5.382) 7.543 7.437 ( -2.106 -4.848 5.382) 7.543 8.483 ( 4.371 3.889 -11.000) 12.460 8.483 ( 4.371 3.889 11.000) 12.460 8.547 ( 2.542 -0.349 -7.528) 7.953 8.547 ( 2.542 -0.349 7.528) 7.953 8.591 ( -0.670 1.170 -6.774) 6.907 8.591 ( -0.670 1.170 6.774) 6.907 8.686 ( -5.480 -6.282 -13.657) 16.000 8.686 ( -5.480 -6.282 13.657) 16.000 10.526 ( 2.790 1.317 -1.749) 3.547 10.526 ( 2.790 1.317 1.749) 3.547 10.553 ( 2.301 -1.396 -1.343) 3.008 10.553 ( 2.301 -1.396 1.343) 3.008 10.587 ( -2.579 1.005 -1.020) 2.950 10.587 ( -2.579 1.005 1.020) 2.950 10.605 ( -2.290 -0.847 -1.226) 2.732 10.605 ( -2.290 -0.847 1.226) 2.732 11.070 ( 4.109 1.227 -0.632) 4.335 11.070 ( 4.109 1.227 0.632) 4.335 11.089 ( 3.409 -0.888 -0.311) 3.537 11.089 ( 3.409 -0.888 0.311) 3.537 11.201 ( -3.106 1.300 -1.636) 3.743 11.201 ( -3.106 1.300 1.636) 3.743 11.223 ( -3.889 -1.064 -1.821) 4.424 11.223 ( -3.889 -1.064 1.821) 4.424 13.960 ( 2.890 1.365 -0.653) 3.262 13.960 ( 2.890 1.365 0.653) 3.262 13.984 ( 1.408 -0.656 -0.345) 1.591 13.984 ( 1.408 -0.656 0.345) 1.591 14.065 ( 1.299 1.201 -0.892) 1.982 14.065 ( 1.299 1.201 0.892) 1.982 14.102 ( -1.774 -2.129 -1.255) 3.042 14.102 ( -1.774 -2.129 1.255) 3.042 14.229 ( 2.426 1.177 -1.236) 2.966 14.229 ( 2.426 1.177 1.236) 2.966 14.254 ( 1.818 -1.558 -1.123) 2.644 14.254 ( 1.818 -1.558 1.123) 2.644 14.336 ( -2.846 0.537 -0.992) 3.062 14.336 ( -2.846 0.537 0.992) 3.062 14.365 ( -3.947 -2.371 -0.630) 4.647 14.365 ( -3.947 -2.371 0.630) 4.647 14.591 ( 0.916 2.132 -1.258) 2.640 14.591 ( 0.916 2.132 1.258) 2.640 14.601 ( 0.224 1.247 -1.303) 1.817 14.601 ( 0.224 1.247 1.303) 1.817 14.670 ( -0.475 0.058 -1.982) 2.039 14.670 ( -0.475 0.058 1.982) 2.039 14.692 ( -2.266 -2.054 -1.183) 3.279 14.692 ( -2.266 -2.054 1.183) 3.279 22.867 ( 0.040 -0.163 -0.098) 0.194 22.867 ( 0.040 -0.163 0.098) 0.194 22.868 ( -0.054 -0.275 -0.060) 0.286 22.868 ( -0.054 -0.275 0.060) 0.286 22.937 ( 0.070 0.384 -0.186) 0.432 22.937 ( 0.070 0.384 0.186) 0.432 22.939 ( -0.084 0.189 -0.113) 0.235 22.939 ( -0.084 0.189 0.113) 0.235 24.703 ( 1.212 8.842 -2.327) 9.224 24.703 ( 1.212 8.842 2.327) 9.224 24.721 ( -0.505 7.908 -2.021) 8.178 24.721 ( -0.505 7.908 2.021) 8.178 24.844 ( 2.278 -5.827 -2.676) 6.805 24.844 ( 2.278 -5.827 2.676) 6.805 24.857 ( 1.361 -6.437 -3.558) 7.479 24.857 ( 1.361 -6.437 3.558) 7.479 25.206 ( -0.305 3.366 -1.801) 3.830 25.206 ( -0.305 3.366 1.801) 3.830 25.215 ( -1.307 2.789 -1.516) 3.433 25.215 ( -1.307 2.789 1.516) 3.433 25.371 ( -2.640 -3.513 -3.995) 5.939 25.371 ( -2.640 -3.513 3.995) 5.939 25.387 ( -3.823 -5.488 -3.343) 7.477 25.387 ( -3.823 -5.488 3.343) 7.477 26.093 ( 4.992 10.052 -1.736) 11.357 26.093 ( 4.992 10.052 1.736) 11.357 26.168 ( -1.443 6.721 -3.217) 7.590 26.168 ( -1.443 6.721 3.217) 7.590 26.311 ( 2.892 -8.136 -3.571) 9.344 26.311 ( 2.892 -8.136 3.571) 9.344 26.366 ( -1.581 -9.836 -2.903) 10.376 26.366 ( -1.581 -9.836 2.903) 10.376 =================== 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 3/21600 10.0 365.649 412.487 219.779 0.000 0.000 -0.000 3/21600 20.0 60.589 56.047 42.920 0.000 0.000 0.000 3/21600 30.0 21.709 19.147 15.654 0.000 0.000 0.000 3/21600 40.0 11.310 9.820 8.209 0.000 0.000 0.000 3/21600 50.0 7.213 6.190 5.253 0.000 0.000 0.000 3/21600 60.0 5.179 4.399 3.779 0.000 0.000 0.000 3/21600 70.0 4.008 3.375 2.931 0.000 0.000 0.000 3/21600 80.0 3.263 2.728 2.391 0.000 0.000 0.000 3/21600 90.0 2.752 2.288 2.021 0.000 0.000 0.000 3/21600 100.0 2.382 1.972 1.754 0.000 0.000 0.000 3/21600 110.0 2.102 1.734 1.552 0.000 0.000 0.000 3/21600 120.0 1.883 1.549 1.393 0.000 0.000 0.000 3/21600 130.0 1.707 1.402 1.266 0.000 0.000 0.000 3/21600 140.0 1.563 1.281 1.161 0.000 0.000 0.000 3/21600 150.0 1.442 1.181 1.074 0.000 0.000 0.000 3/21600 160.0 1.340 1.097 0.999 0.000 0.000 0.000 3/21600 170.0 1.252 1.024 0.935 0.000 0.000 0.000 3/21600 180.0 1.176 0.962 0.879 0.000 0.000 0.000 3/21600 190.0 1.109 0.907 0.830 0.000 0.000 0.000 3/21600 200.0 1.050 0.859 0.787 0.000 0.000 0.000 3/21600 210.0 0.997 0.817 0.748 0.000 0.000 0.000 3/21600 220.0 0.949 0.779 0.713 0.000 0.000 0.000 3/21600 230.0 0.907 0.745 0.681 0.000 0.000 0.000 3/21600 240.0 0.868 0.714 0.653 0.000 0.000 0.000 3/21600 250.0 0.833 0.687 0.626 0.000 0.000 0.000 3/21600 260.0 0.800 0.661 0.603 0.000 0.000 0.000 3/21600 270.0 0.771 0.638 0.580 0.000 0.000 0.000 3/21600 280.0 0.743 0.616 0.560 0.000 0.000 0.000 3/21600 290.0 0.718 0.597 0.541 0.000 0.000 0.000 3/21600 300.0 0.694 0.578 0.524 0.000 0.000 0.000 3/21600 310.0 0.672 0.561 0.507 0.000 0.000 0.000 3/21600 320.0 0.651 0.545 0.492 0.000 0.000 0.000 3/21600 330.0 0.632 0.530 0.478 0.000 0.000 0.000 3/21600 340.0 0.614 0.516 0.464 0.000 0.000 0.000 3/21600 350.0 0.597 0.503 0.452 0.000 0.000 0.000 3/21600 360.0 0.581 0.491 0.440 0.000 0.000 0.000 3/21600 370.0 0.566 0.479 0.428 0.000 0.000 0.000 3/21600 380.0 0.552 0.468 0.418 0.000 0.000 0.000 3/21600 390.0 0.538 0.457 0.407 0.000 0.000 0.000 3/21600 400.0 0.525 0.447 0.398 0.000 0.000 0.000 3/21600 410.0 0.513 0.438 0.389 0.000 0.000 0.000 3/21600 420.0 0.501 0.429 0.380 0.000 0.000 0.000 3/21600 430.0 0.490 0.420 0.371 0.000 0.000 0.000 3/21600 440.0 0.479 0.411 0.364 0.000 0.000 0.000 3/21600 450.0 0.469 0.403 0.356 0.000 0.000 0.000 3/21600 460.0 0.459 0.396 0.349 0.000 0.000 0.000 3/21600 470.0 0.450 0.388 0.342 0.000 0.000 0.000 3/21600 480.0 0.441 0.381 0.335 0.000 0.000 0.000 3/21600 490.0 0.432 0.374 0.328 0.000 0.000 0.000 3/21600 500.0 0.424 0.368 0.322 0.000 0.000 0.000 3/21600 510.0 0.416 0.362 0.316 0.000 0.000 0.000 3/21600 520.0 0.409 0.355 0.310 0.000 0.000 0.000 3/21600 530.0 0.401 0.350 0.305 0.000 0.000 0.000 3/21600 540.0 0.394 0.344 0.300 0.000 0.000 0.000 3/21600 550.0 0.387 0.338 0.294 0.000 0.000 0.000 3/21600 560.0 0.381 0.333 0.289 0.000 0.000 0.000 3/21600 570.0 0.374 0.328 0.285 0.000 0.000 0.000 3/21600 580.0 0.368 0.323 0.280 0.000 0.000 0.000 3/21600 590.0 0.362 0.318 0.276 0.000 0.000 0.000 3/21600 600.0 0.356 0.313 0.271 0.000 0.000 0.000 3/21600 610.0 0.351 0.309 0.267 0.000 0.000 0.000 3/21600 620.0 0.345 0.304 0.263 0.000 0.000 0.000 3/21600 630.0 0.340 0.300 0.259 0.000 0.000 0.000 3/21600 640.0 0.335 0.296 0.255 0.000 0.000 0.000 3/21600 650.0 0.330 0.292 0.251 0.000 0.000 0.000 3/21600 660.0 0.325 0.288 0.248 0.000 0.000 0.000 3/21600 670.0 0.321 0.284 0.244 0.000 0.000 0.000 3/21600 680.0 0.316 0.280 0.241 0.000 0.000 0.000 3/21600 690.0 0.312 0.277 0.237 0.000 0.000 0.000 3/21600 700.0 0.308 0.273 0.234 0.000 0.000 0.000 3/21600 710.0 0.303 0.270 0.231 0.000 0.000 0.000 3/21600 720.0 0.299 0.266 0.228 0.000 0.000 0.000 3/21600 730.0 0.295 0.263 0.225 0.000 0.000 0.000 3/21600 740.0 0.292 0.260 0.222 0.000 0.000 0.000 3/21600 750.0 0.288 0.257 0.219 0.000 0.000 0.000 3/21600 760.0 0.284 0.253 0.217 0.000 0.000 0.000 3/21600 770.0 0.281 0.250 0.214 0.000 0.000 0.000 3/21600 780.0 0.277 0.248 0.211 0.000 0.000 0.000 3/21600 790.0 0.274 0.245 0.209 0.000 0.000 0.000 3/21600 800.0 0.270 0.242 0.206 0.000 0.000 0.000 3/21600 810.0 0.267 0.239 0.204 0.000 0.000 0.000 3/21600 820.0 0.264 0.237 0.201 0.000 0.000 0.000 3/21600 830.0 0.261 0.234 0.199 0.000 0.000 0.000 3/21600 840.0 0.258 0.231 0.197 0.000 0.000 0.000 3/21600 850.0 0.255 0.229 0.195 0.000 0.000 0.000 3/21600 860.0 0.252 0.226 0.192 0.000 0.000 0.000 3/21600 870.0 0.249 0.224 0.190 0.000 0.000 0.000 3/21600 880.0 0.247 0.222 0.188 0.000 0.000 0.000 3/21600 890.0 0.244 0.219 0.186 0.000 0.000 0.000 3/21600 900.0 0.241 0.217 0.184 0.000 0.000 0.000 3/21600 910.0 0.239 0.215 0.182 0.000 0.000 0.000 3/21600 920.0 0.236 0.213 0.180 0.000 0.000 0.000 3/21600 930.0 0.234 0.211 0.178 0.000 0.000 0.000 3/21600 940.0 0.231 0.209 0.177 0.000 0.000 0.000 3/21600 950.0 0.229 0.207 0.175 0.000 0.000 0.000 3/21600 960.0 0.227 0.205 0.173 0.000 0.000 0.000 3/21600 970.0 0.225 0.203 0.171 0.000 0.000 0.000 3/21600 980.0 0.222 0.201 0.170 0.000 0.000 0.000 3/21600 990.0 0.220 0.199 0.168 0.000 0.000 0.000 3/21600 1000.0 0.218 0.197 0.166 0.000 0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:33:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|